From prasenjit.jnc at gmail.com  Sat Jan  1 05:45:27 2011
From: prasenjit.jnc at gmail.com (Prasenjit Ghosh)
Date: Sat, 1 Jan 2011 10:15:27 +0530
Subject: [Pw_forum] Happy New Year
In-Reply-To: <EAD716FE-C39C-4DC0-B11E-C61017086E57@sissa.it>
References: <EAD716FE-C39C-4DC0-B11E-C61017086E57@sissa.it>
Message-ID: <AANLkTiko-OfYTA66B449s15YRGZRke6s9029GgFE+Z_c@mail.gmail.com>

Haapy & productive new year to all of you.

Prasenjit

On 31 December 2010 22:20, Stefano Baroni <baroni at sissa.it> wrote:
> Dear Quantum Espressionists,
> two lines just to wish all of you a successful and most happy New Year.
> May peace, freedom, and tolerance be with all of us!
> All the best to all
> Stefano B
> ---
> Stefano Baroni - SISSA??&??DEMOCRITOS National Simulation Center - Trieste
> http://stefano.baroni.me?[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni
> (skype)
> La morale est une logique de l'action comme la logique est une morale de la
> pens?e - Jean Piaget
> Please, if possible, don't??send me MS Word or PowerPoint attachments
> Why? See:??http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>



-- 
PRASENJIT GHOSH,
Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790

From abmus007 at gmail.com  Sat Jan  1 10:26:59 2011
From: abmus007 at gmail.com (Abolore Musari)
Date: Sat, 1 Jan 2011 03:26:59 -0600
Subject: [Pw_forum] atomic positions
Message-ID: <AANLkTinC_ZftHRYBFputhZWqDLfE-fgp8B_fG6jm20M2@mail.gmail.com>

Dear QE User,
I need help concerning the atomic positions to compute the band structure of
materials am working on. Pls take Sio2 in the examples file as an example.
pls i need u to explain in details how the atomic positions of the elements
of sio2 are gotten so that I can apply the same method to get mine. Pls  I
really need a detailed explanation
Thanks and happy new year to all

Abolore Abdulganiy
Dept of physics
University of ibadan, Nigeria
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110101/27a55f8b/attachment.htm 

From mansourehp at gmail.com  Sat Jan  1 13:33:15 2011
From: mansourehp at gmail.com (Mansoureh Pashangpour)
Date: Sat, 1 Jan 2011 16:03:15 +0330
Subject: [Pw_forum] WanT (fwd)
In-Reply-To: <alpine.LNX.2.00.1012301320220.12003@kepler.materials.ox.ac.uk>
References: <alpine.LNX.2.00.1012301320220.12003@kepler.materials.ox.ac.uk>
Message-ID: <AANLkTin=ZkmhuuPqi_u9=8XugHHWzDj9OvSytvBvtLch@mail.gmail.com>

Dear Dr. Ferretti
I have installed it successfully, it works well and the problem is solved.
Thanks a lot for your attention and help.
Mansoureh Pashangpour
Islamic Azad University -Tehran

On 12/30/10, Andrea Ferretti <ferretti at mit.edu> wrote:
>
>
>
> Dear M. Pashangpour,
>
> please note want-2.1.0 is obsolete now. A number of problems have been fixed
> since then, so I strongly recommend to use a newer version of the code, such
> as
> want-2.3.0 (the one that comes with quantum-espresso):
>
> http://qe-forge.org/frs/download.php/99/want-2.3.0.tar.gz
>
> let me know if the problem you've observed is still there.
>
> all the best
> andrea
>
> --
> Andrea Ferretti
> Oxford University, Department of Materials
> Parks Road, Oxford OX1 3PH, UK
> Tel: +44 (0)1865 612792;  Skype: andrea_ferretti
> URL: http://quasiamore.mit.edu
>
> Please, if possible, don't send me MS Word or PowerPoint attachments
> Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
>
>
>> Dear all
>> I would like to run test10 of WanT code but I have recieved following
>> message.What dose it mean and how can I solve it?
>> M. Pashangpour
>> Islamic Azad University of Tehran
>>
>>
>> ?======================================================================
>> ????????????? =??????????????????????????????????????????? =
>> ????????????? =???? *** WanT *** Wannier Transport Code??? =
>> ????????????? =??????? (www.wannier-transport.org)???????? =
>> ????????????? =????? Ultra Soft Pseudopotential Implem.??? =
>> ????????????? =??????????????????????????????????????????? =
>> ? ======================================================================
>>
>>
>> ? Program <conductor>? v. 2.1.0? starts ...
>> ? Date 29Dec2010 at 19:25:15
>>
>> ???? Serial run.
>>
>> ????????? BUILT :??? Mon Dec 27 22:17:47 2010
>> ?????????? HOST :??? i686-pc-linux-gnu
>> ?????????? ARCH :??? ia32
>> ???????????? CC :??? cc
>> ??????????? CPP :??? cpp
>> ??????????? F90 :??? gfortran
>> ??????????? F77 :??? gfortran
>> ?? ??????DFLAGS :??? -D__FFTW -D__USE_INTERNAL_FFTW
>> ????? BLAS LIBS :??? ../libs/blas.a
>> ??? LAPACK LIBS :??? ../libs/lapack.a
>> ?????? FFT LIBS :
>> ????? MASS LIBS :
>>
>>
>> *** glibc detected *** /root/want/want-2.1.1/bin/conductor.x: malloc():
>> memory corruption (fast): 0x0ac346d0 ***
>> ======= Backtrace: =========
>> /lib/libc.so.6[0xc907e4]
>> /lib/libc.so.6[0xc93846]
>> /lib/libc.so.6(__libc_malloc+0x95)[0xc94c55]
>> /usr/lib/libgfortran.so.3[0x15700d]
>> /usr/lib/libgfortran.so.3(_gfortran_string_trim+0x71)[0x1dda11]
>> /root/want/want-2.1.1/bin/conductor.x[0x808f26c]
>> /root/want/want-2.1.1/bin/conductor.x[0x805bcce]
>> /root/want/want-2.1.1/bin/conductor.x[0x80572dc]
>> /root/want/want-2.1.1/bin/conductor.x[0x8049921]
>> /root/want/want-2.1.1/bin/conductor.x[0x820ad59]
>> /lib/libc.so.6(__libc_start_main+0xe6)[0xc395d6]
>> /root/want/want-2.1.1/bin/conductor.x[0x80497f1]
>> ======= Memory map: ========
>> 00110000-00111000 r-xp 00110000 00:00 0????????? [vdso]
>> 0012a000-00146000 r-xp 00000000 08:0a 2000193??? /lib/ld-2.8.so
>> 00146000-00147000 r--p 0001c000 08:0a 2000193??? /lib/ld-2.8.so
>> 00147000-00148000 rw-p 0001d000 08:0a 2000193??? /lib/ld-2.8.so
>> 00148000-001f5000 r-xp 00000000 08:0a 1679370
>> /usr/lib/libgfortran.so.3.0.0
>> 001f5000-001f7000 rw-p 000ac000 08:0a 1679370
>> /usr/lib/libgfortran.so.3.0.0
>> 00c23000-00d86000 r-xp 00000000 08:0a 2000194??? /lib/libc-2.8.so
>> 00d86000-00d88000 r--p 00163000 08:0a 2000194??? /lib/libc-2.8.so
>> 00d88000-00d89000 rw-p 00165000 08:0a 2000194??? /lib/libc-2.8.so
>> 00d89000-00d8c000 rw-p 00d89000 00:00 0
>> 00d8e000-00db5000 r-xp 00000000 08:0a 2000207??? /lib/libm-2.8.so
>> 00db5000-00db6000 r--p 00026000 08:0a 2000207??? /lib/libm-2.8.so
>> 00db6000-00db7000 rw-p 00027000 08:0a 2000207??? /lib/libm-2.8.so
>> 059e8000-059f5000 r-xp 00000000 08:0a 2000219
>> /lib/libgcc_s-4.3.0-20080428.so.1
>> 059f5000-059f6000 rw-p 0000c000 08:0a 2000219
>> /lib/libgcc_s-4.3.0-20080428.so.1
>> 08048000-08215000 r-xp 00000000 08:0a 1362230
>> /root/want/want-2.1.1/transport/conductor.x
>> 08215000-08219000 rw-p 001cd000 08:0a 1362230
>> /root/want/want-2.1.1/transport/conductor.x
>> 08219000-08c66000 rw-p 08219000 00:00 0
>> 0ac11000-0ac55000 rw-p 0ac11000 00:00 0????????? [heap]
>> b7b9e000-b7c3d000 rw-p b7b9e000 00:00 0
>> b7f00000-b7f21000 rw-p b7f00000 00:00 0
>> b7f21000-b8000000 ---p b7f21000 00:00 0
>> b8005000-b807e000 rw-p b8005000 00:00 0
>> bfe55000-bfe91000 rw-p bffc4000 00:00 0????????? [stack]
>> Aborted
>>
>>
>

From ttduyle at gmail.com  Sat Jan  1 18:34:38 2011
From: ttduyle at gmail.com (Duy Le)
Date: Sat, 1 Jan 2011 12:34:38 -0500
Subject: [Pw_forum] atomic positions
In-Reply-To: <AANLkTinC_ZftHRYBFputhZWqDLfE-fgp8B_fG6jm20M2@mail.gmail.com>
References: <AANLkTinC_ZftHRYBFputhZWqDLfE-fgp8B_fG6jm20M2@mail.gmail.com>
Message-ID: <AANLkTin-OtMAjWE039WFTP=Q9iopytUzbzmVcqU7+n-o@mail.gmail.com>

I believe that you can find detailed description here
http://www.quantum-espresso.org/input-syntax/INPUT_PW.html
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



On Sat, Jan 1, 2011 at 4:26 AM, Abolore Musari <abmus007 at gmail.com> wrote:
> Dear QE User,
> I need help concerning the atomic positions to compute the band structure of
> materials am working on. Pls take Sio2 in the examples file as an example.
> pls i need u to explain in details how the atomic positions of the elements
> of sio2 are gotten so that I can apply the same method to get mine. Pls? I
> really need a detailed explanation
> Thanks and happy new year to all
>
> Abolore Abdulganiy
> Dept of physics
> University of ibadan, Nigeria
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>

From abmus007 at gmail.com  Sat Jan  1 22:21:55 2011
From: abmus007 at gmail.com (Abolore Musari)
Date: Sat, 1 Jan 2011 15:21:55 -0600
Subject: [Pw_forum] atomic positions
In-Reply-To: <AANLkTin-OtMAjWE039WFTP=Q9iopytUzbzmVcqU7+n-o@mail.gmail.com>
References: <AANLkTinC_ZftHRYBFputhZWqDLfE-fgp8B_fG6jm20M2@mail.gmail.com>
	<AANLkTin-OtMAjWE039WFTP=Q9iopytUzbzmVcqU7+n-o@mail.gmail.com>
Message-ID: <AANLkTi=nP0z8+1QJtW046GOOTwXd9J489_pR7X_Gp4w1@mail.gmail.com>

Pls this is not sufficient for me what I really need is how they got the
following values for Si O atoms in their  x-position y-position z-position
O 3.0 14.8 1.2
O 7.2 6.8 1.0
O 2.0 6.0 4.7
O 6.5 14.0 4.8
O 4.0 11.2 7.9
O 9.0 3.2 8.0
O 3.9 4.8 9.1
O 8.6 12.8 9.1
O 3.2 1.2 5.5
O 7.8 9.3 5.5
O 2.0 10.0 2.0
O 6.5 2.0 2.0
Si 0.3 8.0 3.4
Si 5.0 0.0 3.4
Si 2.1 12.2 -0.0
Si 6.7 4.2 -0.0
Si 2.2 3.8 6.8
Si 7.0 11.8 6.8
Pls I would appreciate a more elaborate explanation.

Thanks

Abdul ganiy Musari
Dept Of Physics
University of Ibadan
Nigeria.
On Sat, Jan 1, 2011 at 11:34 AM, Duy Le <ttduyle at gmail.com> wrote:

> I believe that you can find detailed description here
> http://www.quantum-espresso.org/input-syntax/INPUT_PW.html
> --------------------------------------------------
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
>
> "Men don't need hand to do things"
>
>
>
> On Sat, Jan 1, 2011 at 4:26 AM, Abolore Musari <abmus007 at gmail.com> wrote:
> > Dear QE User,
> > I need help concerning the atomic positions to compute the band structure
> of
> > materials am working on. Pls take Sio2 in the examples file as an
> example.
> > pls i need u to explain in details how the atomic positions of the
> elements
> > of sio2 are gotten so that I can apply the same method to get mine. Pls
> I
> > really need a detailed explanation
> > Thanks and happy new year to all
> >
> > Abolore Abdulganiy
> > Dept of physics
> > University of ibadan, Nigeria
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110101/8df40829/attachment.htm 

From eyvaz_isaev at yahoo.com  Sat Jan  1 23:18:02 2011
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sat, 1 Jan 2011 14:18:02 -0800 (PST)
Subject: [Pw_forum] atomic positions
In-Reply-To: <AANLkTi=nP0z8+1QJtW046GOOTwXd9J489_pR7X_Gp4w1@mail.gmail.com>
References: <AANLkTinC_ZftHRYBFputhZWqDLfE-fgp8B_fG6jm20M2@mail.gmail.com>
	<AANLkTin-OtMAjWE039WFTP=Q9iopytUzbzmVcqU7+n-o@mail.gmail.com>
	<AANLkTi=nP0z8+1QJtW046GOOTwXd9J489_pR7X_Gp4w1@mail.gmail.com>
Message-ID: <486869.31034.qm@web65713.mail.ac4.yahoo.com>

Dear Abalore,

I suppose, what you really need are 
1. Reading any textbook on solid state physics
2. Learning example files (download from QE web-site).

Please do simple tests before starting a large job. Only in this way you can 
understand what you are doing, i.e. you can understand how parameters you assign 
affect on results. 


As concerns atomic positions, either search on Internet or have a look at 
http://cst-www.nrl.navy.mil/lattice>

Good luck!

Bests,
Eyvaz.  
-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com




________________________________
From: Abolore Musari <abmus007 at gmail.com>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Sat, January 1, 2011 10:21:55 PM
Subject: Re: [Pw_forum] atomic positions

Pls this is not sufficient for me what I really need is how they got the 
following values for Si O atoms in their  x-position y-position z-position
O 3.0 14.8 1.2
O 7.2 6.8 1.0
O 2.0 6.0 4.7
O 6.5 14.0 4.8
O 4.0 11.2 7.9
O 9.0 3.2 8.0
O 3.9 4.8 9.1
O 8.6 12.8 9.1
O 3.2 1.2 5.5
O 7.8 9.3 5.5
O 2.0 10.0 2.0
O 6.5 2.0 2.0
Si 0.3 8.0 3.4
Si 5.0 0.0 3.4
Si 2.1 12.2 -0.0
Si 6.7 4.2 -0.0
Si 2.2 3.8 6.8
Si 7.0 11.8 6.8
Pls I would appreciate a more elaborate explanation.

Thanks

Abdul ganiy Musari
Dept Of Physics
University of Ibadan
Nigeria.

On Sat, Jan 1, 2011 at 11:34 AM, Duy Le <ttduyle at gmail.com> wrote:

I believe that you can find detailed description here
>http://www.quantum-espresso.org/input-syntax/INPUT_PW.html
>--------------------------------------------------
>Duy Le
>PhD Student
>Department of Physics
>University of Central Florida.
>
>"Men don't need hand to do things"
>
>
>
>
>On Sat, Jan 1, 2011 at 4:26 AM, Abolore Musari <abmus007 at gmail.com> wrote:
>> Dear QE User,
>> I need help concerning the atomic positions to compute the band structure of
>> materials am working on. Pls take Sio2 in the examples file as an example.
>> pls i need u to explain in details how the atomic positions of the elements
>> of sio2 are gotten so that I can apply the same method to get mine. Pls  I
>> really need a detailed explanation
>> Thanks and happy new year to all
>>
>> Abolore Abdulganiy
>> Dept of physics
>> University of ibadan, Nigeria
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>



      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110101/d19af833/attachment.htm 

From w2agz at w2agz.com  Sun Jan  2 06:20:47 2011
From: w2agz at w2agz.com (W2AGZ)
Date: Sat, 1 Jan 2011 21:20:47 -0800
Subject: [Pw_forum] PlotPhon Questions
Message-ID: <072701cbaa3c$d15920b0$740b6210$@w2agz.com>

To the Forum, I'm sure my inquiry will wind up on the doorstep of Eyvaz, so
I'll address this directly to him shortly.

 

But firstly, let me echo Stephano's New Year's Greeting...it could not have
been put more eloquently...unless it had been in Italian!  In fact, I think
we can all celebrate again in another two weeks on the occassion of the "old
Russian New Year's." 

 

I, too, am a fan of Jean Piaget, and one my favorite quotes (in English) is,
"Scientific knowledge is in perpetual evolution; it finds itself changed
from one day to the next."  The Democritos movement is at the forefront of
such evolution worldwide, and, in fact, imho, thus deserves the Peace Prize
much more than the recipient two years ago.

 

OK...to business.  Eyvaz, 

1)      Thanks very much for creating PlotPhon.  It's a great contribution
to the "QE toolbox."

2)      Could you supply us the input files for pw.x and ph.x that created
the output for q2r.x to process into the *.fc files for the "three
examples?"

3)      In particular, and especially, for AL_FCC and Al444.fc.  I typically
use the Al parameters of Example 07 and the *.fc files don't match, even
when I use your value of the lattice constant.  (Ex07 uses a lattice
constant of 7.50 au, and PlotPhon uses 7.653 (??), while I usually use 4.050
(Ang))

4)      Now for a question likely very naive...

a.       Al444.fc contains something like 584 permutations on "interatomic
force constants," indexed according the 4x4x4 MP input.  It seems to me that
there are (perhaps) two different nearest-neighbor Al-Al distances in the
fcc unit cell, so...

b.      Is there a simple way to relate the *.fc output into pairwise
"interatomic force constants?"

 

OK...Otro vez, Feliz Anyo Nuevo a los Todos y mucho mas in el Futuro.

 

-          Paul Grant

-          Senior Life Fellow, American Physical Society

-          w2agz at w2agz.com

-          www.w2agz.com

 

 

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110101/17043b39/attachment-0001.htm 

From wumindt2 at zju.edu.cn  Tue Jan  4 06:56:55 2011
From: wumindt2 at zju.edu.cn (wumindt2)
Date: Tue, 04 Jan 2011 13:56:55 +0800
Subject: [Pw_forum] wannier function
Message-ID: <NVVEDFUOFSLKEVKUXYOHCULLBBLU.wumindt2@zju.edu.cn>

Dear All,

I met an error when calculate the wannier function with wannier90.x.

The error is 
"
 Wannier90: Execution started on 29Dec2010 at 10:22:40
 Exiting.......
 param_get_projection: Problem reading m state into string
"
What's the meaning of this error?
Below is part of my wannier input:
"num_bands        =   600
 
num_iter         =  100
dis_num_iter     =  100
 
iprint           =    2
num_dump_cycles  =   10
num_print_cycles =   10
  
!! (1) Valence bands
  num_wann        =   3
  dis_froz_min    =  17.14  
 dis_froz_max    =   18.14  
  dis_win_min     =  16.95  
 dis_win_max     =   18.95  
!! !! Bond-centred s-orbitals
   begin projections
   f=0.2985,0.2985,0.4375:p,
   f=0.2985,0.2985,0.5625:p,
   f=0.4235,0.4235,0.5000:p,
 end projections  
  
begin unit_cell_cart
 ang    
 8.3544   0.00  0.00
 0.00   8.3544  0.00
 0.00   0.00    10.6604
end unit_cell_cart
"

Happy New Year!

Min Wu
2010-1-3
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110104/cc54eb70/attachment.htm 

From yccheng.nju at gmail.com  Tue Jan  4 22:24:49 2011
From: yccheng.nju at gmail.com (=?UTF-8?B?56iL6L+O5pil?=)
Date: Wed, 5 Jan 2011 05:24:49 +0800
Subject: [Pw_forum] About Electron-Phonon Coupling matrix element in QE4.2.1
Message-ID: <AANLkTikDNd0OJdMW7syoHtdJ2yX+Vkzs5BTM=Y7pknqd@mail.gmail.com>

Dear PWscf users,

In example07 in QE4.2.1, one can calculate electron phonon coupling in
Al. I have a question about the elctron-phonon coupling matrix element
unit in the ph.x output file. For example, there are some lines in the
file "elph. 0.000000. 0.000000. 0.000000" as following:
==============================================
           0.000000      0.000000      0.000000    10     3
  0.318816E-08  0.318816E-08  0.318816E-08
     Gaussian Broadening:   0.005 Ry, ngauss=   0
     DOS =  1.338727 states/spin/Ry/Unit Cell at Ef=  8.321708 eV
     lambda( 1)=  0.0000   gamma=    0.00 GHz
     lambda( 2)=  0.0000   gamma=    0.00 GHz
     lambda( 3)=  0.0000   gamma=    0.00 GHz
     Gaussian Broadening:   0.010 Ry, ngauss=   0
......
==============================================
The "0.000000      0.000000      0.000000    " in the top line is the
q vector. What do the "10" and "3" mean?
In addition, I guess  " 0.318816E-08  0.318816E-08  0.318816E-08" in
the second line are the elctron-phonon coupling matrix elements. What
is unit of elctron-phonon coupling matrix element?

Thank you in advance.

Bests,
-- 
Y. C. Cheng
Department of Physics
Nanjing University
Nanjing 210093
P. R. China
Tel: 86-25-83592907
Email: yccheng.nju at gmail.com

From trambui at u.boisestate.edu  Tue Jan  4 23:06:44 2011
From: trambui at u.boisestate.edu (Tram Bui)
Date: Tue, 4 Jan 2011 15:06:44 -0700
Subject: [Pw_forum] Bulk Modulus Calculation
Message-ID: <AANLkTingUPE2F1Eyj8SfRshhkbjmtO_ZxtnHkMtLvjVT@mail.gmail.com>

Hi All,
     Hope everyone had great holidays, I had a question before regarding the
Bulk Modulus calculation (ev.f90) But I'm having hard time understand  the
file and don't know how to use the ev.f to help me calculate the bulk
modulus if I have an input file is like below and the structure is zinc
blend (b-SiC). Would you help me if you get a chance? here is my file and
you can run it in xcyrsden to see the structure.

&CONTROL
   calculation='scf'
   restart_mode='from_scratch',
   prefix='Silicon',
   tprnfor=.true.
   pseudo_dir='/home/trambui/QE/espresso-4.2.1/pseudo',
   outdir='./tmp7/',
/
&SYSTEM
   ibrav=2, celldm(1)=8.33, nat=2, ntyp=2,
   ecutwfc= 30,
/
&ELECTRONS
   diagonalization= 'david',
   mixing_mode= 'plain',
   mixing_beta= 0.5,
   conv_thr= 1.0d-7,
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-n-van.UPF
 C 12.011 C.pbe-van_ak.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
 C 0.25 0.25 0.25
K_POINTS automatic
10 10 10 0 0 0

I really appreciate your helps!

Tram Bui

B.S. Materials Science & Engineering
trambui at u.boisestate.edu
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110104/f3118ab0/attachment.htm 

From eyvaz_isaev at yahoo.com  Wed Jan  5 00:15:22 2011
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Tue, 4 Jan 2011 15:15:22 -0800 (PST)
Subject: [Pw_forum] About Electron-Phonon Coupling matrix element in
	QE4.2.1
In-Reply-To: <AANLkTikDNd0OJdMW7syoHtdJ2yX+Vkzs5BTM=Y7pknqd@mail.gmail.com>
References: <AANLkTikDNd0OJdMW7syoHtdJ2yX+Vkzs5BTM=Y7pknqd@mail.gmail.com>
Message-ID: <552439.82978.qm@web65716.mail.ac4.yahoo.com>

Dear  Cheng,

>The "0.000000      0.000000      0.000000    " in the top line is the
>q vector. What do the "10" and "3" mean?
 
10 is  the number of broadening parameters (\sigma) to calculate  the phonon 
linewidth due to electron-phonon interaction which contains  production of 
double delta functions  (so called gamma-function, for definitions please have a 
look at recently cited reference: http://arxiv.org/pdf/cond-mat/0504077
Starting value for \sigma is 0.005, final value is 0.05, this done to see how 
\lambda  is converged with respect to \sigma.

3 means modes number, in Al, sure, there are 3 modes.

>In addition, I guess  " 0.318816E-08  0.318816E-08  0.318816E-08" 

>are the elctron-phonon coupling matrix elements. 

No, they are frequencies in Ry.

>What is unit of elctron-phonon coupling matrix element?

Ry.

Bests,
Eyvaz.
-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com



----- Original Message ----
From: ??? <yccheng.nju at gmail.com>
To: pw_forum at pwscf.org
Sent: Tue, January 4, 2011 10:24:49 PM
Subject: [Pw_forum] About Electron-Phonon Coupling matrix element in QE4.2.1

Dear PWscf users,

In example07 in QE4.2.1, one can calculate electron phonon coupling in
Al. I have a question about the elctron-phonon coupling matrix element
unit in the ph.x output file. For example, there are some lines in the
file "elph. 0.000000. 0.000000. 0.000000" as following:
==============================================
           0.000000      0.000000      0.000000    10     3
  0.318816E-08  0.318816E-08  0.318816E-08
     Gaussian Broadening:   0.005 Ry, ngauss=   0
     DOS =  1.338727 states/spin/Ry/Unit Cell at Ef=  8.321708 eV
     lambda( 1)=  0.0000   gamma=    0.00 GHz
     lambda( 2)=  0.0000   gamma=    0.00 GHz
     lambda( 3)=  0.0000   gamma=    0.00 GHz
     Gaussian Broadening:   0.010 Ry, ngauss=   0
......
==============================================
The "0.000000      0.000000      0.000000    " in the top line is the
q vector. What do the "10" and "3" mean?
In addition, I guess  " 0.318816E-08  0.318816E-08  0.318816E-08" in
the second line are the elctron-phonon coupling matrix elements. What
is unit of elctron-phonon coupling matrix element?

Thank you in advance.

Bests,
-- 
Y. C. Cheng
Department of Physics
Nanjing University
Nanjing 210093
P. R. China
Tel: 86-25-83592907
Email: yccheng.nju at gmail.com
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum



      

From ttduyle at gmail.com  Wed Jan  5 00:30:15 2011
From: ttduyle at gmail.com (Duy Le)
Date: Tue, 4 Jan 2011 18:30:15 -0500
Subject: [Pw_forum] Bulk Modulus Calculation
In-Reply-To: <AANLkTingUPE2F1Eyj8SfRshhkbjmtO_ZxtnHkMtLvjVT@mail.gmail.com>
References: <AANLkTingUPE2F1Eyj8SfRshhkbjmtO_ZxtnHkMtLvjVT@mail.gmail.com>
Message-ID: <AANLkTikzy4EMzFf7TqR9OD7v-HTfRmAGJTTmxVx9sJ2p@mail.gmail.com>

it seems that you don't know how bulk modulus is actually calculated.
It is -V(d^2E/dV^2). So you need to vary the volume, calculate total
energy then fit the data to equation of states (I think ev.f90 do this
job, I am not so sure. But in any case, you can always fit these data
to equation of states by any other programs or codes). Once you have
equation of states, calculate -V(d^2E/dV^2) at the minimum >>> this is
bulk modulus.

I suggest that you should have look a http://www.pwscf.org/wiki/index.php/QESB09
and follow the Lab tutorial on Monday 20, July 2009.
The week1_day1_exersice1 is about optimizing lattice parameter,
equation of states (that includes bulk modulus)

--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



On Tue, Jan 4, 2011 at 5:06 PM, Tram Bui <trambui at u.boisestate.edu> wrote:
> Hi All,
> ???? Hope everyone had great holidays, I had a question before regarding the
> Bulk Modulus calculation (ev.f90) But I'm having hard time understand? the
> file and don't know how to use the ev.f to help me calculate the bulk
> modulus if I have an input file is like below and the structure is zinc
> blend (b-SiC). Would you help me if you get a chance? here is my file and
> you can run it in xcyrsden to see the structure.
>
> &CONTROL
> ?? calculation='scf'
> ?? restart_mode='from_scratch',
> ?? prefix='Silicon',
> ?? tprnfor=.true.
> ?? pseudo_dir='/home/trambui/QE/espresso-4.2.1/pseudo',
> ?? outdir='./tmp7/',
> /
> &SYSTEM
> ?? ibrav=2, celldm(1)=8.33, nat=2, ntyp=2,
> ?? ecutwfc= 30,
> /
> &ELECTRONS
> ?? diagonalization= 'david',
> ?? mixing_mode= 'plain',
> ?? mixing_beta= 0.5,
> ?? conv_thr= 1.0d-7,
> /
> ATOMIC_SPECIES
> Si 28.086 Si.pbe-n-van.UPF
> ?C 12.011 C.pbe-van_ak.UPF
> ATOMIC_POSITIONS
> Si 0.00 0.00 0.00
> ?C 0.25 0.25 0.25
> K_POINTS automatic
> 10 10 10 0 0 0
>
> I really appreciate your helps!
>
> Tram Bui
>
> B.S. Materials Science & Engineering
> trambui at u.boisestate.edu
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>

From wparker at anl.gov  Wed Jan  5 00:14:14 2011
From: wparker at anl.gov (William Parker)
Date: Tue, 4 Jan 2011 17:14:14 -0600
Subject: [Pw_forum] Bulk Modulus Calculation
In-Reply-To: <AANLkTingUPE2F1Eyj8SfRshhkbjmtO_ZxtnHkMtLvjVT@mail.gmail.com>
References: <AANLkTingUPE2F1Eyj8SfRshhkbjmtO_ZxtnHkMtLvjVT@mail.gmail.com>
Message-ID: <373796C4-A062-42CC-BF7B-B2B1495FC20D@anl.gov>

Hi Tram,

To use ev.x, you need a file with the lattice constants and total energies tabulated.

Here is a shell script that will take an input file, adjust the lattice parameter over a small range (+/- 2% in my example) and collect the lattice parameters and total energies in an file I call ev.dat (note you must have sed and awk available):

#!/bin/sh

EXE=pw.x
IN=
OUT=`echo $IN | sed 's/\.in/\.out/'`
DAT=ev.dat
A0=

for fac in -0.020 -0.015 -0.010 -0.005 0.000 0.005 0.010 0.015 0.020
do
        alatt=`echo "$fac $A0" | awk '{printf "%5.3f",(1+$1)*$2}'`
        mkdir $alatt
        sed "/celldm(1)/s/=.*/=         $alatt/" $IN > $alatt/$IN
        cd $alatt
        $EXE < $IN >& $OUT
        e=`grep '!    total energy'  $OUT | tail -1 | awk '{printf "%16.10f\n",$5}'`
        echo "$alatt    $e" >> ../$DAT
        cd ..
done

Be sure that the pw.x executable is in your shell path and define your own input file name and lattice constant.  You may also adjust the range you want to sample for the bulk modulus.
Once, you've run the script to get your energies, run ev.x, choose au as the units, choose the appropriate cell shape (fcc in your case), put ev.dat as the input file and name the output whatever you want.  Pick the equation of state you want to use, and the results will appear in the output file you named.  

I hope this helps.  Anyone with additional and/or corrective advice, please chime in.

--William

*********************************************************
  William D. Parker                 phone: (630) 252-1775
  Computational Postdoctoral Fellow   fax: (630) 252-4798
  MSD-212, Rm. C-215
  Argonne National Laboratory
  9700 S. Cass Ave.
  Argonne, IL 60439
*********************************************************

On Jan 4, 2011, at 4:06 PM, Tram Bui wrote:

> Hi All,
>      Hope everyone had great holidays, I had a question before regarding the Bulk Modulus calculation (ev.f90) But I'm having hard time understand  the file and don't know how to use the ev.f to help me calculate the bulk modulus if I have an input file is like below and the structure is zinc blend (b-SiC). Would you help me if you get a chance? here is my file and you can run it in xcyrsden to see the structure.
>  
> &CONTROL
>    calculation='scf'
>    restart_mode='from_scratch',
>    prefix='Silicon',
>    tprnfor=.true.
>    pseudo_dir='/home/trambui/QE/espresso-4.2.1/pseudo',
>    outdir='./tmp7/',
> /
> &SYSTEM
>    ibrav=2, celldm(1)=8.33, nat=2, ntyp=2,
>    ecutwfc= 30,
> /
> &ELECTRONS
>    diagonalization= 'david',
>    mixing_mode= 'plain',
>    mixing_beta= 0.5,
>    conv_thr= 1.0d-7,
> /
> ATOMIC_SPECIES
> Si 28.086 Si.pbe-n-van.UPF
>  C 12.011 C.pbe-van_ak.UPF
> ATOMIC_POSITIONS
> Si 0.00 0.00 0.00
>  C 0.25 0.25 0.25
> K_POINTS automatic
> 10 10 10 0 0 0
> 
> I really appreciate your helps!
> 
> Tram Bui
> 
> B.S. Materials Science & Engineering
> trambui at u.boisestate.edu
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum







From eyvaz_isaev at yahoo.com  Wed Jan  5 01:06:16 2011
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Tue, 4 Jan 2011 16:06:16 -0800 (PST)
Subject: [Pw_forum] Bulk Modulus Calculation
Message-ID: <662140.39450.qm@web65711.mail.ac4.yahoo.com>

Hi, 

Use attached ev.f90 instead. I think output file  is quite self-explanatory.
All you need is just answering correctly questions requested by the program 
(ev.x).

Besides, you need to learn about the methods to calculate ground state 
parameters, including bulk modulus. See, at least, VLab lecture given by  R. 
Wentzcovitch , 

http://www.vlab.msi.umn.edu/events/download/vlab_lectures/renata/lecture3.pdf

I also recommend to search this site to find very good lectures by  another 
authors.

I  remember, last year there was a PRB paper concerning applications of 
different methods 

(Phys. Rev. B                       78,                       214108                       
(2008) ).

Bests,
Eyvaz
-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com




________________________________
From: Tram Bui  <trambui at u.boisestate.edu>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Tue, January 4, 2011 11:06:44 PM
Subject: [Pw_forum] Bulk Modulus Calculation

Hi All,
     Hope everyone had great holidays, I had a question before regarding the 
Bulk Modulus calculation (ev.f90) But I'm having hard time understand  the file 
and don't know how to use the ev.f to help me calculate the bulk modulus if I 
have an input file is like below and the structure is zinc blend (b-SiC). Would 
you help me if you get a chance? here is my file and you can run it in xcyrsden 
to see the structure.
 
&CONTROL
   calculation='scf'
   restart_mode='from_scratch',
   prefix='Silicon',
   tprnfor=.true.
   pseudo_dir='/home/trambui/QE/espresso-4.2.1/pseudo',
   outdir='./tmp7/',
/
&SYSTEM
   ibrav=2, celldm(1)=8.33, nat=2, ntyp=2,
   ecutwfc= 30,
/
&ELECTRONS
   diagonalization= 'david',
   mixing_mode= 'plain',
   mixing_beta= 0.5,
   conv_thr= 1.0d-7,
/
ATOMIC_SPECIES
Si 28.086 Si.pbe-n-van.UPF
 C 12.011 C.pbe-van_ak.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
 C 0.25 0.25 0.25
K_POINTS automatic
10 10 10 0 0 0

I really appreciate your helps!

Tram Bui

B.S. Materials Science & Engineering
trambui at u.boisestate.edu


      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110104/1ebcda94/attachment-0001.htm 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: ev.f90
Type: application/octet-stream
Size: 12419 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110104/1ebcda94/attachment-0002.obj 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: out_test
Type: application/octet-stream
Size: 1394 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110104/1ebcda94/attachment-0003.obj 

From yccheng.nju at gmail.com  Wed Jan  5 05:22:10 2011
From: yccheng.nju at gmail.com (=?UTF-8?B?56iL6L+O5pil?=)
Date: Wed, 5 Jan 2011 12:22:10 +0800
Subject: [Pw_forum] About Electron-Phonon Coupling matrix element in
	QE4.2.1
In-Reply-To: <552439.82978.qm@web65716.mail.ac4.yahoo.com>
References: <AANLkTikDNd0OJdMW7syoHtdJ2yX+Vkzs5BTM=Y7pknqd@mail.gmail.com>
	<552439.82978.qm@web65716.mail.ac4.yahoo.com>
Message-ID: <AANLkTikQaGchkuKUt5z_dfYKzNa+EyWu6i2MeEeYfFzb@mail.gmail.com>

Dear Prof. Eyvaz,
Thank you for your quick reply.

>>In addition, I guess ?" 0.318816E-08 ?0.318816E-08 ?0.318816E-08"
>
>>are the elctron-phonon coupling matrix elements.
>
> No, they are frequencies in Ry.
>
I am not sure about they are frequencies.
I checked the output file "'elph. 0.500000.-0.500000. 0.500000'". The
second line is "  0.185711E-05  0.185711E-05  0.811344E-05".
If they are frequencies in Ry, they can be translated to frequencies
in cm^-1, like "0.2038 0.2038 0.8903 cm^-1". The frequencies value are
much smaller than the values in file Al444.freq, as following:
 "            0.500000 -0.500000  0.500000
  149.4236  149.4236  312.5294
"
Therefore, I do not think the values in second line are frequencies.
>>What is unit of elctron-phonon coupling matrix element?
>
> Ry.

If the value in second line are not EPC matrix elements, where can I find them?
>
> Bests,
> Eyvaz.
> -------------------------------------------------------------------
> Prof. Eyvaz Isaev,
> Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
> Sweden
>
> Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
> Russia,
>
> isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>
>
>
> ----- Original Message ----
> From: ??? <yccheng.nju at gmail.com>
> To: pw_forum at pwscf.org
> Sent: Tue, January 4, 2011 10:24:49 PM
> Subject: [Pw_forum] About Electron-Phonon Coupling matrix element in QE4.2.1
>
> Dear PWscf users,
>
> In example07 in QE4.2.1, one can calculate electron phonon coupling in
> Al. I have a question about the elctron-phonon coupling matrix element
> unit in the ph.x output file. For example, there are some lines in the
> file "elph. 0.000000. 0.000000. 0.000000" as following:
> ==============================================
> ? ? ? ? ? 0.000000 ? ? ?0.000000 ? ? ?0.000000 ? ?10 ? ? 3
> ?0.318816E-08 ?0.318816E-08 ?0.318816E-08
> ? ? Gaussian Broadening: ? 0.005 Ry, ngauss= ? 0
> ? ? DOS = ?1.338727 states/spin/Ry/Unit Cell at Ef= ?8.321708 eV
> ? ? lambda( 1)= ?0.0000 ? gamma= ? ?0.00 GHz
> ? ? lambda( 2)= ?0.0000 ? gamma= ? ?0.00 GHz
> ? ? lambda( 3)= ?0.0000 ? gamma= ? ?0.00 GHz
> ? ? Gaussian Broadening: ? 0.010 Ry, ngauss= ? 0
> ......
> ==============================================
> The "0.000000 ? ? ?0.000000 ? ? ?0.000000 ? ?" in the top line is the
> q vector. What do the "10" and "3" mean?
> In addition, I guess ?" 0.318816E-08 ?0.318816E-08 ?0.318816E-08" in
> the second line are the elctron-phonon coupling matrix elements. What
> is unit of elctron-phonon coupling matrix element?
>
> Thank you in advance.
>
> Bests,
> --
> Y. C. Cheng
> Department of Physics
> Nanjing University
> Nanjing 210093
> P. R. China
> Tel: 86-25-83592907
> Email: yccheng.nju at gmail.com
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Y. C. Cheng
Department of Physics
Nanjing University
Nanjing 210093
P. R. China
Tel: 86-25-83592907
Email: yccheng.nju at gmail.com

From eyvaz_isaev at yahoo.com  Wed Jan  5 08:13:17 2011
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Tue, 4 Jan 2011 23:13:17 -0800 (PST)
Subject: [Pw_forum] About Electron-Phonon Coupling matrix element in
	QE4.2.1
In-Reply-To: <552439.82978.qm@web65716.mail.ac4.yahoo.com>
References: <AANLkTikDNd0OJdMW7syoHtdJ2yX+Vkzs5BTM=Y7pknqd@mail.gmail.com>
	<552439.82978.qm@web65716.mail.ac4.yahoo.com>
Message-ID: <385700.65168.qm@web65701.mail.ac4.yahoo.com>

Hi, 

Just  a few words to be added concerning 

>In addition, I guess  " 0.318816E-08  0.318816E-08  0.318816E-08" 
>are the elctron-phonon coupling matrix elements. 

No, they are frequencies \omega^2 and  they are in Ry^2, consequently.

Bests,
Eyvaz
 -------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com



----- Original Message ----
From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Wed, January 5, 2011 12:15:22 AM
Subject: Re: [Pw_forum] About Electron-Phonon Coupling matrix element in QE4.2.1

Dear  Cheng,

>The "0.000000      0.000000      0.000000    " in the top line is the
>q vector. What do the "10" and "3" mean?

10 is  the number of broadening parameters (\sigma) to calculate  the phonon 
linewidth due to electron-phonon interaction which contains  production of 
double delta functions  (so called gamma-function, for definitions please have a 

look at recently cited reference: http://arxiv.org/pdf/cond-mat/0504077
Starting value for \sigma is 0.005, final value is 0.05, this done to see how 
\lambda  is converged with respect to \sigma.

3 means modes number, in Al, sure, there are 3 modes.

>In addition, I guess  " 0.318816E-08  0.318816E-08  0.318816E-08" 

>are the elctron-phonon coupling matrix elements. 

No, they are frequencies in Ry.

>What is unit of elctron-phonon coupling matrix element?

Ry.

Bests,
Eyvaz.
-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com



----- Original Message ----
From: ??? <yccheng.nju at gmail.com>
To: pw_forum at pwscf.org
Sent: Tue, January 4, 2011 10:24:49 PM
Subject: [Pw_forum] About Electron-Phonon Coupling matrix element in QE4.2.1

Dear PWscf users,

In example07 in QE4.2.1, one can calculate electron phonon coupling in
Al. I have a question about the elctron-phonon coupling matrix element
unit in the ph.x output file. For example, there are some lines in the
file "elph. 0.000000. 0.000000. 0.000000" as following:
==============================================
           0.000000      0.000000      0.000000    10     3
  0.318816E-08  0.318816E-08  0.318816E-08
     Gaussian Broadening:   0.005 Ry, ngauss=   0
     DOS =  1.338727 states/spin/Ry/Unit Cell at Ef=  8.321708 eV
     lambda( 1)=  0.0000   gamma=    0.00 GHz
     lambda( 2)=  0.0000   gamma=    0.00 GHz
     lambda( 3)=  0.0000   gamma=    0.00 GHz
     Gaussian Broadening:   0.010 Ry, ngauss=   0
......
==============================================
The "0.000000      0.000000      0.000000    " in the top line is the
q vector. What do the "10" and "3" mean?
In addition, I guess  " 0.318816E-08  0.318816E-08  0.318816E-08" in
the second line are the elctron-phonon coupling matrix elements. What
is unit of elctron-phonon coupling matrix element?

Thank you in advance.

Bests,
-- 
Y. C. Cheng
Department of Physics
Nanjing University
Nanjing 210093
P. R. China
Tel: 86-25-83592907
Email: yccheng.nju at gmail.com
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum



      
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum



      

From eyvaz_isaev at yahoo.com  Wed Jan  5 08:57:55 2011
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Tue, 4 Jan 2011 23:57:55 -0800 (PST)
Subject: [Pw_forum] About Electron-Phonon Coupling matrix element in
	QE4.2.1
In-Reply-To: <AANLkTikQaGchkuKUt5z_dfYKzNa+EyWu6i2MeEeYfFzb@mail.gmail.com>
References: <AANLkTikDNd0OJdMW7syoHtdJ2yX+Vkzs5BTM=Y7pknqd@mail.gmail.com>
	<552439.82978.qm@web65716.mail.ac4.yahoo.com>
	<AANLkTikQaGchkuKUt5z_dfYKzNa+EyWu6i2MeEeYfFzb@mail.gmail.com>
Message-ID: <250666.56372.qm@web65707.mail.ac4.yahoo.com>



----- Original Message ----
From: ??? <yccheng.nju at gmail.com>
 
>>In addition, I guess  " 0.318816E-08  0.318816E-08  0.318816E-08"
>>are the elctron-phonon coupling matrix elements.
>
> No, they are frequencies in Ry.

Please see previous mail correction to this answer (Ry^2, not Ry).

>
> I am not sure about they are frequencies

You are almost right, see above, as I missed (^2).

I have just checked again 

13.6058*8065.5*sqrt(0.185711)/sqrt(10^5) = 149.54579 

In my calculations : 13.6058*8065.5*sqrt(0.185683)/sqrt(10^5) = 149.5345 
(149.534340 in dyn3-file)

>  the value in second line are not EPC matrix elements, where can I find them?

I am not sure, you can find them printed, please have a look at elphon.f90 file 
(elphel subroutine inside), but EPC constant, lambda, can be found in 
lambda-file.

Bests,
Eyvaz.
 
-------------------------------------------------------------------
> Prof. Eyvaz Isaev,
> Department of Physics, Chemistry, and Biology (IFM), Linkoping University,
> Sweden
>
> Theoretical Physics Department, Moscow State Institute of Steel & Alloys,
> Russia,
>
> isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>


      

From sks.jnc at gmail.com  Wed Jan  5 10:29:04 2011
From: sks.jnc at gmail.com (S. K. S.)
Date: Wed, 5 Jan 2011 10:29:04 +0100
Subject: [Pw_forum] spin polarized insulator
Message-ID: <AANLkTikfFOdMuggdc2FUP7HQvPiB4xM3+9J+e-d1tas8@mail.gmail.com>

Dear All,

In the recent version of QE code, is this possible to compute
the dielectric constant of a spin-polarized insulator ?

Thanking you and with my best regards,

Saha SK
JNCASR
Bangalore

From m.abbasnejad at gmail.com  Wed Jan  5 12:02:07 2011
From: m.abbasnejad at gmail.com (mohaddeseh abbasnejad)
Date: Wed, 5 Jan 2011 14:32:07 +0330
Subject: [Pw_forum] about pw2casino
Message-ID: <AANLkTi=wTXJO3Unje9RSL+pq63nSmHwMatBqWpgMzeDh@mail.gmail.com>

Dear developers,

I have a question regarding the pw2casino code.
I have noticed that when the code tries to extract the coefficients of wave
function for a desired k-point,
the value of the mentioned point differs in the pwfn.data; e.g (1.0   0.0
0.0) ------> ( 0.69   0.0   0.0)
I wonder what is the cause?

Yours,
M. Abbasnejad

---------------------------------------------------------

Mohaddeseh Abbasnejad,
Room No. 323, Department of Physics,
University of Tehran, North Karegar Ave.,
Tehran, P.O. Box: 14395-547- IRAN
Tel. No.: +98 21 6111 8634  & Fax No.: +98 21 8800 4781
Cellphone: +98 917 731 7514
E-Mail:     m.abbasnejad at gmail.com
Website:  http://physics.ut.ac.ir

---------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110105/c53251c8/attachment.htm 

From sclauzer at sissa.it  Wed Jan  5 13:55:11 2011
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Wed, 5 Jan 2011 13:55:11 +0100
Subject: [Pw_forum] about pw2casino
In-Reply-To: <AANLkTi=wTXJO3Unje9RSL+pq63nSmHwMatBqWpgMzeDh@mail.gmail.com>
References: <AANLkTi=wTXJO3Unje9RSL+pq63nSmHwMatBqWpgMzeDh@mail.gmail.com>
Message-ID: <8EA43F1F-2DA5-46E4-B0A9-4DE323E8F398@sissa.it>


Il giorno 05/gen/2011, alle ore 12.02, mohaddeseh abbasnejad ha scritto:

> Dear developers,
>  
> I have a question regarding the pw2casino code.
> I have noticed that when the code tries to extract the coefficients of wave function for a desired k-point,
> the value of the mentioned point differs in the pwfn.data; e.g (1.0   0.0   0.0) ------> ( 0.69   0.0   0.0)

Are you sure they are both expressed in the same units? (e.g., 2\pi/a versus reciprocal lattice vectors)

GS

> I wonder what is the cause?
>  
> Yours,
> M. Abbasnejad
> 
> ---------------------------------------------------------
> 
> Mohaddeseh Abbasnejad, 
> Room No. 323, Department of Physics, 
> University of Tehran, North Karegar Ave.,
> Tehran, P.O. Box: 14395-547- IRAN 
> Tel. No.: +98 21 6111 8634  & Fax No.: +98 21 8800 4781
> Cellphone: +98 917 731 7514
> E-Mail:     m.abbasnejad at gmail.com
> Website:  http://physics.ut.ac.ir
> 
> ---------------------------------------------------------
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


? Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110105/28fa8a31/attachment.htm 

From skanchan.cbmr at gmail.com  Wed Jan  5 15:01:33 2011
From: skanchan.cbmr at gmail.com (kanchan sonkar)
Date: Wed, 5 Jan 2011 19:31:33 +0530
Subject: [Pw_forum] installation problem in Quantum espresso
Message-ID: <AANLkTi=rRaMU8hBi3KTubO95F9mgqwEb_cpECvhG9ZFA@mail.gmail.com>

Dear QE users,

I was installing Quantum Espresso on my SL-5x system. I wasn't able to
install. It stopped with the message:

checking build system type... x86_64-unknown-linux-gnu
checking architecture... x86_64
checking for ifort... no
checking for ifc... no
checking for efc... no
checking for pgf90... no
checking for pathf95... no
checking for g95... no
checking for gfortran... no
checking for f90... no
checking for Fortran 77 compiler default output file name... configure:
error: Fortran 77 compiler cannot create executables

Plz suggest me where to find all the executables so that I can install it.

Thanx

Kanchan Sonkar
PhD student
Center of Biomedical Magnetic Resonance, Lucknow, India
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110105/195ae17f/attachment.htm 

From giannozz at democritos.it  Wed Jan  5 15:42:48 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Wed, 5 Jan 2011 15:42:48 +0100
Subject: [Pw_forum] installation problem in Quantum espresso
In-Reply-To: <AANLkTi=rRaMU8hBi3KTubO95F9mgqwEb_cpECvhG9ZFA@mail.gmail.com>
References: <AANLkTi=rRaMU8hBi3KTubO95F9mgqwEb_cpECvhG9ZFA@mail.gmail.com>
Message-ID: <F1658C74-80FB-4EF4-8308-500BA33F9702@democritos.it>


On Jan 5, 2011, at 15:01 , kanchan sonkar wrote:

> checking for Fortran 77 compiler default output file name...
> configure: error: Fortran 77 compiler cannot create executables

as clear as it can be: you do not have a working fortran 77
compiler

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222





From ttduyle at gmail.com  Wed Jan  5 15:49:10 2011
From: ttduyle at gmail.com (Duy Le)
Date: Wed, 5 Jan 2011 09:49:10 -0500
Subject: [Pw_forum] installation problem in Quantum espresso
In-Reply-To: <F1658C74-80FB-4EF4-8308-500BA33F9702@democritos.it>
References: <AANLkTi=rRaMU8hBi3KTubO95F9mgqwEb_cpECvhG9ZFA@mail.gmail.com>
	<F1658C74-80FB-4EF4-8308-500BA33F9702@democritos.it>
Message-ID: <AANLkTinnGxBeEcoojbAo=Jj2hrYmCbLqoQJ-zYXxGpjJ@mail.gmail.com>

Look weird, you have no fortran compiler. Check the $PATH to see if it
is correct.
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



On Wed, Jan 5, 2011 at 9:42 AM, Paolo Giannozzi <giannozz at democritos.it> wrote:
>
> On Jan 5, 2011, at 15:01 , kanchan sonkar wrote:
>
>> checking for Fortran 77 compiler default output file name...
>> configure: error: Fortran 77 compiler cannot create executables
>
> as clear as it can be: you do not have a working fortran 77
> compiler
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>

From taebumlee at gmail.com  Wed Jan  5 22:07:30 2011
From: taebumlee at gmail.com (TAE BUM LEE)
Date: Wed, 5 Jan 2011 15:07:30 -0600
Subject: [Pw_forum] Dispersion Correction
Message-ID: <AANLkTin=BpRGbUfAQPCfi6d2MS7wjK9O3mhA4bifiLqg@mail.gmail.com>

Hi,

In PBE with Dispersion Correction, what is exact meaning of "Dispersion
Correction" in output? Is it only for dispersion interaction energy or any
interatomic interaction after dispersion?

########################################
TAE BUM LEE
Dept. Chemistry. & Biochemistry
Auburn Univ. AL. 36849
TEL.: 334-844-6912
e-mail: taebumlee at gmail.com
########################################
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110105/5fbad6a0/attachment.htm 

From daniel.forrer at unipd.it  Thu Jan  6 13:05:09 2011
From: daniel.forrer at unipd.it (Daniel Forrer)
Date: Thu, 6 Jan 2011 13:05:09 +0100
Subject: [Pw_forum] Dispersion Correction
In-Reply-To: <AANLkTin=BpRGbUfAQPCfi6d2MS7wjK9O3mhA4bifiLqg@mail.gmail.com>
References: <AANLkTin=BpRGbUfAQPCfi6d2MS7wjK9O3mhA4bifiLqg@mail.gmail.com>
Message-ID: <AANLkTinJO45Pon2KoEKMAgrkxEvGBeX615-xqo0x3dky@mail.gmail.com>

Dear TAE BUM LEE,
It is the sum over all the atomic pairs. To compute the interaction between,
e.g. two molecules one has to compute the energy of the dimer and subtract
the energy of the two isolated fragments.

hope this helps

daniel

2011/1/5 TAE BUM LEE <taebumlee at gmail.com>

> Hi,
>
> In PBE with Dispersion Correction, what is exact meaning of "Dispersion
> Correction" in output? Is it only for dispersion interaction energy or any
> interatomic interaction after dispersion?
>
> ########################################
> TAE BUM LEE
> Dept. Chemistry. & Biochemistry
> Auburn Univ. AL. 36849
> TEL.: 334-844-6912
> e-mail: taebumlee at gmail.com
> ########################################
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
 ----------------------------------

  Daniel Forrer
  Dipartimento di Scienze Chimiche
  Universit? degli Studi di Padova
  V. Marzolo 1, Padova
  mail   daniel.forrer at unipd.it
  tel.   +39 049 8275166

 ----------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110106/9d38c27b/attachment.htm 

From giannozz at democritos.it  Thu Jan  6 17:36:52 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Thu, 6 Jan 2011 17:36:52 +0100
Subject: [Pw_forum] Measure units in electron-phonon interaction
In-Reply-To: <1dbd765b61792cb643ae68733b958b60.squirrel@www.dcci.unipi.it>
References: <facb9edef2d0d93241e07ed5ab8b7220.squirrel@www.dcci.unipi.it>
	<253975.48718.qm@web65705.mail.ac4.yahoo.com>
	<0fed6dd8dc471ff301dfaa71e1c377bc.squirrel@www.dcci.unipi.it>
	<3630533F-B1D9-4DE0-A7AB-77DAB5D5391F@democritos.it>
	<1dbd765b61792cb643ae68733b958b60.squirrel@www.dcci.unipi.it>
Message-ID: <2C4BE8B2-2768-4DEF-A5B0-A152AFC246EB@democritos.it>


On Dec 19, 2010, at 14:43 , sama at ns.dcci.unipi.it wrote:

> el_ph_mat is the coupling with respect to the displacement patterns  
> used
> in the dynamical matrix generation?
> In this case, in order to obtain the coupling with respect to the  
> phonon
> mode, it is sufficient to perform the following operation (do  
> cycles are
> implicit):
>
> 1.     g1(ik,ii,jj)=conjg(el_ph_mat(jbnd,ibnd,ik,ii))* &
>                       el_ph_mat(jbnd,ibnd,ik,jj)
>
> 2.     g2(ik,ll) = g2(ik,ll) + DBLE(conjg(dyn(mu,ll)) * &
>                    g1(ik,mu,vu) * dyn(vu,ll))

I think so (no warranty). This is how variable "gam" is calculated

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222





From wang.riping.81 at gmail.com  Fri Jan  7 11:59:02 2011
From: wang.riping.81 at gmail.com (Riping WANG)
Date: Fri, 7 Jan 2011 19:59:02 +0900
Subject: [Pw_forum] volume discrepancy when adjusting (ecfixed, q2sigma,
	qcurtz)
Message-ID: <AANLkTim7z1bmzY2+GrjUMW2uuRndkm6GmSvmKtqkYsS+@mail.gmail.com>

Dear Forum,

I have some questions on setting the parameter set (ecfixed,q2sigma,qcurtz)
in cp.x of espresso-4.2.1.
I use SiO2 of example18 in source code.

I found that when I adjust (ecfixed,q2sigma,qcurtz) the average volume at
equilibrium state varies.
How do think of this volume disagreement?
What is the criteria to select the best (ecfixed,q2sigma,qcurtz) value?



I summarized my results in detail following.


In this code, the original value is  (ecfixed=16,q2sigma=2,qcutz=150).
I did adjustment with all other parameter fixed as the same to check the
pressure, volume, and total energy at equilibrium state of 10Kbar-10K.
I adjust ecfixed first, then q2sigma, then qcutz.

1. adjusting ecfixed.
ecfixed (with q2sigma=2,qcutz=150)        average  volume
volume vibarion
17.1
1340                     small
17.0                                                                1350
                    small

16.9
1360                     small
16.8
1370                     small
16
1330                     larger
19
1390                     larger
All above have similar pressure vibration.
The larger ecfixed, the lower total energy.

How do think of this volume discrepancy? Is this satisfying with inaccuracy?
What is the criteria to select the best ecfixed value?
Now, without anyother base, personally, I think that ecfixed=16.8 has small
volume vibration and it has the largest volume among those with small volume
vibration.
Maybe ecfixed=16.8 it is.

2. adjust q2sigma
q2sigma (with ecfixed=16.8,qcutz=150)           volume
volume vibration
1.6
1420                           larger
1.8                                                                1345
                      larger
2.0
1370                           small
2.2                                                                1380
                     larger
2.4                                                                1370
                      larger
2.6                                                                1330
                      larger
All above have similar pressure vibration.
The smaller q2sigma, the lower total energy.

I think that q2sigma=2 is the best because it has smallest volume vibration.

Right?

3. adjusting qcutz
qcutz (with ecfixed=16.8,q2sigma=2)           volume                 volume
vibration
50
1310                           small
80                                                                1335
                      small
120
1360                           small
150                                                              1370
                   small
180                                                              1380
                    small
400                                                              1370
                    small
All above have similar pressure vibration.
The smaller qcutz, the lower total energy.

They have similar results except the volume discrepancy.
So what is the criteria to select ?



In sum, regarding the volume discrepancy, how to select the best value for
(ecfixed,q2sigma,qcurtz) ?


Thanks for you attention.
Any comment is grateful.


WANG Riping
2010.1.7


-- 
******************************************************************************
WANG Riping
Ph.D student,
Institute for Study of the Earth's Interior,Okayama University,
827 Yamada, Misasa, Tottori-ken 682-0193, Japan
Tel: +81-858-43-3739(Office), 1215(Inst)
E-mail: wang.riping.81 at gmail.com
******************************************************************************
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110107/9b746908/attachment.htm 

From lichen at caltech.edu  Fri Jan  7 20:34:31 2011
From: lichen at caltech.edu (Chen Li)
Date: Fri, 7 Jan 2011 11:34:31 -0800
Subject: [Pw_forum] Conservation of projected phonon DOS
Message-ID: <AANLkTikYVPZZeyjOLTHh9Wy3DO_TdWHb=z-kFS1sKM3c@mail.gmail.com>

Dear All,

I'm wondering if anyone else had encountered similar problem before. Any
suggestions will be greatly appreciated.

I have been using the QHA code and our own code to calculated the atomic
projected phonon DOS using the phonon eigenvectors from QE phonon
calculation. Both methods gave very similar results, so I have no doubt
about that part.

For two different structures, ScF3 (cubic) and ZrO2 (monoclinic), the
projected phonon DOS didn't have the correct ratio between species. For
example, one will expect that oxygen will have twice as much contribution as
from Zr in ZrO2, but the actual ratio is about 1.4 instead. Each atom in
unit cell is supposed to have 3 degrees of freedom but Zr ended up with 3.7
while oxygen is about 2.6. (It is strange that the total degrees of freedom
still add up to 9, as expected.

I has used the our code on the eigenvectors from VASP calculation and it
gives the correct ratio. (I even adapted the VASP eigenvector format to be
used with QHA code. The results are good too.) It seems the eigenvectors
from QE may have some problem or maybe there is some factors to them? I'm
pretty confident about the convergence of the calculations. It is also
unlikely the convergence of calculation will give that much difference
because it should not change the phonon DOS conservation anyway.

Regards,
Chen Li
Materials Science
California Institute of Technology
MC 138-78 1200 E California Blvd
Pasadena, CA 91125
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110107/faec6faa/attachment.htm 

From eyvaz_isaev at yahoo.com  Fri Jan  7 21:27:45 2011
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Fri, 7 Jan 2011 12:27:45 -0800 (PST)
Subject: [Pw_forum] Conservation of projected phonon DOS
In-Reply-To: <AANLkTikYVPZZeyjOLTHh9Wy3DO_TdWHb=z-kFS1sKM3c@mail.gmail.com>
References: <AANLkTikYVPZZeyjOLTHh9Wy3DO_TdWHb=z-kFS1sKM3c@mail.gmail.com>
Message-ID: <727973.65841.qm@web65708.mail.ac4.yahoo.com>

Dear Chen,

Can you please send me your FC files, so that I can play around?

Bests,
Eyvaz.
-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com




________________________________
From: Chen Li <lichen at caltech.edu>
To: pw_forum at pwscf.org
Sent: Fri, January 7, 2011 8:34:31 PM
Subject: [Pw_forum] Conservation of projected phonon DOS

Dear All,

I'm wondering if anyone else had encountered similar problem before. Any 
suggestions will be greatly appreciated.

I have been using the QHA code and our own code to calculated the atomic 
projected phonon DOS using the phonon eigenvectors from QE phonon calculation. 
Both methods gave very similar results, so I have no doubt about that part. 

For two different structures, ScF3 (cubic) and ZrO2 (monoclinic), the projected 
phonon DOS didn't have the correct ratio between species. For example, one will 
expect that oxygen will have twice as much contribution as from Zr in ZrO2, but 
the actual ratio is about 1.4 instead. Each atom in unit cell is supposed to 
have 3 degrees of freedom but Zr ended up with 3.7 while oxygen is about 2.6. 
(It is strange that the total degrees of freedom still add up to 9, as 
expected. 

I has used the our code on the eigenvectors from VASP calculation and it gives 
the correct ratio. (I even adapted the VASP eigenvector format to be used with 
QHA code. The results are good too.) It seems the eigenvectors from QE may have 
some problem or maybe there is some factors to them? I'm pretty confident about 
the convergence of the calculations. It is also unlikely the convergence of 
calculation will give that much difference because it should not change the 
phonon DOS conservation anyway.

Regards,
Chen Li
Materials Science
California Institute of Technology
MC 138-78 1200 E California Blvd
Pasadena, CA 91125



      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110107/3c0e1af1/attachment.htm 

From natalia at npavlenko.com  Sun Jan  9 15:43:36 2011
From: natalia at npavlenko.com (Natalia Pavlenko)
Date: Sun, 9 Jan 2011 06:43:36 -0800 (PST)
Subject: [Pw_forum] Problems with generation of projected DOS by projwfc.x
Message-ID: <713108.85711.qm@web1107.biz.mail.sk1.yahoo.com>


Dear Users,

I experience problems when trying to generate projected DOS using 
the program projwfc.x
My input file is the following:
------------------------------
&INPUTPP
    prefix = 'pwscf'
    outdir = '/home/npavlenko/work/lao_sto/lao4_sto1.5/scf/scf1/k6/'
    ngauss = 1
    degauss = 0.05
    Emin = -15.0, Emax = 14.65
    DeltaE = 0.01
 /
-----------------------------
I use a parallel version of MPI running on 8 CPUs.
In the output after the program is calling projwave I obtain the following error warnings:

---------------------------------------
     Calling projwave ....

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from davcio : error #        10
     error while reading from file
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
p6_23517:  p4_error: : 0
rm_l_6_23519: (239.507812) net_send: could not write to fd=5, errno = 32
p0_22475:  p4_error: interrupt SIGx: 13
p1_22477:  p4_error: interrupt SIGx: 13
p2_22478:  p4_error: interrupt SIGx: 13
p3_22479:  p4_error: interrupt SIGx: 13
p5_22481:  p4_error: interrupt SIGx: 13
p7_23518:  p4_error: interrupt SIGx: 13
p4_22480:  p4_error: interrupt SIGx: 13
p2_22478: (253.859375) net_send: could not write to fd=5, errno = 32
p1_22477: (253.863281) net_send: could not write to fd=5, errno = 32
p0_22475: (253.937500) net_send: could not write to fd=4, errno = 32
p3_22479: (254.058594) net_send: could not write to fd=5, errno = 32
p5_22481: (259.597656) net_send: could not write to fd=5, errno = 32
p7_23518: (259.707031) net_send: could not write to fd=5, errno = 32
p4_22480: (260.359375) net_send: could not write to fd=5, errno = 32
------------------------------

I would be grateful for any help and advice.
With best regards,

Natalia Pavlenko
 
-----------------------------------------------
Dr. Natalia Pavlenko
Institute for Condensed Matter Physics,
Lviv, Ukraine

Tel.: +38-0322-707401
Fax: +38-0322-761158




From nazari at iasbs.ac.ir  Sun Jan  9 15:51:01 2011
From: nazari at iasbs.ac.ir (nazari at iasbs.ac.ir)
Date: Sun, 9 Jan 2011 18:21:01 +0330 (IRST)
Subject: [Pw_forum] Absolute magnetization and Total magnatization
In-Reply-To: <258181.73116.qm@web65712.mail.ac4.yahoo.com>
References: <AANLkTik=Mfa+O44DgXYC2FpTXKRgB9q6FQGQwySevxKt@mail.gmail.com>
	<47448.35737.qm@web65712.mail.ac4.yahoo.com>
	<AANLkTi=WMRhfTz9WpfH6+9uuyKd6UHSQ4uceJB4i4HZX@mail.gmail.com>
	<20765.85.185.211.90.1293024701.squirrel@mail.iasbs.ac.ir>
	<258181.73116.qm@web65712.mail.ac4.yahoo.com>
Message-ID: <1451.85.185.211.90.1294584661.squirrel@mail.iasbs.ac.ir>


<html><div>


Dear All,
Spin polarized calculation of
pt4 cluster?with Td symmetry?with ?Nalpha-Nbeta = 2 gives Total
magnatization? 2 and Absolute magnetization equal to 3. And for
Nalpha-Nbeta = 4, Total magnatization is 4 and Absolute magnetization = 4.
The pt4 is optimized. How we can interperate the Absolute magnetization
equal 3. Is it correct?
regards
fariba
nazari
iasbs

-- 
This message has been scanned for viruses and
dangerous content by MailScanner, and is
believed to be clean.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110109/fe2f4ea3/attachment.htm 

From eyvaz_isaev at yahoo.com  Mon Jan 10 01:44:56 2011
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sun, 9 Jan 2011 16:44:56 -0800 (PST)
Subject: [Pw_forum] Problems with generation of projected DOS by
	projwfc.x
In-Reply-To: <713108.85711.qm@web1107.biz.mail.sk1.yahoo.com>
References: <713108.85711.qm@web1107.biz.mail.sk1.yahoo.com>
Message-ID: <324993.12970.qm@web65712.mail.ac4.yahoo.com>

Dear Natalia,

Usually, davcio complains if there is a problem with reading of temporary files. 

The error might be due to a) network error, b) corrupted data.

In fact, I  see a message "net_send: could not write to fd=5, errno = 32", so, 
most likely,
it is a network error (or might be insufficient disk space problem).

See also page 60 of User's Guide in /Doc.

Bests,
Eyvaz.

 -------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com



----- Original Message ----
From: Natalia Pavlenko <natalia at npavlenko.com>
To: pw_forum at pwscf.org
Sent: Sun, January 9, 2011 3:43:36 PM
Subject: [Pw_forum] Problems with generation of projected DOS by projwfc.x


Dear Users,

I experience problems when trying to generate projected DOS using 
the program projwfc.x
My input file is the following:
------------------------------
&INPUTPP
    prefix = 'pwscf'
    outdir = '/home/npavlenko/work/lao_sto/lao4_sto1.5/scf/scf1/k6/'
    ngauss = 1
    degauss = 0.05
    Emin = -15.0, Emax = 14.65
    DeltaE = 0.01
/
-----------------------------
I use a parallel version of MPI running on 8 CPUs.
In the output after the program is calling projwave I obtain the following error 
warnings:

---------------------------------------
     Calling projwave ....

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from davcio : error #        10
     error while reading from file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
p6_23517:  p4_error: : 0
rm_l_6_23519: (239.507812) net_send: could not write to fd=5, errno = 32
p0_22475:  p4_error: interrupt SIGx: 13
p1_22477:  p4_error: interrupt SIGx: 13
p2_22478:  p4_error: interrupt SIGx: 13
p3_22479:  p4_error: interrupt SIGx: 13
p5_22481:  p4_error: interrupt SIGx: 13
p7_23518:  p4_error: interrupt SIGx: 13
p4_22480:  p4_error: interrupt SIGx: 13
p2_22478: (253.859375) net_send: could not write to fd=5, errno = 32
p1_22477: (253.863281) net_send: could not write to fd=5, errno = 32
p0_22475: (253.937500) net_send: could not write to fd=4, errno = 32
p3_22479: (254.058594) net_send: could not write to fd=5, errno = 32
p5_22481: (259.597656) net_send: could not write to fd=5, errno = 32
p7_23518: (259.707031) net_send: could not write to fd=5, errno = 32
p4_22480: (260.359375) net_send: could not write to fd=5, errno = 32
------------------------------

I would be grateful for any help and advice.
With best regards,

Natalia Pavlenko

-----------------------------------------------
Dr. Natalia Pavlenko
Institute for Condensed Matter Physics,
Lviv, Ukraine

Tel.: +38-0322-707401
Fax: +38-0322-761158



_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum



      

From giannozz at democritos.it  Mon Jan 10 12:21:36 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 10 Jan 2011 12:21:36 +0100
Subject: [Pw_forum] Absolute magnetization and Total magnatization
In-Reply-To: <1451.85.185.211.90.1294584661.squirrel@mail.iasbs.ac.ir>
References: <AANLkTik=Mfa+O44DgXYC2FpTXKRgB9q6FQGQwySevxKt@mail.gmail.com>	<47448.35737.qm@web65712.mail.ac4.yahoo.com>	<AANLkTi=WMRhfTz9WpfH6+9uuyKd6UHSQ4uceJB4i4HZX@mail.gmail.com>	<20765.85.185.211.90.1293024701.squirrel@mail.iasbs.ac.ir>	<258181.73116.qm@web65712.mail.ac4.yahoo.com>
	<1451.85.185.211.90.1294584661.squirrel@mail.iasbs.ac.ir>
Message-ID: <4D2AEBC0.8090606@democritos.it>

nazari at iasbs.ac.ir wrote:

> Spin polarized calculation of pt4 cluster with Td symmetry with 
> Nalpha-Nbeta = 2 gives Total magnatization  2 and Absolute 
> magnetization equal to 3. [...]
> How we can interperate the Absolute magnetization equal 3.

integrated polarization: 2.5 electrons up, 0.5 electrons down

> Is it correct?

"correct" in the sense that the calculation is correctly
performed? liklely it is

"correct" in the sense that the result is close to physical
reality? hard to say, especially with spin-polarized DFT ...

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From lfhuang at theory.issp.ac.cn  Mon Jan 10 13:31:58 2011
From: lfhuang at theory.issp.ac.cn (=?utf-8?B?bGZodWFuZw==?=)
Date: Mon, 10 Jan 2011 20:31:58 +0800
Subject: [Pw_forum]
	=?utf-8?q?Problems_with_generation_of_projected_DOS_by?=
	=?utf-8?q?_projwfc=2Ex?=
Message-ID: <20110110123158.28042.qmail@ms.hfcas.ac.cn>

Dear N. Pavlenko:
     When you executed projwfc.x, did you use the same paralleling cpus? Because projwfc.x should be executed using the same cpus as pw.x.
Best Wishes!
Yours Sincerely
L. F. Huang

> Date: Sun, 9 Jan 2011 06:43:36 -0800 (PST)
> From: Natalia Pavlenko 
> Subject: [Pw_forum] Problems with generation of projected DOS by
> 	projwfc.x
> To: pw_forum at pwscf.org
> Message-ID: 
> Content-Type: text/plain; charset=us-ascii
> 
> 
> Dear Users,
> 
> I experience problems when trying to generate projected DOS using 
> the program projwfc.x
> My input file is the following:
> ------------------------------
> &INPUTPP
>     prefix = 'pwscf'
>     outdir = '/home/npavlenko/work/lao_sto/lao4_sto1.5/scf/scf1/k6/'
>     ngauss = 1
>     degauss = 0.05
>     Emin = -15.0, Emax = 14.65
>     DeltaE = 0.01
>  /
> -----------------------------
> I use a parallel version of MPI running on 8 CPUs.
> In the output after the program is calling projwave I obtain the following error warnings:
> 
> ---------------------------------------
>      Calling projwave ....
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from davcio : error #        10
>      error while reading from file
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
> p6_23517:  p4_error: : 0
> rm_l_6_23519: (239.507812) net_send: could not write to fd=5, errno = 32
> p0_22475:  p4_error: interrupt SIGx: 13
> p1_22477:  p4_error: interrupt SIGx: 13
> p2_22478:  p4_error: interrupt SIGx: 13
> p3_22479:  p4_error: interrupt SIGx: 13
> p5_22481:  p4_error: interrupt SIGx: 13
> p7_23518:  p4_error: interrupt SIGx: 13
> p4_22480:  p4_error: interrupt SIGx: 13
> p2_22478: (253.859375) net_send: could not write to fd=5, errno = 32
> p1_22477: (253.863281) net_send: could not write to fd=5, errno = 32
> p0_22475: (253.937500) net_send: could not write to fd=4, errno = 32
> p3_22479: (254.058594) net_send: could not write to fd=5, errno = 32
> p5_22481: (259.597656) net_send: could not write to fd=5, errno = 32
> p7_23518: (259.707031) net_send: could not write to fd=5, errno = 32
> p4_22480: (260.359375) net_send: could not write to fd=5, errno = 32
> ------------------------------
> 
> I would be grateful for any help and advice.
> With best regards,
> 
> Natalia Pavlenko
>  
> -----------------------------------------------
> Dr. Natalia Pavlenko
> Institute for Condensed Matter Physics,
> Lviv, Ukraine
> 
> Tel.: +38-0322-707401
> Fax: +38-0322-761158
> 

------
======================================================================
L.F.Huang(???) DFT and phonon physics
======================================================================
Add: Research Laboratory for Computational Materials Sciences,
Instutue of Solid State Physics,the Chinese Academy of Sciences,
P.O.Box 1129, Hefei 230031, P.R.China
Tel: 86-551-5591464-326(office)
Fax: 86-551-5591434
Our group: http://theory.issp.ac.cn
======================================================================


-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110110/a72250b3/attachment.htm 

From giannozz at democritos.it  Mon Jan 10 13:43:30 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 10 Jan 2011 13:43:30 +0100
Subject: [Pw_forum] Problems with generation of projected DOS by
	projwfc.x
In-Reply-To: <20110110123158.28042.qmail@ms.hfcas.ac.cn>
References: <20110110123158.28042.qmail@ms.hfcas.ac.cn>
Message-ID: <3C42D0B3-8AF5-4903-8710-39214FDE42C5@democritos.it>


On Jan 10, 2011, at 13:31 , lfhuang wrote:

> When you executed projwfc.x, did you use the same paralleling cpus?
> Because projwfc.x should be executed using the same cpus as pw.x.

exactly (unless the pw.x option "wf_collect" is specified to collect
wavefunctions into a single file per k-point, independent on the
number of processors)

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222





From natalia at npavlenko.com  Mon Jan 10 19:15:32 2011
From: natalia at npavlenko.com (Natalia Pavlenko)
Date: Mon, 10 Jan 2011 10:15:32 -0800 (PST)
Subject: [Pw_forum] Problems with generation of projected DOS by
	projwfc.x
In-Reply-To: <3C42D0B3-8AF5-4903-8710-39214FDE42C5@democritos.it>
Message-ID: <889578.80695.qm@web1102.biz.mail.sk1.yahoo.com>


Dear Paolo, dear Lfhuang,

yes, in all my parallel calculations (pw.x, dos.x and projwfc.x) I used exactly the same number of CPUs (8 PCUs), but nevertheless, although I have successfully generated the total DOS with dos.x without any problems, I still in great troubles with the generation of the partial DOS using projwfc.x. I would be very grateful for your help.

With best regards,

Natalia Pavlenko 

-----------------------------------
Dr. Natalia Pavlenko
Institute for Condensed Matter Physics,
Lviv, Ukraine

Tel.: +38-0322-707401
Fax: +38-0322-761158



--- On Mon, 1/10/11, Paolo Giannozzi <giannozz at democritos.it> wrote:

> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] Problems with generation of projected DOS by projwfc.x
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Date: Monday, January 10, 2011, 4:43 AM
> 
> On Jan 10, 2011, at 13:31 , lfhuang wrote:
> 
> > When you executed projwfc.x, did you use the same
> paralleling cpus?
> > Because projwfc.x should be executed using the same
> cpus as pw.x.
> 
> exactly (unless the pw.x option "wf_collect" is specified
> to collect
> wavefunctions into a single file per k-point, independent
> on the
> number of processors)
> 
> P.
> ---
> Paolo Giannozzi, Dept of
> Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 

From gm030212 at gmail.com  Tue Jan 11 02:28:26 2011
From: gm030212 at gmail.com (Fen Hong)
Date: Tue, 11 Jan 2011 10:28:26 +0900
Subject: [Pw_forum] Error during optimization
Message-ID: <AANLkTi=3=YaG6VP1eNRHVEfXyUFES5s9W_oEf-UuqXUF@mail.gmail.com>

Dear all,
I try to optimization Au13 with the norm-conserving pseudo-potential.
At the step 18, there is error
 "forrtl: severe (67): input statement requires too much data, unit 16, file
/home/gaomin/PWscf/outdir/iso0-free.igk2
Image              PC                Routine            Line
Source
pw.x               00000000009AA73D  Unknown               Unknown  Unknown
pw.x               00000000009A9245  Unknown               Unknown  Unknown
pw.x               0000000000941C09  Unknown               Unknown  Unknown
pw.x               00000000008DA91D  Unknown               Unknown  Unknown
pw.x               00000000008DA16A  Unknown               Unknown  Unknown
pw.x               0000000000900107  Unknown               Unknown  Unknown
pw.x               00000000008FDDEA  Unknown               Unknown  Unknown
pw.x               0000000000536B61  c_bands_                   91
c_bands.f90
pw.x               0000000000444EEA  electrons_                272
electrons.f90
pw.x               0000000000406121  MAIN__                     92
pwscf.f90
pw.x               0000000000405F7C  Unknown    forrtl: severe (67): input
statement requires too much data, unit 16, file
/home/gaomin/PWscf/outdir/iso0-free.igk4
Image              PC                Routine            Line        Source
pw.x               00000000009AA73D  Unknown               Unknown  Unknown
pw.x               00000000009A9245  Unknown               Unknown  Unknown
pw.x               0000000000941C09  Unknown               Unknown  Unknown
pw.x               00000000008DA91D  Unknown               Unknown  Unknown
pw.x               00000000008DA16A  Unknown               Unknown  Unknown
pw.x               0000000000900107  Unknown               Unknown  Unknown
pw.x               00000000008FDDEA  Unknown               Unknown  Unknown
pw.x               0000000000536B61  c_bands_                   91
c_bands.f90
pw.x               0000000000444EEA  electrons_                272
electrons.f90
pw.x               0000000000406121  MAIN__                     92
pwscf.f90
pw.x               0000000000405F7C  Unknown               Unknown  Unknown
libc.so.6          000000336601D8B4  Unknown               Unknown  Unknown
pw.x               0000000000405E89  Unknown               Unknown  Unknown
           Unknown  Unknown
libc.so.6          000000336601D8B4  Unknown               Unknown  Unknown
pw.x               0000000000405E89  Unknown               Unknown  Unknown
"
what kind of mistake can cause this error, could you give me some tips.
I also put the input here "/
&SYSTEM
  ibrav                  = 0,
  celldm(1)              = 1.D0,
  nat                    = 13,
  ntyp                   = 1,
  ecutwfc                = 40.0D0,
  ecutrho                = 160.0D0,
  nspin                  = 2,
  occupations            ='smearing',
  smearing               ='marzari-vanderbilt',
  degauss                =0.05 ,
  starting_magnetization (1) = 0.0,
/
&ELECTRONS
  conv_thr    = 1.0D-7,
  mixing_beta = 0.1D0,
  electron_maxstep  = 800,
  diagonalization   = "cg"
/
&IONS
  ds = 1.D-8,
  ion_dynamics    = "bfgs",
  bfgs_ndim       = 3,
/
ATOMIC_SPECIES
Au  196.96655   Au.UPF
ATOMIC_POSITIONS { angstrom }
  Au    0.39451550    0.29101807   -0.01848388
  Au    0.36978342   -2.46363059    0.01426611
  Au   -3.81426759   -3.77141705    5.81951444
  Au   -1.02666807   -1.03984004    1.94923625
  Au   -0.98003083    1.73499813    1.88476660
  Au   -0.99550379   -3.88019265    1.90581739
  Au   -1.12764716    4.43678528    2.09149280
  Au   -2.48256690    3.07636719    3.96306526
  Au   -2.42354338    0.31415766    3.88278451
  Au   -2.40279984   -2.42709678    3.85688771
  Au   -3.85230093   -1.04948331    5.86498215
  Au   -3.85402222    1.71997907    5.86080078
  Au   -2.41748862   -5.18993258    3.87674930
K_POINTS {Gamma}
CELL_PARAMETERS { cubic }
  25.00000  0.00000  0.00000
   0.00000  25.00000  0.00000
   0.00000  0.00000  25.00000
"
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110111/dacb5d50/attachment-0001.htm 

From w2agz at w2agz.com  Tue Jan 11 21:28:29 2011
From: w2agz at w2agz.com (W2AGZ)
Date: Tue, 11 Jan 2011 12:28:29 -0800
Subject: [Pw_forum] PlotPhon Problems
Message-ID: <02a101cbb1ce$1cec2b10$56c48130$@w2agz.com>

I have successfully run all four examples supplied in the PlotPhon
directory, including some I set up myself.

 

However, on attempting to process a simple orthorhombic *.fc file, the
following occurred:

 

Plot Phonon Dispersion Relations

Eyvaz Isaev

IFM, Linkoping University, Sweden

Moscow State Institute of Steel and Alloys, Russia

eyvaz_isaev at yahoo.com, isaev at ifm.liu.se

8

(standard_in) 1: syntax error

0 1.0200000

3.0600000

Simple Orthorhombic

At line 47 of file K_for_bands.f90

Fortran runtime error: Bad real number in item 1 of list input

cat: ph.grid: No such file or directory

Recalculating omega(q) from C(R) ...

At line 297 of file matdyn.f90

Fortran runtime error: End of file       

 

The first line of the .fc file is

  4   13  8  7.2200000  1.0200000  3.0600000  0.0000000  0.0000000
0.0000000    

 

Could this be a compiler problem?  I'm using gfortran.  Yet all other
examples execute correctly.

 

-Paul Grant

IBM Research Staff Member Emeritus

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110111/1114382d/attachment.htm 

From eyvaz_isaev at yahoo.com  Tue Jan 11 21:47:36 2011
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Tue, 11 Jan 2011 12:47:36 -0800 (PST)
Subject: [Pw_forum] PlotPhon Problems
In-Reply-To: <02a101cbb1ce$1cec2b10$56c48130$@w2agz.com>
References: <02a101cbb1ce$1cec2b10$56c48130$@w2agz.com>
Message-ID: <264463.16025.qm@web65712.mail.ac4.yahoo.com>

Dear Paul, 

I apologize very much not responding yet to your previous mail. In fact, I have 
it written, but did not send in time, but will send as soon as possible.

As concerns this error, most likely it is caused by a mistake in   Lines file. 
To fix it please find 


 /PlotPhon/Scripts/Lines where you can find 

 elif [ $cell == 8 ]; then

    b2a=`head -1 $FC_name.fc | cut -c 22-33 `

and change  22 to 23.

Bests,
Eyvaz.
-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com




________________________________
From: W2AGZ <w2agz at w2agz.com>
To: pw_forum at pwscf.org
Sent: Tue, January 11, 2011 9:28:29 PM
Subject: [Pw_forum] PlotPhon Problems


I have successfully run all four examples supplied in the PlotPhon directory, 
including some I set up myself.
 
However, on attempting to process a simple orthorhombic *.fc file, the following 
occurred:
 
Plot Phonon Dispersion Relations
Eyvaz Isaev
IFM, Linkoping University, Sweden
Moscow State Institute of Steel and Alloys, Russia
eyvaz_isaev at yahoo.com, isaev at ifm.liu.se
8
(standard_in) 1: syntax error
0 1.0200000
3.0600000
Simple Orthorhombic
At line 47 of file K_for_bands.f90
Fortran runtime error: Bad real number in item 1 of list input
cat: ph.grid: No such file or directory
Recalculating omega(q) from C(R) ...
At line 297 of file matdyn.f90
Fortran runtime error: End of file       
 
The first line of the .fc file is
  4   13  8  7.2200000  1.0200000  3.0600000  0.0000000  0.0000000  0.0000000    

 
Could this be a compiler problem?  I?m using gfortran.  Yet all other examples 
execute correctly.
 
-Paul Grant
IBM Research Staff Member Emeritus


      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110111/e7121602/attachment.htm 

From giannozz at democritos.it  Tue Jan 11 21:57:40 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Tue, 11 Jan 2011 21:57:40 +0100
Subject: [Pw_forum] Error during optimization
In-Reply-To: <AANLkTi=3=YaG6VP1eNRHVEfXyUFES5s9W_oEf-UuqXUF@mail.gmail.com>
References: <AANLkTi=3=YaG6VP1eNRHVEfXyUFES5s9W_oEf-UuqXUF@mail.gmail.com>
Message-ID: <81693A9B-57A3-4A7B-8E2C-F9BCAEE22C17@democritos.it>


On Jan 11, 2011, at 2:28 , Fen Hong wrote:

>  "forrtl: severe (67): input statement requires too much data, unit  
> 16, file /home/gaomin/PWscf/outdir/iso0-free.igk2

> what kind of mistake can cause this error

running more than one instances of pw.x in the same
temporary file region

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222





From giannozz at democritos.it  Tue Jan 11 21:58:39 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Tue, 11 Jan 2011 21:58:39 +0100
Subject: [Pw_forum] Problems with generation of projected DOS by
	projwfc.x
In-Reply-To: <889578.80695.qm@web1102.biz.mail.sk1.yahoo.com>
References: <889578.80695.qm@web1102.biz.mail.sk1.yahoo.com>
Message-ID: <C2D3E85B-91C1-481C-9B0B-E458038288D2@democritos.it>


On Jan 10, 2011, at 19:15 , Natalia Pavlenko wrote:

> I would be very grateful for your help.

no example, no help (the example does not guarantee help,
though)

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222





From w2agz at w2agz.com  Wed Jan 12 00:12:07 2011
From: w2agz at w2agz.com (W2AGZ)
Date: Tue, 11 Jan 2011 15:12:07 -0800
Subject: [Pw_forum] PlotPhon Problems
In-Reply-To: <264463.16025.qm@web65712.mail.ac4.yahoo.com>
References: <02a101cbb1ce$1cec2b10$56c48130$@w2agz.com>
	<264463.16025.qm@web65712.mail.ac4.yahoo.com>
Message-ID: <02db01cbb1e4$f8f819a0$eae84ce0$@w2agz.com>

Eyvaz...thanks...worked like a charm!  At first I thought it might have been due to having 13 unlucky atoms in the unit cell :-)

 

As you might have guessed, I was trying out YBCO as a ?homework? problem.  With 39 irreducible representations, the spectrum is a mess, with a number of the acoustic modes at negative frequencies, almost certainly due to a non-serious choice for tr2_ph=1.0d-8 in order to get ph.x to converge impatiently within a couple of days...on a single processor!

 

Thanks again, -Paul

 

PS...as you know, this year marks the 100th anniversary of superconductivity and the 25th of high-Tc.  I may be attending a celebration at IBM Rueschlikon in May, and if possible, try to visit Trieste.

 

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Eyvaz Isaev
Sent: Tuesday, January 11, 2011 12:48 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] PlotPhon Problems

 

Dear Paul, 

I apologize very much not responding yet to your previous mail. In fact, I have it written, but did not send in time, but will send as soon as possible.

As concerns this error, most likely it is caused by a mistake in   Lines file. To fix it please find 

 /PlotPhon/Scripts/Lines where you can find 

 elif [ $cell == 8 ]; then

    b2a=`head -1 $FC_name.fc | cut -c 22-33 `

and change  22 to 23.

Bests,
Eyvaz.

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden 
Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, 
isaev at ifm.liu.se, eyvaz_isaev at yahoo.com

 

 

  _____  

From: W2AGZ <w2agz at w2agz.com>
To: pw_forum at pwscf.org
Sent: Tue, January 11, 2011 9:28:29 PM
Subject: [Pw_forum] PlotPhon Problems

I have successfully run all four examples supplied in the PlotPhon directory, including some I set up myself.

 

However, on attempting to process a simple orthorhombic *.fc file, the following occurred:

 

Plot Phonon Dispersion Relations

Eyvaz Isaev

IFM, Linkoping University, Sweden

Moscow State Institute of Steel and Alloys, Russia

eyvaz_isaev at yahoo.com, isaev at ifm.liu.se

8

(standard_in) 1: syntax error

0 1.0200000

3.0600000

Simple Orthorhombic

At line 47 of file K_for_bands.f90

Fortran runtime error: Bad real number in item 1 of list input

cat: ph.grid: No such file or directory

Recalculating omega(q) from C(R) ...

At line 297 of file matdyn.f90

Fortran runtime error: End of file       

 

The first line of the .fc file is

  4   13  8  7.2200000  1.0200000  3.0600000  0.0000000  0.0000000  0.0000000    

 

Could this be a compiler problem?  I?m using gfortran.  Yet all other examples execute correctly.

 

-Paul Grant

IBM Research Staff Member Emeritus

 

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110111/e57db3e3/attachment-0001.htm 

From eyvaz_isaev at yahoo.com  Wed Jan 12 00:58:12 2011
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Tue, 11 Jan 2011 15:58:12 -0800 (PST)
Subject: [Pw_forum] PlotPhon Problems
In-Reply-To: <02db01cbb1e4$f8f819a0$eae84ce0$@w2agz.com>
References: <02a101cbb1ce$1cec2b10$56c48130$@w2agz.com>
	<264463.16025.qm@web65712.mail.ac4.yahoo.com>
	<02db01cbb1e4$f8f819a0$eae84ce0$@w2agz.com>
Message-ID: <801983.76656.qm@web65703.mail.ac4.yahoo.com>

Paul,

>worked like a charm!

Very good! Nice!

13 is a good number, as 13^2=12^2+5^2 !!!

> I was trying out YBCO as a ?homework? problem

Nice homework!

 
Phonons  for 13 atoms is a hard job for home computer! And 10^{-8} is very  
high  limit (not so strong) convergence criteria.  Default is 10^{-12}.  


Ooops, thanks reminding about this anniversary! It is really worth celebrating.

Bests,
Eyvaz,
 


________________________________
From: W2AGZ <w2agz at w2agz.com>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Wed, January 12, 2011 12:12:07 AM
Subject: Re: [Pw_forum] PlotPhon Problems


Eyvaz...thanks...worked like a charm!  At first I thought it might have been due 
to having 13 unlucky atoms in the unit cell :-)
 
As you might have guessed, I was trying out YBCO as a ?homework? problem.  With 
39 irreducible representations, the spectrum is a mess, with a number of the 
acoustic modes at negative frequencies, almost certainly due to a non-serious 
choice for tr2_ph=1.0d-8 in order to get ph.x to converge impatiently within a 
couple of days...on a single processor!
 
Thanks again, -Paul
 
PS...as you know, this year marks the 100th anniversary of superconductivity and 
the 25th of high-Tc.  I may be attending a celebration at IBM Rueschlikon in 
May, and if possible, try to visit Trieste.
 
From:pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of 
Eyvaz Isaev
Sent: Tuesday, January 11, 2011 12:48 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] PlotPhon Problems
 
Dear Paul, 

I apologize very much not responding yet to your previous mail. In fact, I have 
it written, but did not send in time, but will send as soon as possible.

As concerns this error, most likely it is caused by a mistake in   Lines file. 
To fix it please find 

 /PlotPhon/Scripts/Lines where you can find 

 elif [ $cell == 8 ]; then

    b2a=`head -1 $FC_name.fc | cut -c 22-33 `

and change  22 to 23.

Bests,
Eyvaz.
-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
 
 

________________________________

From:W2AGZ <w2agz at w2agz.com>
To: pw_forum at pwscf.org
Sent: Tue, January 11, 2011 9:28:29 PM
Subject: [Pw_forum] PlotPhon Problems
I have successfully run all four examples supplied in the PlotPhon directory, 
including some I set up myself.
 
However, on attempting to process a simple orthorhombic *.fc file, the following 
occurred:
 
Plot Phonon Dispersion Relations
Eyvaz Isaev
IFM, Linkoping University, Sweden
Moscow State Institute of Steel and Alloys, Russia
eyvaz_isaev at yahoo.com, isaev at ifm.liu.se
8
(standard_in) 1: syntax error
0 1.0200000
3.0600000
Simple Orthorhombic
At line 47 of file K_for_bands.f90
Fortran runtime error: Bad real number in item 1 of list input
cat: ph.grid: No such file or directory
Recalculating omega(q) from C(R) ...
At line 297 of file matdyn.f90
Fortran runtime error: End of file       
 
The first line of the .fc file is
  4   13  8  7.2200000  1.0200000  3.0600000  0.0000000  0.0000000  0.0000000    

 
Could this be a compiler problem?  I?m using gfortran.  Yet all other examples 
execute correctly.
 
-Paul Grant
IBM Research Staff Member Emeritus


      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110111/8fa34e62/attachment.htm 

From gm030212 at gmail.com  Wed Jan 12 03:01:34 2011
From: gm030212 at gmail.com (Fen Hong)
Date: Wed, 12 Jan 2011 11:01:34 +0900
Subject: [Pw_forum] Error during optimization
In-Reply-To: <81693A9B-57A3-4A7B-8E2C-F9BCAEE22C17@democritos.it>
References: <AANLkTi=3=YaG6VP1eNRHVEfXyUFES5s9W_oEf-UuqXUF@mail.gmail.com>
	<81693A9B-57A3-4A7B-8E2C-F9BCAEE22C17@democritos.it>
Message-ID: <AANLkTim-f1YbqxTbkiqVUVhMOJqGDojSRuUZwpBase_n@mail.gmail.com>

Dear Paolo,
Thank you very much.
But what do you mean about "running more than one instances of pw.x in the
same
temporary file region", could you please give me more detail about that?
Thank you very much again.
Gao Min

2011/1/12 Paolo Giannozzi <giannozz at democritos.it>

>
> On Jan 11, 2011, at 2:28 , Fen Hong wrote:
>
> >  "forrtl: severe (67): input statement requires too much data, unit
> > 16, file /home/gaomin/PWscf/outdir/iso0-free.igk2
>
> > what kind of mistake can cause this error
>
> running more than one instances of pw.x in the same
> temporary file region
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110112/4e3853be/attachment.htm 

From baroni at sissa.it  Wed Jan 12 09:02:31 2011
From: baroni at sissa.it (Stefano Baroni)
Date: Wed, 12 Jan 2011 09:02:31 +0100
Subject: [Pw_forum] Error during optimization
In-Reply-To: <AANLkTim-f1YbqxTbkiqVUVhMOJqGDojSRuUZwpBase_n@mail.gmail.com>
References: <AANLkTi=3=YaG6VP1eNRHVEfXyUFES5s9W_oEf-UuqXUF@mail.gmail.com>
	<81693A9B-57A3-4A7B-8E2C-F9BCAEE22C17@democritos.it>
	<AANLkTim-f1YbqxTbkiqVUVhMOJqGDojSRuUZwpBase_n@mail.gmail.com>
Message-ID: <E137F11E-E7F9-487E-9D4F-66D74A78830E@sissa.it>


On Jan 12, 2011, at 3:01 AM, Fen Hong wrote:

> Dear Paolo,
> Thank you very much.
> But what do you mean about "running more than one instances of pw.x in the same
> temporary file region", could you please give me more detail about that?

I guess that Paolo meant "having two pw.x processes write/read their temporary files in a same directory"
(not sure that my wording is more clear than Paolo's, though)

Hope this helps
Stefano

> Thank you very much again.
> Gao Min
> 
> 2011/1/12 Paolo Giannozzi <giannozz at democritos.it>
> 
> On Jan 11, 2011, at 2:28 , Fen Hong wrote:
> 
> >  "forrtl: severe (67): input statement requires too much data, unit
> > 16, file /home/gaomin/PWscf/outdir/iso0-free.igk2
> 
> > what kind of mistake can cause this error
> 
> running more than one instances of pw.x in the same
> temporary file region
> 
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html



-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110112/79023aff/attachment-0001.htm 

From priyankagoud8 at gmail.com  Wed Jan 12 10:56:18 2011
From: priyankagoud8 at gmail.com (priyanka goud)
Date: Wed, 12 Jan 2011 15:26:18 +0530
Subject: [Pw_forum] generating kpath using xcrysden
Message-ID: <AANLkTinpYqND8pPk9FqvkEdCf7G224GmEKXek_vg0K_L@mail.gmail.com>

Hello Gabriele Sclauzero,

                                      I tried to generate high
symmetry k-point through xcrysden -(Linux version) as you were
suggesting for my earlier query. But I couldn't succeed in that.
Can you say me the  xcrysden (software)  which you are using it up is
a  linux version or  windows version.


Priyanka
Ph.D student
IICT
India.

From gm030212 at gmail.com  Wed Jan 12 11:47:41 2011
From: gm030212 at gmail.com (Fen Hong)
Date: Wed, 12 Jan 2011 19:47:41 +0900
Subject: [Pw_forum] Error during optimization
In-Reply-To: <E137F11E-E7F9-487E-9D4F-66D74A78830E@sissa.it>
References: <AANLkTi=3=YaG6VP1eNRHVEfXyUFES5s9W_oEf-UuqXUF@mail.gmail.com>
	<81693A9B-57A3-4A7B-8E2C-F9BCAEE22C17@democritos.it>
	<AANLkTim-f1YbqxTbkiqVUVhMOJqGDojSRuUZwpBase_n@mail.gmail.com>
	<E137F11E-E7F9-487E-9D4F-66D74A78830E@sissa.it>
Message-ID: <AANLkTimX64pc7SnZBvFrCEGV6Ti2jf+JBz0_igjTHnCu@mail.gmail.com>

I see,
you mean using parallel,
I have run 6 pw.x. My system cost about 20 G byte memory
Thank you very much.
2011/1/12 Stefano Baroni <baroni at sissa.it>

>
> On Jan 12, 2011, at 3:01 AM, Fen Hong wrote:
>
> Dear Paolo,
> Thank you very much.
> But what do you mean about "running more than one instances of pw.x in the
> same
> temporary file region", could you please give me more detail about that?
>
>
> I guess that Paolo meant "having two pw.x processes write/read their
> temporary files in a same directory"
> (not sure that my wording is more clear than Paolo's, though)
>
> Hope this helps
> Stefano
>
> Thank you very much again.
> Gao Min
>
> 2011/1/12 Paolo Giannozzi <giannozz at democritos.it>
>
>>
>> On Jan 11, 2011, at 2:28 , Fen Hong wrote:
>>
>> >  "forrtl: severe (67): input statement requires too much data, unit
>> > 16, file /home/gaomin/PWscf/outdir/iso0-free.igk2
>>
>> > what kind of mistake can cause this error
>>
>> running more than one instances of pw.x in the same
>> temporary file region
>>
>> P.
>> ---
>> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
> stefanobaroni (skype)
>
> La morale est une logique de l'action comme la logique est une morale de la
> pens?e - Jean Piaget
>
> Please, if possible, don't  send me MS Word or PowerPoint attachments
> Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110112/3ba89dc2/attachment.htm 

From sclauzer at sissa.it  Wed Jan 12 11:56:46 2011
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Wed, 12 Jan 2011 11:56:46 +0100
Subject: [Pw_forum] generating kpath using xcrysden
In-Reply-To: <AANLkTinpYqND8pPk9FqvkEdCf7G224GmEKXek_vg0K_L@mail.gmail.com>
References: <AANLkTinpYqND8pPk9FqvkEdCf7G224GmEKXek_vg0K_L@mail.gmail.com>
Message-ID: <AC74A1DD-8C44-4777-B017-9A11BB5402AB@sissa.it>

Dear Priyanka,

Il giorno 12/gen/2011, alle ore 10.56, priyanka goud ha scritto:

> Hello Gabriele Sclauzero,
> 
>                                      I tried to generate high
> symmetry k-point through xcrysden -(Linux version) as you were
> suggesting for my earlier query.

Actually I can't remember what was my suggestion, can you help me by reporting part of that message (it's always better to reply to a message from the original thread then to start a new one).

> But I couldn't succeed in that.

What is the problem, precisely?

> Can you say me the  xcrysden (software)  which you are using it up is
> a  linux version or  windows version.

I'm using xcrysden both on Linux and on Mac and that feature works for me. I believe it must work also on Windows, if everything has been configured properly.
If you feel that you have some problem in the configuration or usage of xcrysden, please revert to the appropriate forum. Thanks.

GS 

> 
> 
> Priyanka
> Ph.D student
> IICT
> India.
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


? Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110112/b1865d61/attachment.htm 

From sclauzer at sissa.it  Wed Jan 12 12:02:01 2011
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Wed, 12 Jan 2011 12:02:01 +0100
Subject: [Pw_forum] Error during optimization
In-Reply-To: <AANLkTimX64pc7SnZBvFrCEGV6Ti2jf+JBz0_igjTHnCu@mail.gmail.com>
References: <AANLkTi=3=YaG6VP1eNRHVEfXyUFES5s9W_oEf-UuqXUF@mail.gmail.com>
	<81693A9B-57A3-4A7B-8E2C-F9BCAEE22C17@democritos.it>
	<AANLkTim-f1YbqxTbkiqVUVhMOJqGDojSRuUZwpBase_n@mail.gmail.com>
	<E137F11E-E7F9-487E-9D4F-66D74A78830E@sissa.it>
	<AANLkTimX64pc7SnZBvFrCEGV6Ti2jf+JBz0_igjTHnCu@mail.gmail.com>
Message-ID: <BB42CC13-935C-49B5-A669-5AA38B8994F6@sissa.it>


Il giorno 12/gen/2011, alle ore 11.47, Fen Hong ha scritto:

> I see,
> you mean using parallel,

No, it can be either parallel or serial, this is NOT the point.

In practice Paolo and Stefano are suggesting you to check if you have been executing at the same time several pw.x  calculations with the same values of the prefix AND outdir input parameters. This would obviously cause _big_ troubles and should always be avoided if you don't want the program to crash and/or produce garbage results.


HTH

GS


> I have run 6 pw.x. My system cost about 20 G byte memory
> Thank you very much.
> 2011/1/12 Stefano Baroni <baroni at sissa.it>
> 
> On Jan 12, 2011, at 3:01 AM, Fen Hong wrote:
> 
>> Dear Paolo,
>> Thank you very much.
>> But what do you mean about "running more than one instances of pw.x in the same
>> temporary file region", could you please give me more detail about that?
> 
> I guess that Paolo meant "having two pw.x processes write/read their temporary files in a same directory"
> (not sure that my wording is more clear than Paolo's, though)
> 
> Hope this helps
> Stefano
> 
>> Thank you very much again.
>> Gao Min
>> 
>> 2011/1/12 Paolo Giannozzi <giannozz at democritos.it>
>> 
>> On Jan 11, 2011, at 2:28 , Fen Hong wrote:
>> 
>> >  "forrtl: severe (67): input statement requires too much data, unit
>> > 16, file /home/gaomin/PWscf/outdir/iso0-free.igk2
>> 
>> > what kind of mistake can cause this error
>> 
>> running more than one instances of pw.x in the same
>> temporary file region
>> 
>> P.
>> ---
>> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>> 
>> 
>> 
>> 
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>> 
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
> 
> La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget
> 
> Please, if possible, don't  send me MS Word or PowerPoint attachments
> Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
> 
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


? Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110112/ecac22f8/attachment-0001.htm 

From neto.baldini at gmail.com  Wed Jan 12 12:02:38 2011
From: neto.baldini at gmail.com (Ettore Baldini Neto)
Date: Wed, 12 Jan 2011 09:02:38 -0200
Subject: [Pw_forum] generating kpath using xcrysden
In-Reply-To: <AC74A1DD-8C44-4777-B017-9A11BB5402AB@sissa.it>
References: <AANLkTinpYqND8pPk9FqvkEdCf7G224GmEKXek_vg0K_L@mail.gmail.com>
	<AC74A1DD-8C44-4777-B017-9A11BB5402AB@sissa.it>
Message-ID: <76A42360-CFBD-469D-ABC6-5B7257A61F1E@gmail.com>

Dear Gabriele,

Could tell me what version of xcrysden do you use on your mac.  My system is the most recent one with all the updates.
For me it always crashes form the newest 'till the older ones. Is there any trick to install it ? In Linux it works fine.

bests,

Ettore

***********************************************************
Ettore Baldini-Neto,
W. von Braun Center of Advanced Research,
Campinas, SP- Brazil
***********************************************************
On Jan 12, 2011, at 8:56 AM, Gabriele Sclauzero wrote:

> Dear Priyanka,
> 
> Il giorno 12/gen/2011, alle ore 10.56, priyanka goud ha scritto:
> 
>> Hello Gabriele Sclauzero,
>> 
>>                                      I tried to generate high
>> symmetry k-point through xcrysden -(Linux version) as you were
>> suggesting for my earlier query.
> 
> Actually I can't remember what was my suggestion, can you help me by reporting part of that message (it's always better to reply to a message from the original thread then to start a new one).
> 
>> But I couldn't succeed in that.
> 
> What is the problem, precisely?
> 
>> Can you say me the  xcrysden (software)  which you are using it up is
>> a  linux version or  windows version.
> 
> I'm using xcrysden both on Linux and on Mac and that feature works for me. I believe it must work also on Windows, if everything has been configured properly.
> If you feel that you have some problem in the configuration or usage of xcrysden, please revert to the appropriate forum. Thanks.
> 
> GS 
> 
>> 
>> 
>> Priyanka
>> Ph.D student
>> IICT
>> India.
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> ? Gabriele Sclauzero, EPFL SB ITP CSEA
>    PH H2 462, Station 3, CH-1015 Lausanne
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110112/130a6814/attachment.htm 

From giuseppe.mattioli at mlib.ism.cnr.it  Wed Jan 12 09:26:52 2011
From: giuseppe.mattioli at mlib.ism.cnr.it (Giuseppe Mattioli)
Date: Wed, 12 Jan 2011 09:26:52 +0100
Subject: [Pw_forum] strange failures of cp.x with LDA+U on ibm sp6
Message-ID: <201101120926.52217.giuseppe.mattioli@mlib.ism.cnr.it>


Dear all
I'm facing some problems when running cp.x with LDA+U flags on the  
sp.sp6.cineca.it machine. The very same calculation without LDA+U performs 
very well on the same machine. The LDA+U one instead crashes very often and 
after a random (it seems random to me, at least) number of iterations. cp.x 
does not report any error message, but I found a system error that I can not 
understand

ERROR: 0031-161  EOF on socket connection with node sp0126

I can provide input files, but I suspect the error depends on LDA+U routines.

Suggestions would be appreciated...

Yours

Giuseppe Mattioli

-- 
********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ?gaux en droits. Les distinctions sociales
ne peuvent ?tre fond?es que sur l'utilit? commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libert?,
la propri?t?, la s?ret? et la r?sistance ? l'oppression.
********************************************************

? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ?
? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? 
? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ?
? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ?
? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ?
? ?E-mail: <giuseppe.mattioli at ism.cnr.it>

From sclauzer at sissa.it  Wed Jan 12 12:16:03 2011
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Wed, 12 Jan 2011 12:16:03 +0100
Subject: [Pw_forum] generating kpath using xcrysden
In-Reply-To: <76A42360-CFBD-469D-ABC6-5B7257A61F1E@gmail.com>
References: <AANLkTinpYqND8pPk9FqvkEdCf7G224GmEKXek_vg0K_L@mail.gmail.com>
	<AC74A1DD-8C44-4777-B017-9A11BB5402AB@sissa.it>
	<76A42360-CFBD-469D-ABC6-5B7257A61F1E@gmail.com>
Message-ID: <D6B26EDC-8AE3-4725-B5E7-D280B98BA225@sissa.it>

I have installed it some time ago, I don't remember the details or any trick that was needed... I tried to compile the sources, but then I resorted to used the binaries with shared or semi-shared libraries (?)

I have XCrySDen/1.5.17-bin/ on Mac 10.6.6


GS


Il giorno 12/gen/2011, alle ore 12.02, Ettore Baldini Neto ha scritto:

> Dear Gabriele,
> 
> Could tell me what version of xcrysden do you use on your mac.  My system is the most recent one with all the updates.
> For me it always crashes form the newest 'till the older ones. Is there any trick to install it ? In Linux it works fine.
> 
> bests,
> 
> Ettore
> 
> ***********************************************************
> Ettore Baldini-Neto,
> W. von Braun Center of Advanced Research,
> Campinas, SP- Brazil
> ***********************************************************
> On Jan 12, 2011, at 8:56 AM, Gabriele Sclauzero wrote:
> 
>> Dear Priyanka,
>> 
>> Il giorno 12/gen/2011, alle ore 10.56, priyanka goud ha scritto:
>> 
>>> Hello Gabriele Sclauzero,
>>> 
>>>                                      I tried to generate high
>>> symmetry k-point through xcrysden -(Linux version) as you were
>>> suggesting for my earlier query.
>> 
>> Actually I can't remember what was my suggestion, can you help me by reporting part of that message (it's always better to reply to a message from the original thread then to start a new one).
>> 
>>> But I couldn't succeed in that.
>> 
>> What is the problem, precisely?
>> 
>>> Can you say me the  xcrysden (software)  which you are using it up is
>>> a  linux version or  windows version.
>> 
>> I'm using xcrysden both on Linux and on Mac and that feature works for me. I believe it must work also on Windows, if everything has been configured properly.
>> If you feel that you have some problem in the configuration or usage of xcrysden, please revert to the appropriate forum. Thanks.
>> 
>> GS 
>> 
>>> 
>>> 
>>> Priyanka
>>> Ph.D student
>>> IICT
>>> India.
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>> 
>> 
>> ? Gabriele Sclauzero, EPFL SB ITP CSEA
>>    PH H2 462, Station 3, CH-1015 Lausanne
>> 
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


? Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110112/72b5aa32/attachment.htm 

From priyankagoud8 at gmail.com  Wed Jan 12 12:38:26 2011
From: priyankagoud8 at gmail.com (priyanka goud)
Date: Wed, 12 Jan 2011 17:08:26 +0530
Subject: [Pw_forum] (no subject)
Message-ID: <AANLkTimswDZqk8Q=E68z_d5YYruwU4n_XFWFawPw4vEW@mail.gmail.com>

Thanku Mr.Gabriele

Actually I was trying to generate K-point path.

The earlier reply of yours for my question
"I would like to generate the list of k-points by using utility program
X.KPATH in PWTOOLS"
is

"I always use "xcrysden" to generate high symmetry k-point and then
use this "bk.exe" (I have upload file)to generate all k-point which is
along high symmetry.I never use pwtool,butI guess it may be the
"kpoint.x".

So I installed xcrysden in Linux version but cannot in windows version
(for which Cygwin environment is needed).
There I was doubt whether I can generate the k-point path in Linux
version of xcrysden  or not.


From gm030212 at gmail.com  Thu Jan 13 04:37:00 2011
From: gm030212 at gmail.com (Fen Hong)
Date: Thu, 13 Jan 2011 12:37:00 +0900
Subject: [Pw_forum] spin-polarized results error
Message-ID: <AANLkTinvqy9wRV26xvmF3Ar86sxeWbO1WFUJKHq_rzvh@mail.gmail.com>

Dear all,
I was trying to calculate Au atom with spin-polarized by norm-conserving
scalar relativistic pseudopotential.
The Au configuration is 5d106s1.
I thought it would give the result 1, while what I got is "
     total magnetization       =     0.00 Bohr mag/cell
     absolute magnetization    =     0.00 Bohr mag/cell
"  Could anyone give me some tips about this or I misunderstand something.
Thank you very much.
the Input
&CONTROL
  calculation    = "relax",
  prefix         = "Au-30"
  nstep          = 500,
  pseudo_dir   = "/home/Au",
  outdir       = "/scr/",
/
&SYSTEM
  ibrav                  = 4,
  celldm(1)              = 33.123112,
  celldm(3)              = 1.42628937,
  nat                    = 1,
  ntyp                   = 1,
  ecutwfc                = 30.0D0,
  nspin                  = 2,
  starting_magnetization(1) = 0.2,
  occupations      = "smearing",
  degauss          = 0.05,
/
&ELECTRONS
  conv_thr    = 1.0D-8,
  mixing_beta = 0.3D0,
  electron_maxstep = 400,
/
&IONS
  ds                = 1.D-8,
/
ATOMIC_SPECIES
Au 196.96655    Au-wc.UPF
ATOMIC_POSITIONS { angstrom }
Au          3.755923000      7.951333000      7.475759000
K_POINTS {gamma}

Best wishes,
Gao Min
Japan
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110113/381362ba/attachment.htm 

From padmaja_patnaik at yahoo.co.uk  Thu Jan 13 06:55:08 2011
From: padmaja_patnaik at yahoo.co.uk (Padmaja Patnaik)
Date: Thu, 13 Jan 2011 05:55:08 +0000 (GMT)
Subject: [Pw_forum] anti-ferromagnetic calculations
Message-ID: <605873.16433.qm@web26105.mail.ukl.yahoo.com>

Dear All

For an anti-ferromagnetic calculation to run in QE which of the following way is more correct.
1. specify different values of starting magnetization for different atoms in the compound. I mean one positive and one negative value.

2. specifying the nelup and neldown.

Thanks and regards
Padmaja Patnaik

Research Scholar

Dept of Physics

IIT Bombay

Mumbai, India


      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110113/7efb1438/attachment-0001.htm 

From shruba at gmail.com  Thu Jan 13 07:05:13 2011
From: shruba at gmail.com (Shruba Gangopadhyay)
Date: Thu, 13 Jan 2011 01:05:13 -0500
Subject: [Pw_forum] anti-ferromagnetic calculations
In-Reply-To: <605873.16433.qm@web26105.mail.ukl.yahoo.com>
References: <605873.16433.qm@web26105.mail.ukl.yahoo.com>
Message-ID: <AANLkTin9Yu_xtHH2FMVAQGd7QhBwHg4VEcd=9i+-4mJY@mail.gmail.com>

Dear Padmaja,
                In my experience your first approach is required to do the
AF calculations, in addition you need to specify multiplicity or nelup and
down (depending on which QE version you are using). If you only use the
second approach alone your magnetic center may result a Lowdin population of
0 ( at least I have seen for homo valence systems). Again to confirm AF
states please do  Lowdin analysis.
             Hope this will be helpful.
             Regards,
                Shruba Gangopadhyay




On Thu, Jan 13, 2011 at 12:55 AM, Padmaja Patnaik <
padmaja_patnaik at yahoo.co.uk> wrote:

>   Dear All
>
> For an anti-ferromagnetic calculation to run in QE which of the following
> way is more correct.
> 1. specify different values of starting magnetization for different atoms
> in the compound. I mean one positive and one negative value.
>
> 2. specifying the nelup and neldown.
>
> Thanks and regards
> Padmaja Patnaik
> Research Scholar
> Dept of Physics
> IIT Bombay
> Mumbai, India
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Shruba Gangopadhyay
PhD candidate
Department of Chemistry, NanoScience Technology Center
12424 Research Parkway, Suite 400
University of Central Florida
Orlando, FL-32826
'friendship doubles joys and reduces sorrows by half' (Francis Bacon).
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110113/53f25cf6/attachment.htm 

From sclauzer at sissa.it  Thu Jan 13 11:18:55 2011
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Thu, 13 Jan 2011 11:18:55 +0100
Subject: [Pw_forum] spin-polarized results error
In-Reply-To: <AANLkTinvqy9wRV26xvmF3Ar86sxeWbO1WFUJKHq_rzvh@mail.gmail.com>
References: <AANLkTinvqy9wRV26xvmF3Ar86sxeWbO1WFUJKHq_rzvh@mail.gmail.com>
Message-ID: <090A1336-3D81-493C-BA74-2A402F2A4C22@sissa.it>


Most probably your smearing parameter is too large or you need to break symmetry somehow. What you can do is to perform two calculations with occupations="from_input" and fix the occupations corresponding to a magnetic solution and a non-magnetic solution. Then compare the total energies.

HTH


GS

Il giorno 13/gen/2011, alle ore 04.37, Fen Hong ha scritto:

> Dear all,
> I was trying to calculate Au atom with spin-polarized by norm-conserving scalar relativistic pseudopotential.
> The Au configuration is 5d106s1.
> I thought it would give the result 1, while what I got is "   
>      total magnetization       =     0.00 Bohr mag/cell
>      absolute magnetization    =     0.00 Bohr mag/cell
> "  Could anyone give me some tips about this or I misunderstand something. Thank you very much.
> the Input 
> &CONTROL
>   calculation    = "relax",
>   prefix         = "Au-30"
>   nstep          = 500,
>   pseudo_dir   = "/home/Au",
>   outdir       = "/scr/",
> /
> &SYSTEM
>   ibrav                  = 4,
>   celldm(1)              = 33.123112,
>   celldm(3)              = 1.42628937,
>   nat                    = 1,
>   ntyp                   = 1,
>   ecutwfc                = 30.0D0,
>   nspin                  = 2,
>   starting_magnetization(1) = 0.2,
>   occupations      = "smearing",
>   degauss          = 0.05,
> /
> &ELECTRONS
>   conv_thr    = 1.0D-8,
>   mixing_beta = 0.3D0,
>   electron_maxstep = 400,
> /
> &IONS
>   ds                = 1.D-8,
> /
> ATOMIC_SPECIES
> Au 196.96655    Au-wc.UPF
> ATOMIC_POSITIONS { angstrom }
> Au          3.755923000      7.951333000      7.475759000
> K_POINTS {gamma}
> 
> Best wishes,
> Gao Min
> Japan
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


? Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110113/c85dd024/attachment.htm 

From giuseppe.mattioli at mlib.ism.cnr.it  Thu Jan 13 08:29:40 2011
From: giuseppe.mattioli at mlib.ism.cnr.it (Giuseppe Mattioli)
Date: Thu, 13 Jan 2011 08:29:40 +0100
Subject: [Pw_forum] spin-polarized results error
In-Reply-To: <AANLkTinvqy9wRV26xvmF3Ar86sxeWbO1WFUJKHq_rzvh@mail.gmail.com>
References: <AANLkTinvqy9wRV26xvmF3Ar86sxeWbO1WFUJKHq_rzvh@mail.gmail.com>
Message-ID: <201101130829.40623.giuseppe.mattioli@mlib.ism.cnr.it>


Dear Gao Min
Calculations of isolated atoms are tricky... Have a look at 
yourespresso/examples/example11
HTH

Giuseppe Mattioli

P.S. Do not forget your affiliation in further contributions...

On Thursday 13 January 2011 04:37:00 Fen Hong wrote:
> Dear all,
> I was trying to calculate Au atom with spin-polarized by norm-conserving
> scalar relativistic pseudopotential.
> The Au configuration is 5d106s1.
> I thought it would give the result 1, while what I got is "
>      total magnetization       =     0.00 Bohr mag/cell
>      absolute magnetization    =     0.00 Bohr mag/cell
> "  Could anyone give me some tips about this or I misunderstand something.
> Thank you very much.
> the Input
> &CONTROL
>   calculation    = "relax",
>   prefix         = "Au-30"
>   nstep          = 500,
>   pseudo_dir   = "/home/Au",
>   outdir       = "/scr/",
> /
> &SYSTEM
>   ibrav                  = 4,
>   celldm(1)              = 33.123112,
>   celldm(3)              = 1.42628937,
>   nat                    = 1,
>   ntyp                   = 1,
>   ecutwfc                = 30.0D0,
>   nspin                  = 2,
>   starting_magnetization(1) = 0.2,
>   occupations      = "smearing",
>   degauss          = 0.05,
> /
> &ELECTRONS
>   conv_thr    = 1.0D-8,
>   mixing_beta = 0.3D0,
>   electron_maxstep = 400,
> /
> &IONS
>   ds                = 1.D-8,
> /
> ATOMIC_SPECIES
> Au 196.96655    Au-wc.UPF
> ATOMIC_POSITIONS { angstrom }
> Au          3.755923000      7.951333000      7.475759000
> K_POINTS {gamma}
>
> Best wishes,
> Gao Min
> Japan



-- 
********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ?gaux en droits. Les distinctions sociales
ne peuvent ?tre fond?es que sur l'utilit? commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libert?,
la propri?t?, la s?ret? et la r?sistance ? l'oppression.
********************************************************

? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ?
? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? 
? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ?
? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ?
? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ?
? ?E-mail: <giuseppe.mattioli at ism.cnr.it>

From wonvein at gmail.com  Thu Jan 13 13:57:38 2011
From: wonvein at gmail.com (WANG Wei)
Date: Thu, 13 Jan 2011 21:57:38 +0900
Subject: [Pw_forum] van der Waals density functional
Message-ID: <AANLkTinvfUzX=y3=h5HkvF1WWqj9jq2+m6ZNpLTVac9r@mail.gmail.com>

Hello, every one! I found the Quantume-espresso has been introduced van der
Waals density functional (vdW-DF). Who can show an example of the input file
within vdW-DF? I do not kwon how to peform a vdW-DF calculation. Thank you
very much.


Best
Regards,

Vei
WANG



+-------------------------------------------------------------------+

Vei
WANG

Institute for Materials Research (IMR),Tohoku
University

2-1-1 Katahira, Aoba-ku, Sendai,
Japan

+-------------------------------------------------------------------+
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110113/ad5135a7/attachment.htm 

From mohnish.iitk at gmail.com  Thu Jan 13 14:11:29 2011
From: mohnish.iitk at gmail.com (mohnish pandey)
Date: Thu, 13 Jan 2011 18:41:29 +0530
Subject: [Pw_forum] anti-ferromagnetic calculations
In-Reply-To: <605873.16433.qm@web26105.mail.ukl.yahoo.com>
References: <605873.16433.qm@web26105.mail.ukl.yahoo.com>
Message-ID: <AANLkTik4Wmz_pp9dARgxmcjLCiXF-LOkvxxopSyDj92q@mail.gmail.com>

Dear Padmaja!
                            As I am using the latest version of QE(i.e 4.2)
the 'nelup' and "neldw" variables are no longer there anymore. For magnetic
calculations starting with some initial magnetization i.e.
starting_magnetization(i). In my experience with AF calculations you should
have even number of atoms in the unitcell( unless the system is frustrated
or something like that). I did the calculation for NiO which have rocksalt
structure so there will be 2 atoms in the unit cell with ibrav = 2. But with
this I was not able to hit the ground state because there was only one Ni.
So the number mag/unitcell was not zero. But when I did the calculation with
ibrav = 1 and 8 atoms the total magnetization~0 and I am able to reach the
ground state. And as also Shrubha pointed out that you must do Lowdin
analysis to see the magnetization and check the up and down spins.
I hope it helps.

On Thu, Jan 13, 2011 at 11:25 AM, Padmaja Patnaik <
padmaja_patnaik at yahoo.co.uk> wrote:

> Dear All
>
> For an anti-ferromagnetic calculation to run in QE which of the following
> way is more correct.
> 1. specify different values of starting magnetization for different atoms
> in the compound. I mean one positive and one negative value.
>
> 2. specifying the nelup and neldown.
>
> Thanks and regards
> Padmaja Patnaik
> Research Scholar
> Dept of Physics
> IIT Bombay
> Mumbai, India
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
-----------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110113/c8060957/attachment.htm 

From giuseppe.mattioli at mlib.ism.cnr.it  Thu Jan 13 11:31:59 2011
From: giuseppe.mattioli at mlib.ism.cnr.it (Giuseppe Mattioli)
Date: Thu, 13 Jan 2011 11:31:59 +0100
Subject: [Pw_forum] van der Waals density functional
In-Reply-To: <AANLkTinvfUzX=y3=h5HkvF1WWqj9jq2+m6ZNpLTVac9r@mail.gmail.com>
References: <AANLkTinvfUzX=y3=h5HkvF1WWqj9jq2+m6ZNpLTVac9r@mail.gmail.com>
Message-ID: <201101131131.59645.giuseppe.mattioli@mlib.ism.cnr.it>

Dear Vei Wang
Very easy: put
    london=.true.
in your pw input file (&system list).
However, carefully check the results! In my experience, they are very good for 
intermolecular interactions only...

Yours

Giuseppe Mattioli

On Thursday 13 January 2011 13:57:38 WANG Wei wrote:
> Hello, every one! I found the Quantume-espresso has been introduced van der
> Waals density functional (vdW-DF). Who can show an example of the input
> file within vdW-DF? I do not kwon how to peform a vdW-DF calculation. Thank
> you very much.
>
>
> Best
> Regards,
>
> Vei
> WANG
>
>
>
> +-------------------------------------------------------------------+
>
> Vei
> WANG
>
> Institute for Materials Research (IMR),Tohoku
> University
>
> 2-1-1 Katahira, Aoba-ku, Sendai,
> Japan
>
> +-------------------------------------------------------------------+



-- 
********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ?gaux en droits. Les distinctions sociales
ne peuvent ?tre fond?es que sur l'utilit? commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libert?,
la propri?t?, la s?ret? et la r?sistance ? l'oppression.
********************************************************

? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ?
? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? 
? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ?
? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ?
? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ?
? ?E-mail: <giuseppe.mattioli at ism.cnr.it>

From rfaccio at fq.edu.uy  Thu Jan 13 15:16:26 2011
From: rfaccio at fq.edu.uy (Ricardo Faccio)
Date: Thu, 13 Jan 2011 11:16:26 -0300
Subject: [Pw_forum] correspondence between diagonal elements of the
	occupation matrix and atomic d-orbitals
References: <AANLkTinvfUzX=y3=h5HkvF1WWqj9jq2+m6ZNpLTVac9r@mail.gmail.com>
Message-ID: <005701cbb32c$77d100f0$6401a8c0@ricardof>

Dear QE users

I'm trying to understand what is the correspondence between the d-orbital 
diagonal elements of the occupation matrix and the atomic d-orbitals used as 
projectors. I found two responses in the mailing list, but they have 
different orbital ordering. I would like to know if the following is 
correct:


$$$$$$
atom  4  spin  1
eigenvalues:  0.7294836 0.7306191 0.7326025 0.7629065 0.8283887
 eigenvectors
 1   0.0000000  0.0000000 -1.0000000  0.0000000  0.0000000
 2   0.0000000 -1.0000000  0.0000000  0.0000000  0.0000000
 3  -0.0087135  0.0000000  0.0000000  0.9999620  0.0000000
 4   0.0000000  0.0000000  0.0000000  0.0000000 -1.0000000
 5  -0.9999620  0.0000000  0.0000000 -0.0087135  0.0000000
 occupations
 0.828  0.000  0.000  0.001  0.000
 0.000  0.731  0.000  0.000  0.000
 0.000  0.000  0.729  0.000  0.000
 0.001  0.000  0.000  0.733  0.000
 0.000  0.000  0.000  0.000  0.763
$$$$

.....Do we have this?
  z2-r2  / xz /  yz / x2-y2 / xy
n 0.8283887  0.7306191 0.7294836  0.7326025  0.7629065

Thanks
Ricardo
-------------------------------------------------------------------------
  Dr. Ricardo Faccio
  Prof. Adjunto de F?sica
  Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
  Facultad de Qu?mica, Universidad de la Rep?blica
       Av. Gral. Flores 2124, C.C. 1157
       C.P. 11800, Montevideo, Uruguay.
  E-mail: rfaccio at fq.edu.uy
  Phone: (+598) 2924 9859
              (+598) 2929 0648
  Fax:      (+598) 2924 1906
  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
---------------------------------------------------------------------------------


From lanhaiping at gmail.com  Thu Jan 13 14:36:22 2011
From: lanhaiping at gmail.com (lan haiping)
Date: Thu, 13 Jan 2011 21:36:22 +0800
Subject: [Pw_forum] van der Waals density functional
In-Reply-To: <201101131131.59645.giuseppe.mattioli@mlib.ism.cnr.it>
References: <AANLkTinvfUzX=y3=h5HkvF1WWqj9jq2+m6ZNpLTVac9r@mail.gmail.com>
	<201101131131.59645.giuseppe.mattioli@mlib.ism.cnr.it>
Message-ID: <AANLkTinffAgN828x2-Vst_zo4EhF28HhXqsXV9vvuf1+@mail.gmail.com>

Hi, This should be the dispersion correction, but not vdW functional scheme

Best,

H.

On Thu, Jan 13, 2011 at 6:31 PM, Giuseppe Mattioli <
giuseppe.mattioli at mlib.ism.cnr.it> wrote:

> Dear Vei Wang
> Very easy: put
>    london=.true.
> in your pw input file (&system list).
> However, carefully check the results! In my experience, they are very good
> for
> intermolecular interactions only...
>
> Yours
>
> Giuseppe Mattioli
>
> On Thursday 13 January 2011 13:57:38 WANG Wei wrote:
> > Hello, every one! I found the Quantume-espresso has been introduced van
> der
> > Waals density functional (vdW-DF). Who can show an example of the input
> > file within vdW-DF? I do not kwon how to peform a vdW-DF calculation.
> Thank
> > you very much.
> >
> >
> > Best
> > Regards,
> >
> > Vei
> > WANG
> >
> >
> >
> > +-------------------------------------------------------------------+
> >
> > Vei
> > WANG
> >
> > Institute for Materials Research (IMR),Tohoku
> > University
> >
> > 2-1-1 Katahira, Aoba-ku, Sendai,
> > Japan
> >
> > +-------------------------------------------------------------------+
>
>
>
> --
> ********************************************************
> - Article premier - Les hommes naissent et demeurent
> libres et ?gaux en droits. Les distinctions sociales
> ne peuvent ?tre fond?es que sur l'utilit? commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et
> imprescriptibles de l'homme. Ces droits sont la libert?,
> la propri?t?, la s?ret? et la r?sistance ? l'oppression.
> ********************************************************
>
>    Giuseppe Mattioli
>    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>    v. Salaria Km 29,300 - C.P. 10
>    I 00015 - Monterotondo Stazione (RM)
>    Tel + 39 06 90672836 - Fax +39 06 90672316
>    E-mail: <giuseppe.mattioli at ism.cnr.it>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110113/77dfca99/attachment.htm 

From wonvein at gmail.com  Thu Jan 13 14:47:26 2011
From: wonvein at gmail.com (WANG Wei)
Date: Thu, 13 Jan 2011 22:47:26 +0900
Subject: [Pw_forum] van der Waals density functional
In-Reply-To: <AANLkTinffAgN828x2-Vst_zo4EhF28HhXqsXV9vvuf1+@mail.gmail.com>
References: <AANLkTinvfUzX=y3=h5HkvF1WWqj9jq2+m6ZNpLTVac9r@mail.gmail.com>
	<201101131131.59645.giuseppe.mattioli@mlib.ism.cnr.it>
	<AANLkTinffAgN828x2-Vst_zo4EhF28HhXqsXV9vvuf1+@mail.gmail.com>
Message-ID: <AANLkTinpY7YzUAGxg163N5-tuZUBSKgmEx52Uo=sTLOt@mail.gmail.com>

Dear Giuseppe Mattioli,

Thank you for your reply. I mean that the vdW is calculated from first
principles [vdW-DF  M. Dion et al., PRL 92, 246401 (2004)]. It will seem to
be  implemented in QE 4.3 and no example yet. Thank you!

see QE/Module/funct.f90
  ! Special cases (dft_shortname):

  !              "vdw-df"= "sla+pw+rpb+vdw"    = vdW-DF
  !              "bp"    = "b88+p86"           = Becke-Perdew grad.corr.
  !              "pw91"  = "pw +ggx+ggc"       = PW91 (aka GGA)
  !              "blyp"  = "sla+b88+lyp+blyp"  = BLYP
  !              "pbe"   = "sla+pw+pbx+pbc"    = PBE
  !              "revpbe"="sla+pw+rpb+pbc"     = revPBE (Zhang-Yang)
  !              "pbesol"="sla+pw+psx+psc"     = PBEsol
  !              "hcth"  = "nox+noc+hcth+hcth" = HCTH/120
  !              "olyp"  = "nox+lyp+optx+blyp" = OLYP
  !              "tpss"  = "sla+pw+meta+meta"  = TPSS Meta-GGA
  !              "wc"    = "sla+pw+wcx+pbc"    = Wu-Cohen
  !              "pbe0"  = "pb0x+pw+pb0x+pbc"  = PBE0
  !              "hse"   = "nox+pw+hse+pbc"    = Heyd-Scuseria-Ernzerhof HSE
06
  !              "b3lyp" = "b3lp+vwn+b3lp+b3lp"= B3LYP
  !
  ! References:
  !              vdW-DF  M. Dion et al., PRL 92, 246401 (2004)

Best,
WANG



On 13 January 2011 22:36, lan haiping <lanhaiping at gmail.com> wrote:

> Hi, This should be the dispersion correction, but not vdW functional scheme
>
>
> Best,
>
> H.
>
>
> On Thu, Jan 13, 2011 at 6:31 PM, Giuseppe Mattioli <
> giuseppe.mattioli at mlib.ism.cnr.it> wrote:
>
>> Dear Vei Wang
>> Very easy: put
>>    london=.true.
>> in your pw input file (&system list).
>> However, carefully check the results! In my experience, they are very good
>> for
>> intermolecular interactions only...
>>
>> Yours
>>
>> Giuseppe Mattioli
>>
>> On Thursday 13 January 2011 13:57:38 WANG Wei wrote:
>> > Hello, every one! I found the Quantume-espresso has been introduced van
>> der
>> > Waals density functional (vdW-DF). Who can show an example of the input
>> > file within vdW-DF? I do not kwon how to peform a vdW-DF calculation.
>> Thank
>> > you very much.
>> >
>> >
>> > Best
>> > Regards,
>> >
>> > Vei
>> > WANG
>> >
>> >
>> >
>> > +-------------------------------------------------------------------+
>> >
>> > Vei
>> > WANG
>> >
>> > Institute for Materials Research (IMR),Tohoku
>> > University
>> >
>> > 2-1-1 Katahira, Aoba-ku, Sendai,
>> > Japan
>> >
>> > +-------------------------------------------------------------------+
>>
>>
>>
>> --
>> ********************************************************
>> - Article premier - Les hommes naissent et demeurent
>> libres et ?gaux en droits. Les distinctions sociales
>> ne peuvent ?tre fond?es que sur l'utilit? commune
>> - Article 2 - Le but de toute association politique
>> est la conservation des droits naturels et
>> imprescriptibles de l'homme. Ces droits sont la libert?,
>> la propri?t?, la s?ret? et la r?sistance ? l'oppression.
>> ********************************************************
>>
>>    Giuseppe Mattioli
>>    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>>    v. Salaria Km 29,300 - C.P. 10
>>    I 00015 - Monterotondo Stazione (RM)
>>    Tel + 39 06 90672836 - Fax +39 06 90672316
>>    E-mail: <giuseppe.mattioli at ism.cnr.it>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Hai-Ping Lan
> Department of Electronics ,
> Peking University , Bejing, 100871
> lanhaiping at gmail.com, hplan at pku.edu.cn
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110113/34ecfab9/attachment.htm 

From Michael at ihpc.a-star.edu.sg  Thu Jan 13 15:14:28 2011
From: Michael at ihpc.a-star.edu.sg (Michael Sullivan)
Date: Thu, 13 Jan 2011 22:14:28 +0800
Subject: [Pw_forum] van der Waals density functional
In-Reply-To: <AANLkTinpY7YzUAGxg163N5-tuZUBSKgmEx52Uo=sTLOt@mail.gmail.com>
References: <AANLkTinvfUzX=y3=h5HkvF1WWqj9jq2+m6ZNpLTVac9r@mail.gmail.com>
	<201101131131.59645.giuseppe.mattioli@mlib.ism.cnr.it>
	<AANLkTinffAgN828x2-Vst_zo4EhF28HhXqsXV9vvuf1+@mail.gmail.com>
	<AANLkTinpY7YzUAGxg163N5-tuZUBSKgmEx52Uo=sTLOt@mail.gmail.com>
Message-ID: <235887FC8686C543B24F9DF2A01CBE0403169D1F@S3-EXCHMB03.shared-svc.local>

Dear all,

It's in the CVS thanks especially to Stefano de Gironcoli and Timo Thonhauser. From what I've gathered, you're suppose to use RPBE pseudopotentials and override the functional using this: input_dft='vdw-df' in &SYSTEM. You'll also need a generate a vdw-df kernel using generate_vdW_kernel_table.x which is found in $espresso/PW

It seems to work ok for me in my optimizations, which JuNoLo can't do but I still haven't had a chance to do all the testing to ensure I don't have any problems.

It seems they're using the method of Soler so you should probably have a look at their paper as well.


From matteo at umn.edu  Thu Jan 13 15:51:23 2011
From: matteo at umn.edu (Matteo Cococcioni)
Date: Thu, 13 Jan 2011 08:51:23 -0600
Subject: [Pw_forum] correspondence between diagonal elements of the
 occupation matrix and atomic d-orbitals
In-Reply-To: <005701cbb32c$77d100f0$6401a8c0@ricardof>
References: <AANLkTinvfUzX=y3=h5HkvF1WWqj9jq2+m6ZNpLTVac9r@mail.gmail.com>
	<005701cbb32c$77d100f0$6401a8c0@ricardof>
Message-ID: <AANLkTi=brAwBpms13YJ+GqeuZMSeLHACrcupUwBF-NQq@mail.gmail.com>

Dear Ricardo,

On Thu, Jan 13, 2011 at 8:16 AM, Ricardo Faccio <rfaccio at fq.edu.uy> wrote:

> Dear QE users
>
> I'm trying to understand what is the correspondence between the d-orbital
> diagonal elements of the occupation matrix and the atomic d-orbitals used
> as
> projectors. I found two responses in the mailing list, but they have
> different orbital ordering. I would like to know if the following is
> correct:
>
>
> $$$$$$
> atom  4  spin  1
> eigenvalues:  0.7294836 0.7306191 0.7326025 0.7629065 0.8283887
>  eigenvectors
>  1   0.0000000  0.0000000 -1.0000000  0.0000000  0.0000000
>  2   0.0000000 -1.0000000  0.0000000  0.0000000  0.0000000
>  3  -0.0087135  0.0000000  0.0000000  0.9999620  0.0000000
>  4   0.0000000  0.0000000  0.0000000  0.0000000 -1.0000000
>  5  -0.9999620  0.0000000  0.0000000 -0.0087135  0.0000000
>  occupations
>  0.828  0.000  0.000  0.001  0.000
>  0.000  0.731  0.000  0.000  0.000
>  0.000  0.000  0.729  0.000  0.000
>  0.001  0.000  0.000  0.733  0.000
>  0.000  0.000  0.000  0.000  0.763
> $$$$
>
> .....Do we have this?
>  z2-r2  / xz /  yz / x2-y2 / xy
>

this is how the basis of d states is ordered (growing |m| from 0 to 2).


> n 0.8283887  0.7306191 0.7294836  0.7326025  0.7629065
>

In this particular case the matrix is diagonal so the eigenvectors coincide
with the basis vectors.
Yes, 0.7294 is the occupation of yz, 0.7306 of xz, 0.7326 of x2-y2, etc.
as can be read from the composition of the eigenvectors.

Matteo



> Thanks
> Ricardo
> -------------------------------------------------------------------------
>  Dr. Ricardo Faccio
>  Prof. Adjunto de F?sica
>  Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
>  Facultad de Qu?mica, Universidad de la Rep?blica
>       Av. Gral. Flores 2124, C.C. 1157
>       C.P. 11800, Montevideo, Uruguay.
>  E-mail: rfaccio at fq.edu.uy
>  Phone: (+598) 2924 9859
>              (+598) 2929 0648
>  Fax:      (+598) 2924 1906
>  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
>
> ---------------------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
Minneapolis, MN 55455
Tel. +1 612 624 9056    Fax +1 612 626 7246
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110113/4884b3fa/attachment-0001.htm 

From giannozz at democritos.it  Thu Jan 13 17:09:32 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Thu, 13 Jan 2011 17:09:32 +0100
Subject: [Pw_forum] anti-ferromagnetic calculations
In-Reply-To: <AANLkTik4Wmz_pp9dARgxmcjLCiXF-LOkvxxopSyDj92q@mail.gmail.com>
References: <605873.16433.qm@web26105.mail.ukl.yahoo.com>
	<AANLkTik4Wmz_pp9dARgxmcjLCiXF-LOkvxxopSyDj92q@mail.gmail.com>
Message-ID: <3E9C2C1D-A31C-4810-9076-E284EDEB4E5A@democritos.it>


On Jan 13, 2011, at 14:11 , mohnish pandey wrote:

> As I am using the latest version of QE(i.e 4.2) the 'nelup' and  
> "neldw"
> variables are no longer there anymore

replaced by "tot_magnetization"

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222





From rfaccio at fq.edu.uy  Thu Jan 13 16:58:30 2011
From: rfaccio at fq.edu.uy (Ricardo Faccio)
Date: Thu, 13 Jan 2011 13:58:30 -0200
Subject: [Pw_forum] correspondence between diagonal elements of the
	occupation matrix and atomic d-orbitals
In-Reply-To: <AANLkTi=brAwBpms13YJ+GqeuZMSeLHACrcupUwBF-NQq@mail.gmail.com>
References: <AANLkTinvfUzX=y3=h5HkvF1WWqj9jq2+m6ZNpLTVac9r@mail.gmail.com>
	<005701cbb32c$77d100f0$6401a8c0@ricardof>
	<AANLkTi=brAwBpms13YJ+GqeuZMSeLHACrcupUwBF-NQq@mail.gmail.com>
Message-ID: <157B4CF1-4877-48D4-979F-11999DD9A1CF@fq.edu.uy>

Thanks Matteo

--------------------------------------------
Dr. Ricardo Faccio
Prof. Adj. de F?sica

Av. Gral. Flores 2124. CC 1157. CP 11800.
Phone: + 598 2 924 9859
Fax: + 598 2 924 1906
Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
---------------------------------------------

El 13/01/2011, a las 12:51, Matteo Cococcioni <matteo at umn.edu>  
escribi?:

>
> Dear Ricardo,
>
> On Thu, Jan 13, 2011 at 8:16 AM, Ricardo Faccio <rfaccio at fq.edu.uy>  
> wrote:
> Dear QE users
>
> I'm trying to understand what is the correspondence between the d- 
> orbital
> diagonal elements of the occupation matrix and the atomic d-orbitals  
> used as
> projectors. I found two responses in the mailing list, but they have
> different orbital ordering. I would like to know if the following is
> correct:
>
>
> $$$$$$
> atom  4  spin  1
> eigenvalues:  0.7294836 0.7306191 0.7326025 0.7629065 0.8283887
>  eigenvectors
>  1   0.0000000  0.0000000 -1.0000000  0.0000000  0.0000000
>  2   0.0000000 -1.0000000  0.0000000  0.0000000  0.0000000
>  3  -0.0087135  0.0000000  0.0000000  0.9999620  0.0000000
>  4   0.0000000  0.0000000  0.0000000  0.0000000 -1.0000000
>  5  -0.9999620  0.0000000  0.0000000 -0.0087135  0.0000000
>  occupations
>  0.828  0.000  0.000  0.001  0.000
>  0.000  0.731  0.000  0.000  0.000
>  0.000  0.000  0.729  0.000  0.000
>  0.001  0.000  0.000  0.733  0.000
>  0.000  0.000  0.000  0.000  0.763
> $$$$
>
> .....Do we have this?
>  z2-r2  / xz /  yz / x2-y2 / xy
>
> this is how the basis of d states is ordered (growing |m| from 0 to  
> 2).
>
> n 0.8283887  0.7306191 0.7294836  0.7326025  0.7629065
>
> In this particular case the matrix is diagonal so the eigenvectors  
> coincide with the basis vectors.
> Yes, 0.7294 is the occupation of yz, 0.7306 of xz, 0.7326 of x2-y2,  
> etc.
> as can be read from the composition of the eigenvectors.
>
> Matteo
>
>
> Thanks
> Ricardo
> --- 
> ----------------------------------------------------------------------
>  Dr. Ricardo Faccio
>  Prof. Adjunto de F?sica
>  Mail: Cryssmat-Lab., C?tedra de F?sica, DETEMA
>  Facultad de Qu?mica, Universidad de la Rep?blica
>       Av. Gral. Flores 2124, C.C. 1157
>       C.P. 11800, Montevideo, Uruguay.
>  E-mail: rfaccio at fq.edu.uy
>  Phone: (+598) 2924 9859
>              (+598) 2929 0648
>  Fax:      (+598) 2924 1906
>  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
> --- 
> --- 
> --- 
> --- 
> ---------------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
> -- 
> Matteo Cococcioni
> Department of Chemical Engineering and Materials Science,
> University of Minnesota
> 421 Washington Av. SE
> Minneapolis, MN 55455
> Tel. +1 612 624 9056    Fax +1 612 626 7246
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110113/99d7dc13/attachment.htm 

From jcconesa at icp.csic.es  Thu Jan 13 18:48:22 2011
From: jcconesa at icp.csic.es (Jose C. Conesa)
Date: Thu, 13 Jan 2011 18:48:22 +0100
Subject: [Pw_forum] van der Waals density functional
In-Reply-To: <235887FC8686C543B24F9DF2A01CBE0403169D1F@S3-EXCHMB03.shared-svc.local>
References: <AANLkTinvfUzX=y3=h5HkvF1WWqj9jq2+m6ZNpLTVac9r@mail.gmail.com>	<201101131131.59645.giuseppe.mattioli@mlib.ism.cnr.it>	<AANLkTinffAgN828x2-Vst_zo4EhF28HhXqsXV9vvuf1+@mail.gmail.com>	<AANLkTinpY7YzUAGxg163N5-tuZUBSKgmEx52Uo=sTLOt@mail.gmail.com>
	<235887FC8686C543B24F9DF2A01CBE0403169D1F@S3-EXCHMB03.shared-svc.local>
Message-ID: <4D2F3AE6.7030505@icp.csic.es>

Hi,
Is this CVS version able to optimize both atomic positions and unit 
cell? The one I used recenly (J. Phys. Chem. C 114 (2010) 22718) only 
could relax the atomic positions. Another issue is, whether the newer 
2009 version of the method (called typically vdW-DF2) is being 
implemented as well.
All the best,
JCC

On13/01/2011 15:14, Michael Sullivan wrote:
> Dear all,
>
> It's in the CVS thanks especially to Stefano de Gironcoli and Timo Thonhauser. From what I've gathered, you're suppose to use RPBE pseudopotentials and override the functional using this: input_dft='vdw-df' in&SYSTEM. You'll also need a generate a vdw-df kernel using generate_vdW_kernel_table.x which is found in $espresso/PW
>
> It seems to work ok for me in my optimizations, which JuNoLo can't do but I still haven't had a chance to do all the testing to ensure I don't have any problems.
>
> It seems they're using the method of Soler so you should probably have a look at their paper as well.
>
>  From $espresso/PW/xc_vdW_DF.f90:
> This module calculates the non-local correlation contribution to the energy
>    !! and potential. This method is based on the method of Guillermo Roman-Perez
>    !! and Jose M. Soler described in:
>    !!
>    !!    G. Roman-Perez and J. M. Soler, PRL 103, 096101 (2009)
>
>    !! henceforth referred to as SOLER. That method is a new implementation
>    !! of the method found in:
>    !!
>    !!    M. Dion, H. Rydberg, E. Schroeder, D. C. Langreth, and
>    !!    B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004).
>    !!
>    !! henceforth referred to as DION. Further information about the
>    !! functional and its corresponding potential can be found in:
>    !!
>    !!    T. Thonhauser, V.R. Cooper, S. Li, A. Puzder, P. Hyldgaard,
>    !!    and D.C. Langreth, Phys. Rev. B 76, 125112 (2007).
>    !!
>    !! A review article that shows many of the applications vdW-DF has been
>    !! applied to so far can be found at:
>    !!
>    !!    D. C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009).
>
> If you want to try JuNoLo, it interfaces with Quantum ESPRESSO and can be found here:
> http://www.fz-juelich.de/iff/src/th1/JuNoLo/
>
> As this is CVS code, you might want to do a bit of testing until you feel comfortable that there aren't any issues with this part or one of the other parts the developers have changed or added.
>
> Hope that helps.
>
> Mike Sullivan
> Institute of High Performance Computing, Singapore
> michael at ihpc.a-star.edu.sg
> http://www.sullivan.sg/
> http://www.ihpc.a-star.edu.sg/
>
> From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of WANG Wei
> Sent: Thursday, January 13, 2011 9:47 PM
> To: PWSCF Forum
> Subject: Re: [Pw_forum] van der Waals density functional
>
> Dear Giuseppe Mattioli,
>
> Thank you for your reply. I mean that the vdW is calculated from first principles [vdW-DF  M. Dion et al., PRL 92, 246401 (2004)]. It will seem to be  implemented in QE 4.3 and no example yet. Thank you!
>
> see QE/Module/funct.f90
>    ! Special cases (dft_shortname):
>
>    !              "vdw-df"= "sla+pw+rpb+vdw"    = vdW-DF
>    !              "bp"    = "b88+p86"           = Becke-Perdew grad.corr.
>    !              "pw91"  = "pw +ggx+ggc"       = PW91 (aka GGA)
>    !              "blyp"  = "sla+b88+lyp+blyp"  = BLYP
>    !              "pbe"   = "sla+pw+pbx+pbc"    = PBE
>    !              "revpbe"="sla+pw+rpb+pbc"     = revPBE (Zhang-Yang)
>    !              "pbesol"="sla+pw+psx+psc"     = PBEsol
>    !              "hcth"  = "nox+noc+hcth+hcth" = HCTH/120
>    !              "olyp"  = "nox+lyp+optx+blyp" = OLYP
>    !              "tpss"  = "sla+pw+meta+meta"  = TPSS Meta-GGA
>    !              "wc"    = "sla+pw+wcx+pbc"    = Wu-Cohen
>    !              "pbe0"  = "pb0x+pw+pb0x+pbc"  = PBE0
>    !              "hse"   = "nox+pw+hse+pbc"    = Heyd-Scuseria-Ernzerhof HSE 06
>    !              "b3lyp" = "b3lp+vwn+b3lp+b3lp"= B3LYP
>    !
>    ! References:
>    !              vdW-DF  M. Dion et al., PRL 92, 246401 (2004)
>
> Best,
> WANG
>
>
> IHPC Values  ::  Impact   ::   Honesty   ::   Performance   ::   Co-operation
> This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you.
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-- 
Jos? C. Conesa
Instituto de Cat?lisis y Petroleoqu?mica, CSIC
Marie Curie 2, Cantoblanco
28049 Madrid, Spain
Tel. +34-915854766


From sabatini at sissa.it  Thu Jan 13 19:21:16 2011
From: sabatini at sissa.it (Riccardo Sabatini)
Date: Thu, 13 Jan 2011 19:21:16 +0100
Subject: [Pw_forum] van der Waals density functional
In-Reply-To: <4D2F3AE6.7030505@icp.csic.es>
References: <AANLkTinvfUzX=y3=h5HkvF1WWqj9jq2+m6ZNpLTVac9r@mail.gmail.com>	<201101131131.59645.giuseppe.mattioli@mlib.ism.cnr.it>	<AANLkTinffAgN828x2-Vst_zo4EhF28HhXqsXV9vvuf1+@mail.gmail.com>	<AANLkTinpY7YzUAGxg163N5-tuZUBSKgmEx52Uo=sTLOt@mail.gmail.com>	<235887FC8686C543B24F9DF2A01CBE0403169D1F@S3-EXCHMB03.shared-svc.local>
	<4D2F3AE6.7030505@icp.csic.es>
Message-ID: <4D2F429C.20303@sissa.it>

Hello,

     the vdw-DF is now implemented, thanks to Prof. de Gironcoli and 
Prof. Thonhauser, Brian Kolb and some work I did. The version now in the 
CVS can calculate the stress, and then yes, cell optimization are 
possible (and very soon gamma-calculation as well).

     Regarding the examples, we already have some examples running and 
ready to be uploaded to the CVS, I believe at the end of this week 
you'll find everything on the server. In the examples there will to a 
small guide too, to introduce how to use this kind of functionals. Last 
point, the vdw-DF2 it's on the way as well, thanks again to Prof. 
Thonhauser and Brian Kolb.

     Riccardo


On 1/13/11 6:48 PM, Jose C. Conesa wrote:
> Hi,
> Is this CVS version able to optimize both atomic positions and unit
> cell? The one I used recenly (J. Phys. Chem. C 114 (2010) 22718) only
> could relax the atomic positions. Another issue is, whether the newer
> 2009 version of the method (called typically vdW-DF2) is being
> implemented as well.
> All the best,
> JCC
>

-- 
Riccardo Sabatini | PhD Student in Consended Matter
Scuola Internazionale di Studi Avanzati (SISSA)
Via Bonomea 256 | 34100 Trieste | sabatini at sissa.it
T: +39 040 3787 492  | M: +39 348 335 3381


From pc229 at kent.ac.uk  Thu Jan 13 19:47:54 2011
From: pc229 at kent.ac.uk (pieremanuele canepa)
Date: Thu, 13 Jan 2011 18:47:54 +0000
Subject: [Pw_forum] atomic displacement when calculating phonon freq
Message-ID: <AANLkTikccP0=1E3O+We2zouRkgx+H_rfm+nauLRxqt-f@mail.gmail.com>

Dear all,

I wonder if the ph.x code prints out the atomic displacements due to the
vibrational mode.
For instance I cannot find any of these in  the example_02 folder. Any hint?

Best regard, Piero

-- 
*Please consider the environment before printing this e-mail.*
**
Pieremanuele Canepa
Room 104
Functional Material Group
School of Physical Sciences, Ingram Building,
University of Kent, Canterbury, Kent,
CT2 7NH
United Kingdom

e-mail: pc229 at kent.ac.uk
mobile: +44 (0) 7772-9756456
-----------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110113/a331a017/attachment.htm 

From lorenzo.paulatto at impmc.upmc.fr  Thu Jan 13 21:30:20 2011
From: lorenzo.paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Thu, 13 Jan 2011 21:30:20 +0100
Subject: [Pw_forum] atomic displacement when calculating phonon freq
In-Reply-To: <AANLkTikccP0=1E3O+We2zouRkgx+H_rfm+nauLRxqt-f@mail.gmail.com>
References: <AANLkTikccP0=1E3O+We2zouRkgx+H_rfm+nauLRxqt-f@mail.gmail.com>
Message-ID: <op.vo9kksy75jfbqb@paulax>

In data 13 gennaio 2011 alle ore 19:47:54, pieremanuele canepa  
<pc229 at kent.ac.uk> ha scritto:
> I wonder if the ph.x code prints out the atomic displacements due to the
> vibrational mode.

It does: they are printed at the end of the fildyn file. After the  
frequency of the mode you find the displacements for each atom, on a line  
each (they are six numbers because they are in principle complex). Keep in  
mind that if 2 modes are degenerate the code's choice of eigenvector is  
not necessarily the most human-friendly one.

best regards



-- 
Lorenzo Paulatto
post-doc @ IMPMC/UPMC - Universit? Paris 6
phone: +33 (0)1 44 27 74 89
www:   http://www-int.impmc.upmc.fr/~paulatto/

previously (take note of the change!):
phd student @ SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www:   http://people.sissa.it/~paulatto/

From prasenjit.jnc at gmail.com  Thu Jan 13 21:51:49 2011
From: prasenjit.jnc at gmail.com (Prasenjit Ghosh)
Date: Thu, 13 Jan 2011 21:51:49 +0100
Subject: [Pw_forum] atomic displacement when calculating phonon freq
In-Reply-To: <op.vo9kksy75jfbqb@paulax>
References: <AANLkTikccP0=1E3O+We2zouRkgx+H_rfm+nauLRxqt-f@mail.gmail.com>
	<op.vo9kksy75jfbqb@paulax>
Message-ID: <AANLkTikrZ1xn_0ZV5nXhbgeNYuc2Fxcu+r3P2_cKQP+M@mail.gmail.com>

Dear Lorenzo,
> Keep in
> mind that if 2 modes are degenerate the code's choice of eigenvector is
> not necessarily the most human-friendly one.
>

What do you mean by that?

Prasenjit


-- 
PRASENJIT GHOSH,
Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790

From nakhmanson at anl.gov  Thu Jan 13 22:00:38 2011
From: nakhmanson at anl.gov (Serge Nakhmanson)
Date: Thu, 13 Jan 2011 15:00:38 -0600
Subject: [Pw_forum] atomic displacement when calculating phonon freq
In-Reply-To: <AANLkTikrZ1xn_0ZV5nXhbgeNYuc2Fxcu+r3P2_cKQP+M@mail.gmail.com>
References: <AANLkTikccP0=1E3O+We2zouRkgx+H_rfm+nauLRxqt-f@mail.gmail.com>	<op.vo9kksy75jfbqb@paulax>
	<AANLkTikrZ1xn_0ZV5nXhbgeNYuc2Fxcu+r3P2_cKQP+M@mail.gmail.com>
Message-ID: <4D2F67F6.9090800@anl.gov>

It means that for doubly and triply degenerate modes any orthogonal
combination of eigenvectors will do. If you want them to be aligned
with particular directions, it falls on you to do the job.

S.

Prasenjit Ghosh wrote:
> Dear Lorenzo,
>> Keep in
>> mind that if 2 modes are degenerate the code's choice of eigenvector is
>> not necessarily the most human-friendly one.
>>
> 
> What do you mean by that?
> 
> Prasenjit
> 
> 


-- 
*********************************************************
  Serge M. Nakhmanson               phone: (630) 252-5205
  Assistant Scientist                 fax: (630) 252-4798
  MSD-212, Rm. C-224
  Argonne National Laboratory
  9700 S. Cass Ave.
  Argonne, IL 60439
*********************************************************

From wonvein at gmail.com  Fri Jan 14 01:51:53 2011
From: wonvein at gmail.com (WANG Wei)
Date: Fri, 14 Jan 2011 09:51:53 +0900
Subject: [Pw_forum] van der Waals density functional
In-Reply-To: <235887FC8686C543B24F9DF2A01CBE0403169D1F@S3-EXCHMB03.shared-svc.local>
References: <AANLkTinvfUzX=y3=h5HkvF1WWqj9jq2+m6ZNpLTVac9r@mail.gmail.com>
	<201101131131.59645.giuseppe.mattioli@mlib.ism.cnr.it>
	<AANLkTinffAgN828x2-Vst_zo4EhF28HhXqsXV9vvuf1+@mail.gmail.com>
	<AANLkTinpY7YzUAGxg163N5-tuZUBSKgmEx52Uo=sTLOt@mail.gmail.com>
	<235887FC8686C543B24F9DF2A01CBE0403169D1F@S3-EXCHMB03.shared-svc.local>
Message-ID: <AANLkTinW7H4Fizwc0ENL=aJ_a7m1wjx6iv_RkiK+UeT5@mail.gmail.com>

Dear Michael,

I also use JuNoLo code. Yes, It can not perform optimized geometry
calculations. So I wonder to try QE CVS. Thanks everyone. I  wait for  the
exmaples of vdW-DF eagerly.

Best Regards,
Vei


On 13 January 2011 23:14, Michael Sullivan <Michael at ihpc.a-star.edu.sg>wrote:

> Dear all,
>
> It's in the CVS thanks especially to Stefano de Gironcoli and Timo
> Thonhauser. From what I've gathered, you're suppose to use RPBE
> pseudopotentials and override the functional using this: input_dft='vdw-df'
> in &SYSTEM. You'll also need a generate a vdw-df kernel using
> generate_vdW_kernel_table.x which is found in $espresso/PW
>
> It seems to work ok for me in my optimizations, which JuNoLo can't do but I
> still haven't had a chance to do all the testing to ensure I don't have any
> problems.
>
> It seems they're using the method of Soler so you should probably have a
> look at their paper as well.
>
> From $espresso/PW/xc_vdW_DF.f90:
> This module calculates the non-local correlation contribution to the energy
>  !! and potential. This method is based on the method of Guillermo
> Roman-Perez
>  !! and Jose M. Soler described in:
>  !!
>  !!    G. Roman-Perez and J. M. Soler, PRL 103, 096101 (2009)
>
>  !! henceforth referred to as SOLER. That method is a new implementation
>  !! of the method found in:
>  !!
>  !!    M. Dion, H. Rydberg, E. Schroeder, D. C. Langreth, and
>  !!    B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004).
>  !!
>  !! henceforth referred to as DION. Further information about the
>  !! functional and its corresponding potential can be found in:
>  !!
>  !!    T. Thonhauser, V.R. Cooper, S. Li, A. Puzder, P. Hyldgaard,
>  !!    and D.C. Langreth, Phys. Rev. B 76, 125112 (2007).
>  !!
>  !! A review article that shows many of the applications vdW-DF has been
>  !! applied to so far can be found at:
>  !!
>  !!    D. C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009).
>
> If you want to try JuNoLo, it interfaces with Quantum ESPRESSO and can be
> found here:
> http://www.fz-juelich.de/iff/src/th1/JuNoLo/
>
> As this is CVS code, you might want to do a bit of testing until you feel
> comfortable that there aren't any issues with this part or one of the other
> parts the developers have changed or added.
>
> Hope that helps.
>
> Mike Sullivan
> Institute of High Performance Computing, Singapore
> michael at ihpc.a-star.edu.sg
> http://www.sullivan.sg/
> http://www.ihpc.a-star.edu.sg/
>
> From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
> Behalf Of WANG Wei
> Sent: Thursday, January 13, 2011 9:47 PM
> To: PWSCF Forum
> Subject: Re: [Pw_forum] van der Waals density functional
>
> Dear Giuseppe Mattioli,
>
> Thank you for your reply. I mean that the vdW is calculated from first
> principles [vdW-DF  M. Dion et al., PRL 92, 246401 (2004)]. It will seem to
> be  implemented in QE 4.3 and no example yet. Thank you!
>
> see QE/Module/funct.f90
>  ! Special cases (dft_shortname):
>
>  !              "vdw-df"= "sla+pw+rpb+vdw"    = vdW-DF
>  !              "bp"    = "b88+p86"           = Becke-Perdew grad.corr.
>  !              "pw91"  = "pw +ggx+ggc"       = PW91 (aka GGA)
>  !              "blyp"  = "sla+b88+lyp+blyp"  = BLYP
>  !              "pbe"   = "sla+pw+pbx+pbc"    = PBE
>  !              "revpbe"="sla+pw+rpb+pbc"     = revPBE (Zhang-Yang)
>  !              "pbesol"="sla+pw+psx+psc"     = PBEsol
>  !              "hcth"  = "nox+noc+hcth+hcth" = HCTH/120
>  !              "olyp"  = "nox+lyp+optx+blyp" = OLYP
>  !              "tpss"  = "sla+pw+meta+meta"  = TPSS Meta-GGA
>  !              "wc"    = "sla+pw+wcx+pbc"    = Wu-Cohen
>  !              "pbe0"  = "pb0x+pw+pb0x+pbc"  = PBE0
>  !              "hse"   = "nox+pw+hse+pbc"    = Heyd-Scuseria-Ernzerhof HSE
> 06
>  !              "b3lyp" = "b3lp+vwn+b3lp+b3lp"= B3LYP
>  !
>  ! References:
>  !              vdW-DF  M. Dion et al., PRL 92, 246401 (2004)
>
> Best,
> WANG
>
>
> IHPC Values  ::  Impact   ::   Honesty   ::   Performance   ::
> Co-operation
> This email is confidential and may be privileged. If you are not the
> intended recipient, please delete it and notify us immediately. Please do
> not copy or use it for any purpose, or disclose its contents to any other
> person. Thank you.
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110114/22a2a965/attachment.htm 

From persakthi at gmail.com  Fri Jan 14 06:18:54 2011
From: persakthi at gmail.com (sakthi kumaran)
Date: Fri, 14 Jan 2011 10:48:54 +0530
Subject: [Pw_forum] limit on atom count to compute total energy
Message-ID: <AANLkTimrh+9TM8sh3bV3e1y2PHLA0hL9rCPWXWKSSFaV@mail.gmail.com>

Dear all
       I want to calculate the total energy of a double walled nanotube
system with some changes.The count on the atom comes around 3000.Is it
possible to do such a large value of atom count for free energy calculation
in quantum espresso I want to to know the potential energy minima between
the separated nanotubes(the distance between the nanotube is varied to
compute the minima).I cannot comprimise on my atom count.Is it possible to
do such a thing.


Thank you


Kind regards,
Sakthi
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110114/483cdffe/attachment.htm 

From Michael at ihpc.a-star.edu.sg  Fri Jan 14 06:25:38 2011
From: Michael at ihpc.a-star.edu.sg (Michael Sullivan)
Date: Fri, 14 Jan 2011 13:25:38 +0800
Subject: [Pw_forum] limit on atom count to compute total energy
In-Reply-To: <AANLkTimrh+9TM8sh3bV3e1y2PHLA0hL9rCPWXWKSSFaV@mail.gmail.com>
References: <AANLkTimrh+9TM8sh3bV3e1y2PHLA0hL9rCPWXWKSSFaV@mail.gmail.com>
Message-ID: <235887FC8686C543B24F9DF2A01CBE0403169D67@S3-EXCHMB03.shared-svc.local>

Sakthi:

I think you will need a VERY GOOD supercomputer to do this. 300 atoms is quite a challenge so I can't image trying 3000 atoms.

If you really need to study a system with this size, it seems like a forcefield molecular dynamics approach would be the best.

Mike Sullivan
Institute of High Performance Computing, Singapore
michael at ihpc.a-star.edu.sg
http://www.sullivan.sg/

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of sakthi kumaran
Sent: Friday, January 14, 2011 1:19 PM
To: pw_forum at pwscf.org
Subject: [Pw_forum] limit on atom count to compute total energy

Dear all
       I want to calculate the total energy of a double walled nanotube system with some changes.The count on the atom comes around 3000.Is it possible to do such a large value of atom count for free energy calculation in quantum espresso I want to to know the potential energy minima between the separated nanotubes(the distance between the nanotube is varied to compute the minima).I cannot comprimise on my atom count.Is it possible to do such a thing.


Thank you


Kind regards,
Sakthi

IHPC Values  ::  Impact   ::   Honesty   ::   Performance   ::   Co-operation
This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you.

From persakthi at gmail.com  Fri Jan 14 07:22:36 2011
From: persakthi at gmail.com (sakthi kumaran)
Date: Fri, 14 Jan 2011 11:52:36 +0530
Subject: [Pw_forum] limit on atom count to compute total energy
In-Reply-To: <235887FC8686C543B24F9DF2A01CBE0403169D67@S3-EXCHMB03.shared-svc.local>
References: <AANLkTimrh+9TM8sh3bV3e1y2PHLA0hL9rCPWXWKSSFaV@mail.gmail.com>
	<235887FC8686C543B24F9DF2A01CBE0403169D67@S3-EXCHMB03.shared-svc.local>
Message-ID: <AANLkTimY+=0eX8j26hMP4nemjOiH6UNQTLGW5iG8YZpb@mail.gmail.com>

Dear all
      Is there any open source molecular dynamics tool to get to know the
energy of the 3000 atom count.Any open source molecular dynamics tool
suggestions are favourable


Thank you,

Kind regards,
Sakthi
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110114/6158d4c8/attachment.htm 

From hqzhou at nju.edu.cn  Fri Jan 14 09:15:24 2011
From: hqzhou at nju.edu.cn (Huiqun Zhou)
Date: Fri, 14 Jan 2011 16:15:24 +0800
Subject: [Pw_forum] limit on atom count to compute total energy
References: <AANLkTimrh+9TM8sh3bV3e1y2PHLA0hL9rCPWXWKSSFaV@mail.gmail.com><235887FC8686C543B24F9DF2A01CBE0403169D67@S3-EXCHMB03.shared-svc.local>
	<AANLkTimY+=0eX8j26hMP4nemjOiH6UNQTLGW5iG8YZpb@mail.gmail.com>
Message-ID: <73C956EB942145F2B5364D226D893BE0@solarflare>

LAMMPS, DL_POLY, ..., just name a few of them.


zhou huiqun
@earth sciences, nanjing university, china

  ----- Original Message ----- 
  From: sakthi kumaran 
  To: PWSCF Forum 
  Sent: Friday, January 14, 2011 2:22 PM
  Subject: Re: [Pw_forum] limit on atom count to compute total energy




  Dear all
        Is there any open source molecular dynamics tool to get to know the energy of the 3000 atom count.Any open source molecular dynamics tool 
  suggestions are favourable


  Thank you,

  Kind regards,
  Sakthi




------------------------------------------------------------------------------


  _______________________________________________
  Pw_forum mailing list
  Pw_forum at pwscf.org
  http://www.democritos.it/mailman/listinfo/pw_forum
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110114/91774f31/attachment-0001.htm 

From lapenna.giovanni at gmail.com  Fri Jan 14 14:07:31 2011
From: lapenna.giovanni at gmail.com (Giovanni La Penna)
Date: Fri, 14 Jan 2011 14:07:31 +0100
Subject: [Pw_forum] limit on atom count to compute total energy
In-Reply-To: <AANLkTimY+=0eX8j26hMP4nemjOiH6UNQTLGW5iG8YZpb@mail.gmail.com>
References: <AANLkTimrh+9TM8sh3bV3e1y2PHLA0hL9rCPWXWKSSFaV@mail.gmail.com>
	<235887FC8686C543B24F9DF2A01CBE0403169D67@S3-EXCHMB03.shared-svc.local>
	<AANLkTimY+=0eX8j26hMP4nemjOiH6UNQTLGW5iG8YZpb@mail.gmail.com>
Message-ID: <AANLkTinXxRetiuw0Rs+KQM07mSF5+UMtyCagpeiTVBXt@mail.gmail.com>

It may be useful, for this system, exploiting:

www.dftb-plus.info

It is not open-source, but it is distributed for testing.
It allows relaxation and BO-MD for large systems with and without
PBC, with a tight-binding hamiltonian.

  Giovanni La Penna - Cnr of Italy, Iccom (Firenze)

From Matthieu.Verstraete at ulg.ac.be  Fri Jan 14 18:18:27 2011
From: Matthieu.Verstraete at ulg.ac.be (matthieu verstraete)
Date: Fri, 14 Jan 2011 18:18:27 +0100
Subject: [Pw_forum] anharmonic linewidths after d3 run
Message-ID: <AANLkTi=t7iyrnq5mqeoOMQ41Pa0vWcgL2hbXtgyxAjkd@mail.gmail.com>

Hello everyone,

I have finally finished my d3 runs - does anyone have a script or
executable which will take the anh and dyn files and output the phonon
lifetimes limited by phonon-phonon scattering? This was certainly done
by DeBernardi and company to publish their papers, but I have not
found anything in either the source or documentation of espresso...

Thanks!

Matthieu

-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Prof. Matthieu Verstraete

Universite de Li?ge
Institut de Physique, Bat. B5, 3/7
All?e du 6 aout, 17
B- 4000 Sart Tilman, Li?ge
Belgium

Associate member European Theoretical Spectroscopy Facility (ETSF
http://www.etsf.eu)

Phone : +32 4 366 90 17
Fax?? : +32 4 366 36 29

Mail : matthieu.verstraete at ulg.ac.be
? ? ? ? ? matthieu.jean.verstraete at gmail.com

From nicolasbock at gmail.com  Fri Jan 14 19:30:28 2011
From: nicolasbock at gmail.com (Nicolas Bock)
Date: Fri, 14 Jan 2011 11:30:28 -0700
Subject: [Pw_forum] limit on atom count to compute total energy
In-Reply-To: <AANLkTimrh+9TM8sh3bV3e1y2PHLA0hL9rCPWXWKSSFaV@mail.gmail.com>
References: <AANLkTimrh+9TM8sh3bV3e1y2PHLA0hL9rCPWXWKSSFaV@mail.gmail.com>
Message-ID: <AANLkTi=jX52Zrnf2wwL-xTcYQigxRqQfQ_J0uZaPpcQt@mail.gmail.com>

Sakthi,

There are several linear scaling electronic structure codes that can
calculate the total energy for this size system. Take a look at

FreeON (http://freeon.org/)

or

ErgoSCF (http://www.ergoscf.org/)

for example.

nick


On Thu, Jan 13, 2011 at 22:18, sakthi kumaran <persakthi at gmail.com> wrote:
> Dear all
> ?????? I want to calculate the total energy of a double walled nanotube
> system with some changes.The count on the atom comes around 3000.Is it
> possible to do such a large value of atom count for free energy?calculation
> in quantum espresso I want to to know the potential energy minima between
> the separated nanotubes(the distance between the nanotube is varied to
> compute the minima).I cannot comprimise on my atom count.Is it possible to
> do such a thing.
>
>
> Thank you
>
>
> Kind regards,
> Sakthi
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>

From eyvaz_isaev at yahoo.com  Fri Jan 14 22:37:41 2011
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Fri, 14 Jan 2011 13:37:41 -0800 (PST)
Subject: [Pw_forum] anti-ferromagnetic calculations
In-Reply-To: <AANLkTik4Wmz_pp9dARgxmcjLCiXF-LOkvxxopSyDj92q@mail.gmail.com>
References: <605873.16433.qm@web26105.mail.ukl.yahoo.com>
	<AANLkTik4Wmz_pp9dARgxmcjLCiXF-LOkvxxopSyDj92q@mail.gmail.com>
Message-ID: <312077.93754.qm@web65702.mail.ac4.yahoo.com>

Hi,

> I did the calculation with ibrav = 1 and 8 atoms

In order to reduce atoms number involved in AFM calculations for B1 type 
structure (FeO, NiO) you can use basis vectors and atomic positions from 
run_example  file  from example25

Bests,
Eyvaz.
-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com




________________________________
From: mohnish pandey <mohnish.iitk at gmail.com>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Thu, January 13, 2011 2:11:29 PM
Subject: Re: [Pw_forum] anti-ferromagnetic calculations

Dear Padmaja!
                            As I am using the latest version of QE(i.e 4.2) the 
'nelup' and "neldw" variables are no longer there anymore. For magnetic 
calculations starting with some initial magnetization i.e. 
starting_magnetization(i). In my experience with AF calculations you should have 
even number of atoms in the unitcell( unless the system is frustrated or 
something like that). I did the calculation for NiO which have rocksalt 
structure so there will be 2 atoms in the unit cell with ibrav = 2. But with 
this I was not able to hit the ground state because there was only one Ni. So 
the number mag/unitcell was not zero. But when I did the calculation with ibrav 
= 1 and 8 atoms the total magnetization~0 and I am able to reach the ground 
state. And as also Shrubha pointed out that you must do Lowdin analysis to see 
the magnetization and check the up and down spins. 
I hope it helps.


On Thu, Jan 13, 2011 at 11:25 AM, Padmaja Patnaik <padmaja_patnaik at yahoo.co.uk> 
wrote:

Dear All
>
>For an anti-ferromagnetic calculation to run in QE which of the following way is 
>more correct.
>1. specify different values of starting magnetization for different atoms in the 
>compound. I mean one positive and one negative value.
>
>2. specifying the nelup and neldown.
>
>Thanks and regards
>Padmaja Patnaik
>Research Scholar
>Dept of Physics
>IIT Bombay
>Mumbai, India 
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
-----------------------------------------------------------------



      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110114/1d63af9c/attachment.htm 

From ls538 at cornell.edu  Sat Jan 15 01:20:18 2011
From: ls538 at cornell.edu (Andrea Salguero)
Date: Fri, 14 Jan 2011 19:20:18 -0500
Subject: [Pw_forum] missing imaginary frequencies
Message-ID: <C7E4C539C6BC3043905FB7667E7900472552A7A842@MBXC.exchange.cornell.edu>

Dear Pwscf community:

I have calculated the phonon frequencies of a metallic system along different high symmetry points in the BZ and also the phonon dispersion of it. I see two instabilities at z-point in the dispersion plot but I obtain no imaginary/negative frequencies when I calculate only for that point. I used the same parameters in the input files for both calculations and I followed the procedure from the examples directory of PWSCF(example02) for the calculation of the frequencies at Z point:
1) a scf calculation
2) then the calculation of the dynamical matrix at z-point (0,0,0.5), my input file:

&inputph
  tr2_ph=1.0d-14,
  amass(1)=183.84d0,
  amass(2)=15.9994d0,
  prefix='case',
  outdir = '',
  fildyn='case.dynZ',
 /
 0.0 0.0 0.5

what am I doing wrong or what am I missing?

Any help would be appreciated,

Best Regards
Andrea


********************************************************
Andrea Salguero
School of Applied and Engineering Physics
Cornell University, Ithaca NY
********************************************************

From eyvaz_isaev at yahoo.com  Sat Jan 15 13:33:56 2011
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sat, 15 Jan 2011 04:33:56 -0800 (PST)
Subject: [Pw_forum] missing imaginary frequencies
In-Reply-To: <C7E4C539C6BC3043905FB7667E7900472552A7A842@MBXC.exchange.cornell.edu>
References: <C7E4C539C6BC3043905FB7667E7900472552A7A842@MBXC.exchange.cornell.edu>
Message-ID: <97563.55449.qm@web65703.mail.ac4.yahoo.com>

Dear Andrea,

Have you tried using more q-points? Can you send me the picture to have a look 
at?

Bests,
Eyvaz.
-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com



----- Original Message ----
From: Andrea Salguero <ls538 at cornell.edu>
To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
Sent: Sat, January 15, 2011 1:20:18 AM
Subject: [Pw_forum] missing imaginary frequencies

Dear Pwscf community:

I have calculated the phonon frequencies of a metallic system along different 
high symmetry points in the BZ and also the phonon dispersion of it. I see two 
instabilities at z-point in the dispersion plot but I obtain no 
imaginary/negative frequencies when I calculate only for that point. I used the 
same parameters in the input files for both calculations and I followed the 
procedure from the examples directory of PWSCF(example02) for the calculation of 
the frequencies at Z point:
1) a scf calculation
2) then the calculation of the dynamical matrix at z-point (0,0,0.5), my input 
file:

&inputph
  tr2_ph=1.0d-14,
  amass(1)=183.84d0,
  amass(2)=15.9994d0,
  prefix='case',
  outdir = '',
  fildyn='case.dynZ',
/
0.0 0.0 0.5

what am I doing wrong or what am I missing?

Any help would be appreciated,

Best Regards
Andrea


********************************************************
Andrea Salguero
School of Applied and Engineering Physics
Cornell University, Ithaca NY
********************************************************
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum



      

From spakinform at gmail.com  Sat Jan 15 14:50:34 2011
From: spakinform at gmail.com (soroush pakseresht)
Date: Sat, 15 Jan 2011 22:50:34 +0900
Subject: [Pw_forum] How to calculate magnetization density when SOC is on
Message-ID: <AANLkTim5m15iZtmmFPeXo1yuDwjSUufoW8QsRTjPQe9Z@mail.gmail.com>

Hi everybody,

Can anybody tell me how I can calculate the magnetization M=M(Mx,My,Mz) for
a system with spin-orbit coupling. I'd like to know the total value of Mx,
My, Mz for each band at a given kpoint.

Thanks

-- 
Soroush Pakseresht
Advanced Science Institute (RIKEN)
Saitama-Japan
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110115/70c0252b/attachment.htm 

From mirnezhad.mm at gmail.com  Sat Jan 15 20:11:48 2011
From: mirnezhad.mm at gmail.com (Mahdi Mirnezhad)
Date: Sat, 15 Jan 2011 11:11:48 -0800
Subject: [Pw_forum] van der waals
Message-ID: <AANLkTikF_2DtGq5h3NsX5Auhj_zw=jFNfzhSLJsM22MA@mail.gmail.com>

Dear,all
How can I calculate van der waals  interaction between to layer in nanotube ?
or
related between van der waals and energy?
thanks for your attention
mahdi mirnezhad,iran,guilan

From pikeepriya at gmail.com  Sat Jan 15 20:55:18 2011
From: pikeepriya at gmail.com (pikee priya)
Date: Sun, 16 Jan 2011 01:25:18 +0530
Subject: [Pw_forum] elastic constant calculations
Message-ID: <AANLkTi=U+FNS3b-mZ2X89H2hCchF81B++F2cpSBVVH0q@mail.gmail.com>

Hi ,

Can you help me with the strain range to be considered for fitting in
polynomial curves for finding the bulk modulus and elastic constans(c11, c12
and c44) for cubic metals.

Regards,
Pikee.
IISc, Bangalore.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110116/53d3be60/attachment.htm 

From nkxirainbow at gmail.com  Sun Jan 16 02:27:35 2011
From: nkxirainbow at gmail.com (xirainbow)
Date: Sun, 16 Jan 2011 09:27:35 +0800
Subject: [Pw_forum] elastic constant calculations
In-Reply-To: <AANLkTi=U+FNS3b-mZ2X89H2hCchF81B++F2cpSBVVH0q@mail.gmail.com>
References: <AANLkTi=U+FNS3b-mZ2X89H2hCchF81B++F2cpSBVVH0q@mail.gmail.com>
Message-ID: <AANLkTimCLLBYk3j3=jE4H+cm_nNz9x0ThTLz0AtKb7CZ@mail.gmail.com>

Dear Pikee:
I think volume change -5~5% or -10~10% can give reasonable result.

On Sun, Jan 16, 2011 at 3:55 AM, pikee priya <pikeepriya at gmail.com> wrote:

> Hi ,
>
> Can you help me with the strain range to be considered for fitting in
> polynomial curves for finding the bulk modulus and elastic constans(c11, c12
> and c44) for cubic metals.
>
> Regards,
> Pikee.
> IISc, Bangalore.
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
____________________________________
Hui Wang
School of physics, Fudan University, Shanghai, China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110116/eeea34c4/attachment.htm 

From masoudnahali at gmail.com  Sun Jan 16 11:18:44 2011
From: masoudnahali at gmail.com (Masoud Nahali)
Date: Sun, 16 Jan 2011 13:48:44 +0330
Subject: [Pw_forum] van der waals
Message-ID: <AANLkTim8BgGCbPFqvrqykCWbYSgEia2b6EVRnHbmobUW@mail.gmail.com>

Dear Mahdi

Try "london=.true." in your input file and then check your result carefully
to find the changes compared to the input file which does not have the
"london=.true.'.



 Best Wishes

 Masoud
--------------
Masoud Nahali, Sharif University of Technology



 Mahdi Mirnezhad wrote:
>
> Dear,all
> How can I calculate van der waals  interaction between to layer in nanotube
> ?
> or
> related between van der waals and energy?
> thanks for your attention
> mahdi mirnezhad,iran,guilan
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110116/e8e0e5da/attachment.htm 

From nkxirainbow at gmail.com  Mon Jan 17 05:23:02 2011
From: nkxirainbow at gmail.com (xirainbow)
Date: Mon, 17 Jan 2011 12:23:02 +0800
Subject: [Pw_forum] =?windows-1252?q?=93Effective_charge=22_of_antiferroma?=
	=?windows-1252?q?gnetic_state?=
In-Reply-To: <AANLkTin8oZk9MpwA7DYuo95Ng4PZ6_iAm=xzLqO4ZQA6@mail.gmail.com>
References: <AANLkTin8oZk9MpwA7DYuo95Ng4PZ6_iAm=xzLqO4ZQA6@mail.gmail.com>
Message-ID: <AANLkTin1vcFGt1Ao97Q96D1-hPxLVHTSDb=aJjUP9V23@mail.gmail.com>

Dear all:
I met a problem with *"effective charge" of antiferromagnetic state* in
espresso-4.2.1.
I have antiferromagnetic CaMnO3 with FCC(10 atoms in primitive unit cell),
and these two Mn atoms are *the same except antiparallel spin.*
The calculated effective charge of Mn1 is *14.1*, but Mn2 is only *2.1*. But
Mn1=M2=(14.1+2.1)/2 is what I expected.
*Should I set nosym, nosym_evc, noinv = .TRUE. for antiferromagnetic state
in effective charge and phonon calculation?*
*Thanks in advance:)*


The below is scf.in  , ph.in file and information of "effective charge" in
ph.out
I also  attach the scf.in, ph.in and ph.out as accessaries.

scf.in
&CONTROL
calculation   = 'scf'
title         = 'G-10-scf'
verbosity     = 'high'
restart_mode  = 'from_scratch'
wf_collect    = .FALSE.
tstress       = .TRUE.
tprnfor       = .TRUE.
prefix        = 'G-10-scf'
etot_conv_thr = 1.0e-4
forc_conv_thr = 1.0e-3
disk_io       = 'low'
pseudo_dir    = '/home/hwang/espresso-4.2.1/pseudo'
/
&SYSTEM
ibrav         = 2
celldm        = 14.20419765 !bohr
nat           = 10
ntyp          = 4
nbnd          = 50
ecutwfc       = 50
ecutrho       = 400
nosym         = .FALSE.
occupations   = 'smearing'
smearing      = 'gauss'
degauss       = 0.0002
nspin                     = 2
starting_magnetization(1) = 1
starting_magnetization(2) = -1
starting_magnetization(3) = 0
starting_magnetization(4) = 0
/
&ELECTRONS
electron_maxstep  = 100
conv_thr          = 1.0e-7
!conv_thr          = 1.0e-2
mixing_mode       = 'plain'
mixing_beta       = 0.7
mixing_ndim       = 8
diagonalization   = 'david'
diago_david_ndim  = 4
/
ATOMIC_SPECIES
 Mn1 55  Mn.pbe-sp-van.UPF
 Mn2 55  Mn.pbe-sp-van.UPF
 Ca  40  Ca.pbe-nsp-van.UPF
 O  16  O.pbe-rrkjus.UPF
ATOMIC_POSITIONS {crystal}
 Mn1 0.00    0.00    0.00
 Mn2 0.50    0.50    0.50
 Ca  0.25    0.25    0.25
 Ca  0.75    0.75    0.75
 O   0.75    0.25    0.75
 O   0.25    0.75    0.25
 O   0.75    0.75    0.25
 O   0.25    0.25    0.75
 O   0.25    0.75    0.75
 O   0.75    0.25    0.25
K_POINTS {automatic}
   6, 6, 6, 0, 0, 0


ph.in
&INPUTPH
amass(1)    = 55
amass(2)    = 55
amass(3)    = 40
amass(4)    = 16
outdir      = "./"
prefix      = 'G-10-scf' !must be the same with scf
ldisp       = .FALSE.
niter_ph    = 100
tr2_ph      = 1.0e-12
alpha_mix(1)= 0.7
nmix_ph     = 4
iverbosity  = 1
fildyn      = 'matdyn'
zue         = .TRUE.
/
0.0 0.0 0.0


Information of effective charges in ph.out.
Effective charges (d P / du) in cartesian axis
           atom      1   Mn1
      Px  (       14.12223        0.00000        0.00000 )
      Py  (        0.00000       14.12223        0.00000 )
      Pz  (        0.00000        0.00000       14.12223 )
           atom      2   Mn2
      Px  (        2.11544        0.00000        0.00000 )
      Py  (        0.00000        2.11544        0.00000 )
      Pz  (        0.00000        0.00000        2.11544 )
           atom      3   Ca
      Px  (        2.34545        0.00000        0.00000 )
      Py  (        0.00000        2.34545        0.00000 )
      Pz  (        0.00000        0.00000        2.34545 )
           atom      4   Ca
      Px  (        2.34545        0.00000        0.00000 )
      Py  (        0.00000        2.34545        0.00000 )
      Pz  (        0.00000        0.00000        2.34545 )
           atom      5   O
      Px  (       -6.52463        0.00000        0.00000 )
      Py  (        0.00000       -1.87325        0.00000 )
      Pz  (        0.00000        0.00000       -1.87325 )
           atom      6   O
      Px  (       -6.52463        0.00000        0.00000 )
      Py  (        0.00000       -1.87325        0.00000 )
      Pz  (        0.00000        0.00000       -1.87325 )
           atom      7   O
      Px  (       -1.87325        0.00000        0.00000 )
      Py  (        0.00000       -1.87325        0.00000 )
      Pz  (        0.00000        0.00000       -6.52463 )
           atom      8   O
      Px  (       -1.87325        0.00000        0.00000 )
      Py  (        0.00000       -1.87325        0.00000 )
      Pz  (        0.00000        0.00000       -6.52463 )
           atom      9   O
      Px  (       -1.87325        0.00000        0.00000 )
      Py  (        0.00000       -6.52463        0.00000 )
      Pz  (        0.00000        0.00000       -1.87325 )
           atom     10   O
      Px  (       -1.87325        0.00000        0.00000 )
      Py  (        0.00000       -6.52463        0.00000 )
      Pz  (        0.00000        0.00000       -1.87325 )

-- 
____________________________________
Hui Wang
School of physics, Fudan University, Shanghai, China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110117/81702cf4/attachment-0001.htm 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: G-10-scf_1.000.in
Type: application/octet-stream
Size: 1478 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110117/81702cf4/attachment-0003.obj 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: G-10-ph_1.000.in
Type: application/octet-stream
Size: 670 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110117/81702cf4/attachment-0004.obj 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: G-10-ph_1.000.out
Type: application/octet-stream
Size: 112949 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110117/81702cf4/attachment-0005.obj 

From pnyawere at gmail.com  Mon Jan 17 10:07:02 2011
From: pnyawere at gmail.com (Phillip Nyawere)
Date: Mon, 17 Jan 2011 10:07:02 +0100
Subject: [Pw_forum] elastic constant calculations
In-Reply-To: <AANLkTi=U+FNS3b-mZ2X89H2hCchF81B++F2cpSBVVH0q@mail.gmail.com>
References: <AANLkTi=U+FNS3b-mZ2X89H2hCchF81B++F2cpSBVVH0q@mail.gmail.com>
Message-ID: <AANLkTim=42nUaJYhrAc8fP0dTc9=hnkE8rr5bBcVmguY@mail.gmail.com>

you can do between -0.02 to 0.02 at intervals of 0.002.
Best wishes,
Nyawere

On Sat, Jan 15, 2011 at 8:55 PM, pikee priya <pikeepriya at gmail.com> wrote:

> Hi ,
>
> Can you help me with the strain range to be considered for fitting in
> polynomial curves for finding the bulk modulus and elastic constans(c11, c12
> and c44) for cubic metals.
>
> Regards,
> Pikee.
> IISc, Bangalore.
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Phillip W. Otieno Nyawere,
International Center for Theoretical Physics, ICTP,
Strada Costiera, 11 - 34014217,
Leonardo Building,
Office 305,
Trieste,
Italy.
Tel +393382213805 office +39 040 2240 217
pnyawere at gmail.com, potieno at kabarak.ac.ke

God raises the meek from the ground and sits them with Kings.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110117/2d0011b7/attachment.htm 

From sclauzer at sissa.it  Mon Jan 17 11:48:44 2011
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Mon, 17 Jan 2011 11:48:44 +0100
Subject: [Pw_forum] How to calculate magnetization density when SOC is on
In-Reply-To: <AANLkTim5m15iZtmmFPeXo1yuDwjSUufoW8QsRTjPQe9Z@mail.gmail.com>
References: <AANLkTim5m15iZtmmFPeXo1yuDwjSUufoW8QsRTjPQe9Z@mail.gmail.com>
Message-ID: <4D341E8C.50608@sissa.it>

Hi Soroush

On 01/15/2011 02:50 PM, soroush pakseresht wrote:
> Hi everybody,
>
> Can anybody tell me how I can calculate the magnetization 
> M=M(Mx,My,Mz) for a system with spin-orbit coupling.

Usually the three components of the total non-collinear magnetization 
are printed at the end of the calculation, e.g.

      The total energy is the sum of the following terms:

      one-electron contribution =   -90.33299784 Ry
      hartree contribution      =    49.63924278 Ry
      xc contribution           =   -28.28794844 Ry
      ewald contribution        =    -0.25003496 Ry
      smearing contrib. (-TS)   =    -0.00000505 Ry

      total magnetization       =     0.00     0.00     0.11 Bohr mag/cell
      absolute magnetization    =     0.11 Bohr mag/cell



> I'd like to know the total value of Mx, My, Mz for each band at a 
> given kpoint.

What you're asking for is somehow the magnetization carried by the 
individual KS eigenstates. I think that for this you'll have to modify 
the PWscf or PostProc code. For instance you could start from pp.x and 
modify the option plot_num=7 by performing the integral of the resulting 
spin-density over the whole unit cell (should be the sum over the FFT 
components, perhaps multiplied by some normalization factor).
Maybe it's easier to implement this directly in PWscf. At the moment the 
code first computes the total spin-density (which is the sum over bands 
and k-points of the individual KS densities) in sum_band.f90 (search for 
'domag') and then the magnetization by integrating the components of the 
spin-density (see compute_magnetization in PW/electrons.f90). You can 
modify sum_band.f90 by adding a call to a function analogous to 
compute_magnetization but for each single KS state.


HTH

GS

>
> Thanks
>
> -- 
> Soroush Pakseresht
> Advanced Science Institute (RIKEN)
> Saitama-Japan
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>    


-- 

Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110117/3de48c08/attachment.htm 

From dalcorso at sissa.it  Mon Jan 17 11:55:39 2011
From: dalcorso at sissa.it (Andrea Dal Corso)
Date: Mon, 17 Jan 2011 11:55:39 +0100
Subject: [Pw_forum] How to calculate magnetization density when SOC is	on
In-Reply-To: <4D341E8C.50608@sissa.it>
References: <AANLkTim5m15iZtmmFPeXo1yuDwjSUufoW8QsRTjPQe9Z@mail.gmail.com>
	<4D341E8C.50608@sissa.it>
Message-ID: <1295261739.1706.4.camel@ulisse.cm.sissa.it>


On Mon, 2011-01-17 at 11:48 +0100, Gabriele Sclauzero wrote:
> Hi Soroush
> 
> On 01/15/2011 02:50 PM, soroush pakseresht wrote: 
> > Hi everybody, 
> > 
> > 
> > Can anybody tell me how I can calculate the magnetization
> > M=M(Mx,My,Mz) for a system with spin-orbit coupling. 
> 
> Usually the three components of the total non-collinear magnetization
> are printed at the end of the calculation, e.g.
> 
>      The total energy is the sum of the following terms:
> 
>      one-electron contribution =   -90.33299784 Ry
>      hartree contribution      =    49.63924278 Ry
>      xc contribution           =   -28.28794844 Ry
>      ewald contribution        =    -0.25003496 Ry
>      smearing contrib. (-TS)   =    -0.00000505 Ry
> 
>      total magnetization       =     0.00     0.00     0.11 Bohr
> mag/cell
>      absolute magnetization    =     0.11 Bohr mag/cell
> 
> 
> 
> > I'd like to know the total value of Mx, My, Mz for each band at a
> > given kpoint. 
> > 
> 

You can use the program bands.x with the flag lsigma=.true. .
Please check INPUT_BANDS for more info.

HTH

Andrea 


> What you're asking for is somehow the magnetization carried by the
> individual KS eigenstates. I think that for this you'll have to modify
> the PWscf or PostProc code. For instance you could start from pp.x and
> modify the option plot_num=7 by performing the integral of the
> resulting spin-density over the whole unit cell (should be the sum
> over the FFT components, perhaps multiplied by some normalization
> factor).
> Maybe it's easier to implement this directly in PWscf. At the moment
> the code first computes the total spin-density (which is the sum over
> bands and k-points of the individual KS densities) in sum_band.f90
> (search for 'domag') and then the magnetization by integrating the
> components of the spin-density (see compute_magnetization in
> PW/electrons.f90). You can modify sum_band.f90 by adding a call to a
> function analogous to compute_magnetization but for each single KS
> state.
> 
> 
> HTH
> 
> GS
> 
> > 
> > 
> > Thanks
> > 
> > -- 
> > Soroush Pakseresht 
> > Advanced Science Institute (RIKEN)
> > Saitama-Japan
> > 
> > 
> > 
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >   
> 
> 
> -- 
> 
> Gabriele Sclauzero, EPFL SB ITP CSEA
> PH H2 462, Station 3, CH-1015 Lausanne
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it



From spakinform at gmail.com  Mon Jan 17 13:13:59 2011
From: spakinform at gmail.com (soroush pakseresht)
Date: Mon, 17 Jan 2011 21:13:59 +0900
Subject: [Pw_forum] How to calculate magnetization density when SOC is on
In-Reply-To: <1295261739.1706.4.camel@ulisse.cm.sissa.it>
References: <AANLkTim5m15iZtmmFPeXo1yuDwjSUufoW8QsRTjPQe9Z@mail.gmail.com>
	<4D341E8C.50608@sissa.it>
	<1295261739.1706.4.camel@ulisse.cm.sissa.it>
Message-ID: <AANLkTin-b4eYdvxnhZLp6fvvEq3mXqx0TgEjNsfo80tv@mail.gmail.com>

Dear Andrea and Gabriele,

First, let me thank both of you for your valuable comments and feedbacks.
As suggested by Andrea, I used bands.x with lsigma=.true. . It seems to be
working. Now I can see the results for Mx, My and Mz components of
magnetization. However, something seems to be wrong. The magnetization which
I get for the same band but at k and -k are exactly the same. Due to the
strong spin-orbit coupling, I am expecting that the direction of
magnetization at k becomes opposite to that at -k. Is it due to some
symmetry constraints, which I might have not turned off during the SCF and
NSCF calculations? Any idea?

Looking forward for your response,
Saeed

On Mon, Jan 17, 2011 at 7:55 PM, Andrea Dal Corso <dalcorso at sissa.it> wrote:

>
> On Mon, 2011-01-17 at 11:48 +0100, Gabriele Sclauzero wrote:
> > Hi Soroush
> >
> > On 01/15/2011 02:50 PM, soroush pakseresht wrote:
> > > Hi everybody,
> > >
> > >
> > > Can anybody tell me how I can calculate the magnetization
> > > M=M(Mx,My,Mz) for a system with spin-orbit coupling.
> >
> > Usually the three components of the total non-collinear magnetization
> > are printed at the end of the calculation, e.g.
> >
> >      The total energy is the sum of the following terms:
> >
> >      one-electron contribution =   -90.33299784 Ry
> >      hartree contribution      =    49.63924278 Ry
> >      xc contribution           =   -28.28794844 Ry
> >      ewald contribution        =    -0.25003496 Ry
> >      smearing contrib. (-TS)   =    -0.00000505 Ry
> >
> >      total magnetization       =     0.00     0.00     0.11 Bohr
> > mag/cell
> >      absolute magnetization    =     0.11 Bohr mag/cell
> >
> >
> >
> > > I'd like to know the total value of Mx, My, Mz for each band at a
> > > given kpoint.
> > >
> >
>
> You can use the program bands.x with the flag lsigma=.true. .
> Please check INPUT_BANDS for more info.
>
> HTH
>
> Andrea
>
>
> > What you're asking for is somehow the magnetization carried by the
> > individual KS eigenstates. I think that for this you'll have to modify
> > the PWscf or PostProc code. For instance you could start from pp.x and
> > modify the option plot_num=7 by performing the integral of the
> > resulting spin-density over the whole unit cell (should be the sum
> > over the FFT components, perhaps multiplied by some normalization
> > factor).
> > Maybe it's easier to implement this directly in PWscf. At the moment
> > the code first computes the total spin-density (which is the sum over
> > bands and k-points of the individual KS densities) in sum_band.f90
> > (search for 'domag') and then the magnetization by integrating the
> > components of the spin-density (see compute_magnetization in
> > PW/electrons.f90). You can modify sum_band.f90 by adding a call to a
> > function analogous to compute_magnetization but for each single KS
> > state.
> >
> >
> > HTH
> >
> > GS
> >
> > >
> > >
> > > Thanks
> > >
> > > --
> > > Soroush Pakseresht
> > > Advanced Science Institute (RIKEN)
> > > Saitama-Japan
> > >
> > >
> > >
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> > >
> >
> >
> > --
> >
> > Gabriele Sclauzero, EPFL SB ITP CSEA
> > PH H2 462, Station 3, CH-1015 Lausanne
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> --
> Andrea Dal Corso                    Tel. 0039-040-3787428
> SISSA, Via Bonomea 265              Fax. 0039-040-3787249
> I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Soroush Pakseresht
Advanced Science Institute (RIKEN)
Saitama-Japan
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110117/462091fc/attachment.htm 

From dalcorso at sissa.it  Mon Jan 17 14:08:47 2011
From: dalcorso at sissa.it (Andrea Dal Corso)
Date: Mon, 17 Jan 2011 14:08:47 +0100
Subject: [Pw_forum] How to calculate magnetization density when SOC is	on
In-Reply-To: <AANLkTin-b4eYdvxnhZLp6fvvEq3mXqx0TgEjNsfo80tv@mail.gmail.com>
References: <AANLkTim5m15iZtmmFPeXo1yuDwjSUufoW8QsRTjPQe9Z@mail.gmail.com>
	<4D341E8C.50608@sissa.it> <1295261739.1706.4.camel@ulisse.cm.sissa.it>
	<AANLkTin-b4eYdvxnhZLp6fvvEq3mXqx0TgEjNsfo80tv@mail.gmail.com>
Message-ID: <1295269727.1706.7.camel@ulisse.cm.sissa.it>

Please provide more details. Is there inversion symmetry in your system?

Andrea

On Mon, 2011-01-17 at 21:13 +0900, soroush pakseresht wrote:
> Dear Andrea and Gabriele,
> 
> 
> First, let me thank both of you for your valuable comments and
> feedbacks. 
> As suggested by Andrea, I used bands.x with lsigma=.true. . It seems
> to be working. Now I can see the results for Mx, My and Mz components
> of magnetization. However, something seems to be wrong. The
> magnetization which I get for the same band but at k and -k are
> exactly the same. Due to the strong spin-orbit coupling, I am
> expecting that the direction of magnetization at k becomes opposite to
> that at -k. Is it due to some symmetry constraints, which I might have
> not turned off during the SCF and NSCF calculations? Any idea?
> 
> 
> Looking forward for your response,
> Saeed
> 
> On Mon, Jan 17, 2011 at 7:55 PM, Andrea Dal Corso <dalcorso at sissa.it>
> wrote:
>         
>         On Mon, 2011-01-17 at 11:48 +0100, Gabriele Sclauzero wrote:
>         > Hi Soroush
>         >
>         > On 01/15/2011 02:50 PM, soroush pakseresht wrote:
>         > > Hi everybody,
>         > >
>         > >
>         > > Can anybody tell me how I can calculate the magnetization
>         > > M=M(Mx,My,Mz) for a system with spin-orbit coupling.
>         >
>         > Usually the three components of the total non-collinear
>         magnetization
>         > are printed at the end of the calculation, e.g.
>         >
>         >      The total energy is the sum of the following terms:
>         >
>         >      one-electron contribution =   -90.33299784 Ry
>         >      hartree contribution      =    49.63924278 Ry
>         >      xc contribution           =   -28.28794844 Ry
>         >      ewald contribution        =    -0.25003496 Ry
>         >      smearing contrib. (-TS)   =    -0.00000505 Ry
>         >
>         >      total magnetization       =     0.00     0.00     0.11
>         Bohr
>         > mag/cell
>         >      absolute magnetization    =     0.11 Bohr mag/cell
>         >
>         >
>         >
>         > > I'd like to know the total value of Mx, My, Mz for each
>         band at a
>         > > given kpoint.
>         > >
>         >
>         
>         
>         You can use the program bands.x with the flag lsigma=.true. .
>         Please check INPUT_BANDS for more info.
>         
>         HTH
>         
>         Andrea
>         
>         
>         
>         > What you're asking for is somehow the magnetization carried
>         by the
>         > individual KS eigenstates. I think that for this you'll have
>         to modify
>         > the PWscf or PostProc code. For instance you could start
>         from pp.x and
>         > modify the option plot_num=7 by performing the integral of
>         the
>         > resulting spin-density over the whole unit cell (should be
>         the sum
>         > over the FFT components, perhaps multiplied by some
>         normalization
>         > factor).
>         > Maybe it's easier to implement this directly in PWscf. At
>         the moment
>         > the code first computes the total spin-density (which is the
>         sum over
>         > bands and k-points of the individual KS densities) in
>         sum_band.f90
>         > (search for 'domag') and then the magnetization by
>         integrating the
>         > components of the spin-density (see compute_magnetization in
>         > PW/electrons.f90). You can modify sum_band.f90 by adding a
>         call to a
>         > function analogous to compute_magnetization but for each
>         single KS
>         > state.
>         >
>         >
>         > HTH
>         >
>         > GS
>         >
>         > >
>         > >
>         > > Thanks
>         > >
>         > > --
>         > > Soroush Pakseresht
>         > > Advanced Science Institute (RIKEN)
>         > > Saitama-Japan
>         > >
>         > >
>         > >
>         > > _______________________________________________
>         > > Pw_forum mailing list
>         > > Pw_forum at pwscf.org
>         > > http://www.democritos.it/mailman/listinfo/pw_forum
>         > >
>         >
>         >
>         > --
>         >
>         > Gabriele Sclauzero, EPFL SB ITP CSEA
>         > PH H2 462, Station 3, CH-1015 Lausanne
>         > _______________________________________________
>         > Pw_forum mailing list
>         > Pw_forum at pwscf.org
>         > http://www.democritos.it/mailman/listinfo/pw_forum
>         --
>         
>         Andrea Dal Corso                    Tel. 0039-040-3787428
>         SISSA, Via Bonomea 265              Fax. 0039-040-3787249
>         I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it
>         
>         
>         
>         _______________________________________________
>         Pw_forum mailing list
>         Pw_forum at pwscf.org
>         http://www.democritos.it/mailman/listinfo/pw_forum
>         
> 
> 
> 
> -- 
> Soroush Pakseresht
> Advanced Science Institute (RIKEN)
> Saitama-Japan
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it



From ma at nano.ku.dk  Mon Jan 17 14:06:37 2011
From: ma at nano.ku.dk (Martin Andersson)
Date: Mon, 17 Jan 2011 14:06:37 +0100
Subject: [Pw_forum] frequencies using finite differences instead of
	perturbation theory?
Message-ID: <4D343EDD.70908@nano.ku.dk>

Hi,

I am looking into the effects of empirical dispersion, and as far as I 
can see from the phonon output file, the effect from dispersion isn't 
included when the frequencies are calculated using ph.x. Is there a way 
to use finite differences in the QE suite as opposed to perturbation 
theory in order to get frequencies with empirical dispersion included?

Cheers,
Martin Andersson
University of Copenhagen

From spakinform at gmail.com  Mon Jan 17 14:34:48 2011
From: spakinform at gmail.com (soroush pakseresht)
Date: Mon, 17 Jan 2011 22:34:48 +0900
Subject: [Pw_forum] How to calculate magnetization density when SOC is on
In-Reply-To: <1295269727.1706.7.camel@ulisse.cm.sissa.it>
References: <AANLkTim5m15iZtmmFPeXo1yuDwjSUufoW8QsRTjPQe9Z@mail.gmail.com>
	<4D341E8C.50608@sissa.it>
	<1295261739.1706.4.camel@ulisse.cm.sissa.it>
	<AANLkTin-b4eYdvxnhZLp6fvvEq3mXqx0TgEjNsfo80tv@mail.gmail.com>
	<1295269727.1706.7.camel@ulisse.cm.sissa.it>
Message-ID: <AANLkTi=2SBtLbYkRQaKSz0TNbrM8M2HSREdzx4VL+EQZ@mail.gmail.com>

Dear Andrea,

No, I have no inversion symmetry in my system. So I expect the bands at k,up
and -k,dn (up,dn:spin) to be the same due to the time reversal symmetry.
 Let me quote part of my results for spin component 1 (Mx):

at k
  0.013  -0.007   0.108  -0.114  -0.108   0.102  -0.047   0.032  -0.073
0.094
   0.250  -0.250  -0.250   0.250  -0.250   0.250   0.243  -0.246   0.085
 -0.058
  -0.050  -0.015  -0.058   0.072   0.048  -0.015  -0.075   0.072   0.129
 -0.110
  -0.237   0.215  -0.087   0.085  -0.245   0.248  -0.243   0.244   0.249
 -0.249

at -k
  -0.013   0.007   0.114  -0.108  -0.102   0.108  -0.032   0.047   0.073
 -0.094
   0.250  -0.250  -0.250   0.250  -0.250   0.250   0.246  -0.243   0.058
 -0.085
   0.015   0.050  -0.072   0.058   0.015  -0.048  -0.072   0.075   0.110
 -0.129
  -0.215   0.237  -0.085   0.087  -0.248   0.245  -0.244   0.243   0.249
 -0.249

I am in particular interested in band #29. As you can see for both k and -k
they are positive (0.129, 0.110). However, I just found the eigen-energies
corresponding to band #29 and #30 are just reversed between k and -k:

at k
 -18.403 -18.403 -18.394 -18.393 -15.427 -15.426 -15.415 -15.415 -15.401
-15.401
  -6.240  -6.236  -5.303  -5.292  -3.535  -3.529   1.548   1.611   2.796
2.864
   3.577   3.637   3.964   4.063   4.482   4.540   4.800   4.833   7.649
7.776
   8.465   8.587   9.257   9.264  10.863  10.866  12.514  12.537  13.804
 13.824
at -k
 -18.403 -18.403 -18.393 -18.394 -15.426 -15.427 -15.415 -15.415 -15.401
-15.401
  -6.236  -6.240  -5.292  -5.303  -3.529  -3.535   1.611   1.548   2.864
2.796
   3.637   3.577   4.063   3.964   4.540   4.482   4.833   4.800   7.776
7.649
   8.587   8.465   9.264   9.257  10.866  10.863  12.537  12.514  13.824
 13.804

As you see, in the former the respective energies of bands #29 and #30 are
 7.649  and  7.776. But for -k, they become 7.776   7.649. Apparently the
ordering of bands at k and -k are not the same. So I guess my mistake was to
compare Mx at k with Mx at -k for the same band numbers. Do you have any
suggestion?

Thanks,



On Mon, Jan 17, 2011 at 10:08 PM, Andrea Dal Corso <dalcorso at sissa.it>wrote:

> Please provide more details. Is there inversion symmetry in your system?
>
> Andrea
>
> On Mon, 2011-01-17 at 21:13 +0900, soroush pakseresht wrote:
> > Dear Andrea and Gabriele,
> >
> >
> > First, let me thank both of you for your valuable comments and
> > feedbacks.
> > As suggested by Andrea, I used bands.x with lsigma=.true. . It seems
> > to be working. Now I can see the results for Mx, My and Mz components
> > of magnetization. However, something seems to be wrong. The
> > magnetization which I get for the same band but at k and -k are
> > exactly the same. Due to the strong spin-orbit coupling, I am
> > expecting that the direction of magnetization at k becomes opposite to
> > that at -k. Is it due to some symmetry constraints, which I might have
> > not turned off during the SCF and NSCF calculations? Any idea?
> >
> >
> > Looking forward for your response,
> > Saeed
> >
> > On Mon, Jan 17, 2011 at 7:55 PM, Andrea Dal Corso <dalcorso at sissa.it>
> > wrote:
> >
> >         On Mon, 2011-01-17 at 11:48 +0100, Gabriele Sclauzero wrote:
> >         > Hi Soroush
> >         >
> >         > On 01/15/2011 02:50 PM, soroush pakseresht wrote:
> >         > > Hi everybody,
> >         > >
> >         > >
> >         > > Can anybody tell me how I can calculate the magnetization
> >         > > M=M(Mx,My,Mz) for a system with spin-orbit coupling.
> >         >
> >         > Usually the three components of the total non-collinear
> >         magnetization
> >         > are printed at the end of the calculation, e.g.
> >         >
> >         >      The total energy is the sum of the following terms:
> >         >
> >         >      one-electron contribution =   -90.33299784 Ry
> >         >      hartree contribution      =    49.63924278 Ry
> >         >      xc contribution           =   -28.28794844 Ry
> >         >      ewald contribution        =    -0.25003496 Ry
> >         >      smearing contrib. (-TS)   =    -0.00000505 Ry
> >         >
> >         >      total magnetization       =     0.00     0.00     0.11
> >         Bohr
> >         > mag/cell
> >         >      absolute magnetization    =     0.11 Bohr mag/cell
> >         >
> >         >
> >         >
> >         > > I'd like to know the total value of Mx, My, Mz for each
> >         band at a
> >         > > given kpoint.
> >         > >
> >         >
> >
> >
> >         You can use the program bands.x with the flag lsigma=.true. .
> >         Please check INPUT_BANDS for more info.
> >
> >         HTH
> >
> >         Andrea
> >
> >
> >
> >         > What you're asking for is somehow the magnetization carried
> >         by the
> >         > individual KS eigenstates. I think that for this you'll have
> >         to modify
> >         > the PWscf or PostProc code. For instance you could start
> >         from pp.x and
> >         > modify the option plot_num=7 by performing the integral of
> >         the
> >         > resulting spin-density over the whole unit cell (should be
> >         the sum
> >         > over the FFT components, perhaps multiplied by some
> >         normalization
> >         > factor).
> >         > Maybe it's easier to implement this directly in PWscf. At
> >         the moment
> >         > the code first computes the total spin-density (which is the
> >         sum over
> >         > bands and k-points of the individual KS densities) in
> >         sum_band.f90
> >         > (search for 'domag') and then the magnetization by
> >         integrating the
> >         > components of the spin-density (see compute_magnetization in
> >         > PW/electrons.f90). You can modify sum_band.f90 by adding a
> >         call to a
> >         > function analogous to compute_magnetization but for each
> >         single KS
> >         > state.
> >         >
> >         >
> >         > HTH
> >         >
> >         > GS
> >         >
> >         > >
> >         > >
> >         > > Thanks
> >         > >
> >         > > --
> >         > > Soroush Pakseresht
> >         > > Advanced Science Institute (RIKEN)
> >         > > Saitama-Japan
> >         > >
> >         > >
> >         > >
> >         > > _______________________________________________
> >         > > Pw_forum mailing list
> >         > > Pw_forum at pwscf.org
> >         > > http://www.democritos.it/mailman/listinfo/pw_forum
> >         > >
> >         >
> >         >
> >         > --
> >         >
> >         > Gabriele Sclauzero, EPFL SB ITP CSEA
> >         > PH H2 462, Station 3, CH-1015 Lausanne
> >         > _______________________________________________
> >         > Pw_forum mailing list
> >         > Pw_forum at pwscf.org
> >         > http://www.democritos.it/mailman/listinfo/pw_forum
> >         --
> >
> >         Andrea Dal Corso                    Tel. 0039-040-3787428
> >         SISSA, Via Bonomea 265              Fax. 0039-040-3787249
> >         I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it
> >
> >
> >
> >         _______________________________________________
> >         Pw_forum mailing list
> >         Pw_forum at pwscf.org
> >         http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> >
> > --
> > Soroush Pakseresht
> > Advanced Science Institute (RIKEN)
> > Saitama-Japan
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> --
> Andrea Dal Corso                    Tel. 0039-040-3787428
> SISSA, Via Bonomea 265              Fax. 0039-040-3787249
> I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Soroush Pakseresht
Advanced Science Institute (RIKEN)
Saitama-Japan
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110117/923f4ac5/attachment.htm 

From dalcorso at sissa.it  Mon Jan 17 14:42:30 2011
From: dalcorso at sissa.it (Andrea Dal Corso)
Date: Mon, 17 Jan 2011 14:42:30 +0100
Subject: [Pw_forum] How to calculate magnetization density when SOC is	on
In-Reply-To: <AANLkTi=2SBtLbYkRQaKSz0TNbrM8M2HSREdzx4VL+EQZ@mail.gmail.com>
References: <AANLkTim5m15iZtmmFPeXo1yuDwjSUufoW8QsRTjPQe9Z@mail.gmail.com>
	<4D341E8C.50608@sissa.it> <1295261739.1706.4.camel@ulisse.cm.sissa.it>
	<AANLkTin-b4eYdvxnhZLp6fvvEq3mXqx0TgEjNsfo80tv@mail.gmail.com>
	<1295269727.1706.7.camel@ulisse.cm.sissa.it>
	<AANLkTi=2SBtLbYkRQaKSz0TNbrM8M2HSREdzx4VL+EQZ@mail.gmail.com>
Message-ID: <1295271750.1706.18.camel@ulisse.cm.sissa.it>

It seems to me that the code is OK. The spin of bands with the same
energy at k and -k is opposite.

If you want only the spin and not the band ordering you can set
no_overlap=.true.
in the bands.x input.

HTH

Andrea 



On Mon, 2011-01-17 at 22:34 +0900, soroush pakseresht wrote:
> Dear Andrea, 
> 
> 
> No, I have no inversion symmetry in my system. So I expect the bands
> at k,up and -k,dn (up,dn:spin) to be the same due to the time reversal
> symmetry.  Let me quote part of my results for spin component 1 (Mx):
> 
> 
> at k
>   0.013  -0.007   0.108  -0.114  -0.108   0.102  -0.047   0.032
>  -0.073   0.094
>    0.250  -0.250  -0.250   0.250  -0.250   0.250   0.243  -0.246
> 0.085  -0.058
>   -0.050  -0.015  -0.058   0.072   0.048  -0.015  -0.075   0.072
> 0.129  -0.110
>   -0.237   0.215  -0.087   0.085  -0.245   0.248  -0.243   0.244
> 0.249  -0.249
> 
> 
> at -k
>   -0.013   0.007   0.114  -0.108  -0.102   0.108  -0.032   0.047
> 0.073  -0.094
>    0.250  -0.250  -0.250   0.250  -0.250   0.250   0.246  -0.243
> 0.058  -0.085
>    0.015   0.050  -0.072   0.058   0.015  -0.048  -0.072   0.075
> 0.110  -0.129
>   -0.215   0.237  -0.085   0.087  -0.248   0.245  -0.244   0.243
> 0.249  -0.249
> 
> 
> I am in particular interested in band #29. As you can see for both k
> and -k they are positive (0.129, 0.110). However, I just found the
> eigen-energies corresponding to band #29 and #30 are just reversed
> between k and -k:
> 
> 
> at k
>  -18.403 -18.403 -18.394 -18.393 -15.427 -15.426 -15.415 -15.415
> -15.401 -15.401
>   -6.240  -6.236  -5.303  -5.292  -3.535  -3.529   1.548   1.611
> 2.796   2.864
>    3.577   3.637   3.964   4.063   4.482   4.540   4.800   4.833
> 7.649   7.776
>    8.465   8.587   9.257   9.264  10.863  10.866  12.514  12.537
>  13.804  13.824
> at -k
>  -18.403 -18.403 -18.393 -18.394 -15.426 -15.427 -15.415 -15.415
> -15.401 -15.401
>   -6.236  -6.240  -5.292  -5.303  -3.529  -3.535   1.611   1.548
> 2.864   2.796
>    3.637   3.577   4.063   3.964   4.540   4.482   4.833   4.800
> 7.776   7.649
>    8.587   8.465   9.264   9.257  10.866  10.863  12.537  12.514
>  13.824  13.804
>  
> As you see, in the former the respective energies of bands #29 and #30
> are  7.649  and  7.776. But for -k, they become 7.776   7.649.
> Apparently the ordering of bands at k and -k are not the same. So I
> guess my mistake was to compare Mx at k with Mx at -k for the same
> band numbers. Do you have any suggestion?
> 
> 
> Thanks,
>  
> 
> 
>  
> On Mon, Jan 17, 2011 at 10:08 PM, Andrea Dal Corso <dalcorso at sissa.it>
> wrote:
>         Please provide more details. Is there inversion symmetry in
>         your system?
>         
>         Andrea
>         
>         
>         On Mon, 2011-01-17 at 21:13 +0900, soroush pakseresht wrote:
>         > Dear Andrea and Gabriele,
>         >
>         >
>         > First, let me thank both of you for your valuable comments
>         and
>         > feedbacks.
>         > As suggested by Andrea, I used bands.x with lsigma=.true. .
>         It seems
>         > to be working. Now I can see the results for Mx, My and Mz
>         components
>         > of magnetization. However, something seems to be wrong. The
>         > magnetization which I get for the same band but at k and -k
>         are
>         > exactly the same. Due to the strong spin-orbit coupling, I
>         am
>         > expecting that the direction of magnetization at k becomes
>         opposite to
>         > that at -k. Is it due to some symmetry constraints, which I
>         might have
>         > not turned off during the SCF and NSCF calculations? Any
>         idea?
>         >
>         >
>         > Looking forward for your response,
>         > Saeed
>         >
>         > On Mon, Jan 17, 2011 at 7:55 PM, Andrea Dal Corso
>         <dalcorso at sissa.it>
>         > wrote:
>         >
>         >         On Mon, 2011-01-17 at 11:48 +0100, Gabriele
>         Sclauzero wrote:
>         >         > Hi Soroush
>         >         >
>         >         > On 01/15/2011 02:50 PM, soroush pakseresht wrote:
>         >         > > Hi everybody,
>         >         > >
>         >         > >
>         >         > > Can anybody tell me how I can calculate the
>         magnetization
>         >         > > M=M(Mx,My,Mz) for a system with spin-orbit
>         coupling.
>         >         >
>         >         > Usually the three components of the total
>         non-collinear
>         >         magnetization
>         >         > are printed at the end of the calculation, e.g.
>         >         >
>         >         >      The total energy is the sum of the following
>         terms:
>         >         >
>         >         >      one-electron contribution =   -90.33299784 Ry
>         >         >      hartree contribution      =    49.63924278 Ry
>         >         >      xc contribution           =   -28.28794844 Ry
>         >         >      ewald contribution        =    -0.25003496 Ry
>         >         >      smearing contrib. (-TS)   =    -0.00000505 Ry
>         >         >
>         >         >      total magnetization       =     0.00     0.00
>         0.11
>         >         Bohr
>         >         > mag/cell
>         >         >      absolute magnetization    =     0.11 Bohr
>         mag/cell
>         >         >
>         >         >
>         >         >
>         >         > > I'd like to know the total value of Mx, My, Mz
>         for each
>         >         band at a
>         >         > > given kpoint.
>         >         > >
>         >         >
>         >
>         >
>         >         You can use the program bands.x with the flag
>         lsigma=.true. .
>         >         Please check INPUT_BANDS for more info.
>         >
>         >         HTH
>         >
>         >         Andrea
>         >
>         >
>         >
>         >         > What you're asking for is somehow the
>         magnetization carried
>         >         by the
>         >         > individual KS eigenstates. I think that for this
>         you'll have
>         >         to modify
>         >         > the PWscf or PostProc code. For instance you could
>         start
>         >         from pp.x and
>         >         > modify the option plot_num=7 by performing the
>         integral of
>         >         the
>         >         > resulting spin-density over the whole unit cell
>         (should be
>         >         the sum
>         >         > over the FFT components, perhaps multiplied by
>         some
>         >         normalization
>         >         > factor).
>         >         > Maybe it's easier to implement this directly in
>         PWscf. At
>         >         the moment
>         >         > the code first computes the total spin-density
>         (which is the
>         >         sum over
>         >         > bands and k-points of the individual KS densities)
>         in
>         >         sum_band.f90
>         >         > (search for 'domag') and then the magnetization by
>         >         integrating the
>         >         > components of the spin-density (see
>         compute_magnetization in
>         >         > PW/electrons.f90). You can modify sum_band.f90 by
>         adding a
>         >         call to a
>         >         > function analogous to compute_magnetization but
>         for each
>         >         single KS
>         >         > state.
>         >         >
>         >         >
>         >         > HTH
>         >         >
>         >         > GS
>         >         >
>         >         > >
>         >         > >
>         >         > > Thanks
>         >         > >
>         >         > > --
>         >         > > Soroush Pakseresht
>         >         > > Advanced Science Institute (RIKEN)
>         >         > > Saitama-Japan
>         >         > >
>         >         > >
>         >         > >
>         >         > > _______________________________________________
>         >         > > Pw_forum mailing list
>         >         > > Pw_forum at pwscf.org
>         >         > >
>         http://www.democritos.it/mailman/listinfo/pw_forum
>         >         > >
>         >         >
>         >         >
>         >         > --
>         >         >
>         >         > Gabriele Sclauzero, EPFL SB ITP CSEA
>         >         > PH H2 462, Station 3, CH-1015 Lausanne
>         >         > _______________________________________________
>         >         > Pw_forum mailing list
>         >         > Pw_forum at pwscf.org
>         >         > http://www.democritos.it/mailman/listinfo/pw_forum
>         >         --
>         >
>         >         Andrea Dal Corso                    Tel.
>         0039-040-3787428
>         >         SISSA, Via Bonomea 265              Fax.
>         0039-040-3787249
>         >         I-34136 Trieste (Italy)             e-mail:
>         dalcorso at sissa.it
>         >
>         >
>         >
>         >         _______________________________________________
>         >         Pw_forum mailing list
>         >         Pw_forum at pwscf.org
>         >         http://www.democritos.it/mailman/listinfo/pw_forum
>         >
>         >
>         >
>         >
>         > --
>         > Soroush Pakseresht
>         > Advanced Science Institute (RIKEN)
>         > Saitama-Japan
>         >
>         >
>         > _______________________________________________
>         > Pw_forum mailing list
>         > Pw_forum at pwscf.org
>         > http://www.democritos.it/mailman/listinfo/pw_forum
>         --
>         Andrea Dal Corso                    Tel. 0039-040-3787428
>         SISSA, Via Bonomea 265              Fax. 0039-040-3787249
>         I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it
>         
>         
>         _______________________________________________
>         Pw_forum mailing list
>         Pw_forum at pwscf.org
>         http://www.democritos.it/mailman/listinfo/pw_forum
>         
> 
> 
> 
> -- 
> Soroush Pakseresht
> Advanced Science Institute (RIKEN)
> Saitama-Japan
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it



From spakinform at gmail.com  Mon Jan 17 14:54:44 2011
From: spakinform at gmail.com (soroush pakseresht)
Date: Mon, 17 Jan 2011 22:54:44 +0900
Subject: [Pw_forum] How to calculate magnetization density when SOC is on
In-Reply-To: <1295271750.1706.18.camel@ulisse.cm.sissa.it>
References: <AANLkTim5m15iZtmmFPeXo1yuDwjSUufoW8QsRTjPQe9Z@mail.gmail.com>
	<4D341E8C.50608@sissa.it>
	<1295261739.1706.4.camel@ulisse.cm.sissa.it>
	<AANLkTin-b4eYdvxnhZLp6fvvEq3mXqx0TgEjNsfo80tv@mail.gmail.com>
	<1295269727.1706.7.camel@ulisse.cm.sissa.it>
	<AANLkTi=2SBtLbYkRQaKSz0TNbrM8M2HSREdzx4VL+EQZ@mail.gmail.com>
	<1295271750.1706.18.camel@ulisse.cm.sissa.it>
Message-ID: <AANLkTi=-ig6sdZPSthKJtZBt_xLogxLw0NOPWpyS8ewP@mail.gmail.com>

Dear Andrea,

You're totally right. I was confused with the band orderings caused by
bands.x. Using "no_overlap=.true.", everything looks great.
Thank you so much for your helps.

Sincerely,
SP

On Mon, Jan 17, 2011 at 10:42 PM, Andrea Dal Corso <dalcorso at sissa.it>wrote:

> It seems to me that the code is OK. The spin of bands with the same
> energy at k and -k is opposite.
>
> If you want only the spin and not the band ordering you can set
> no_overlap=.true.
> in the bands.x input.
>
> HTH
>
> Andrea
>
>
>
> On Mon, 2011-01-17 at 22:34 +0900, soroush pakseresht wrote:
> > Dear Andrea,
> >
> >
> > No, I have no inversion symmetry in my system. So I expect the bands
> > at k,up and -k,dn (up,dn:spin) to be the same due to the time reversal
> > symmetry.  Let me quote part of my results for spin component 1 (Mx):
> >
> >
> > at k
> >   0.013  -0.007   0.108  -0.114  -0.108   0.102  -0.047   0.032
> >  -0.073   0.094
> >    0.250  -0.250  -0.250   0.250  -0.250   0.250   0.243  -0.246
> > 0.085  -0.058
> >   -0.050  -0.015  -0.058   0.072   0.048  -0.015  -0.075   0.072
> > 0.129  -0.110
> >   -0.237   0.215  -0.087   0.085  -0.245   0.248  -0.243   0.244
> > 0.249  -0.249
> >
> >
> > at -k
> >   -0.013   0.007   0.114  -0.108  -0.102   0.108  -0.032   0.047
> > 0.073  -0.094
> >    0.250  -0.250  -0.250   0.250  -0.250   0.250   0.246  -0.243
> > 0.058  -0.085
> >    0.015   0.050  -0.072   0.058   0.015  -0.048  -0.072   0.075
> > 0.110  -0.129
> >   -0.215   0.237  -0.085   0.087  -0.248   0.245  -0.244   0.243
> > 0.249  -0.249
> >
> >
> > I am in particular interested in band #29. As you can see for both k
> > and -k they are positive (0.129, 0.110). However, I just found the
> > eigen-energies corresponding to band #29 and #30 are just reversed
> > between k and -k:
> >
> >
> > at k
> >  -18.403 -18.403 -18.394 -18.393 -15.427 -15.426 -15.415 -15.415
> > -15.401 -15.401
> >   -6.240  -6.236  -5.303  -5.292  -3.535  -3.529   1.548   1.611
> > 2.796   2.864
> >    3.577   3.637   3.964   4.063   4.482   4.540   4.800   4.833
> > 7.649   7.776
> >    8.465   8.587   9.257   9.264  10.863  10.866  12.514  12.537
> >  13.804  13.824
> > at -k
> >  -18.403 -18.403 -18.393 -18.394 -15.426 -15.427 -15.415 -15.415
> > -15.401 -15.401
> >   -6.236  -6.240  -5.292  -5.303  -3.529  -3.535   1.611   1.548
> > 2.864   2.796
> >    3.637   3.577   4.063   3.964   4.540   4.482   4.833   4.800
> > 7.776   7.649
> >    8.587   8.465   9.264   9.257  10.866  10.863  12.537  12.514
> >  13.824  13.804
> >
> > As you see, in the former the respective energies of bands #29 and #30
> > are  7.649  and  7.776. But for -k, they become 7.776   7.649.
> > Apparently the ordering of bands at k and -k are not the same. So I
> > guess my mistake was to compare Mx at k with Mx at -k for the same
> > band numbers. Do you have any suggestion?
> >
> >
> > Thanks,
> >
> >
> >
> >
> > On Mon, Jan 17, 2011 at 10:08 PM, Andrea Dal Corso <dalcorso at sissa.it>
> > wrote:
> >         Please provide more details. Is there inversion symmetry in
> >         your system?
> >
> >         Andrea
> >
> >
> >         On Mon, 2011-01-17 at 21:13 +0900, soroush pakseresht wrote:
> >         > Dear Andrea and Gabriele,
> >         >
> >         >
> >         > First, let me thank both of you for your valuable comments
> >         and
> >         > feedbacks.
> >         > As suggested by Andrea, I used bands.x with lsigma=.true. .
> >         It seems
> >         > to be working. Now I can see the results for Mx, My and Mz
> >         components
> >         > of magnetization. However, something seems to be wrong. The
> >         > magnetization which I get for the same band but at k and -k
> >         are
> >         > exactly the same. Due to the strong spin-orbit coupling, I
> >         am
> >         > expecting that the direction of magnetization at k becomes
> >         opposite to
> >         > that at -k. Is it due to some symmetry constraints, which I
> >         might have
> >         > not turned off during the SCF and NSCF calculations? Any
> >         idea?
> >         >
> >         >
> >         > Looking forward for your response,
> >         > Saeed
> >         >
> >         > On Mon, Jan 17, 2011 at 7:55 PM, Andrea Dal Corso
> >         <dalcorso at sissa.it>
> >         > wrote:
> >         >
> >         >         On Mon, 2011-01-17 at 11:48 +0100, Gabriele
> >         Sclauzero wrote:
> >         >         > Hi Soroush
> >         >         >
> >         >         > On 01/15/2011 02:50 PM, soroush pakseresht wrote:
> >         >         > > Hi everybody,
> >         >         > >
> >         >         > >
> >         >         > > Can anybody tell me how I can calculate the
> >         magnetization
> >         >         > > M=M(Mx,My,Mz) for a system with spin-orbit
> >         coupling.
> >         >         >
> >         >         > Usually the three components of the total
> >         non-collinear
> >         >         magnetization
> >         >         > are printed at the end of the calculation, e.g.
> >         >         >
> >         >         >      The total energy is the sum of the following
> >         terms:
> >         >         >
> >         >         >      one-electron contribution =   -90.33299784 Ry
> >         >         >      hartree contribution      =    49.63924278 Ry
> >         >         >      xc contribution           =   -28.28794844 Ry
> >         >         >      ewald contribution        =    -0.25003496 Ry
> >         >         >      smearing contrib. (-TS)   =    -0.00000505 Ry
> >         >         >
> >         >         >      total magnetization       =     0.00     0.00
> >         0.11
> >         >         Bohr
> >         >         > mag/cell
> >         >         >      absolute magnetization    =     0.11 Bohr
> >         mag/cell
> >         >         >
> >         >         >
> >         >         >
> >         >         > > I'd like to know the total value of Mx, My, Mz
> >         for each
> >         >         band at a
> >         >         > > given kpoint.
> >         >         > >
> >         >         >
> >         >
> >         >
> >         >         You can use the program bands.x with the flag
> >         lsigma=.true. .
> >         >         Please check INPUT_BANDS for more info.
> >         >
> >         >         HTH
> >         >
> >         >         Andrea
> >         >
> >         >
> >         >
> >         >         > What you're asking for is somehow the
> >         magnetization carried
> >         >         by the
> >         >         > individual KS eigenstates. I think that for this
> >         you'll have
> >         >         to modify
> >         >         > the PWscf or PostProc code. For instance you could
> >         start
> >         >         from pp.x and
> >         >         > modify the option plot_num=7 by performing the
> >         integral of
> >         >         the
> >         >         > resulting spin-density over the whole unit cell
> >         (should be
> >         >         the sum
> >         >         > over the FFT components, perhaps multiplied by
> >         some
> >         >         normalization
> >         >         > factor).
> >         >         > Maybe it's easier to implement this directly in
> >         PWscf. At
> >         >         the moment
> >         >         > the code first computes the total spin-density
> >         (which is the
> >         >         sum over
> >         >         > bands and k-points of the individual KS densities)
> >         in
> >         >         sum_band.f90
> >         >         > (search for 'domag') and then the magnetization by
> >         >         integrating the
> >         >         > components of the spin-density (see
> >         compute_magnetization in
> >         >         > PW/electrons.f90). You can modify sum_band.f90 by
> >         adding a
> >         >         call to a
> >         >         > function analogous to compute_magnetization but
> >         for each
> >         >         single KS
> >         >         > state.
> >         >         >
> >         >         >
> >         >         > HTH
> >         >         >
> >         >         > GS
> >         >         >
> >         >         > >
> >         >         > >
> >         >         > > Thanks
> >         >         > >
> >         >         > > --
> >         >         > > Soroush Pakseresht
> >         >         > > Advanced Science Institute (RIKEN)
> >         >         > > Saitama-Japan
> >         >         > >
> >         >         > >
> >         >         > >
> >         >         > > _______________________________________________
> >         >         > > Pw_forum mailing list
> >         >         > > Pw_forum at pwscf.org
> >         >         > >
> >         http://www.democritos.it/mailman/listinfo/pw_forum
> >         >         > >
> >         >         >
> >         >         >
> >         >         > --
> >         >         >
> >         >         > Gabriele Sclauzero, EPFL SB ITP CSEA
> >         >         > PH H2 462, Station 3, CH-1015 Lausanne
> >         >         > _______________________________________________
> >         >         > Pw_forum mailing list
> >         >         > Pw_forum at pwscf.org
> >         >         > http://www.democritos.it/mailman/listinfo/pw_forum
> >         >         --
> >         >
> >         >         Andrea Dal Corso                    Tel.
> >         0039-040-3787428
> >         >         SISSA, Via Bonomea 265              Fax.
> >         0039-040-3787249
> >         >         I-34136 Trieste (Italy)             e-mail:
> >         dalcorso at sissa.it
> >         >
> >         >
> >         >
> >         >         _______________________________________________
> >         >         Pw_forum mailing list
> >         >         Pw_forum at pwscf.org
> >         >         http://www.democritos.it/mailman/listinfo/pw_forum
> >         >
> >         >
> >         >
> >         >
> >         > --
> >         > Soroush Pakseresht
> >         > Advanced Science Institute (RIKEN)
> >         > Saitama-Japan
> >         >
> >         >
> >         > _______________________________________________
> >         > Pw_forum mailing list
> >         > Pw_forum at pwscf.org
> >         > http://www.democritos.it/mailman/listinfo/pw_forum
> >         --
> >         Andrea Dal Corso                    Tel. 0039-040-3787428
> >         SISSA, Via Bonomea 265              Fax. 0039-040-3787249
> >         I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it
> >
> >
> >         _______________________________________________
> >         Pw_forum mailing list
> >         Pw_forum at pwscf.org
> >         http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> >
> > --
> > Soroush Pakseresht
> > Advanced Science Institute (RIKEN)
> > Saitama-Japan
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> --
> Andrea Dal Corso                    Tel. 0039-040-3787428
> SISSA, Via Bonomea 265              Fax. 0039-040-3787249
> I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Soroush Pakseresht
Advanced Science Institute (RIKEN)
Saitama-Japan
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110117/fc4805da/attachment-0001.htm 

From siyouber at yahoo.fr  Mon Jan 17 18:06:33 2011
From: siyouber at yahoo.fr (Bertrand SITAMTZE)
Date: Mon, 17 Jan 2011 17:06:33 +0000 (GMT)
Subject: [Pw_forum] Mean Square Displacement (MSD) of atoms
Message-ID: <819161.2465.qm@web26507.mail.ukl.yahoo.com>

Dear all,

I have performed ab-initio Molecular Dynamics within the CP code and I would like to collect the MSD of each ions during the dynamics.

Please could somebody tell me how to proceed from QE output?

Thanks very much for your answers

********************************
Bertrand SITAMTZE YOUMBI, PhD
Laboratory of Material Sciences
University of Yaounde I-Cameroon
*****************************




      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110117/efd88638/attachment.htm 

From ls538 at cornell.edu  Mon Jan 17 20:02:52 2011
From: ls538 at cornell.edu (Andrea Salguero)
Date: Mon, 17 Jan 2011 14:02:52 -0500
Subject: [Pw_forum] missing imaginary frequencies
In-Reply-To: <97563.55449.qm@web65703.mail.ac4.yahoo.com>
References: <C7E4C539C6BC3043905FB7667E7900472552A7A842@MBXC.exchange.cornell.edu>
	<97563.55449.qm@web65703.mail.ac4.yahoo.com>
Message-ID: <4D34925C.3070801@cornell.edu>

Dear Eyvaz,
thank you for your reply, the problem is not in the phonon dispersion 
but in the calculation of the frequency at Z point, other calculations 
show there is an instability at that point, which is observed in the 
phonon dispersion I have obtained with PWscf code as well. However, I 
don't get imaginary frequencies when calculating the frequencies only at 
that point.
Best Regards,
Andrea
 
Eyvaz Isaev wrote:
> Dear Andrea,
>
> Have you tried using more q-points? Can you send me the picture to have a look 
> at?
>
> Bests,
> Eyvaz.
> -------------------------------------------------------------------
> Prof. Eyvaz Isaev, 
> Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
> Sweden 
>
> Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
> Russia, 
>
> isaev at ifm.liu.se, eyvaz_isaev at yahoo.com
>
>
>
> ----- Original Message ----
> From: Andrea Salguero <ls538 at cornell.edu>
> To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
> Sent: Sat, January 15, 2011 1:20:18 AM
> Subject: [Pw_forum] missing imaginary frequencies
>
> Dear Pwscf community:
>
> I have calculated the phonon frequencies of a metallic system along different 
> high symmetry points in the BZ and also the phonon dispersion of it. I see two 
> instabilities at z-point in the dispersion plot but I obtain no 
> imaginary/negative frequencies when I calculate only for that point. I used the 
> same parameters in the input files for both calculations and I followed the 
> procedure from the examples directory of PWSCF(example02) for the calculation of 
> the frequencies at Z point:
> 1) a scf calculation
> 2) then the calculation of the dynamical matrix at z-point (0,0,0.5), my input 
> file:
>
> &inputph
>   tr2_ph=1.0d-14,
>   amass(1)=183.84d0,
>   amass(2)=15.9994d0,
>   prefix='case',
>   outdir = '',
>   fildyn='case.dynZ',
> /
> 0.0 0.0 0.5
>
> what am I doing wrong or what am I missing?
>
> Any help would be appreciated,
>
> Best Regards
> Andrea
>
>
> ********************************************************
> Andrea Salguero
> School of Applied and Engineering Physics
> Cornell University, Ithaca NY
> ********************************************************
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>       
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   


From crma at sissa.it  Mon Jan 17 23:15:51 2011
From: crma at sissa.it (Changru Ma)
Date: Mon, 17 Jan 2011 23:15:51 +0100
Subject: [Pw_forum] Mean Square Displacement (MSD) of atoms
In-Reply-To: <819161.2465.qm@web26507.mail.ukl.yahoo.com>
References: <819161.2465.qm@web26507.mail.ukl.yahoo.com>
Message-ID: <355EE758-8098-4E21-80C0-F84185A26009@sissa.it>

Dear Bertrand,

Positions of each ions during the dynamics will be written in $outdir/prefix.pos every iprint steps. They are sorted by specie, and converted to real a.u. coordinates.

You have to write a code yourself to calculate the MSD. Understanding molecular simulation: from algorithms to applications by Daan Frenkel and Berend Smit page 91 and page 95 might be helpful.

Best wishes,
Changru

On 17 Jan, 2011, at 18:06, Bertrand SITAMTZE wrote:

> Dear all,
> 
> I have performed ab-initio Molecular Dynamics within the CP code and I would like to collect the MSD of each ions during the dynamics.
> 
> Please could somebody tell me how to proceed from QE output?
> 
> Thanks very much for your answers
> 
> ********************************
> Bertrand SITAMTZE YOUMBI, PhD
> Laboratory of Material Sciences
> University of Yaounde I-Cameroon
> *****************************
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
Changru Ma
SISSA & Theory at Elettra group
email: crma at sissa.it
tel: +39 040 375 8713 (Elettra)
      +39 040 378 7870 (SISSA)
http://www.sissa.it/~crma
---

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110117/0842b955/attachment.htm 

From gm030212 at gmail.com  Tue Jan 18 02:28:49 2011
From: gm030212 at gmail.com (Fen Hong)
Date: Tue, 18 Jan 2011 10:28:49 +0900
Subject: [Pw_forum] pseudopotential generation warning: wfc 5 2 not converged
Message-ID: <AANLkTi=dYTkVfsrbSRmSeJfqZjaCM0LTCGgTsb9knLdw@mail.gmail.com>

Dear all,
I am trying to generate norm-conserving, Troullier-Martins
pseudization,scalar relativistic gold atom's pseudopotential.
But in the output file, there are some warnings said "
warning: wfc  5 2 not converged
 warning: wfc  5 1 not converged
 warning: wfc  4 3 not converged
 warning: wfc  5 2 not converged
 warning: wfc  6 0 not converged
 warning: wfc  6 1 not converged
"
How can I fix this problem?
I paste the input file here
 &input
    atom='Au',
    config='[Xe] 4f14 5d10 6s1 6p0',
    iswitch=3,
    rel=1,
    dft='wc'
    rlderiv=3.0, nld=3, eminld=-3.0, emaxld=+2.0
 /
 &inputp
   lloc=2,
   rcloc=2.5,
   pseudotype=2,
   tm=.true.,
   zval = 11,
   file_pseudopw='Au-wc.UPF',
   author='GaoMin'
 /
3
6S  1  0  1.00  0.00  2.50  2.50
6P  2  1  0.00  -0.10 3.30  3.30
5D  3  2 10.00  0.00  1.80  1.80
/
Thank you very much.
Best Wishes
Gao Min
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110118/9e39662c/attachment.htm 

From siyouber at yahoo.fr  Tue Jan 18 10:07:35 2011
From: siyouber at yahoo.fr (Bertrand SITAMTZE)
Date: Tue, 18 Jan 2011 09:07:35 +0000 (GMT)
Subject: [Pw_forum] Mean Square Displacement (MSD) of atoms
In-Reply-To: <355EE758-8098-4E21-80C0-F84185A26009@sissa.it>
Message-ID: <105057.18655.qm@web26501.mail.ukl.yahoo.com>

Dear Changru

Thank very much for your answer.

The routines in Daan Frenkel and Berend Smit's book is are not suitable for postprocessing the *.pos file. Maybe these could give an idea, but I would like to have a routine that could help in postprocessing the *.pos file.

Secondly, what about the "Means square Displacement" printed every "isave" step in the *.out file? I though one could collect all the printed MSDs in one file to build the total MSD for all ions. Is this correct?

Thank once again for your help


********************************
Bertrand SITAMTZE YOUMBI, PhD
Laboratory of Material Sciences
University of Yaounde I-Cameroon
*****************************

--- En date de?: Lun 17.1.11, Changru Ma <crma at sissa.it> a ?crit?:

De: Changru Ma <crma at sissa.it>
Objet: Re: [Pw_forum] Mean Square Displacement (MSD) of atoms
?: "PWSCF Forum" <pw_forum at pwscf.org>
Date: Lundi 17 janvier 2011, 23h15

Dear Bertrand,
Positions of each ions during the dynamics will be written in $outdir/prefix.pos every iprint steps. They are sorted by specie, and converted to real a.u. coordinates.
You have to write a code yourself to calculate the MSD.?Understanding molecular simulation: from algorithms to applications by Daan Frenkel and Berend Smit page 91 and page 95 might be helpful.
Best wishes,Changru
On 17 Jan, 2011, at 18:06, Bertrand SITAMTZE wrote:
Dear all,

I have performed ab-initio Molecular Dynamics within the CP code and I would like to collect the MSD of each ions during the dynamics.

Please could somebody tell me how to proceed from QE output?

Thanks very much for your answers

********************************
Bertrand SITAMTZE YOUMBI, PhD
Laboratory of Material Sciences
University of Yaounde I-Cameroon
*****************************







      _______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum


---
Changru Ma
SISSA & Theory at Elettra group
email:?crma at sissa.it
tel: +39 040 375 8713 (Elettra)
?? ? ?+39 040 378 7870 (SISSA)
http://www.sissa.it/~crma
---



-----La pi?ce jointe associ?e suit-----

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum



      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110118/8574ea2b/attachment.htm 

From glapenna at iccom.cnr.it  Tue Jan 18 11:01:07 2011
From: glapenna at iccom.cnr.it (Giovanni La Penna)
Date: Tue, 18 Jan 2011 11:01:07 +0100 (CET)
Subject: [Pw_forum] Mean Square Displacement (MSD) of atoms
In-Reply-To: <105057.18655.qm@web26501.mail.ukl.yahoo.com>
References: <105057.18655.qm@web26501.mail.ukl.yahoo.com>
Message-ID: <alpine.LNX.2.00.1101181035470.13471@biurca.iccom.cnr.it>


Just a warning when adapting a code for msqd calculation.
Maybe it is well known, but repetita iuvant.

The *.pos trajectory files can be processed directly
because the atoms are free to exit the cell. In the
case of animated xsf files (those produced by cppp and
visible for graphical manipulations with Vmd or Xcrysden)
atoms that exit the cell are inserted from the opposite side.
In the jargon, they are wrapped in the cell.
So, in this latter case, do not forget to remove the artificial
translation when processing the coordinates.

               Giovanni

============================================================
Giovanni La Penna - National research council (Cnr)
Institute for chemistry of organo-metallic compounds (Iccom)
via Madonna del Piano 10,
I-50019 Sesto Fiorentino, Firenze, Italy
tel.: +39 055 522-5264, fax: +39 055 522-5203
e-mail: glapenna at iccom.cnr.it - http://www.iccom.cnr.it/lapenna
skype: giovannilapenna
============================================================


From crma at sissa.it  Tue Jan 18 12:18:32 2011
From: crma at sissa.it (Changru Ma)
Date: Tue, 18 Jan 2011 12:18:32 +0100 (CET)
Subject: [Pw_forum] Mean Square Displacement (MSD) of atoms
In-Reply-To: <105057.18655.qm@web26501.mail.ukl.yahoo.com>
References: <105057.18655.qm@web26501.mail.ukl.yahoo.com>
Message-ID: <53053.140.105.23.37.1295349512.squirrel@webmail.sissa.it>

Dear Bertrand,

The mean square displacement of atoms in a simulation can be easily
computed by its definition

MSD = < (r(t) - r(0)) ** 2.0 >

Be careful when you compute r(t) - r(0), as Giovanni La Penna mentioned.
You's better post process .pos to .xsf by cppp.x first and then calculate
MSD from .xsf file.

"Mean square Displacement" printed every isave step in the output file is
the mean square displacement of each ionic specie. It's calculated in
Modules/ions_base.f90, subroutine ions_displacement(). What you want is
"to collect the MSD of each ions during the dynamics". So you have to
calculate it yourself.

Best wishes,
Changru

> Dear Changru
>
> Thank very much for your answer.
>
> The routines in Daan Frenkel and Berend Smit's book is are not suitable
> for postprocessing the *.pos file. Maybe these could give an idea, but I
> would like to have a routine that could help in postprocessing the *.pos
> file.
>
> Secondly, what about the "Means square Displacement" printed every "isave"
> step in the *.out file? I though one could collect all the printed MSDs in
> one file to build the total MSD for all ions. Is this correct?
>
> Thank once again for your help
>
>
> ********************************
> Bertrand SITAMTZE YOUMBI, PhD
> Laboratory of Material Sciences
> University of Yaounde I-Cameroon
> *****************************
>
> --- En date de?: Lun 17.1.11, Changru Ma <crma at sissa.it> a ?crit?:
>
> De: Changru Ma <crma at sissa.it>
> Objet: Re: [Pw_forum] Mean Square Displacement (MSD) of atoms
> ?: "PWSCF Forum" <pw_forum at pwscf.org>
> Date: Lundi 17 janvier 2011, 23h15
>
> Dear Bertrand,
> Positions of each ions during the dynamics will be written in
> $outdir/prefix.pos every iprint steps. They are sorted by specie, and
> converted to real a.u. coordinates.
> You have to write a code yourself to calculate the MSD.?Understanding
> molecular simulation: from algorithms to applications by Daan Frenkel and
> Berend Smit page 91 and page 95 might be helpful.
> Best wishes,Changru
> On 17 Jan, 2011, at 18:06, Bertrand SITAMTZE wrote:
> Dear all,
>
> I have performed ab-initio Molecular Dynamics within the CP code and I
> would like to collect the MSD of each ions during the dynamics.
>
> Please could somebody tell me how to proceed from QE output?
>
> Thanks very much for your answers
>
> ********************************
> Bertrand SITAMTZE YOUMBI, PhD
> Laboratory of Material Sciences
> University of Yaounde I-Cameroon
> *****************************
>
>
>
>
>
>
>
>       _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> ---
> Changru Ma
> SISSA & Theory at Elettra group
> email:?crma at sissa.it
> tel: +39 040 375 8713 (Elettra)
> ?? ? ?+39 040 378 7870 (SISSA)
> http://www.sissa.it/~crma
> ---
>
>
>
> -----La pi?ce jointe associ?e suit-----
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
>       _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


-- 
Changru Ma, PhD Student
SISSA and Theory at Elettra Group
email: crma at sissa.it


----------------------------------------------------------------
  SISSA Webmail https://webmail.sissa.it/
  Powered by SquirrelMail http://www.squirrelmail.org/


From siyouber at yahoo.fr  Tue Jan 18 12:32:23 2011
From: siyouber at yahoo.fr (Bertrand SITAMTZE)
Date: Tue, 18 Jan 2011 11:32:23 +0000 (GMT)
Subject: [Pw_forum] Mean Square Displacement (MSD) of atoms
In-Reply-To: <alpine.LNX.2.00.1101181035470.13471@biurca.iccom.cnr.it>
Message-ID: <384982.12750.qm@web26503.mail.ukl.yahoo.com>

Dear Giovanni

Thanks for your reply.

How to remove the artificial
translation when processing the coordinates?

Thanks once again.



--- En date de?: Mar 18.1.11, Giovanni La Penna <glapenna at iccom.cnr.it> a ?crit?:

De: Giovanni La Penna <glapenna at iccom.cnr.it>
Objet: Re: [Pw_forum] Mean Square Displacement (MSD) of atoms
?: "PWSCF Forum" <pw_forum at pwscf.org>
Date: Mardi 18 janvier 2011, 11h01


Just a warning when adapting a code for msqd calculation.
Maybe it is well known, but repetita iuvant.

The *.pos trajectory files can be processed directly
because the atoms are free to exit the cell. In the
case of animated xsf files (those produced by cppp and
visible for graphical manipulations with Vmd or Xcrysden)
atoms that exit the cell are inserted from the opposite side.
In the jargon, they are wrapped in the cell.
So, in this latter case, do not forget to remove the artificial
translation when processing the coordinates.

? ? ? ? ? ? ???Giovanni

============================================================
Giovanni La Penna - National research council (Cnr)
Institute for chemistry of organo-metallic compounds (Iccom)
via Madonna del Piano 10,
I-50019 Sesto Fiorentino, Firenze, Italy
tel.: +39 055 522-5264, fax: +39 055 522-5203
e-mail: glapenna at iccom.cnr.it - http://www.iccom.cnr.it/lapenna
skype: giovannilapenna
============================================================

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum



      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110118/6566324b/attachment.htm 

From lapenna.giovanni at gmail.com  Tue Jan 18 18:32:41 2011
From: lapenna.giovanni at gmail.com (Giovanni La Penna)
Date: Tue, 18 Jan 2011 18:32:41 +0100
Subject: [Pw_forum] Mean Square Displacement (MSD) of atoms
In-Reply-To: <384982.12750.qm@web26503.mail.ukl.yahoo.com>
References: <alpine.LNX.2.00.1101181035470.13471@biurca.iccom.cnr.it>
	<384982.12750.qm@web26503.mail.ukl.yahoo.com>
Message-ID: <AANLkTikGiOJZ5yQA+JoqeOd1baXEPycbyKK9rzVMSVuB@mail.gmail.com>

>
> How to remove the artificial
> translation when processing the coordinates?
>
>
If boxc[] = a,b,c
of an orthorhombic cell and the origin is in 0,0,0
a piece of the C code for storing the variables to be
correlated in a molecular liquid at time t is:

         for(k=0;k<3;k++) {
          boxcm[k]=0.5*boxc[k];
         }

         for(im=0; im<nmol; im++) {
          for(ia=0; ia<natom; ia++) {
           for (k=0;k<3;k++,crdiold++) {
            dri=(*crdi-*crdiold);
            *crdiold=*crdi;
            if(dri >  boxcm[k]) (*jumppi)++;
            if(dri < -boxcm[k]) (*jumpmi)++;
            x = (*crdi++)-(*jumppi-*jumpmi)*boxc[k];
            *stor++ = x;
            jumppi++; jumpmi++;
           }
          }
         }

All arrays are nmol*natom*(x,y,z) arrays. stor is ndt*nmol*natom*(x,y,z),
where ndt is the number of points in the msqd.
The procedure of storing and correlating is that of Allen & Tildesley
book. In the Frenkel's book (Algorithm 8, the code at page 82) stor
corresponds to x0(i,t).
It can be adapted to an arbitrary cell, applying to dri the usual
cartesian-to-cell transformation. If co is the cell written in the xsf
snapshot
(PRIMVEC entry):

/* calculation of cell_to_cart (see wikipedia: Fractional coordinates) */
   a=sqrt(co[0]*co[0]+co[1]*co[1]+co[2]*co[2]);
   b=sqrt(co[3]*co[3]+co[4]*co[4]+co[5]*co[5]);
   c=sqrt(co[6]*co[6]+co[7]*co[7]+co[8]*co[8]);
   cos_alpha = (co[3]*co[6]+co[4]*co[7]+co[5]*co[8])/(b*c);
   cos_beta  = (co[0]*co[6]+co[1]*co[7]+co[2]*co[8])/(a*c);
   cos_gamma = (co[0]*co[3]+co[1]*co[4]+co[2]*co[5])/(a*b);
   sin_gamma = sqrt(1.-cos_gamma*cos_gamma);
   v = sqrt(1.-cos_gamma*cos_gamma
                -cos_alpha*cos_alpha
                -cos_beta*cos_beta
                +2.*cos_alpha*cos_beta*cos_gamma );
   cell_to_cart[1][1] = a;
   cell_to_cart[1][2] = 0.;
   cell_to_cart[1][3] = 0.;
   cell_to_cart[2][1] = b*cos_gamma;
   cell_to_cart[2][2] = b*sin_gamma;
   cell_to_cart[2][3] = 0.;
   cell_to_cart[3][1] = c*cos_beta;
   cell_to_cart[3][2] = c*(cos_alpha - cos_beta*cos_gamma)/sin_gamma;
   cell_to_cart[3][3] = c*v/sin_gamma;
   invert(cell_to_cart,3,3,cart_to_cell);

Once in fractional coordinates, the test on dri is made using 1/2.
I never had non-orthorhombic cells, I work with solution, so I did not
check the second part.
There are special cases where the test above is not safe, but they
should be very rare.

               Giovanni
============================================================
Giovanni La Penna - National research council (Cnr)
Institute for chemistry of organo-metallic compounds (Iccom)
via Madonna del Piano 10,
I-50019 Sesto Fiorentino, Firenze, Italy
tel.: +39 055 522-5264, fax: +39 055 522-5203
e-mail: glapenna at iccom.cnr.it - http://www.iccom.cnr.it/lapenna
skype: giovannilapenna
============================================================
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110118/2a902753/attachment-0001.htm 

From giannozz at democritos.it  Tue Jan 18 22:57:17 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Tue, 18 Jan 2011 22:57:17 +0100
Subject: [Pw_forum] missing imaginary frequencies
In-Reply-To: <4D34925C.3070801@cornell.edu>
References: <C7E4C539C6BC3043905FB7667E7900472552A7A842@MBXC.exchange.cornell.edu>
	<97563.55449.qm@web65703.mail.ac4.yahoo.com>
	<4D34925C.3070801@cornell.edu>
Message-ID: <845524E4-BD83-47A5-91D4-C271A776E0DB@democritos.it>


On Jan 17, 2011, at 20:02 , Andrea Salguero wrote:

> the problem is not in the phonon dispersion but in the calculation  
> of the
> frequency at Z point, other calculations show there is an  
> instability at that
> point, which is observed in the phonon dispersion I have obtained  
> with PWscf
> code as well. However, I don't get imaginary frequencies when  
> calculating the
> frequencies only at that point.

very strange. If the Z point is in the wavevector grid used to calculate
interatomic force constants in real space, you should get the same
results from the single and the complete calculation. If not, there can
be a small difference, but nothing more than a small difference, if
everything is properly done

Paolo
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222





From giannozz at democritos.it  Tue Jan 18 23:05:44 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Tue, 18 Jan 2011 23:05:44 +0100
Subject: [Pw_forum] pseudopotential generation warning: wfc 5 2 not
	converged
In-Reply-To: <AANLkTi=dYTkVfsrbSRmSeJfqZjaCM0LTCGgTsb9knLdw@mail.gmail.com>
References: <AANLkTi=dYTkVfsrbSRmSeJfqZjaCM0LTCGgTsb9knLdw@mail.gmail.com>
Message-ID: <A9BC1E93-EE2C-4B59-A7FA-B3734A280684@democritos.it>


On Jan 18, 2011, at 2:28 , Fen Hong wrote:

>  warning: wfc  5 2 not converged
>  warning: wfc  5 1 not converged
>  warning: wfc  4 3 not converged
>  warning: wfc  5 2 not converged
>  warning: wfc  6 0 not converged
>  warning: wfc  6 1 not converged
> How can I fix this problem?

it is not a problem. In the initial stages of self-consistency, it may
happen that one or a few orbitals do not converge (the code cannot
locate with sufficient accuracy their energy). Often as self-consistency
proceeds this doesn't happen any longer. Look at the line in the output:
      eps = 3.2E-16  iter = 36
This tells you that scf has converged. If energy levels are negative
and wavefunctions are sufficiently localized, you can safely forget
about those  messages.

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222





From nakhmanson at anl.gov  Tue Jan 18 23:12:08 2011
From: nakhmanson at anl.gov (Serge Nakhmanson)
Date: Tue, 18 Jan 2011 16:12:08 -0600
Subject: [Pw_forum] missing imaginary frequencies
In-Reply-To: <845524E4-BD83-47A5-91D4-C271A776E0DB@democritos.it>
References: <C7E4C539C6BC3043905FB7667E7900472552A7A842@MBXC.exchange.cornell.edu>	<97563.55449.qm@web65703.mail.ac4.yahoo.com>	<4D34925C.3070801@cornell.edu>
	<845524E4-BD83-47A5-91D4-C271A776E0DB@democritos.it>
Message-ID: <4D361038.2050300@anl.gov>

My advice would be to recheck, for an individual k-point calculation,
that the point you think is Z is actually Z in QE's units, which are
*not* crystal units. E.g., for a tetragonal P4mm system with c/a != 1,
Z will not be [0,0,1/2], but something else, depending on the c/a ratio.

This problem does not come up in phonon-dispersion calculations, since
there the k-point grid is generated automatically (and correctly, as
one would hope), so that Z is always what it should be.

S.

Paolo Giannozzi wrote:
> On Jan 17, 2011, at 20:02 , Andrea Salguero wrote:
> 
>> the problem is not in the phonon dispersion but in the calculation  
>> of the
>> frequency at Z point, other calculations show there is an  
>> instability at that
>> point, which is observed in the phonon dispersion I have obtained  
>> with PWscf
>> code as well. However, I don't get imaginary frequencies when  
>> calculating the
>> frequencies only at that point.
> 
> very strange. If the Z point is in the wavevector grid used to calculate
> interatomic force constants in real space, you should get the same
> results from the single and the complete calculation. If not, there can
> be a small difference, but nothing more than a small difference, if
> everything is properly done
> 
> Paolo


-- 
*********************************************************
  Serge M. Nakhmanson               phone: (630) 252-5205
  Assistant Scientist                 fax: (630) 252-4798
  MSD-212, Rm. C-224
  Argonne National Laboratory
  9700 S. Cass Ave.
  Argonne, IL 60439
*********************************************************

From eyvaz_isaev at yahoo.com  Wed Jan 19 00:40:41 2011
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Tue, 18 Jan 2011 15:40:41 -0800 (PST)
Subject: [Pw_forum] missing imaginary frequencies
In-Reply-To: <4D361038.2050300@anl.gov>
References: <C7E4C539C6BC3043905FB7667E7900472552A7A842@MBXC.exchange.cornell.edu>
	<97563.55449.qm@web65703.mail.ac4.yahoo.com>
	<4D34925C.3070801@cornell.edu>
	<845524E4-BD83-47A5-91D4-C271A776E0DB@democritos.it>
	<4D361038.2050300@anl.gov>
Message-ID: <219926.5449.qm@web65712.mail.ac4.yahoo.com>

Well, let me add a few words to this issue.

>This problem does not come up in phonon-dispersion calculations, since
>there the k-point grid is generated automatically (and correctly, as
>one would hope), so that Z is always what it should be.


If one uses PlotPhon utility, yes, of course, the c/a ratio is properly 
accounted for  

for phonons along G-Z.
So, (0,0,0.5) is not a real q-point (for c/a=1 only), it should be 
(0,0,0.5*a/c). 

In my practice, I never got such kind surprise, except a case when I got large 
imaginary frequencies, but restarting the job fixed this problem, that, most 
likely, 

was due to a system error.

Bests,
Eyvaz.  

-------------------------------------------------------------------
Prof. Eyvaz Isaev, 
Department of Physics, Chemistry, and Biology (IFM), Linkoping University, 
Sweden 

Theoretical Physics Department, Moscow State Institute of Steel & Alloys, 
Russia, 

isaev at ifm.liu.se, eyvaz_isaev at yahoo.com



----- Original Message ----
From: Serge Nakhmanson <nakhmanson at anl.gov>
To: PWSCF Forum <pw_forum at pwscf.org>
Sent: Tue, January 18, 2011 11:12:08 PM
Subject: Re: [Pw_forum] missing imaginary frequencies

My advice would be to recheck, for an individual k-point calculation,
that the point you think is Z is actually Z in QE's units, which are
*not* crystal units. E.g., for a tetragonal P4mm system with c/a != 1,
Z will not be [0,0,1/2], but something else, depending on the c/a ratio.

This problem does not come up in phonon-dispersion calculations, since
there the k-point grid is generated automatically (and correctly, as
one would hope), so that Z is always what it should be.

S.

Paolo Giannozzi wrote:
> On Jan 17, 2011, at 20:02 , Andrea Salguero wrote:
> 
>> the problem is not in the phonon dispersion but in the calculation  
>> of the
>> frequency at Z point, other calculations show there is an  
>> instability at that
>> point, which is observed in the phonon dispersion I have obtained  
>> with PWscf
>> code as well. However, I don't get imaginary frequencies when  
>> calculating the
>> frequencies only at that point.
> 
> very strange. If the Z point is in the wavevector grid used to calculate
> interatomic force constants in real space, you should get the same
> results from the single and the complete calculation. If not, there can
> be a small difference, but nothing more than a small difference, if
> everything is properly done
> 
> Paolo


-- 
*********************************************************
  Serge M. Nakhmanson               phone: (630) 252-5205
  Assistant Scientist                 fax: (630) 252-4798
  MSD-212, Rm. C-224
  Argonne National Laboratory
  9700 S. Cass Ave.
  Argonne, IL 60439
*********************************************************
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum



      

From gm030212 at gmail.com  Wed Jan 19 03:02:18 2011
From: gm030212 at gmail.com (Fen Hong)
Date: Wed, 19 Jan 2011 11:02:18 +0900
Subject: [Pw_forum] pseudopotential generation warning: wfc 5 2 not
	converged
In-Reply-To: <A9BC1E93-EE2C-4B59-A7FA-B3734A280684@democritos.it>
References: <AANLkTi=dYTkVfsrbSRmSeJfqZjaCM0LTCGgTsb9knLdw@mail.gmail.com>
	<A9BC1E93-EE2C-4B59-A7FA-B3734A280684@democritos.it>
Message-ID: <AANLkTine+GN7a7CFPGSSfB3s5F_NTiQV43FipokULTGr@mail.gmail.com>

Dear Giannozzi,
Thank you very much.
Actually, this warning not only show up at the beginning, also after the
pseudo potential generated.
"     ------------------- End of pseudopotential generation
-------------------

 warning: wfc  5 2 not converged
 warning: wfc  5 1 not converged
 warning: wfc  4 3 not converged
 warning: wfc  5 2 not converged
 warning: wfc  6 0 not converged
 warning: wfc  6 1 not converged
     --------------------------- All-electron run
----------------------------
"
By the way, How can I check whether the wavefunctions are sufficiently
localized or not.
And I did not get the line "eps = 3.2E-16  iter = 36"

Regards,
Gao Min
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110119/4a03dc7b/attachment.htm 

From gm030212 at gmail.com  Wed Jan 19 04:20:35 2011
From: gm030212 at gmail.com (Fen Hong)
Date: Wed, 19 Jan 2011 12:20:35 +0900
Subject: [Pw_forum] The total magnetization of Au atom is 0? what's wrong?
Message-ID: <AANLkTik-7-AxutMH2maQ1SmV9TBq3KHkvoa7x+AtAemN@mail.gmail.com>

Dear all,
I am going to calculate the total magnetization  of Au atom by
norm-conserving pseudopotential.
The total magnetization I got is 0 not 1 (I supposed).
What/s the reason, the pseudopotential or the input?
I paste the pseudopotential's input and calculation's input here. I will be
very appreciate if anyone can give me some tips.Thank you very much.
&CONTROL
  calculation    = "relax",
  prefix         = "Au-60"
  nstep          = 500,
  pseudo_dir   =
  outdir       =
/
&SYSTEM
  ibrav                  = 4,
  celldm(1)              = 33.123112,
  celldm(3)              = 1.42628937, !a=25Ang
  nat                    = 1,
  ntyp                   = 1,
  ecutwfc                = 60.0D0,
  nspin                  = 2,
  starting_magnetization(1) = 0.5,
  occupations      = "smearing",
  degauss          = 0.05,
/
&ELECTRONS
  conv_thr    = 1.0D-8,
  mixing_beta = 0.3D0,
  electron_maxstep = 400,
/
&IONS
  ds                = 1.D-8,
/
ATOMIC_SPECIES
Au 196.96655    Au-wc.UPF
ATOMIC_POSITIONS { angstrom }
Au          3.755923000      7.951333000      7.475759000
K_POINTS {gamma}

The pseusopotential input.
 &input
    atom='Au',
    config='[Xe] 4f14 5d10 6s1 6p0',
    iswitch=3,
    dft='wc'
    rlderiv=3.0, nld=3, eminld=-3.0, emaxld=+2.0
 /
 &inputp
   lloc=0,
   pseudotype=2,
   zval = 11,
   file_pseudopw='Au-wc.UPF',
   tm = .true.
 /
3
6P  2  1  0.00  -0.10 3.30  3.30
5D  3  2 10.00  0.00  1.90  1.90
6S  1  0  1.00  0.00  2.40  2.40
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110119/07142703/attachment.htm 

From giannozz at democritos.it  Wed Jan 19 09:05:48 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Wed, 19 Jan 2011 09:05:48 +0100
Subject: [Pw_forum] pseudopotential generation warning: wfc 5 2 not
	converged
In-Reply-To: <AANLkTine+GN7a7CFPGSSfB3s5F_NTiQV43FipokULTGr@mail.gmail.com>
References: <AANLkTi=dYTkVfsrbSRmSeJfqZjaCM0LTCGgTsb9knLdw@mail.gmail.com>
	<A9BC1E93-EE2C-4B59-A7FA-B3734A280684@democritos.it>
	<AANLkTine+GN7a7CFPGSSfB3s5F_NTiQV43FipokULTGr@mail.gmail.com>
Message-ID: <48719324-B24E-49E4-BFCD-025EC566E3EE@democritos.it>


On Jan 19, 2011, at 3:02 , Fen Hong wrote:

> Actually, this warning not only show up at the beginning, also  
> after the pseudo potential generated.

of course it does, since the code repeats the scf calculation

> By the way, How can I check whether the wavefunctions are  
> sufficiently localized or not.

look at the values or <r> and <r^2> printed in output

> And I did not get the line "eps = 3.2E-16  iter = 36"

sure?

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222





From siyouber at yahoo.fr  Wed Jan 19 09:12:55 2011
From: siyouber at yahoo.fr (Bertrand SITAMTZE)
Date: Wed, 19 Jan 2011 08:12:55 +0000 (GMT)
Subject: [Pw_forum] Mean Square Displacement (MSD) of atoms
In-Reply-To: <AANLkTikGiOJZ5yQA+JoqeOd1baXEPycbyKK9rzVMSVuB@mail.gmail.com>
Message-ID: <780396.72582.qm@web26501.mail.ukl.yahoo.com>


Dear Giovanni
thanks for your help.

I will try it before I get you back.

Thanks once again


--- En date de?: Mar 18.1.11, Giovanni La Penna <lapenna.giovanni at gmail.com> a ?crit?:

De: Giovanni La Penna <lapenna.giovanni at gmail.com>
Objet: Re: [Pw_forum] Mean Square Displacement (MSD) of atoms
?: "PWSCF Forum" <pw_forum at pwscf.org>
Date: Mardi 18 janvier 2011, 18h32


How to remove the artificial
translation when processing the coordinates?


If boxc[] = a,b,c
of an orthorhombic cell and the origin is in 0,0,0
a piece of the C code for storing the variables to be

correlated in a molecular liquid at time t is:

???????? for(k=0;k<3;k++) {
????????? boxcm[k]=0.5*boxc[k];
???????? }

???????? for(im=0; im<nmol; im++) {
????????? for(ia=0; ia<natom; ia++) {

?????????? for (k=0;k<3;k++,crdiold++) {
??????????? dri=(*crdi-*crdiold);
??????????? *crdiold=*crdi;
??????????? if(dri >? boxcm[k]) (*jumppi)++;
??????????? if(dri < -boxcm[k]) (*jumpmi)++;
??????????? x = (*crdi++)-(*jumppi-*jumpmi)*boxc[k];

??????????? *stor++ = x;
??????????? jumppi++; jumpmi++;
?????????? }
????????? }
???????? }

All arrays are nmol*natom*(x,y,z) arrays. stor is ndt*nmol*natom*(x,y,z),
where ndt is the number of points in the msqd.

The procedure of storing and correlating is that of Allen & Tildesley
book. In the Frenkel's book (Algorithm 8, the code at page 82) stor corresponds to x0(i,t).
It can be adapted to an arbitrary cell, applying to dri the usual cartesian-to-cell transformation. If co is the cell written in the xsf snapshot

(PRIMVEC entry):

/* calculation of cell_to_cart (see wikipedia: Fractional coordinates) */
?? a=sqrt(co[0]*co[0]+co[1]*co[1]+co[2]*co[2]);
?? b=sqrt(co[3]*co[3]+co[4]*co[4]+co[5]*co[5]);
?? c=sqrt(co[6]*co[6]+co[7]*co[7]+co[8]*co[8]);

?? cos_alpha = (co[3]*co[6]+co[4]*co[7]+co[5]*co[8])/(b*c);
?? cos_beta? = (co[0]*co[6]+co[1]*co[7]+co[2]*co[8])/(a*c);
?? cos_gamma = (co[0]*co[3]+co[1]*co[4]+co[2]*co[5])/(a*b);
?? sin_gamma = sqrt(1.-cos_gamma*cos_gamma);

?? v = sqrt(1.-cos_gamma*cos_gamma
??????????????? -cos_alpha*cos_alpha
??????????????? -cos_beta*cos_beta
??????????????? +2.*cos_alpha*cos_beta*cos_gamma );
?? cell_to_cart[1][1] = a;
?? cell_to_cart[1][2] = 0.;

?? cell_to_cart[1][3] = 0.;
?? cell_to_cart[2][1] = b*cos_gamma;
?? cell_to_cart[2][2] = b*sin_gamma;
?? cell_to_cart[2][3] = 0.;
?? cell_to_cart[3][1] = c*cos_beta;
?? cell_to_cart[3][2] = c*(cos_alpha - cos_beta*cos_gamma)/sin_gamma;

?? cell_to_cart[3][3] = c*v/sin_gamma;
?? invert(cell_to_cart,3,3,cart_to_cell);

Once in fractional coordinates, the test on dri is made using 1/2.
I never had non-orthorhombic cells, I work with solution, so I did not

check the second part.
There are special cases where the test above is not safe, but they
should be very rare.

?????????????? Giovanni
============================================================
Giovanni La Penna - National research council (Cnr)

Institute for chemistry of organo-metallic compounds (Iccom)
via Madonna del Piano 10,
I-50019 Sesto Fiorentino, Firenze, Italy
tel.: +39 055 522-5264, fax: +39 055 522-5203
e-mail: glapenna at iccom.cnr.it - http://www.iccom.cnr.it/lapenna

skype: giovannilapenna
============================================================


-----La pi?ce jointe associ?e suit-----

_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum



      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110119/274b15d4/attachment-0001.htm 

From nkxirainbow at gmail.com  Wed Jan 19 09:27:29 2011
From: nkxirainbow at gmail.com (xirainbow)
Date: Wed, 19 Jan 2011 16:27:29 +0800
Subject: [Pw_forum] Wrong effective charges in AFM insulator using "zue"
Message-ID: <AANLkTikqey1qPo3mH42dOKeu6u2r90j0WVQWaKL1t5Gi@mail.gmail.com>

In 4.2.1 manual, it is said that:*If .zue=true.is an alternative
algorithm, different from the default one (if trans .and. epsil ) The
results should be the same within numerical noise.*

*However, I get wrong "effective charges" in zue=true in AFM insulator
CaMnO3 with **4.2.1*
***These two Mn atoms are the same except antiparallel spin.*
*In "epsil+trans", effective charges of Mn1=7.79, Mn2=7.78;*
*In "zue"             , effective charges of Mn1=3.1,   Mn2=51.2;*

I will describe my calculation procedure using *4.2.1* in short.
1:  I do scf calculation in scf.in
*restart_mode  = 'from_scratch'*
*occupations   = 'smearing'*
*smearing      = 'gauss'*
*degauss       = 0.002*
*starting_magnetization(1) = 1*
*starting_magnetization(2) = -1*
*starting_magnetization(3) = 0*
*starting_magnetization(4) = 0*

2: I do a scf calculation  in scf.in
*restart_mode  = 'restart'*
*occupations               = 'fixed'*
*nspin                     = 2*
*tot_magnetization         = 0*

3: I do ph calculation with
*
zue         = .TRUE. !the same with epsil and trans = TRUE
(In this condition, effective charges of Mn1=3.1,   Mn2=51.2;)
or with:
epsil       = .TRUE. , trans       = .TRUE.
*
(In this condition *, *effective charges of Mn1=7.79, Mn2=7.78;)

(The reason is why I restart scf is below:
"starting_magnetization" must be used with "smearing". However, "smearing"
will give a metal result. Effective charges can not be calculated for metal.
But, CaMnO3 is really a insulator AFM.
"occupations=fixed" can get a insulator result. However it must used with
"tot_magnetization". If I use "tot_magnetization=0", I will get a PM no AFM
state.
In the end, I use "smearing"+"starting_magnetization" to get a AFM metal.
Then I use "fixed"+"tot_magnetization" to get a AFM insulator.
*Is there any other good method to get a AFM insulator?*)


The following my script for "*zue= .TRUE *"
And I have attached output file of "*zue= .TRUE *" in accessary.  Thanks:)

#*********************************************
# scf-antimag-smearing
cat>scf.in<<EOF
for vc-relax
&CONTROL
calculation   = 'scf'
title         = 'G-10-scf'
verbosity     = 'high'
restart_mode  = 'from_scratch'
wf_collect    = .FALSE.
tstress       = .TRUE.
tprnfor       = .TRUE.
prefix        = 'G-10-scf'
etot_conv_thr = 1.0e-4
forc_conv_thr = 1.0e-3
disk_io       = 'low'
pseudo_dir    = './'
/

&SYSTEM
ibrav         = 2
celldm        = 14.20419765
nat           = 10
ntyp          = 4
nbnd          = 50
ecutwfc       = 70
ecutrho       = 560
nosym         = .FALSE.
!nosym_evc     = .TRUE.
!noinv         = .TRUE.
occupations   = 'smearing'
smearing      = 'gauss'
degauss       = 0.002
starting_magnetization(1) = 1
starting_magnetization(2) = -1
starting_magnetization(3) = 0
starting_magnetization(4) = 0
!occupations               = 'fixed'
nspin                     = 2
!tot_magnetization         = 0
/

&ELECTRONS
electron_maxstep  = 100
conv_thr          = 1.0e-7
mixing_mode       = 'plain'
mixing_beta       = 0.7
mixing_ndim       = 8
diagonalization   = 'david'
diago_david_ndim  = 4
/

ATOMIC_SPECIES
 Mn1 55  Mn.pbe-sp-van.UPF
 Mn2 55  Mn.pbe-sp-van.UPF
 Ca  40  Ca.pbe-nsp-van.UPF
 O  16  O.pbe-rrkjus.UPF

ATOMIC_POSITIONS {crystal}
 Mn1 0.00    0.00    0.00
 Mn2 0.50    0.50    0.50
 Ca  0.25    0.25    0.25
 Ca  0.75    0.75    0.75
 O   0.75    0.25    0.75
 O   0.25    0.75    0.25
 O   0.75    0.75    0.25
 O   0.25    0.25    0.75
 O   0.25    0.75    0.75
 O   0.75    0.25    0.25


K_POINTS {automatic}
6 6 6 0 0 0
EOF
./dopw <scf.in >G-scf-10-smearing.out

# scf-antimag-insulator
cat>scf.in<<EOF
for vc-relax
&CONTROL
calculation   = 'scf'
title         = 'G-10-scf'
verbosity     = 'high'
restart_mode  = 'restart'
wf_collect    = .FALSE.
tstress       = .TRUE.
tprnfor       = .TRUE.
prefix        = 'G-10-scf'
etot_conv_thr = 1.0e-4
forc_conv_thr = 1.0e-3
disk_io       = 'low'
pseudo_dir    = './'
/

&SYSTEM
ibrav         = 2
celldm        = ${lattic_parameter} !bohr
nat           = 10
ntyp          = 4
nbnd          = 50
ecutwfc       = 70
ecutrho       = 560
nosym         = .FALSE.
!nosym_evc     = .TRUE.
!noinv         = .TRUE.
!occupations   = 'smearing'
!smearing      = 'gauss'
!degauss       = 0.002
!starting_magnetization(1) = 1
!starting_magnetization(2) = -1
!starting_magnetization(3) = 0
!starting_magnetization(4) = 0
occupations               = 'fixed'
nspin                     = 2
tot_magnetization         = 0
/

&ELECTRONS
electron_maxstep  = 100
conv_thr          = 1.0e-7
mixing_mode       = 'plain'
mixing_beta       = 0.7
mixing_ndim       = 8
diagonalization   = 'david'
diago_david_ndim  = 4
/

ATOMIC_SPECIES
 Mn1 55  Mn.pbe-sp-van.UPF
 Mn2 55  Mn.pbe-sp-van.UPF
 Ca  40  Ca.pbe-nsp-van.UPF
 O  16  O.pbe-rrkjus.UPF

ATOMIC_POSITIONS {crystal}
 Mn1 0.00    0.00    0.00
 Mn2 0.50    0.50    0.50
 Ca  0.25    0.25    0.25
 Ca  0.75    0.75    0.75
 O   0.75    0.25    0.75
 O   0.25    0.75    0.25
 O   0.75    0.75    0.25
 O   0.25    0.25    0.75
 O   0.25    0.75    0.75
 O   0.75    0.25    0.25


K_POINTS {automatic}
6 6 6 0 0 0
EOF
./dopw <scf.in >G-scf-10-insulator.out

#for phonon-antimag
cat>ph.in <<EOF
for phonon
&INPUTPH
amass(1)    = 55
amass(2)    = 55
amass(3)    = 40
amass(4)    = 16
outdir      = "./"
prefix      = 'G-10-scf' !must be the same with scf
ldisp       = .FALSE.
niter_ph    = 100
tr2_ph      = 1.0e-12
alpha_mix(1)= 0.7
nmix_ph     = 4
iverbosity  = 1
fildyn      = 'matdyn'
!epsil       = .TRUE. !Do not set epsil to .true. for metallic system or
q/=0
!trans       = .TRUE. !if trans .and. epsil effective charges are calculated
zue         = .TRUE. !the same with epsil and trans = TRUE
/
0.0 0.0 0.0
EOF

./doph <ph.in >G-ph-10.out
done
#*********************************************

-- 
____________________________________
Hui Wang
School of physics, Fudan University, Shanghai, China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110119/0bff5c39/attachment-0001.htm 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: output.rar
Type: application/rar
Size: 28147 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110119/0bff5c39/attachment-0001.rar 

From dalcorso at sissa.it  Wed Jan 19 09:41:54 2011
From: dalcorso at sissa.it (Andrea Dal Corso)
Date: Wed, 19 Jan 2011 09:41:54 +0100
Subject: [Pw_forum] Wrong effective charges in AFM insulator using "zue"
In-Reply-To: <AANLkTikqey1qPo3mH42dOKeu6u2r90j0WVQWaKL1t5Gi@mail.gmail.com>
References: <AANLkTikqey1qPo3mH42dOKeu6u2r90j0WVQWaKL1t5Gi@mail.gmail.com>
Message-ID: <1295426514.32101.6.camel@ulisse.cm.sissa.it>


On Wed, 2011-01-19 at 16:27 +0800, xirainbow wrote:
> In 4.2.1 manual, it is said that:If .zue=true.is an alternative
> algorithm, different from the default one (if trans .and. epsil ) The
> results should be the same within numerical noise.
> 
> 
> However, I get wrong "effective charges" in zue=true in AFM insulator
> CaMnO3 with 4.2.1
> These two Mn atoms are the same except antiparallel spin.
> In "epsil+trans", effective charges of Mn1=7.79, Mn2=7.78;
> In "zue"             , effective charges of Mn1=3.1,   Mn2=51.2;
> 
> 
> I will describe my calculation procedure using 4.2.1 in short.
> 1:  I do scf calculation in scf.in
> restart_mode  = 'from_scratch'
> occupations   = 'smearing'
> smearing      = 'gauss'
> degauss       = 0.002
> starting_magnetization(1) = 1
> starting_magnetization(2) = -1
> starting_magnetization(3) = 0
> starting_magnetization(4) = 0
> 
> 
> 2: I do a scf calculation  in scf.in
> restart_mode  = 'restart'
> occupations               = 'fixed'
> nspin                     = 2
> tot_magnetization         = 0
> 
> 
> 3: I do ph calculation with 
> zue         = .TRUE. !the same with epsil and trans = TRUE
> (In this condition, effective charges of Mn1=3.1,   Mn2=51.2;)
> or with:
> epsil       = .TRUE. , trans       = .TRUE. 
> (In this condition , effective charges of Mn1=7.79, Mn2=7.78;)
> 
> 
> (The reason is why I restart scf is below: 
> "starting_magnetization" must be used with "smearing". However,
> "smearing" will give a metal result. Effective charges can not be
> calculated for metal. But, CaMnO3 is really a insulator AFM.
> "occupations=fixed" can get a insulator result. However it must used
> with "tot_magnetization". If I use "tot_magnetization=0", I will get a
> PM no AFM state.
> In the end, I use "smearing"+"starting_magnetization" to get a AFM
> metal. Then I use "fixed"+"tot_magnetization" to get a AFM insulator.
> Is there any other good method to get a AFM insulator?)

> 
> 
> 
> The following my script for "zue= .TRUE "
> And I have attached output file of "zue= .TRUE " in accessary.
> Thanks:)

The phonon with LSDA + constraint is not programmed. So it will not
work. If the AFM insulator is the ground state then you should obtain it
with noncolin=.true. without constraint. In this case ph.x at gamma
should work and you should get the correct effective charges. If not
please provide the complete input.

HTH,

Andrea



> 
> #*********************************************
> # scf-antimag-smearing
> cat>scf.in<<EOF
> for vc-relax
> &CONTROL
> calculation   = 'scf'
> title         = 'G-10-scf'
> verbosity     = 'high'
> restart_mode  = 'from_scratch'
> wf_collect    = .FALSE.
> tstress       = .TRUE.
> tprnfor       = .TRUE.
> prefix        = 'G-10-scf'
> etot_conv_thr = 1.0e-4
> forc_conv_thr = 1.0e-3
> disk_io       = 'low'
> pseudo_dir    = './'
> /
> 
> 
> &SYSTEM
> ibrav         = 2
> celldm        = 14.20419765
> nat           = 10
> ntyp          = 4
> nbnd          = 50
> ecutwfc       = 70
> ecutrho       = 560
> nosym         = .FALSE.
> !nosym_evc     = .TRUE.
> !noinv         = .TRUE.
> occupations   = 'smearing'
> smearing      = 'gauss'
> degauss       = 0.002
> starting_magnetization(1) = 1
> starting_magnetization(2) = -1
> starting_magnetization(3) = 0
> starting_magnetization(4) = 0
> !occupations               = 'fixed'
> nspin                     = 2
> !tot_magnetization         = 0
> /
> 
> 
> &ELECTRONS
> electron_maxstep  = 100
> conv_thr          = 1.0e-7
> mixing_mode       = 'plain'
> mixing_beta       = 0.7
> mixing_ndim       = 8
> diagonalization   = 'david'
> diago_david_ndim  = 4
> /
> 
> 
> ATOMIC_SPECIES
>  Mn1 55  Mn.pbe-sp-van.UPF
>  Mn2 55  Mn.pbe-sp-van.UPF
>  Ca  40  Ca.pbe-nsp-van.UPF
>  O  16  O.pbe-rrkjus.UPF
> 
> 
> ATOMIC_POSITIONS {crystal}
>  Mn1 0.00    0.00    0.00
>  Mn2 0.50    0.50    0.50
>  Ca  0.25    0.25    0.25
>  Ca  0.75    0.75    0.75
>  O   0.75    0.25    0.75
>  O   0.25    0.75    0.25
>  O   0.75    0.75    0.25
>  O   0.25    0.25    0.75
>  O   0.25    0.75    0.75
>  O   0.75    0.25    0.25
>  
> 
> 
> K_POINTS {automatic}
> 6 6 6 0 0 0
> EOF
> ./dopw <scf.in >G-scf-10-smearing.out
> 
> 
> # scf-antimag-insulator
> cat>scf.in<<EOF
> for vc-relax
> &CONTROL
> calculation   = 'scf'
> title         = 'G-10-scf'
> verbosity     = 'high'
> restart_mode  = 'restart'
> wf_collect    = .FALSE.
> tstress       = .TRUE.
> tprnfor       = .TRUE.
> prefix        = 'G-10-scf'
> etot_conv_thr = 1.0e-4
> forc_conv_thr = 1.0e-3
> disk_io       = 'low'
> pseudo_dir    = './'
> /
> 
> 
> &SYSTEM
> ibrav         = 2
> celldm        = ${lattic_parameter} !bohr
> nat           = 10
> ntyp          = 4
> nbnd          = 50
> ecutwfc       = 70
> ecutrho       = 560
> nosym         = .FALSE.
> !nosym_evc     = .TRUE.
> !noinv         = .TRUE.
> !occupations   = 'smearing'
> !smearing      = 'gauss'
> !degauss       = 0.002
> !starting_magnetization(1) = 1
> !starting_magnetization(2) = -1
> !starting_magnetization(3) = 0
> !starting_magnetization(4) = 0
> occupations               = 'fixed'
> nspin                     = 2
> tot_magnetization         = 0
> /
> 
> 
> &ELECTRONS
> electron_maxstep  = 100
> conv_thr          = 1.0e-7
> mixing_mode       = 'plain'
> mixing_beta       = 0.7
> mixing_ndim       = 8
> diagonalization   = 'david'
> diago_david_ndim  = 4
> /
> 
> 
> ATOMIC_SPECIES
>  Mn1 55  Mn.pbe-sp-van.UPF
>  Mn2 55  Mn.pbe-sp-van.UPF
>  Ca  40  Ca.pbe-nsp-van.UPF
>  O  16  O.pbe-rrkjus.UPF
> 
> 
> ATOMIC_POSITIONS {crystal}
>  Mn1 0.00    0.00    0.00
>  Mn2 0.50    0.50    0.50
>  Ca  0.25    0.25    0.25
>  Ca  0.75    0.75    0.75
>  O   0.75    0.25    0.75
>  O   0.25    0.75    0.25
>  O   0.75    0.75    0.25
>  O   0.25    0.25    0.75
>  O   0.25    0.75    0.75
>  O   0.75    0.25    0.25
>  
> 
> 
> K_POINTS {automatic}
> 6 6 6 0 0 0
> EOF
> ./dopw <scf.in >G-scf-10-insulator.out
> 
> 
> #for phonon-antimag
> cat>ph.in <<EOF
> for phonon
> &INPUTPH
> amass(1)    = 55
> amass(2)    = 55
> amass(3)    = 40
> amass(4)    = 16
> outdir      = "./"
> prefix      = 'G-10-scf' !must be the same with scf
> ldisp       = .FALSE.
> niter_ph    = 100
> tr2_ph      = 1.0e-12
> alpha_mix(1)= 0.7
> nmix_ph     = 4
> iverbosity  = 1
> fildyn      = 'matdyn'
> !epsil       = .TRUE. !Do not set epsil to .true. for metallic system
> or q/=0
> !trans       = .TRUE. !if trans .and. epsil effective charges are
> calculated
> zue         = .TRUE. !the same with epsil and trans = TRUE
> /
> 0.0 0.0 0.0
> EOF
> 
> 
> ./doph <ph.in >G-ph-10.out
> done
> #*********************************************
> 
> -- 
> ____________________________________
> Hui Wang
> School of physics, Fudan University, Shanghai, China
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it



From sks.jnc at gmail.com  Wed Jan 19 10:19:43 2011
From: sks.jnc at gmail.com (S. K. S.)
Date: Wed, 19 Jan 2011 10:19:43 +0100
Subject: [Pw_forum] Wrong effective charges in AFM insulator using "zue"
In-Reply-To: <1295426514.32101.6.camel@ulisse.cm.sissa.it>
References: <AANLkTikqey1qPo3mH42dOKeu6u2r90j0WVQWaKL1t5Gi@mail.gmail.com>
	<1295426514.32101.6.camel@ulisse.cm.sissa.it>
Message-ID: <AANLkTinvew4=2eKf5FJHEd0Yb+J1QCLykXLWLs3rsV61@mail.gmail.com>

  Dear Prof. Andrea Dal Corso,

  Thanks a lot for your helpful reply.

  I have further question, what one should do if the ground state is
  Ferromagnetic  (FM) INSULATOR ? Is there any way ?

Andrea wrote:
The phonon with LSDA + constraint is not programmed. So it will not
work. If the AFM insulator is the ground state then you should obtain it
with noncolin=.true. without constraint. In this case ph.x at gamma
should work and you should get the correct effective charges. If not
please provide the complete input.
*************************************************************************************

regards,
Saha SK
JNCASR
Bangalore 560012
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110119/896782b5/attachment.htm 

From dalcorso at sissa.it  Wed Jan 19 10:34:58 2011
From: dalcorso at sissa.it (Andrea Dal Corso)
Date: Wed, 19 Jan 2011 10:34:58 +0100
Subject: [Pw_forum] Wrong effective charges in AFM insulator using "zue"
In-Reply-To: <AANLkTinvew4=2eKf5FJHEd0Yb+J1QCLykXLWLs3rsV61@mail.gmail.com>
References: <AANLkTikqey1qPo3mH42dOKeu6u2r90j0WVQWaKL1t5Gi@mail.gmail.com>
	<1295426514.32101.6.camel@ulisse.cm.sissa.it>
	<AANLkTinvew4=2eKf5FJHEd0Yb+J1QCLykXLWLs3rsV61@mail.gmail.com>
Message-ID: <1295429698.32101.22.camel@ulisse.cm.sissa.it>


On Wed, 2011-01-19 at 10:19 +0100, S. K. S. wrote:
> 
>   Dear Prof. Andrea Dal Corso, 
> 
>   Thanks a lot for your helpful reply. 
> 
>   I have further question, what one should do if the ground state is 
>   Ferromagnetic  (FM) INSULATOR ? Is there any way ? 
> 
If the AFM state can be stabilized by symmetry, starting with opposite
starting magnetizations, then the phonon code should work. If you need a
constraint to stabilize the AFM ground state, then presently you cannot
do a phonon calculation.  

HTH,

Andrea




> Andrea wrote:
> The phonon with LSDA + constraint is not programmed. So it will not
> work. If the AFM insulator is the ground state then you should obtain
> it
> with noncolin=.true. without constraint. In this case ph.x at gamma
> should work and you should get the correct effective charges. If not
> please provide the complete input.
> *************************************************************************************
> 
> regards,
> Saha SK
> JNCASR
> Bangalore 560012
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it



From nkxirainbow at gmail.com  Wed Jan 19 10:37:30 2011
From: nkxirainbow at gmail.com (xirainbow)
Date: Wed, 19 Jan 2011 17:37:30 +0800
Subject: [Pw_forum] Wrong effective charges in AFM insulator using "zue"
In-Reply-To: <1295426514.32101.6.camel@ulisse.cm.sissa.it>
References: <AANLkTikqey1qPo3mH42dOKeu6u2r90j0WVQWaKL1t5Gi@mail.gmail.com>
	<1295426514.32101.6.camel@ulisse.cm.sissa.it>
Message-ID: <AANLkTinZiR32uLq+Qe9Z8kBnEnHG0a9JgFvFvZTg9+uk@mail.gmail.com>

Dear professor  Andrea Dal Corso:
Thank you for you quickly reply.
I follow your suggestion in scf calculation and add *noncolin= .TRUE.?*with
*occupations   = 'fixed'*
The calculated *absolute magnetization    =     0.01 Bohr mag/cell *in scf
output.
However in LSDA+smearing calculation, *absolute magnetization    =
5.68Bohr mag/cell
*.
The following is my scf.in. Is there anything wrong?
Thank you very much:)

&CONTROL
calculation   = 'scf'
title         = 'G-10-scf'
verbosity     = 'high'
restart_mode  = 'from_scratch'
wf_collect    = .FALSE.
tstress       = .TRUE.
tprnfor       = .TRUE.
prefix        = 'G-10-scf'
etot_conv_thr = 1.0e-4
forc_conv_thr = 1.0e-3
disk_io       = 'low'
pseudo_dir    = '~/espresso-4.2.1/pseudo'
/

&SYSTEM
ibrav         = 2
celldm        = 14.20419765 !bohr
nat           = 10
ntyp          = 4
ecutwfc       = 70
ecutrho       = 560
nbnd          = 100
nosym         = .FALSE.
occupations   = 'fixed'
noncolin      = .TRUE.
/

&ELECTRONS
electron_maxstep  = 100
conv_thr          = 1.0e-7
mixing_mode       = 'plain'
mixing_beta       = 0.7
mixing_ndim       = 8
diagonalization   = 'david'
diago_david_ndim  = 4
/

ATOMIC_SPECIES
 Mn1 55  Mn.pbe-sp-van.UPF
 Mn2 55  Mn.pbe-sp-van.UPF
 Ca  40  Ca.pbe-nsp-van.UPF
 O  16  O.pbe-rrkjus.UPF

ATOMIC_POSITIONS {crystal}
 Mn1 0.00    0.00    0.00
 Mn2 0.50    0.50    0.50
 Ca  0.25    0.25    0.25
 Ca  0.75    0.75    0.75
 O   0.75    0.25    0.75
 O   0.25    0.75    0.25
 O   0.75    0.75    0.25
 O   0.25    0.25    0.75
 O   0.25    0.75    0.75
 O   0.75    0.25    0.25


K_POINTS {automatic}
6 6 6 0 0 0



On Wed, Jan 19, 2011 at 4:41 PM, Andrea Dal Corso <dalcorso at sissa.it> wrote:

>
> On Wed, 2011-01-19 at 16:27 +0800, xirainbow wrote:
> > In 4.2.1 manual, it is said that:If .zue=true.is an alternative
> > algorithm, different from the default one (if trans .and. epsil ) The
> > results should be the same within numerical noise.
> >
> >
> > However, I get wrong "effective charges" in zue=true in AFM insulator
> > CaMnO3 with 4.2.1
> > These two Mn atoms are the same except antiparallel spin.
> > In "epsil+trans", effective charges of Mn1=7.79, Mn2=7.78;
> > In "zue"             , effective charges of Mn1=3.1,   Mn2=51.2;
> >
> >
> > I will describe my calculation procedure using 4.2.1 in short.
> > 1:  I do scf calculation in scf.in
> > restart_mode  = 'from_scratch'
> > occupations   = 'smearing'
> > smearing      = 'gauss'
> > degauss       = 0.002
> > starting_magnetization(1) = 1
> > starting_magnetization(2) = -1
> > starting_magnetization(3) = 0
> > starting_magnetization(4) = 0
> >
> >
> > 2: I do a scf calculation  in scf.in
> > restart_mode  = 'restart'
> > occupations               = 'fixed'
> > nspin                     = 2
> > tot_magnetization         = 0
> >
> >
> > 3: I do ph calculation with
> > zue         = .TRUE. !the same with epsil and trans = TRUE
> > (In this condition, effective charges of Mn1=3.1,   Mn2=51.2;)
> > or with:
> > epsil       = .TRUE. , trans       = .TRUE.
> > (In this condition , effective charges of Mn1=7.79, Mn2=7.78;)
> >
> >
> > (The reason is why I restart scf is below:
> > "starting_magnetization" must be used with "smearing". However,
> > "smearing" will give a metal result. Effective charges can not be
> > calculated for metal. But, CaMnO3 is really a insulator AFM.
> > "occupations=fixed" can get a insulator result. However it must used
> > with "tot_magnetization". If I use "tot_magnetization=0", I will get a
> > PM no AFM state.
> > In the end, I use "smearing"+"starting_magnetization" to get a AFM
> > metal. Then I use "fixed"+"tot_magnetization" to get a AFM insulator.
> > Is there any other good method to get a AFM insulator?)
>
> >
> >
> >
> > The following my script for "zue= .TRUE "
> > And I have attached output file of "zue= .TRUE " in accessary.
> > Thanks:)
>
> The phonon with LSDA + constraint is not programmed. So it will not
> work. If the AFM insulator is the ground state then you should obtain it
> with noncolin=.true. without constraint. In this case ph.x at gamma
> should work and you should get the correct effective charges. If not
> please provide the complete input.
>
> HTH,
>
> Andrea
>
>
>
> >
> > #*********************************************
> > # scf-antimag-smearing
> > cat>scf.in<<EOF
> > for vc-relax
> > &CONTROL
> > calculation   = 'scf'
> > title         = 'G-10-scf'
> > verbosity     = 'high'
> > restart_mode  = 'from_scratch'
> > wf_collect    = .FALSE.
> > tstress       = .TRUE.
> > tprnfor       = .TRUE.
> > prefix        = 'G-10-scf'
> > etot_conv_thr = 1.0e-4
> > forc_conv_thr = 1.0e-3
> > disk_io       = 'low'
> > pseudo_dir    = './'
> > /
> >
> >
> > &SYSTEM
> > ibrav         = 2
> > celldm        = 14.20419765
> > nat           = 10
> > ntyp          = 4
> > nbnd          = 50
> > ecutwfc       = 70
> > ecutrho       = 560
> > nosym         = .FALSE.
> > !nosym_evc     = .TRUE.
> > !noinv         = .TRUE.
> > occupations   = 'smearing'
> > smearing      = 'gauss'
> > degauss       = 0.002
> > starting_magnetization(1) = 1
> > starting_magnetization(2) = -1
> > starting_magnetization(3) = 0
> > starting_magnetization(4) = 0
> > !occupations               = 'fixed'
> > nspin                     = 2
> > !tot_magnetization         = 0
> > /
> >
> >
> > &ELECTRONS
> > electron_maxstep  = 100
> > conv_thr          = 1.0e-7
> > mixing_mode       = 'plain'
> > mixing_beta       = 0.7
> > mixing_ndim       = 8
> > diagonalization   = 'david'
> > diago_david_ndim  = 4
> > /
> >
> >
> > ATOMIC_SPECIES
> >  Mn1 55  Mn.pbe-sp-van.UPF
> >  Mn2 55  Mn.pbe-sp-van.UPF
> >  Ca  40  Ca.pbe-nsp-van.UPF
> >  O  16  O.pbe-rrkjus.UPF
> >
> >
> > ATOMIC_POSITIONS {crystal}
> >  Mn1 0.00    0.00    0.00
> >  Mn2 0.50    0.50    0.50
> >  Ca  0.25    0.25    0.25
> >  Ca  0.75    0.75    0.75
> >  O   0.75    0.25    0.75
> >  O   0.25    0.75    0.25
> >  O   0.75    0.75    0.25
> >  O   0.25    0.25    0.75
> >  O   0.25    0.75    0.75
> >  O   0.75    0.25    0.25
> >
> >
> >
> > K_POINTS {automatic}
> > 6 6 6 0 0 0
> > EOF
> > ./dopw <scf.in >G-scf-10-smearing.out
> >
> >
> > # scf-antimag-insulator
> > cat>scf.in<<EOF
> > for vc-relax
> > &CONTROL
> > calculation   = 'scf'
> > title         = 'G-10-scf'
> > verbosity     = 'high'
> > restart_mode  = 'restart'
> > wf_collect    = .FALSE.
> > tstress       = .TRUE.
> > tprnfor       = .TRUE.
> > prefix        = 'G-10-scf'
> > etot_conv_thr = 1.0e-4
> > forc_conv_thr = 1.0e-3
> > disk_io       = 'low'
> > pseudo_dir    = './'
> > /
> >
> >
> > &SYSTEM
> > ibrav         = 2
> > celldm        = ${lattic_parameter} !bohr
> > nat           = 10
> > ntyp          = 4
> > nbnd          = 50
> > ecutwfc       = 70
> > ecutrho       = 560
> > nosym         = .FALSE.
> > !nosym_evc     = .TRUE.
> > !noinv         = .TRUE.
> > !occupations   = 'smearing'
> > !smearing      = 'gauss'
> > !degauss       = 0.002
> > !starting_magnetization(1) = 1
> > !starting_magnetization(2) = -1
> > !starting_magnetization(3) = 0
> > !starting_magnetization(4) = 0
> > occupations               = 'fixed'
> > nspin                     = 2
> > tot_magnetization         = 0
> > /
> >
> >
> > &ELECTRONS
> > electron_maxstep  = 100
> > conv_thr          = 1.0e-7
> > mixing_mode       = 'plain'
> > mixing_beta       = 0.7
> > mixing_ndim       = 8
> > diagonalization   = 'david'
> > diago_david_ndim  = 4
> > /
> >
> >
> > ATOMIC_SPECIES
> >  Mn1 55  Mn.pbe-sp-van.UPF
> >  Mn2 55  Mn.pbe-sp-van.UPF
> >  Ca  40  Ca.pbe-nsp-van.UPF
> >  O  16  O.pbe-rrkjus.UPF
> >
> >
> > ATOMIC_POSITIONS {crystal}
> >  Mn1 0.00    0.00    0.00
> >  Mn2 0.50    0.50    0.50
> >  Ca  0.25    0.25    0.25
> >  Ca  0.75    0.75    0.75
> >  O   0.75    0.25    0.75
> >  O   0.25    0.75    0.25
> >  O   0.75    0.75    0.25
> >  O   0.25    0.25    0.75
> >  O   0.25    0.75    0.75
> >  O   0.75    0.25    0.25
> >
> >
> >
> > K_POINTS {automatic}
> > 6 6 6 0 0 0
> > EOF
> > ./dopw <scf.in >G-scf-10-insulator.out
> >
> >
> > #for phonon-antimag
> > cat>ph.in <<EOF
> > for phonon
> > &INPUTPH
> > amass(1)    = 55
> > amass(2)    = 55
> > amass(3)    = 40
> > amass(4)    = 16
> > outdir      = "./"
> > prefix      = 'G-10-scf' !must be the same with scf
> > ldisp       = .FALSE.
> > niter_ph    = 100
> > tr2_ph      = 1.0e-12
> > alpha_mix(1)= 0.7
> > nmix_ph     = 4
> > iverbosity  = 1
> > fildyn      = 'matdyn'
> > !epsil       = .TRUE. !Do not set epsil to .true. for metallic system
> > or q/=0
> > !trans       = .TRUE. !if trans .and. epsil effective charges are
> > calculated
> > zue         = .TRUE. !the same with epsil and trans = TRUE
> > /
> > 0.0 0.0 0.0
> > EOF
> >
> >
> > ./doph <ph.in >G-ph-10.out
> > done
> > #*********************************************
> >
> > --
> > ____________________________________
> > Hui Wang
> > School of physics, Fudan University, Shanghai, China
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> --
> Andrea Dal Corso                    Tel. 0039-040-3787428
> SISSA, Via Bonomea 265              Fax. 0039-040-3787249
> I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
____________________________________
Hui Wang
School of physics, Fudan University, Shanghai, China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110119/da8e7f1d/attachment-0001.htm 

From dalcorso at sissa.it  Wed Jan 19 11:28:00 2011
From: dalcorso at sissa.it (Andrea Dal Corso)
Date: Wed, 19 Jan 2011 11:28:00 +0100
Subject: [Pw_forum] Wrong effective charges in AFM insulator using "zue"
In-Reply-To: <AANLkTinZiR32uLq+Qe9Z8kBnEnHG0a9JgFvFvZTg9+uk@mail.gmail.com>
References: <AANLkTikqey1qPo3mH42dOKeu6u2r90j0WVQWaKL1t5Gi@mail.gmail.com>
	<1295426514.32101.6.camel@ulisse.cm.sissa.it>
	<AANLkTinZiR32uLq+Qe9Z8kBnEnHG0a9JgFvFvZTg9+uk@mail.gmail.com>
Message-ID: <1295432880.32101.34.camel@ulisse.cm.sissa.it>


On Wed, 2011-01-19 at 17:37 +0800, xirainbow wrote:
> Dear professor  Andrea Dal Corso:
> Thank you for you quickly reply.
> I follow your suggestion in scf calculation and add noncolin= .TRUE.?
> with occupations   = 'fixed'
> The calculated absolute magnetization    =     0.01 Bohr mag/cell in
> scf output. 
> However in LSDA+smearing calculation, absolute magnetization    =
>  5.68 Bohr mag/cell.
> The following is my scf.in. Is there anything wrong?
> Thank you very much:)
> 
> 
> &CONTROL
> calculation   = 'scf'
> title         = 'G-10-scf'
> verbosity     = 'high'
> restart_mode  = 'from_scratch'
> wf_collect    = .FALSE.
> tstress       = .TRUE.
> tprnfor       = .TRUE.
> prefix        = 'G-10-scf'
> etot_conv_thr = 1.0e-4
> forc_conv_thr = 1.0e-3
> disk_io       = 'low'
> pseudo_dir    = '~/espresso-4.2.1/pseudo'
> /
> 
> 
> &SYSTEM
> ibrav         = 2
> celldm        = 14.20419765 !bohr
> nat           = 10
> ntyp          = 4
> ecutwfc       = 70
> ecutrho       = 560
> nbnd          = 100
> nosym         = .FALSE.
> occupations   = 'fixed'
> noncolin      = .TRUE.

Please add the starting magnetizations...

Andrea


> /
> 
> 
> &ELECTRONS
> electron_maxstep  = 100
> conv_thr          = 1.0e-7
> mixing_mode       = 'plain'
> mixing_beta       = 0.7
> mixing_ndim       = 8
> diagonalization   = 'david'
> diago_david_ndim  = 4
> /
> 
> 
> ATOMIC_SPECIES
>  Mn1 55  Mn.pbe-sp-van.UPF
>  Mn2 55  Mn.pbe-sp-van.UPF
>  Ca  40  Ca.pbe-nsp-van.UPF
>  O  16  O.pbe-rrkjus.UPF
> 
> 
> ATOMIC_POSITIONS {crystal}
>  Mn1 0.00    0.00    0.00
>  Mn2 0.50    0.50    0.50
>  Ca  0.25    0.25    0.25
>  Ca  0.75    0.75    0.75
>  O   0.75    0.25    0.75
>  O   0.25    0.75    0.25
>  O   0.75    0.75    0.25
>  O   0.25    0.25    0.75
>  O   0.25    0.75    0.75
>  O   0.75    0.25    0.25
> 
> 
> 
> 
> K_POINTS {automatic}
> 6 6 6 0 0 0
> 
> 
> 
> 
> 
> On Wed, Jan 19, 2011 at 4:41 PM, Andrea Dal Corso <dalcorso at sissa.it>
> wrote:
>         
>         
>         On Wed, 2011-01-19 at 16:27 +0800, xirainbow wrote:
>         > In 4.2.1 manual, it is said that:If .zue=true.is an
>         alternative
>         > algorithm, different from the default one (if trans .and.
>         epsil ) The
>         > results should be the same within numerical noise.
>         >
>         >
>         > However, I get wrong "effective charges" in zue=true in AFM
>         insulator
>         > CaMnO3 with 4.2.1
>         > These two Mn atoms are the same except antiparallel spin.
>         > In "epsil+trans", effective charges of Mn1=7.79, Mn2=7.78;
>         > In "zue"             , effective charges of Mn1=3.1,
>         Mn2=51.2;
>         >
>         >
>         > I will describe my calculation procedure using 4.2.1 in
>         short.
>         > 1:  I do scf calculation in scf.in
>         > restart_mode  = 'from_scratch'
>         > occupations   = 'smearing'
>         > smearing      = 'gauss'
>         > degauss       = 0.002
>         > starting_magnetization(1) = 1
>         > starting_magnetization(2) = -1
>         > starting_magnetization(3) = 0
>         > starting_magnetization(4) = 0
>         >
>         >
>         > 2: I do a scf calculation  in scf.in
>         > restart_mode  = 'restart'
>         > occupations               = 'fixed'
>         > nspin                     = 2
>         > tot_magnetization         = 0
>         >
>         >
>         > 3: I do ph calculation with
>         > zue         = .TRUE. !the same with epsil and trans = TRUE
>         > (In this condition, effective charges of Mn1=3.1,
>         Mn2=51.2;)
>         > or with:
>         > epsil       = .TRUE. , trans       = .TRUE.
>         > (In this condition , effective charges of Mn1=7.79,
>         Mn2=7.78;)
>         >
>         >
>         > (The reason is why I restart scf is below:
>         > "starting_magnetization" must be used with "smearing".
>         However,
>         > "smearing" will give a metal result. Effective charges can
>         not be
>         > calculated for metal. But, CaMnO3 is really a insulator AFM.
>         > "occupations=fixed" can get a insulator result. However it
>         must used
>         > with "tot_magnetization". If I use "tot_magnetization=0", I
>         will get a
>         > PM no AFM state.
>         > In the end, I use "smearing"+"starting_magnetization" to get
>         a AFM
>         > metal. Then I use "fixed"+"tot_magnetization" to get a AFM
>         insulator.
>         > Is there any other good method to get a AFM insulator?)
>         
>         >
>         >
>         >
>         > The following my script for "zue= .TRUE "
>         > And I have attached output file of "zue= .TRUE " in
>         accessary.
>         > Thanks:)
>         
>         
>         The phonon with LSDA + constraint is not programmed. So it
>         will not
>         work. If the AFM insulator is the ground state then you should
>         obtain it
>         with noncolin=.true. without constraint. In this case ph.x at
>         gamma
>         should work and you should get the correct effective charges.
>         If not
>         please provide the complete input.
>         
>         HTH,
>         
>         Andrea 
>         
>         
>         
>         
>         >
>         > #*********************************************
>         > # scf-antimag-smearing
>         > cat>scf.in<<EOF
>         > for vc-relax
>         > &CONTROL
>         > calculation   = 'scf'
>         > title         = 'G-10-scf'
>         > verbosity     = 'high'
>         > restart_mode  = 'from_scratch'
>         > wf_collect    = .FALSE.
>         > tstress       = .TRUE.
>         > tprnfor       = .TRUE.
>         > prefix        = 'G-10-scf'
>         > etot_conv_thr = 1.0e-4
>         > forc_conv_thr = 1.0e-3
>         > disk_io       = 'low'
>         > pseudo_dir    = './'
>         > /
>         >
>         >
>         > &SYSTEM
>         > ibrav         = 2
>         > celldm        = 14.20419765
>         > nat           = 10
>         > ntyp          = 4
>         > nbnd          = 50
>         > ecutwfc       = 70
>         > ecutrho       = 560
>         > nosym         = .FALSE.
>         > !nosym_evc     = .TRUE.
>         > !noinv         = .TRUE.
>         > occupations   = 'smearing'
>         > smearing      = 'gauss'
>         > degauss       = 0.002
>         > starting_magnetization(1) = 1
>         > starting_magnetization(2) = -1
>         > starting_magnetization(3) = 0
>         > starting_magnetization(4) = 0
>         > !occupations               = 'fixed'
>         > nspin                     = 2
>         > !tot_magnetization         = 0
>         > /
>         >
>         >
>         > &ELECTRONS
>         > electron_maxstep  = 100
>         > conv_thr          = 1.0e-7
>         > mixing_mode       = 'plain'
>         > mixing_beta       = 0.7
>         > mixing_ndim       = 8
>         > diagonalization   = 'david'
>         > diago_david_ndim  = 4
>         > /
>         >
>         >
>         > ATOMIC_SPECIES
>         >  Mn1 55  Mn.pbe-sp-van.UPF
>         >  Mn2 55  Mn.pbe-sp-van.UPF
>         >  Ca  40  Ca.pbe-nsp-van.UPF
>         >  O  16  O.pbe-rrkjus.UPF
>         >
>         >
>         > ATOMIC_POSITIONS {crystal}
>         >  Mn1 0.00    0.00    0.00
>         >  Mn2 0.50    0.50    0.50
>         >  Ca  0.25    0.25    0.25
>         >  Ca  0.75    0.75    0.75
>         >  O   0.75    0.25    0.75
>         >  O   0.25    0.75    0.25
>         >  O   0.75    0.75    0.25
>         >  O   0.25    0.25    0.75
>         >  O   0.25    0.75    0.75
>         >  O   0.75    0.25    0.25
>         >
>         >
>         >
>         > K_POINTS {automatic}
>         > 6 6 6 0 0 0
>         > EOF
>         > ./dopw <scf.in >G-scf-10-smearing.out
>         >
>         >
>         > # scf-antimag-insulator
>         > cat>scf.in<<EOF
>         > for vc-relax
>         > &CONTROL
>         > calculation   = 'scf'
>         > title         = 'G-10-scf'
>         > verbosity     = 'high'
>         > restart_mode  = 'restart'
>         > wf_collect    = .FALSE.
>         > tstress       = .TRUE.
>         > tprnfor       = .TRUE.
>         > prefix        = 'G-10-scf'
>         > etot_conv_thr = 1.0e-4
>         > forc_conv_thr = 1.0e-3
>         > disk_io       = 'low'
>         > pseudo_dir    = './'
>         > /
>         >
>         >
>         > &SYSTEM
>         > ibrav         = 2
>         > celldm        = ${lattic_parameter} !bohr
>         > nat           = 10
>         > ntyp          = 4
>         > nbnd          = 50
>         > ecutwfc       = 70
>         > ecutrho       = 560
>         > nosym         = .FALSE.
>         > !nosym_evc     = .TRUE.
>         > !noinv         = .TRUE.
>         > !occupations   = 'smearing'
>         > !smearing      = 'gauss'
>         > !degauss       = 0.002
>         > !starting_magnetization(1) = 1
>         > !starting_magnetization(2) = -1
>         > !starting_magnetization(3) = 0
>         > !starting_magnetization(4) = 0
>         > occupations               = 'fixed'
>         > nspin                     = 2
>         > tot_magnetization         = 0
>         > /
>         >
>         >
>         > &ELECTRONS
>         > electron_maxstep  = 100
>         > conv_thr          = 1.0e-7
>         > mixing_mode       = 'plain'
>         > mixing_beta       = 0.7
>         > mixing_ndim       = 8
>         > diagonalization   = 'david'
>         > diago_david_ndim  = 4
>         > /
>         >
>         >
>         > ATOMIC_SPECIES
>         >  Mn1 55  Mn.pbe-sp-van.UPF
>         >  Mn2 55  Mn.pbe-sp-van.UPF
>         >  Ca  40  Ca.pbe-nsp-van.UPF
>         >  O  16  O.pbe-rrkjus.UPF
>         >
>         >
>         > ATOMIC_POSITIONS {crystal}
>         >  Mn1 0.00    0.00    0.00
>         >  Mn2 0.50    0.50    0.50
>         >  Ca  0.25    0.25    0.25
>         >  Ca  0.75    0.75    0.75
>         >  O   0.75    0.25    0.75
>         >  O   0.25    0.75    0.25
>         >  O   0.75    0.75    0.25
>         >  O   0.25    0.25    0.75
>         >  O   0.25    0.75    0.75
>         >  O   0.75    0.25    0.25
>         >
>         >
>         >
>         > K_POINTS {automatic}
>         > 6 6 6 0 0 0
>         > EOF
>         > ./dopw <scf.in >G-scf-10-insulator.out
>         >
>         >
>         > #for phonon-antimag
>         > cat>ph.in <<EOF
>         > for phonon
>         > &INPUTPH
>         > amass(1)    = 55
>         > amass(2)    = 55
>         > amass(3)    = 40
>         > amass(4)    = 16
>         > outdir      = "./"
>         > prefix      = 'G-10-scf' !must be the same with scf
>         > ldisp       = .FALSE.
>         > niter_ph    = 100
>         > tr2_ph      = 1.0e-12
>         > alpha_mix(1)= 0.7
>         > nmix_ph     = 4
>         > iverbosity  = 1
>         > fildyn      = 'matdyn'
>         > !epsil       = .TRUE. !Do not set epsil to .true. for
>         metallic system
>         > or q/=0
>         > !trans       = .TRUE. !if trans .and. epsil effective
>         charges are
>         > calculated
>         > zue         = .TRUE. !the same with epsil and trans = TRUE
>         > /
>         > 0.0 0.0 0.0
>         > EOF
>         >
>         >
>         > ./doph <ph.in >G-ph-10.out
>         > done
>         > #*********************************************
>         >
>         > --
>         > ____________________________________
>         > Hui Wang
>         > School of physics, Fudan University, Shanghai, China
>         
>         > _______________________________________________
>         > Pw_forum mailing list
>         > Pw_forum at pwscf.org
>         > http://www.democritos.it/mailman/listinfo/pw_forum
>         --
>         Andrea Dal Corso                    Tel. 0039-040-3787428
>         SISSA, Via Bonomea 265              Fax. 0039-040-3787249
>         I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it
>         
>         
>         _______________________________________________
>         Pw_forum mailing list
>         Pw_forum at pwscf.org
>         http://www.democritos.it/mailman/listinfo/pw_forum 
> 
> 
> 
> -- 
> ____________________________________
> Hui Wang
> School of physics, Fudan University, Shanghai, China
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it



From giuseppe.mattioli at mlib.ism.cnr.it  Wed Jan 19 08:42:53 2011
From: giuseppe.mattioli at mlib.ism.cnr.it (Giuseppe Mattioli)
Date: Wed, 19 Jan 2011 08:42:53 +0100
Subject: [Pw_forum] The total magnetization of Au atom is 0? what's
	wrong?
In-Reply-To: <AANLkTik-7-AxutMH2maQ1SmV9TBq3KHkvoa7x+AtAemN@mail.gmail.com>
References: <AANLkTik-7-AxutMH2maQ1SmV9TBq3KHkvoa7x+AtAemN@mail.gmail.com>
Message-ID: <201101190842.53833.giuseppe.mattioli@mlib.ism.cnr.it>

Dear Fen Hong

You have already asked the same question, do you?

So I can try to answer again...

First of all, do not forget to type your affiliation when posting in this 
forum, please.

Open shell calculations (even single atom calculations), can be quite tricky 
in a DFT framework, due to correlation errors (aka self-interaction errors).

Have a look at yourespresso/examples/example11 to improve your calculations

You may like to read Cohen A. J. et al. Science vol. 321 pag. 792 (2008). The 
authors expain very clearly some DFT failures due to correlation errors.

HTH

Yours

Giuseppe Mattioli

On Wednesday 19 January 2011 04:20:35 Fen Hong wrote:
> Dear all,
> I am going to calculate the total magnetization  of Au atom by
> norm-conserving pseudopotential.
> The total magnetization I got is 0 not 1 (I supposed).
> What/s the reason, the pseudopotential or the input?
> I paste the pseudopotential's input and calculation's input here. I will be
> very appreciate if anyone can give me some tips.Thank you very much.
> &CONTROL
>   calculation    = "relax",
>   prefix         = "Au-60"
>   nstep          = 500,
>   pseudo_dir   =
>   outdir       =
> /
> &SYSTEM
>   ibrav                  = 4,
>   celldm(1)              = 33.123112,
>   celldm(3)              = 1.42628937, !a=25Ang
>   nat                    = 1,
>   ntyp                   = 1,
>   ecutwfc                = 60.0D0,
>   nspin                  = 2,
>   starting_magnetization(1) = 0.5,
>   occupations      = "smearing",
>   degauss          = 0.05,
> /
> &ELECTRONS
>   conv_thr    = 1.0D-8,
>   mixing_beta = 0.3D0,
>   electron_maxstep = 400,
> /
> &IONS
>   ds                = 1.D-8,
> /
> ATOMIC_SPECIES
> Au 196.96655    Au-wc.UPF
> ATOMIC_POSITIONS { angstrom }
> Au          3.755923000      7.951333000      7.475759000
> K_POINTS {gamma}
>
> The pseusopotential input.
>  &input
>     atom='Au',
>     config='[Xe] 4f14 5d10 6s1 6p0',
>     iswitch=3,
>     dft='wc'
>     rlderiv=3.0, nld=3, eminld=-3.0, emaxld=+2.0
>  /
>  &inputp
>    lloc=0,
>    pseudotype=2,
>    zval = 11,
>    file_pseudopw='Au-wc.UPF',
>    tm = .true.
>  /
> 3
> 6P  2  1  0.00  -0.10 3.30  3.30
> 5D  3  2 10.00  0.00  1.90  1.90
> 6S  1  0  1.00  0.00  2.40  2.40



-- 
********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ?gaux en droits. Les distinctions sociales
ne peuvent ?tre fond?es que sur l'utilit? commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libert?,
la propri?t?, la s?ret? et la r?sistance ? l'oppression.
********************************************************

? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ?
? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? 
? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ?
? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ?
? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ?
? ?E-mail: <giuseppe.mattioli at ism.cnr.it>

From sks.jnc at gmail.com  Wed Jan 19 12:09:21 2011
From: sks.jnc at gmail.com (S. K. S.)
Date: Wed, 19 Jan 2011 12:09:21 +0100
Subject: [Pw_forum] Ferromagnetic Insulator is the Ground State
Message-ID: <AANLkTik0kMuVmKpkCgv4MahR-ms7TZcpASYMOsTncdSN@mail.gmail.com>

>   Dear Prof. Andrea Dal Corso,
>
>   Thanks a lot for your helpful reply.
>
>   I have further question, what one should do if the ground state is
>   Ferromagnetic  (FM) INSULATOR ? Is there any way ?
>
If the AFM state can be stabilized by symmetry, starting with opposite
starting magnetizations, then the phonon code should work. If you need a
constraint to stabilize the AFM ground state, then presently you cannot
do a phonon calculation.

HTH,

Dear Professor,

Thanks a lot for your kind reply. I am still a bit confused.
Is this your above reply implying that even if I get ferromagnetic
insulator as ground-state, then also I need to follow the above method
(which is
for ANTI-FERROMAGNETIC insulator) to estimate the Born-effective charges ?

Thanking you and with my best regards,
Saha SK
JNCASR
Bangalore 560012
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110119/a1d9e735/attachment.htm 

From gm030212 at gmail.com  Wed Jan 19 13:22:07 2011
From: gm030212 at gmail.com (Fen Hong)
Date: Wed, 19 Jan 2011 21:22:07 +0900
Subject: [Pw_forum] The total magnetization of Au atom is 0? what's
	wrong?
In-Reply-To: <201101190842.53833.giuseppe.mattioli@mlib.ism.cnr.it>
References: <AANLkTik-7-AxutMH2maQ1SmV9TBq3KHkvoa7x+AtAemN@mail.gmail.com>
	<201101190842.53833.giuseppe.mattioli@mlib.ism.cnr.it>
Message-ID: <AANLkTim3y3twVSS32SsQ5S_dTP_hoO85C8cBYTUaPz=c@mail.gmail.com>

Dear Mattioli   ?
I solve the problem, thank you very much.
There are too many mail in my mailbox, I did realize you have already
answered.
I am very sorry for that and thank you very much again.
Best wishes
GaoMin
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110119/35275ef4/attachment.htm 

From dalcorso at sissa.it  Wed Jan 19 15:25:00 2011
From: dalcorso at sissa.it (Andrea Dal Corso)
Date: Wed, 19 Jan 2011 15:25:00 +0100
Subject: [Pw_forum] Ferromagnetic Insulator is the Ground State
In-Reply-To: <AANLkTik0kMuVmKpkCgv4MahR-ms7TZcpASYMOsTncdSN@mail.gmail.com>
References: <AANLkTik0kMuVmKpkCgv4MahR-ms7TZcpASYMOsTncdSN@mail.gmail.com>
Message-ID: <1295447100.32101.71.camel@ulisse.cm.sissa.it>


On Wed, 2011-01-19 at 12:09 +0100, S. K. S. wrote:
> >   Dear Prof. Andrea Dal Corso,
> >
> >   Thanks a lot for your helpful reply.
> >
> >   I have further question, what one should do if the ground state is
> >   Ferromagnetic  (FM) INSULATOR ? Is there any way ?
> >
> If the AFM state can be stabilized by symmetry, starting with opposite
> starting magnetizations, then the phonon code should work. If you need
> a
> constraint to stabilize the AFM ground state, then presently you
> cannot
> do a phonon calculation.
> 
> HTH,
> 
> Dear Professor,
>  
> Thanks a lot for your kind reply. I am still a bit confused.
> Is this your above reply implying that even if I get ferromagnetic 
> insulator as ground-state, then also I need to follow the above method
> (which is 
> for ANTI-FERROMAGNETIC insulator) to estimate the Born-effective
> charges ?
> 

I never tried to use the phonon code in this case. Probably if you try
you will find some bug in the code, but it could be an interesting test.
Please let me know the result, or provide the example if it does not
work. 

Andrea



> Thanking you and with my best regards,
> Saha SK
> JNCASR
> Bangalore 560012
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it



From ls538 at cornell.edu  Wed Jan 19 16:55:51 2011
From: ls538 at cornell.edu (Andrea Salguero)
Date: Wed, 19 Jan 2011 10:55:51 -0500
Subject: [Pw_forum] missing imaginary frequencies
In-Reply-To: <4D361038.2050300@anl.gov>
References: <C7E4C539C6BC3043905FB7667E7900472552A7A842@MBXC.exchange.cornell.edu>	<97563.55449.qm@web65703.mail.ac4.yahoo.com>	<4D34925C.3070801@cornell.edu>	<845524E4-BD83-47A5-91D4-C271A776E0DB@democritos.it>
	<4D361038.2050300@anl.gov>
Message-ID: <4D370987.8080709@cornell.edu>

Dear Paolo and Serge,
thank you very much for your reply, that's it, in order to make the 
dispersion calculation I used Z=0,0,1/2 and used the same for the 
individual k-point calculation of my tetragonal system. After trying 
with z=0,0,c/a I got the correct results.
Best Regards,
andrea


Serge Nakhmanson wrote:
> My advice would be to recheck, for an individual k-point calculation,
> that the point you think is Z is actually Z in QE's units, which are
> *not* crystal units. E.g., for a tetragonal P4mm system with c/a != 1,
> Z will not be [0,0,1/2], but something else, depending on the c/a ratio.
>
> This problem does not come up in phonon-dispersion calculations, since
> there the k-point grid is generated automatically (and correctly, as
> one would hope), so that Z is always what it should be.
>
> S.
>
> Paolo Giannozzi wrote:
>   
>> On Jan 17, 2011, at 20:02 , Andrea Salguero wrote:
>>
>>     
>>> the problem is not in the phonon dispersion but in the calculation  
>>> of the
>>> frequency at Z point, other calculations show there is an  
>>> instability at that
>>> point, which is observed in the phonon dispersion I have obtained  
>>> with PWscf
>>> code as well. However, I don't get imaginary frequencies when  
>>> calculating the
>>> frequencies only at that point.
>>>       
>> very strange. If the Z point is in the wavevector grid used to calculate
>> interatomic force constants in real space, you should get the same
>> results from the single and the complete calculation. If not, there can
>> be a small difference, but nothing more than a small difference, if
>> everything is properly done
>>
>> Paolo
>>     
>
>
>   


From mohnish.iitk at gmail.com  Wed Jan 19 17:57:13 2011
From: mohnish.iitk at gmail.com (mohnish pandey)
Date: Wed, 19 Jan 2011 22:27:13 +0530
Subject: [Pw_forum] a question about MnSe
Message-ID: <AANLkTi=6t87Ondpery+0q_v-y9=9u2i3Hn7BBOy_ob4K@mail.gmail.com>

Dear QE users,
                           I am trying to do bulk calculations for MnSe in
rocksalt and wurtzite structure. Its has AFM ground state in rocksalt
structure but after checking convergence I am finding "rocksalt" structure
to be energetically higher than wurtzite structure. I am pasting my segments
of input and output files. Can anybody please help me in figuring out the
problem.

*INPUT FOR ROCKSALT*

&control
    calculation = 'vc-relax'
    restart_mode='restart',
    wf_collect = .true.
    prefix='mnse',
    pseudo_dir = '/home/mohnish/mnse-rocksalt-bulk',
    outdir='/home/mohnish/mnse-rocksalt-bulk',
    tprnfor = .true.,
    tstress=.true.
 /
 &system
    ibrav=  0, celldm(1)= 10.3026, nat=  4, ntyp= 3,
    ecutwfc = 40.0, ecutrho = 320.0,
    occupations='smearing', smearing='gauss', degauss=0.01,
    nspin=2,
    starting_magnetization(1)= 0.0,
    starting_magnetization(2)= 0.5,
    starting_magnetization(3)=-0.5,
 /
 &electrons
   diagonalization='david'
   mixing_mode = 'plain'
   mixing_beta = 0.4
   conv_thr = 1.0d-8
   startingpot = 'file'
   startingwfc = 'file'
 /
&IONS
  ion_dynamics='bfgs'
  trust_radius_max = 0.40
  trust_radius_ini = 0.20
/
&CELL
  cell_dynamics='bfgs',
/
ATOMIC_SPECIES
  Se  78.960 Se.pbe-van.UPF
  Mn1 54.938 Mn.pbe-sp-van_mit.UPF
  Mn2 54.938 Mn.pbe-sp-van_mit.UPF
CELL_PARAMETERS
0.50 0.50 1.00
0.50 1.00 0.50
1.00 0.50 0.50
ATOMIC_POSITIONS {crystal}
 Se  0.25 0.25 0.25
 Se  0.75 0.75 0.75
 Mn1 0.0  0.0  0.0
 Mn2 0.5  0.5  0.5
K_POINTS {automatic}
6 6 6 0 0 0

*OUTPUT FOR ROCKSALT*

 bfgs converged in   8 scf cycles and   4 bfgs steps
     (criteria: energy < 0.10E-03, force < 0.10E-02, cell < 0.50E+00)

     End of BFGS Geometry Optimization

     Final enthalpy =    -464.4688263706 Ry
Begin final coordinates
     new unit-cell volume =    533.55466 a.u.^3 (    79.06464 Ang^3 )

CELL_PARAMETERS (alat= 10.30260000)
   0.494008772   0.494008772   0.990589056
   0.494008772   0.990589056   0.494008772
   0.990589056   0.494008772   0.494008772

ATOMIC_POSITIONS (crystal)
Se       0.249999854   0.249999854   0.249999854
Se       0.750000146   0.750000146   0.750000146
Mn1      0.000000000   0.000000000   0.000000000
Mn2      0.500000000   0.500000000   0.500000000
End final coordinates

*INPUT FOR WURTZITE*

&control
    calculation = 'vc-relax',
    restart_mode='restart',
    verbosity = 'high'
    wf_collect = .true.
    outdir='/home/mohnish/mnse-wurtzite-bulk',
    pseudo_dir='/home/mohnish/mnse-wurtzite-bulk'
    prefix='mnse',
    tstress = .true.,
    tprnfor = .true.,
/
 &system
    ibrav=  4, a = 4.178, c = 6.783,nat= 4, ntyp= 3,
    ecutwfc =
40,ecutrho=320,occupations='smearing',degauss=0.01,smearing='gaussian',
    nspin =2,starting_magnetization(1)=0.5,starting_magnetization(2)= -0.5,
/
 &electrons
   diagonalization='david'
   mixing_mode = 'plain'
   mixing_beta = 0.4
   conv_thr = 1.0d-8
   startingpot = 'file'
   startingwfc = 'file'
 /
&IONS
  ion_dynamics='bfgs'
  trust_radius_max = 0.40
  trust_radius_ini = 0.20
/
&CELL
  cell_dynamics='bfgs',
/
ATOMIC_SPECIES
  Mn1 54.938 Mn.pbe-sp-van_mit.UPF
  Mn2 54.938 Mn.pbe-sp-van_mit.UPF
  Se  78.960 Se.pbe-van.UPF
ATOMIC_POSITIONS (crystal)
  Mn1  0.000000000  0.000000000000  0.000000000
  Mn2  0.333333333  0.666666666667  0.500000000
  Se   0.000000000  0.000000000000  0.345000000
  Se   0.333333333  0.666666666667  0.845000000
 K_POINTS (automatic)
 6 6 4 0 0 0

*OUTPUT FOR WURTZITE*

 End of BFGS Geometry Optimization

     Final enthalpy =    -464.4799667612 Ry
Begin final coordinates
     new unit-cell volume =    681.36082 a.u.^3 (   100.96726 Ang^3 )

CELL_PARAMETERS (alat=  7.89527578)
   1.001414763   0.000000000   0.000000000
  -0.500707382   0.867250625   0.000000000
   0.000000000   0.000000000   1.594103933

ATOMIC_POSITIONS (crystal)
Mn1      0.000000000   0.000000000  -0.014999731
Mn2      0.333333333   0.666666667   0.485592670
Se       0.000000000   0.000000000   0.359333481
Se       0.333333333   0.666666667   0.860073579
End final coordinates





-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
-----------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110119/0f16141c/attachment.htm 

From ttduyle at gmail.com  Wed Jan 19 18:19:34 2011
From: ttduyle at gmail.com (Duy Le)
Date: Wed, 19 Jan 2011 12:19:34 -0500
Subject: [Pw_forum] a question about MnSe
In-Reply-To: <AANLkTi=6t87Ondpery+0q_v-y9=9u2i3Hn7BBOy_ob4K@mail.gmail.com>
References: <AANLkTi=6t87Ondpery+0q_v-y9=9u2i3Hn7BBOy_ob4K@mail.gmail.com>
Message-ID: <AANLkTi=AT=sZbhDWHHpCCDXvHMwXdJERM9MSZGp13z5C@mail.gmail.com>

Did you check the k-mesh? Are 6 6 6 and 6 6 4 good for converged energy?
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



On Wed, Jan 19, 2011 at 11:57 AM, mohnish pandey <mohnish.iitk at gmail.com> wrote:
> Dear QE users,
> ?? ? ? ? ? ? ? ? ? ? ? ? ? I am trying to do bulk calculations for MnSe in
> rocksalt and wurtzite structure. Its has AFM ground state in rocksalt
> structure but after checking convergence I am finding "rocksalt" structure
> to be energetically higher than wurtzite structure. I am pasting my segments
> of input and output files. Can anybody please help me in figuring out the
> problem.
> INPUT FOR ROCKSALT
> &control
> ?? ?calculation = 'vc-relax'
> ?? ?restart_mode='restart',
> ?? ?wf_collect = .true.
> ?? ?prefix='mnse',
> ?? ?pseudo_dir = '/home/mohnish/mnse-rocksalt-bulk',
> ?? ?outdir='/home/mohnish/mnse-rocksalt-bulk',
> ?? ?tprnfor = .true.,
> ?? ?tstress=.true.
> ?/
> ?&system
> ?? ?ibrav= ?0, celldm(1)= 10.3026, nat= ?4, ntyp= 3,
> ?? ?ecutwfc = 40.0, ecutrho = 320.0,
> ?? ?occupations='smearing', smearing='gauss', degauss=0.01,
> ?? ?nspin=2,
> ?? ?starting_magnetization(1)= 0.0,
> ?? ?starting_magnetization(2)= 0.5,
> ?? ?starting_magnetization(3)=-0.5,
> ?/
> ?&electrons
> ?? diagonalization='david'
> ?? mixing_mode = 'plain'
> ?? mixing_beta = 0.4
> ?? conv_thr = 1.0d-8
> ?? startingpot = 'file'
> ?? startingwfc = 'file'
> ?/
> &IONS
> ??ion_dynamics='bfgs'
> ??trust_radius_max = 0.40
> ??trust_radius_ini = 0.20
> /
> &CELL
> ??cell_dynamics='bfgs',
> /
> ATOMIC_SPECIES
> ??Se ?78.960 Se.pbe-van.UPF
> ??Mn1 54.938 Mn.pbe-sp-van_mit.UPF
> ??Mn2 54.938 Mn.pbe-sp-van_mit.UPF
> CELL_PARAMETERS
> 0.50 0.50 1.00
> 0.50 1.00 0.50
> 1.00 0.50 0.50
> ATOMIC_POSITIONS {crystal}
> ?Se ?0.25 0.25 0.25
> ?Se ?0.75 0.75 0.75
> ?Mn1 0.0 ?0.0 ?0.0
> ?Mn2 0.5 ?0.5 ?0.5
> K_POINTS {automatic}
> 6 6 6 0 0 0
> OUTPUT?FOR ROCKSALT
> ?bfgs converged in ? 8 scf cycles and ? 4 bfgs steps
> ?? ? (criteria: energy < 0.10E-03, force < 0.10E-02, cell < 0.50E+00)
> ?? ? End of BFGS Geometry Optimization
> ?? ? Final enthalpy = ? ?-464.4688263706 Ry
> Begin final coordinates
> ?? ? new unit-cell volume = ? ?533.55466 a.u.^3 ( ? ?79.06464 Ang^3 )
> CELL_PARAMETERS (alat= 10.30260000)
> ?? 0.494008772 ? 0.494008772 ? 0.990589056
> ?? 0.494008772 ? 0.990589056 ? 0.494008772
> ?? 0.990589056 ? 0.494008772 ? 0.494008772
> ATOMIC_POSITIONS (crystal)
> Se ? ? ? 0.249999854 ? 0.249999854 ? 0.249999854
> Se ? ? ? 0.750000146 ? 0.750000146 ? 0.750000146
> Mn1 ? ? ?0.000000000 ? 0.000000000 ? 0.000000000
> Mn2 ? ? ?0.500000000 ? 0.500000000 ? 0.500000000
> End final coordinates
> INPUT FOR WURTZITE
> &control
> ?? ?calculation = 'vc-relax',
> ?? ?restart_mode='restart',
> ?? ?verbosity = 'high'
> ?? ?wf_collect = .true.
> ?? ?outdir='/home/mohnish/mnse-wurtzite-bulk',
> ?? ?pseudo_dir='/home/mohnish/mnse-wurtzite-bulk'
> ?? ?prefix='mnse',
> ?? ?tstress = .true.,
> ?? ?tprnfor = .true.,
> /
> ?&system
> ?? ?ibrav= ?4, a = 4.178, c = 6.783,nat= 4, ntyp= 3,
> ?? ?ecutwfc =
> 40,ecutrho=320,occupations='smearing',degauss=0.01,smearing='gaussian',
> ?? ?nspin =2,starting_magnetization(1)=0.5,starting_magnetization(2)= -0.5,
> /
> ?&electrons
> ?? diagonalization='david'
> ?? mixing_mode = 'plain'
> ?? mixing_beta = 0.4
> ?? conv_thr = 1.0d-8
> ?? startingpot = 'file'
> ?? startingwfc = 'file'
> ?/
> &IONS
> ??ion_dynamics='bfgs'
> ??trust_radius_max = 0.40
> ??trust_radius_ini = 0.20
> /
> &CELL
> ??cell_dynamics='bfgs',
> /
> ATOMIC_SPECIES
> ??Mn1 54.938 Mn.pbe-sp-van_mit.UPF
> ??Mn2 54.938 Mn.pbe-sp-van_mit.UPF
> ??Se ?78.960 Se.pbe-van.UPF
> ATOMIC_POSITIONS (crystal)
> ??Mn1 ?0.000000000 ?0.000000000000 ?0.000000000
> ??Mn2 ?0.333333333 ?0.666666666667 ?0.500000000
> ??Se ? 0.000000000 ?0.000000000000 ?0.345000000
> ??Se ? 0.333333333 ?0.666666666667 ?0.845000000
> ?K_POINTS (automatic)
> ?6 6 4 0 0 0
> OUTPUT FOR WURTZITE
> ?End of BFGS Geometry Optimization
> ?? ? Final enthalpy = ? ?-464.4799667612 Ry
> Begin final coordinates
> ?? ? new unit-cell volume = ? ?681.36082 a.u.^3 ( ? 100.96726 Ang^3 )
> CELL_PARAMETERS (alat= ?7.89527578)
> ?? 1.001414763 ? 0.000000000 ? 0.000000000
> ??-0.500707382 ? 0.867250625 ? 0.000000000
> ?? 0.000000000 ? 0.000000000 ? 1.594103933
> ATOMIC_POSITIONS (crystal)
> Mn1 ? ? ?0.000000000 ? 0.000000000 ?-0.014999731
> Mn2 ? ? ?0.333333333 ? 0.666666667 ? 0.485592670
> Se ? ? ? 0.000000000 ? 0.000000000 ? 0.359333481
> Se ? ? ? 0.333333333 ? 0.666666667 ? 0.860073579
> End final coordinates
>
>
>
>
> --
> Regards,
> MOHNISH,
> -----------------------------------------------------------------
> Mohnish Pandey
> Y6927262,5th Year dual degree student,
> Department of Chemical Engineering,
> IIT KANPUR, UP, INDIA
> -----------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>

From mohnish.iitk at gmail.com  Wed Jan 19 18:33:45 2011
From: mohnish.iitk at gmail.com (mohnish pandey)
Date: Wed, 19 Jan 2011 23:03:45 +0530
Subject: [Pw_forum] a question about MnSe
In-Reply-To: <AANLkTi=AT=sZbhDWHHpCCDXvHMwXdJERM9MSZGp13z5C@mail.gmail.com>
References: <AANLkTi=6t87Ondpery+0q_v-y9=9u2i3Hn7BBOy_ob4K@mail.gmail.com>
	<AANLkTi=AT=sZbhDWHHpCCDXvHMwXdJERM9MSZGp13z5C@mail.gmail.com>
Message-ID: <AANLkTiknONut9PAx7az9bUq6_XymJQfSjdNaw6uh6=BH@mail.gmail.com>

Dear Duy,
                    I have checked the k-mesh convergence as well as
convergence with respect to ecut.

On Wed, Jan 19, 2011 at 10:49 PM, Duy Le <ttduyle at gmail.com> wrote:

> Did you check the k-mesh? Are 6 6 6 and 6 6 4 good for converged energy?
> --------------------------------------------------
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
>
> "Men don't need hand to do things"
>
>
>
> On Wed, Jan 19, 2011 at 11:57 AM, mohnish pandey <mohnish.iitk at gmail.com>
> wrote:
> > Dear QE users,
> >                            I am trying to do bulk calculations for MnSe
> in
> > rocksalt and wurtzite structure. Its has AFM ground state in rocksalt
> > structure but after checking convergence I am finding "rocksalt"
> structure
> > to be energetically higher than wurtzite structure. I am pasting my
> segments
> > of input and output files. Can anybody please help me in figuring out the
> > problem.
> > INPUT FOR ROCKSALT
> > &control
> >     calculation = 'vc-relax'
> >     restart_mode='restart',
> >     wf_collect = .true.
> >     prefix='mnse',
> >     pseudo_dir = '/home/mohnish/mnse-rocksalt-bulk',
> >     outdir='/home/mohnish/mnse-rocksalt-bulk',
> >     tprnfor = .true.,
> >     tstress=.true.
> >  /
> >  &system
> >     ibrav=  0, celldm(1)= 10.3026, nat=  4, ntyp= 3,
> >     ecutwfc = 40.0, ecutrho = 320.0,
> >     occupations='smearing', smearing='gauss', degauss=0.01,
> >     nspin=2,
> >     starting_magnetization(1)= 0.0,
> >     starting_magnetization(2)= 0.5,
> >     starting_magnetization(3)=-0.5,
> >  /
> >  &electrons
> >    diagonalization='david'
> >    mixing_mode = 'plain'
> >    mixing_beta = 0.4
> >    conv_thr = 1.0d-8
> >    startingpot = 'file'
> >    startingwfc = 'file'
> >  /
> > &IONS
> >   ion_dynamics='bfgs'
> >   trust_radius_max = 0.40
> >   trust_radius_ini = 0.20
> > /
> > &CELL
> >   cell_dynamics='bfgs',
> > /
> > ATOMIC_SPECIES
> >   Se  78.960 Se.pbe-van.UPF
> >   Mn1 54.938 Mn.pbe-sp-van_mit.UPF
> >   Mn2 54.938 Mn.pbe-sp-van_mit.UPF
> > CELL_PARAMETERS
> > 0.50 0.50 1.00
> > 0.50 1.00 0.50
> > 1.00 0.50 0.50
> > ATOMIC_POSITIONS {crystal}
> >  Se  0.25 0.25 0.25
> >  Se  0.75 0.75 0.75
> >  Mn1 0.0  0.0  0.0
> >  Mn2 0.5  0.5  0.5
> > K_POINTS {automatic}
> > 6 6 6 0 0 0
> > OUTPUT FOR ROCKSALT
> >  bfgs converged in   8 scf cycles and   4 bfgs steps
> >      (criteria: energy < 0.10E-03, force < 0.10E-02, cell < 0.50E+00)
> >      End of BFGS Geometry Optimization
> >      Final enthalpy =    -464.4688263706 Ry
> > Begin final coordinates
> >      new unit-cell volume =    533.55466 a.u.^3 (    79.06464 Ang^3 )
> > CELL_PARAMETERS (alat= 10.30260000)
> >    0.494008772   0.494008772   0.990589056
> >    0.494008772   0.990589056   0.494008772
> >    0.990589056   0.494008772   0.494008772
> > ATOMIC_POSITIONS (crystal)
> > Se       0.249999854   0.249999854   0.249999854
> > Se       0.750000146   0.750000146   0.750000146
> > Mn1      0.000000000   0.000000000   0.000000000
> > Mn2      0.500000000   0.500000000   0.500000000
> > End final coordinates
> > INPUT FOR WURTZITE
> > &control
> >     calculation = 'vc-relax',
> >     restart_mode='restart',
> >     verbosity = 'high'
> >     wf_collect = .true.
> >     outdir='/home/mohnish/mnse-wurtzite-bulk',
> >     pseudo_dir='/home/mohnish/mnse-wurtzite-bulk'
> >     prefix='mnse',
> >     tstress = .true.,
> >     tprnfor = .true.,
> > /
> >  &system
> >     ibrav=  4, a = 4.178, c = 6.783,nat= 4, ntyp= 3,
> >     ecutwfc =
> > 40,ecutrho=320,occupations='smearing',degauss=0.01,smearing='gaussian',
> >     nspin =2,starting_magnetization(1)=0.5,starting_magnetization(2)=
> -0.5,
> > /
> >  &electrons
> >    diagonalization='david'
> >    mixing_mode = 'plain'
> >    mixing_beta = 0.4
> >    conv_thr = 1.0d-8
> >    startingpot = 'file'
> >    startingwfc = 'file'
> >  /
> > &IONS
> >   ion_dynamics='bfgs'
> >   trust_radius_max = 0.40
> >   trust_radius_ini = 0.20
> > /
> > &CELL
> >   cell_dynamics='bfgs',
> > /
> > ATOMIC_SPECIES
> >   Mn1 54.938 Mn.pbe-sp-van_mit.UPF
> >   Mn2 54.938 Mn.pbe-sp-van_mit.UPF
> >   Se  78.960 Se.pbe-van.UPF
> > ATOMIC_POSITIONS (crystal)
> >   Mn1  0.000000000  0.000000000000  0.000000000
> >   Mn2  0.333333333  0.666666666667  0.500000000
> >   Se   0.000000000  0.000000000000  0.345000000
> >   Se   0.333333333  0.666666666667  0.845000000
> >  K_POINTS (automatic)
> >  6 6 4 0 0 0
> > OUTPUT FOR WURTZITE
> >  End of BFGS Geometry Optimization
> >      Final enthalpy =    -464.4799667612 Ry
> > Begin final coordinates
> >      new unit-cell volume =    681.36082 a.u.^3 (   100.96726 Ang^3 )
> > CELL_PARAMETERS (alat=  7.89527578)
> >    1.001414763   0.000000000   0.000000000
> >   -0.500707382   0.867250625   0.000000000
> >    0.000000000   0.000000000   1.594103933
> > ATOMIC_POSITIONS (crystal)
> > Mn1      0.000000000   0.000000000  -0.014999731
> > Mn2      0.333333333   0.666666667   0.485592670
> > Se       0.000000000   0.000000000   0.359333481
> > Se       0.333333333   0.666666667   0.860073579
> > End final coordinates
> >
> >
> >
> >
> > --
> > Regards,
> > MOHNISH,
> > -----------------------------------------------------------------
> > Mohnish Pandey
> > Y6927262,5th Year dual degree student,
> > Department of Chemical Engineering,
> > IIT KANPUR, UP, INDIA
> > -----------------------------------------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
-----------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110119/172d0b2a/attachment-0001.htm 

From Michael.Mehl at nrl.navy.mil  Wed Jan 19 19:22:44 2011
From: Michael.Mehl at nrl.navy.mil (Mike Mehl)
Date: Wed, 19 Jan 2011 13:22:44 -0500
Subject: [Pw_forum] a question about MnSe
In-Reply-To: <AANLkTi=6t87Ondpery+0q_v-y9=9u2i3Hn7BBOy_ob4K@mail.gmail.com>
References: <AANLkTi=6t87Ondpery+0q_v-y9=9u2i3Hn7BBOy_ob4K@mail.gmail.com>
Message-ID: <4D372BF4.50102@nrl.navy.mil>

Two things:

First,

Having atoms designated Mn1 and Mn2 reduces the symmetry from Fm(3-)m 
(cubic rocksalt) to R(-3)m (rhombohedral), which is why you see a 
rhombohedral lattice in the output for the rocksalt structure.

Second,

What answer do you get when you use the primitive cell for the Rocksalt 
structure, rather than one that looks rhombohedral?

CELL_PARAMETERS (cubic)
  0.0 0.5 0.5
  0.5 0.0 0.5
  0.5 0.5 0.0

ATOMIC_POSITIONS (crystal)
Se       0.00 0.00 0.00
Mn       0.50 0.50 0.50


On 01/19/2011 11:57 AM, mohnish pandey wrote:
> Dear QE users,
>                             I am trying to do bulk calculations for MnSe
> in rocksalt and wurtzite structure. Its has AFM ground state in rocksalt
> structure but after checking convergence I am finding "rocksalt"
> structure to be energetically higher than wurtzite structure. I am
> pasting my segments of input and output files. Can anybody please help
> me in figuring out the problem.
>
> *INPUT FOR ROCKSALT*
>
> &control
>      calculation = 'vc-relax'
>      restart_mode='restart',
>      wf_collect = .true.
>      prefix='mnse',
>      pseudo_dir = '/home/mohnish/mnse-rocksalt-bulk',
>      outdir='/home/mohnish/mnse-rocksalt-bulk',
>      tprnfor = .true.,
>      tstress=.true.
>   /
> &system
>      ibrav=  0, celldm(1)= 10.3026, nat=  4, ntyp= 3,
>      ecutwfc = 40.0, ecutrho = 320.0,
>      occupations='smearing', smearing='gauss', degauss=0.01,
>      nspin=2,
>      starting_magnetization(1)= 0.0,
>      starting_magnetization(2)= 0.5,
>      starting_magnetization(3)=-0.5,
>   /
> &electrons
>     diagonalization='david'
>     mixing_mode = 'plain'
>     mixing_beta = 0.4
>     conv_thr = 1.0d-8
>     startingpot = 'file'
>     startingwfc = 'file'
>   /
> &IONS
>    ion_dynamics='bfgs'
>    trust_radius_max = 0.40
>    trust_radius_ini = 0.20
> /
> &CELL
>    cell_dynamics='bfgs',
> /
> ATOMIC_SPECIES
>    Se  78.960 Se.pbe-van.UPF
>    Mn1 54.938 Mn.pbe-sp-van_mit.UPF
>    Mn2 54.938 Mn.pbe-sp-van_mit.UPF
> CELL_PARAMETERS
> 0.50 0.50 1.00
> 0.50 1.00 0.50
> 1.00 0.50 0.50
> ATOMIC_POSITIONS {crystal}
>   Se  0.25 0.25 0.25
>   Se  0.75 0.75 0.75
>   Mn1 0.0  0.0  0.0
>   Mn2 0.5  0.5  0.5
> K_POINTS {automatic}
> 6 6 6 0 0 0



-- 
Michael J. Mehl
Head, Center for Computational Materials Science
Naval Research Laboratory Code 6390
Washington DC

From mahdi_fn109 at yahoo.com  Wed Jan 19 22:15:23 2011
From: mahdi_fn109 at yahoo.com (Mahdi Faqieh nasiri)
Date: Wed, 19 Jan 2011 13:15:23 -0800 (PST)
Subject: [Pw_forum] Oxygen adsorption on graphene
Message-ID: <803616.32603.qm@web43142.mail.sp1.yahoo.com>

Dear all,
i am trying to study the binding of molecular oxygen to a graphene sheet? by means of spin-unrestricted density-functional calculations.so i need to calculate total energy? of O2 on a graphene sheet. i write this input file, but it dosnt reach answer.
what is wrong in this input file?

?&CONTROL 
???????????????? calculation = 'relax' , 
??????????????? restart_mode = 'from_scratch' , 
????????????????? outdir='/home/mahdi/Desktop/espresso42/out/relaxgeraphen', 
???????????????? pseudo_dir = '/home/mahdi/Desktop/espresso42/ps', 
??????????????? tprnfor?? = .true. 
??????????????? tstress = .true. 
?/ 
?&SYSTEM 
?????????????????????? ibrav = 4, 
??????????????????? celldm(1) = 9.295562138 , 
??????????????????? celldm(3) = 2, 
???????????????????????? nat = 10, 
??????????????????????? ntyp = 2, 
???????????????????? ecutwfc = 30 , 
???????????????????? ecutrho = 300 ,?????????????????????? 
??????????????? 
?/ 
?&ELECTRONS 
????????????????? conv_thr = 1.D-6 , 
????????????????? diago_full_acc = .TRUE., 
?/ 
&IONS 
???????????????? ion_dynamics= 'bfgs' 
??????????????????? upscale? = 100.d0 
?/ 
ATOMIC_SPECIES 
C??? 12.0107??? C.lda-paw_kj.UPF 
O??? 15.9994??? O.lda-paw_kj.UPF 
ATOMIC_POSITIONS (angstrom) 
C??????? 0.00???????????????? 0.00???????????????? 0.00?????? 
O??????? 0.00???????????????? 0.1????????????????? 3.00????? 
C??????? 1.22975612?????????? 2.13000011?????????? 0.00????? 
C??????? 1.22975612????????? -2.13000011?????????? 0.00?????? 
C??????? 2.45951223?????????? 0.?????????????????? 0.00?????? 
C??????? 0.00???????????????? 1.41999996?????????? 0.00?????? 
O??????? 0.00???????????????? 1.32000005?????????? 3.00?????? 
C??????? 1.22975612?????????? 3.54999995?????????? 0.00?????? 
C??????? 1.22975612????????? -0.71000004?????????? 0.00?????? 
C??????? 2.45951223?????????? 1.41999996?????????? 0.00??????? 
K_POINTS {automatic} 
3 3 3?? 0? 0? 0


Mahdi Faqieh nasiri

MSC,

Guilan University,

Rasht, Iran.


      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110119/b48ba39b/attachment.htm 

From giannozz at democritos.it  Wed Jan 19 22:25:23 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Wed, 19 Jan 2011 22:25:23 +0100
Subject: [Pw_forum] Oxygen adsorption on graphene
In-Reply-To: <803616.32603.qm@web43142.mail.sp1.yahoo.com>
References: <803616.32603.qm@web43142.mail.sp1.yahoo.com>
Message-ID: <D26128BD-2915-4B53-989B-92D3483F1C22@democritos.it>


On Jan 19, 2011, at 22:15 , Mahdi Faqieh nasiri wrote:

> i am trying to study the binding of molecular oxygen to a graphene
> sheet by means of spin-unrestricted density-functional calculations.

don't waste your time: it doesn't bind

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222





From jafernandes at ua.pt  Wed Jan 19 21:58:16 2011
From: jafernandes at ua.pt (=?iso-8859-1?Q?Jos=E9?= Alberto Pires Fernandes)
Date: Wed, 19 Jan 2011 20:58:16 +0000
Subject: [Pw_forum] big calculations
Message-ID: <web-118793714@controller2.cgpmail.ua.pt>

Hello

I'm a newby in calculations with Quantum espresso and I 
think I'm trying to do an impossible task.

I want to do a structural optimization to a cell with 338 
atoms (C, H, N and O) and approximate dimensions of 
15*15*15  angstroms. If I choose Ecut of 18 Ry and a 
kpoint mesh of 1*1*1, with pz-rrkjus pseudopotential the 
optimisation takes 13 hours. With a 2*2*2
kpoint mesh is taking more than 4 days, and hasn't 
finished yet. I believe that for reliable results I need a 
larger Ecut (at least 30 Ry, I suppose) and a number of 
kpoints in the order of thousands, which would imply in a 
calculation of several years.

The cell is a P1 triclinic cell but about 300 atoms are 
fixed, because I only need to do particial optimisation.
So, what can I do to have reliable results in useful time, 
or Quantum Espresso is not suitable for my task?




Jos? Fernandes
Departamento de Quimica
Universidade de Aveiro
3810-193 Aveiro
Portugal
Tel: +351234370720
Fax: +351234370084

From nicola.marzari at materials.ox.ac.uk  Thu Jan 20 00:54:45 2011
From: nicola.marzari at materials.ox.ac.uk (Nicola Marzari)
Date: Wed, 19 Jan 2011 23:54:45 +0000
Subject: [Pw_forum] big calculations
In-Reply-To: <web-118793714@controller2.cgpmail.ua.pt>
References: <web-118793714@controller2.cgpmail.ua.pt>
Message-ID: <4D3779C5.1020009@materials.ox.ac.uk>



Given your system size, it's likely that gamma point
is good enough - a full relaxation with 18 Ry cutoff and
the gamma point would bring you very very close to the correct
result.

Then, try 30 Ry and Gamma point - do the results change a lot ?
Probably note, and maybe 25 Ry is enough (there are tests of
the C ultrasoft on the pseudopotential page). I'd assume a dual of
8, i.e. a cutoff for the charge density of 8 times the cutoff on the
wfcs.

The 2 2 2 1 1 1 mesh will be almost certainly more than enough
(i.e. a 2x2x2 shifted) -  you won't need more than these, and probably 
gamma is enough.

Note that if you use the keyword gamma for the k-point mesh
pw takes into account that at gamma wavefunctions are real,
halving the memory and speed.

Last, my favourite trick is to use 1/4 1/4 1/4 as a k-point
(in relative coordinate), and stop pw from replicating that
with nosym=true . In this way, you use only one k-point
(albeit with complex wavefunctions) and the results are almost
indistinguishable from the 2 2 2 1 1 1 mesh.

For even larger systems, it might be worth becoming familiar with
cp, and use a combined damped dynamics on electrons and ions
(actually, only on the electrons tend to be enough). This can
be quite efficient for huge systems, and faster/smaller calculations
than pw.

At a certain point we shoudl write a small tutorial about that...

			nicola


On 1/19/11 8:58 PM, Jos? Alberto Pires Fernandes wrote:
> Hello
>
> I'm a newby in calculations with Quantum espresso and I
> think I'm trying to do an impossible task.
>
> I want to do a structural optimization to a cell with 338
> atoms (C, H, N and O) and approximate dimensions of
> 15*15*15  angstroms. If I choose Ecut of 18 Ry and a
> kpoint mesh of 1*1*1, with pz-rrkjus pseudopotential the
> optimisation takes 13 hours. With a 2*2*2
> kpoint mesh is taking more than 4 days, and hasn't
> finished yet. I believe that for reliable results I need a
> larger Ecut (at least 30 Ry, I suppose) and a number of
> kpoints in the order of thousands, which would imply in a
> calculation of several years.
>
> The cell is a P1 triclinic cell but about 300 atoms are
> fixed, because I only need to do particial optimisation.
> So, what can I do to have reliable results in useful time,
> or Quantum Espresso is not suitable for my task?
>
>
>
>
> Jos? Fernandes
> Departamento de Quimica
> Universidade de Aveiro
> 3810-193 Aveiro
> Portugal
> Tel: +351234370720
> Fax: +351234370084
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


-- 
----------------------------------------------------------------------
Prof Nicola Marzari    Department of Materials    University of Oxford
Chair of Materials Modelling  Director, Materials Modelling Laboratory
nicola.marzari at materials.ox.ac.uk     http://mml.materials.ox.ac.uk/NM

From rfaccio at fq.edu.uy  Thu Jan 20 03:26:27 2011
From: rfaccio at fq.edu.uy (Ricardo Faccio)
Date: Thu, 20 Jan 2011 00:26:27 -0200
Subject: [Pw_forum] big calculations II
Message-ID: <794111A0-FC21-42A8-8502-06E2A128FC4D@fq.edu.uy>

Dear nicola
Thanks gr your email, i would like to take the opportunity and ask you  
a further question. I have a similar situation than Jos?. I'm working  
with a cobalt porphyrin deposited over a metallic substrate (similar  
to your recent PRL). I optimized the structure with gamma point with  
25 and 250 ecut and rhocut respectively. It takes almost the 100% of  
my 8Gb RAM quad core computer. Now i want to get a reasonably DOS fir  
this system, but i need more k-points, and thus I will need more RAM  
memory. Would you recommend anything else for getting a good DOS for  
my quad core 8 GB RAM machine?
Thank you in advance.
Ricardo

--------------------------------------------
Dr. Ricardo Faccio
Prof. Adj. de F?sica

Av. Gral. Flores 2124. CC 1157. CP 11800.
Phone: + 598 2 924 9859
Fax: + 598 2 924 1906
Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
---------------------------------------------

El 19/01/2011, a las 21:54, Nicola Marzari <nicola.marzari at materials.ox.ac.uk 
 > escribi?:

>
>
> Given your system size, it's likely that gamma point
> is good enough - a full relaxation with 18 Ry cutoff and
> the gamma point would bring you very very close to the correct
> result.
>
> Then, try 30 Ry and Gamma point - do the results change a lot ?
> Probably note, and maybe 25 Ry is enough (there are tests of
> the C ultrasoft on the pseudopotential page). I'd assume a dual of
> 8, i.e. a cutoff for the charge density of 8 times the cutoff on the
> wfcs.
>
> The 2 2 2 1 1 1 mesh will be almost certainly more than enough
> (i.e. a 2x2x2 shifted) -  you won't need more than these, and probably
> gamma is enough.
>
> Note that if you use the keyword gamma for the k-point mesh
> pw takes into account that at gamma wavefunctions are real,
> halving the memory and speed.
>
> Last, my favourite trick is to use 1/4 1/4 1/4 as a k-point
> (in relative coordinate), and stop pw from replicating that
> with nosym=true . In this way, you use only one k-point
> (albeit with complex wavefunctions) and the results are almost
> indistinguishable from the 2 2 2 1 1 1 mesh.
>
> For even larger systems, it might be worth becoming familiar with
> cp, and use a combined damped dynamics on electrons and ions
> (actually, only on the electrons tend to be enough). This can
> be quite efficient for huge systems, and faster/smaller calculations
> than pw.
>
> At a certain point we shoudl write a small tutorial about that...
>
>          nicola
>
>
> On 1/19/11 8:58 PM, Jos? Alberto Pires Fernandes wrote:
>> Hello
>>
>> I'm a newby in calculations with Quantum espresso and I
>> think I'm trying to do an impossible task.
>>
>> I want to do a structural optimization to a cell with 338
>> atoms (C, H, N and O) and approximate dimensions of
>> 15*15*15  angstroms. If I choose Ecut of 18 Ry and a
>> kpoint mesh of 1*1*1, with pz-rrkjus pseudopotential the
>> optimisation takes 13 hours. With a 2*2*2
>> kpoint mesh is taking more than 4 days, and hasn't
>> finished yet. I believe that for reliable results I need a
>> larger Ecut (at least 30 Ry, I suppose) and a number of
>> kpoints in the order of thousands, which would imply in a
>> calculation of several years.
>>
>> The cell is a P1 triclinic cell but about 300 atoms are
>> fixed, because I only need to do particial optimisation.
>> So, what can I do to have reliable results in useful time,
>> or Quantum Espresso is not suitable for my task?
>>
>>
>>
>>
>> Jos? Fernandes
>> Departamento de Quimica
>> Universidade de Aveiro
>> 3810-193 Aveiro
>> Portugal
>> Tel: +351234370720
>> Fax: +351234370084
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> -- 
> ----------------------------------------------------------------------
> Prof Nicola Marzari    Department of Materials    University of Oxford
> Chair of Materials Modelling  Director, Materials Modelling Laboratory
> nicola.marzari at materials.ox.ac.uk     http://mml.materials.ox.ac.uk/NM
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


From mohnish.iitk at gmail.com  Thu Jan 20 07:08:35 2011
From: mohnish.iitk at gmail.com (mohnish pandey)
Date: Thu, 20 Jan 2011 11:38:35 +0530
Subject: [Pw_forum] a question about MnSe
In-Reply-To: <4D372BF4.50102@nrl.navy.mil>
References: <AANLkTi=6t87Ondpery+0q_v-y9=9u2i3Hn7BBOy_ob4K@mail.gmail.com>
	<4D372BF4.50102@nrl.navy.mil>
Message-ID: <AANLkTimRkmuA-S_oSsvSdwnGj6ZbH0bwZizXtBpv_7u_@mail.gmail.com>

Dear Michael!
                         To get an AFM ground state we I think we should
have atleast two Mn atom. I did the calculation for Rocksalt symmetry but it
was also not giving proper results.

On Wed, Jan 19, 2011 at 11:52 PM, Mike Mehl <Michael.Mehl at nrl.navy.mil>wrote:

> Two things:
>
> First,
>
> Having atoms designated Mn1 and Mn2 reduces the symmetry from Fm(3-)m
> (cubic rocksalt) to R(-3)m (rhombohedral), which is why you see a
> rhombohedral lattice in the output for the rocksalt structure.
>
> Second,
>
> What answer do you get when you use the primitive cell for the Rocksalt
> structure, rather than one that looks rhombohedral?
>
> CELL_PARAMETERS (cubic)
>  0.0 0.5 0.5
>  0.5 0.0 0.5
>  0.5 0.5 0.0
>
> ATOMIC_POSITIONS (crystal)
> Se       0.00 0.00 0.00
> Mn       0.50 0.50 0.50
>
>
> On 01/19/2011 11:57 AM, mohnish pandey wrote:
> > Dear QE users,
> >                             I am trying to do bulk calculations for MnSe
> > in rocksalt and wurtzite structure. Its has AFM ground state in rocksalt
> > structure but after checking convergence I am finding "rocksalt"
> > structure to be energetically higher than wurtzite structure. I am
> > pasting my segments of input and output files. Can anybody please help
> > me in figuring out the problem.
> >
> > *INPUT FOR ROCKSALT*
> >
> > &control
> >      calculation = 'vc-relax'
> >      restart_mode='restart',
> >      wf_collect = .true.
> >      prefix='mnse',
> >      pseudo_dir = '/home/mohnish/mnse-rocksalt-bulk',
> >      outdir='/home/mohnish/mnse-rocksalt-bulk',
> >      tprnfor = .true.,
> >      tstress=.true.
> >   /
> > &system
> >      ibrav=  0, celldm(1)= 10.3026, nat=  4, ntyp= 3,
> >      ecutwfc = 40.0, ecutrho = 320.0,
> >      occupations='smearing', smearing='gauss', degauss=0.01,
> >      nspin=2,
> >      starting_magnetization(1)= 0.0,
> >      starting_magnetization(2)= 0.5,
> >      starting_magnetization(3)=-0.5,
> >   /
> > &electrons
> >     diagonalization='david'
> >     mixing_mode = 'plain'
> >     mixing_beta = 0.4
> >     conv_thr = 1.0d-8
> >     startingpot = 'file'
> >     startingwfc = 'file'
> >   /
> > &IONS
> >    ion_dynamics='bfgs'
> >    trust_radius_max = 0.40
> >    trust_radius_ini = 0.20
> > /
> > &CELL
> >    cell_dynamics='bfgs',
> > /
> > ATOMIC_SPECIES
> >    Se  78.960 Se.pbe-van.UPF
> >    Mn1 54.938 Mn.pbe-sp-van_mit.UPF
> >    Mn2 54.938 Mn.pbe-sp-van_mit.UPF
> > CELL_PARAMETERS
> > 0.50 0.50 1.00
> > 0.50 1.00 0.50
> > 1.00 0.50 0.50
> > ATOMIC_POSITIONS {crystal}
> >   Se  0.25 0.25 0.25
> >   Se  0.75 0.75 0.75
> >   Mn1 0.0  0.0  0.0
> >   Mn2 0.5  0.5  0.5
> > K_POINTS {automatic}
> > 6 6 6 0 0 0
>
>
>
> --
> Michael J. Mehl
> Head, Center for Computational Materials Science
> Naval Research Laboratory Code 6390
> Washington DC
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
-----------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110120/3547116b/attachment.htm 

From giannozz at democritos.it  Thu Jan 20 09:30:53 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Thu, 20 Jan 2011 09:30:53 +0100
Subject: [Pw_forum] big calculations II
In-Reply-To: <794111A0-FC21-42A8-8502-06E2A128FC4D@fq.edu.uy>
References: <794111A0-FC21-42A8-8502-06E2A128FC4D@fq.edu.uy>
Message-ID: <FCEB8885-287C-4B04-9863-0FD783F787AC@democritos.it>


On Jan 20, 2011, at 3:26 , Ricardo Faccio wrote:

> i need more k-points, and thus I will need more RAM  memory.
> Would you recommend anything else for getting a good DOS for
> my quad core 8 GB RAM machine?

"more k-points" does not imply more memory:  the code needs to
keep in memory the Kohn-Sham orbitals for a single k-point only.
This implies a large amount of I/O, though. Note that the size of KS
orbitals for Gamma-only calculations is half the size of the same KS
orbitals for a generic k-point, though, so if you are already at the  
limit
with Gamma only, you may run out of memory with generic k-point.

There are a few indications in the user guide on how to reduce the
memory usage to the strict minimum. You could use conjugate-gradient
diagonalization ('cg': slow). If you use Davidson (derault), reduce
diago_david_ndim to 2. For scf calculations, reduce mixing_ndim
to 4 or so.

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222





From giuseppe.mattioli at mlib.ism.cnr.it  Thu Jan 20 06:43:56 2011
From: giuseppe.mattioli at mlib.ism.cnr.it (Giuseppe Mattioli)
Date: Thu, 20 Jan 2011 06:43:56 +0100
Subject: [Pw_forum] big calculations II
In-Reply-To: <794111A0-FC21-42A8-8502-06E2A128FC4D@fq.edu.uy>
References: <794111A0-FC21-42A8-8502-06E2A128FC4D@fq.edu.uy>
Message-ID: <201101200643.56220.giuseppe.mattioli@mlib.ism.cnr.it>


> to your recent PRL). I optimized the structure with gamma point with
> 25 and 250 ecut and rhocut respectively

Only a little suggestion (I've performed some similar calculations): I suppose 
that your Co pseudopotential is quite far from convergence at 25 Ry... If 
your calculation of the isolated molecule at gamma is converged at 25 Ry 
PLEASE SHARE THE PSEUDOPOTENTIAL...:-) !!!! I suppose also that forces 
calculated by using a higher pw cutoff and a well converged k-point mesh on 
the gamma/25 Ry geometry (molecule+surface, of course) will be still quite 
high. Perhaps you should consider to migrate your calculation to a better 
machine...
HTH

Yours

Giuseppe Mattioli


On Thursday 20 January 2011 03:26:27 Ricardo Faccio wrote:
> Dear nicola
> Thanks gr your email, i would like to take the opportunity and ask you
> a further question. I have a similar situation than Jos?. I'm working
> with a cobalt porphyrin deposited over a metallic substrate (similar
> to your recent PRL). I optimized the structure with gamma point with
> 25 and 250 ecut and rhocut respectively. It takes almost the 100% of
> my 8Gb RAM quad core computer. Now i want to get a reasonably DOS fir
> this system, but i need more k-points, and thus I will need more RAM
> memory. Would you recommend anything else for getting a good DOS for
> my quad core 8 GB RAM machine?
> Thank you in advance.
> Ricardo
>
> --------------------------------------------
> Dr. Ricardo Faccio
> Prof. Adj. de F?sica
>
> Av. Gral. Flores 2124. CC 1157. CP 11800.
> Phone: + 598 2 924 9859
> Fax: + 598 2 924 1906
> Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
> ---------------------------------------------
>
> El 19/01/2011, a las 21:54, Nicola Marzari
> <nicola.marzari at materials.ox.ac.uk
>
>  > escribi?:
> >
> > Given your system size, it's likely that gamma point
> > is good enough - a full relaxation with 18 Ry cutoff and
> > the gamma point would bring you very very close to the correct
> > result.
> >
> > Then, try 30 Ry and Gamma point - do the results change a lot ?
> > Probably note, and maybe 25 Ry is enough (there are tests of
> > the C ultrasoft on the pseudopotential page). I'd assume a dual of
> > 8, i.e. a cutoff for the charge density of 8 times the cutoff on the
> > wfcs.
> >
> > The 2 2 2 1 1 1 mesh will be almost certainly more than enough
> > (i.e. a 2x2x2 shifted) -  you won't need more than these, and probably
> > gamma is enough.
> >
> > Note that if you use the keyword gamma for the k-point mesh
> > pw takes into account that at gamma wavefunctions are real,
> > halving the memory and speed.
> >
> > Last, my favourite trick is to use 1/4 1/4 1/4 as a k-point
> > (in relative coordinate), and stop pw from replicating that
> > with nosym=true . In this way, you use only one k-point
> > (albeit with complex wavefunctions) and the results are almost
> > indistinguishable from the 2 2 2 1 1 1 mesh.
> >
> > For even larger systems, it might be worth becoming familiar with
> > cp, and use a combined damped dynamics on electrons and ions
> > (actually, only on the electrons tend to be enough). This can
> > be quite efficient for huge systems, and faster/smaller calculations
> > than pw.
> >
> > At a certain point we shoudl write a small tutorial about that...
> >
> >          nicola
> >
> > On 1/19/11 8:58 PM, Jos? Alberto Pires Fernandes wrote:
> >> Hello
> >>
> >> I'm a newby in calculations with Quantum espresso and I
> >> think I'm trying to do an impossible task.
> >>
> >> I want to do a structural optimization to a cell with 338
> >> atoms (C, H, N and O) and approximate dimensions of
> >> 15*15*15  angstroms. If I choose Ecut of 18 Ry and a
> >> kpoint mesh of 1*1*1, with pz-rrkjus pseudopotential the
> >> optimisation takes 13 hours. With a 2*2*2
> >> kpoint mesh is taking more than 4 days, and hasn't
> >> finished yet. I believe that for reliable results I need a
> >> larger Ecut (at least 30 Ry, I suppose) and a number of
> >> kpoints in the order of thousands, which would imply in a
> >> calculation of several years.
> >>
> >> The cell is a P1 triclinic cell but about 300 atoms are
> >> fixed, because I only need to do particial optimisation.
> >> So, what can I do to have reliable results in useful time,
> >> or Quantum Espresso is not suitable for my task?
> >>
> >>
> >>
> >>
> >> Jos? Fernandes
> >> Departamento de Quimica
> >> Universidade de Aveiro
> >> 3810-193 Aveiro
> >> Portugal
> >> Tel: +351234370720
> >> Fax: +351234370084
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >
> > --
> > ----------------------------------------------------------------------
> > Prof Nicola Marzari    Department of Materials    University of Oxford
> > Chair of Materials Modelling  Director, Materials Modelling Laboratory
> > nicola.marzari at materials.ox.ac.uk     http://mml.materials.ox.ac.uk/NM
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum



-- 
********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ?gaux en droits. Les distinctions sociales
ne peuvent ?tre fond?es que sur l'utilit? commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libert?,
la propri?t?, la s?ret? et la r?sistance ? l'oppression.
********************************************************

? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ?
? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? 
? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ?
? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ?
? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ?
? ?E-mail: <giuseppe.mattioli at ism.cnr.it>

From rfaccio at fq.edu.uy  Thu Jan 20 10:28:02 2011
From: rfaccio at fq.edu.uy (Ricardo Faccio)
Date: Thu, 20 Jan 2011 07:28:02 -0200
Subject: [Pw_forum] big calculations II
In-Reply-To: <FCEB8885-287C-4B04-9863-0FD783F787AC@democritos.it>
References: <794111A0-FC21-42A8-8502-06E2A128FC4D@fq.edu.uy>
	<FCEB8885-287C-4B04-9863-0FD783F787AC@democritos.it>
Message-ID: <EA2EC4DF-52AA-4580-BBB1-CF57D453C01E@fq.edu.uy>

Thanks Paolo, I will try it.
Regards
Ricardo

--------------------------------------------
Dr. Ricardo Faccio
Prof. Adj. de F?sica

Av. Gral. Flores 2124. CC 1157. CP 11800.
Phone: + 598 2 924 9859
Fax: + 598 2 924 1906
Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
---------------------------------------------

El 20/01/2011, a las 06:30, Paolo Giannozzi <giannozz at democritos.it>  
escribi?:

>
> On Jan 20, 2011, at 3:26 , Ricardo Faccio wrote:
>
>> i need more k-points, and thus I will need more RAM  memory.
>> Would you recommend anything else for getting a good DOS for
>> my quad core 8 GB RAM machine?
>
> "more k-points" does not imply more memory:  the code needs to
> keep in memory the Kohn-Sham orbitals for a single k-point only.
> This implies a large amount of I/O, though. Note that the size of KS
> orbitals for Gamma-only calculations is half the size of the same KS
> orbitals for a generic k-point, though, so if you are already at the
> limit
> with Gamma only, you may run out of memory with generic k-point.
>
> There are a few indications in the user guide on how to reduce the
> memory usage to the strict minimum. You could use conjugate-gradient
> diagonalization ('cg': slow). If you use Davidson (derault), reduce
> diago_david_ndim to 2. For scf calculations, reduce mixing_ndim
> to 4 or so.
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

From rfaccio at fq.edu.uy  Thu Jan 20 10:36:11 2011
From: rfaccio at fq.edu.uy (Ricardo Faccio)
Date: Thu, 20 Jan 2011 07:36:11 -0200
Subject: [Pw_forum] big calculations II
In-Reply-To: <201101200643.56220.giuseppe.mattioli@mlib.ism.cnr.it>
References: <794111A0-FC21-42A8-8502-06E2A128FC4D@fq.edu.uy>
	<201101200643.56220.giuseppe.mattioli@mlib.ism.cnr.it>
Message-ID: <924176B9-8F16-41A2-BC8A-6808B58F2844@fq.edu.uy>

Dear Giuseppe
Regarding the first part, I know that i have a near optimized  
structure, since it was fully optimized by SIESTA. Now, I want to  
perform some DFT+U calculations with espresso....
Regarding your last recomendation.... It is always on my mind, but it  
is not so easy  :-)
Thanks!
Regards
Ricardo

--------------------------------------------
Dr. Ricardo Faccio
Prof. Adj. de F?sica

Av. Gral. Flores 2124. CC 1157. CP 11800.
Phone: + 598 2 924 9859
Fax: + 598 2 924 1906
Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
---------------------------------------------

El 20/01/2011, a las 03:43, Giuseppe Mattioli <giuseppe.mattioli at mlib.ism.cnr.it 
 > escribi?:

>
>> to your recent PRL). I optimized the structure with gamma point with
>> 25 and 250 ecut and rhocut respectively
>
> Only a little suggestion (I've performed some similar calculations):  
> I suppose
> that your Co pseudopotential is quite far from convergence at 25  
> Ry... If
> your calculation of the isolated molecule at gamma is converged at  
> 25 Ry
> PLEASE SHARE THE PSEUDOPOTENTIAL...:-) !!!! I suppose also that forces
> calculated by using a higher pw cutoff and a well converged k-point  
> mesh on
> the gamma/25 Ry geometry (molecule+surface, of course) will be still  
> quite
> high. Perhaps you should consider to migrate your calculation to a  
> better
> machine...
> HTH
>
> Yours
>
> Giuseppe Mattioli
>
>
> On Thursday 20 January 2011 03:26:27 Ricardo Faccio wrote:
>> Dear nicola
>> Thanks gr your email, i would like to take the opportunity and ask  
>> you
>> a further question. I have a similar situation than Jos?. I'm work 
>> ing
>> with a cobalt porphyrin deposited over a metallic substrate (similar
>> to your recent PRL). I optimized the structure with gamma point with
>> 25 and 250 ecut and rhocut respectively. It takes almost the 100% of
>> my 8Gb RAM quad core computer. Now i want to get a reasonably DOS fir
>> this system, but i need more k-points, and thus I will need more RAM
>> memory. Would you recommend anything else for getting a good DOS for
>> my quad core 8 GB RAM machine?
>> Thank you in advance.
>> Ricardo
>>
>> --------------------------------------------
>> Dr. Ricardo Faccio
>> Prof. Adj. de F?sica
>>
>> Av. Gral. Flores 2124. CC 1157. CP 11800.
>> Phone: + 598 2 924 9859
>> Fax: + 598 2 924 1906
>> Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
>> ---------------------------------------------
>>
>> El 19/01/2011, a las 21:54, Nicola Marzari
>> <nicola.marzari at materials.ox.ac.uk
>>
>>> escribi?:
>>>
>>> Given your system size, it's likely that gamma point
>>> is good enough - a full relaxation with 18 Ry cutoff and
>>> the gamma point would bring you very very close to the correct
>>> result.
>>>
>>> Then, try 30 Ry and Gamma point - do the results change a lot ?
>>> Probably note, and maybe 25 Ry is enough (there are tests of
>>> the C ultrasoft on the pseudopotential page). I'd assume a dual of
>>> 8, i.e. a cutoff for the charge density of 8 times the cutoff on the
>>> w

From nicola.marzari at materials.ox.ac.uk  Thu Jan 20 11:19:12 2011
From: nicola.marzari at materials.ox.ac.uk (Nicola Marzari)
Date: Thu, 20 Jan 2011 10:19:12 +0000
Subject: [Pw_forum] big calculations II
In-Reply-To: <794111A0-FC21-42A8-8502-06E2A128FC4D@fq.edu.uy>
References: <794111A0-FC21-42A8-8502-06E2A128FC4D@fq.edu.uy>
Message-ID: <4D380C20.4050607@materials.ox.ac.uk>

On 1/20/11 2:26 AM, Ricardo Faccio wrote:
> Dear nicola
> Thanks gr your email, i would like to take the opportunity and ask you
> a further question. I have a similar situation than Jos?. I'm working
> with a cobalt porphyrin deposited over a metallic substrate (similar
> to your recent PRL). I optimized the structure with gamma point with
> 25 and 250 ecut and rhocut respectively. It takes almost the 100% of
> my 8Gb RAM quad core computer. Now i want to get a reasonably DOS fir
> this system, but i need more k-points, and thus I will need more RAM
> memory. Would you recommend anything else for getting a good DOS for
> my quad core 8 GB RAM machine?
> Thank you in advance.
> Ricardo


Dear Ricardo,

two options, I think - the simplest is that a nscf calculation,
dealing with one k-point at a time, would not really require more
RAM, but for the fact that k-points different from gamma have
complex wavefunctions (so indeed you might be out of luck).

Another possibility would be to calculate the Wannier functions
for this system, and then use Wannier interpolation (see our 2005
PRL Lee et al.). This can work extremely well, but it requires learning
a new code.

As a side note, the CP codes requires much less memory than PWSCF -
it has only gamma sampling, though. It does deal with metals, using
the "ensemble-DFT" approach, but that has not been optimized as much
as the other parts. Worth trying, though!

A last resort would be to decrease the thickness of your slab - (111)
surfaces could be ok with as little as 3 layers, or maybe even 2 (maybe 
you could put a few more atoms in the 3rd layer below the cobalt).

			nicola



-- 
----------------------------------------------------------------------
Prof Nicola Marzari    Department of Materials    University of Oxford
Chair of Materials Modelling  Director, Materials Modelling Laboratory
nicola.marzari at materials.ox.ac.uk     http://mml.materials.ox.ac.uk/NM

From rfaccio at fq.edu.uy  Thu Jan 20 15:26:53 2011
From: rfaccio at fq.edu.uy (Ricardo Faccio)
Date: Thu, 20 Jan 2011 12:26:53 -0200
Subject: [Pw_forum] big calculations II
In-Reply-To: <4D380C20.4050607@materials.ox.ac.uk>
References: <794111A0-FC21-42A8-8502-06E2A128FC4D@fq.edu.uy>
	<4D380C20.4050607@materials.ox.ac.uk>
Message-ID: <E32C4DF8-2C01-4EEE-8DC5-8FB51F86E8A4@fq.edu.uy>

Dear Nicola
Thanks for the recommendations!
Regards
Ricardo

--------------------------------------------
Dr. Ricardo Faccio
Prof. Adj. de F?sica

Av. Gral. Flores 2124. CC 1157. CP 11800.
Phone: + 598 2 924 9859
Fax: + 598 2 924 1906
Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
---------------------------------------------

El 20/01/2011, a las 08:19, Nicola Marzari <nicola.marzari at materials.ox.ac.uk 
 > escribi?:

> On 1/20/11 2:26 AM, Ricardo Faccio wrote:
>> Dear nicola
>> Thanks gr your email, i would like to take the opportunity and ask  
>> you
>> a further question. I have a similar situation than Jos?. I'm work 
>> ing
>> with a cobalt porphyrin deposited over a metallic substrate (similar
>> to your recent PRL). I optimized the structure with gamma point with
>> 25 and 250 ecut and rhocut respectively. It takes almost the 100% of
>> my 8Gb RAM quad core computer. Now i want to get a reasonably DOS fir
>> this system, but i need more k-points, and thus I will need more RAM
>> memory. Would you recommend anything else for getting a good DOS for
>> my quad core 8 GB RAM machine?
>> Thank you in advance.
>> Ricardo
>
>
> Dear Ricardo,
>
> two options, I think - the simplest is that a nscf calculation,
> dealing with one k-point at a time, would not really require more
> RAM, but for the fact that k-points different from gamma have
> complex wavefunctions (so indeed you might be out of luck).
>
> Another possibility would be to calculate the Wannier functions
> for this system, and then use Wannier interpolation (see our 2005
> PRL Lee et al.). This can work extremely well, but it requires  
> learning
> a new code.
>
> As a side note, the CP codes requires much less memory than PWSCF -
> it has only gamma sampling, though. It does deal with metals, using
> the "ensemble-DFT" approach, but that has not been optimized as much
> as the other parts. Worth trying, though!
>
> A last resort would be to decrease the thickness of your slab - (111)
> surfaces could be ok with as little as 3 layers, or maybe even 2  
> (maybe you could put a few more atoms in the 3rd layer below the  
> cobalt).
>
>            nicola
>
>
>
> -- 
> ----------------------------------------------------------------------
> Prof Nicola Marzari    Department of Materials    University of Oxford
> Chair of Materials Modelling  Director, Materials Modelling Laboratory
> nicola.marzari at materials.ox.ac.uk     http://mml.materials.ox.ac.uk/NM

From Michael.Mehl at nrl.navy.mil  Thu Jan 20 15:47:46 2011
From: Michael.Mehl at nrl.navy.mil (Mike Mehl)
Date: Thu, 20 Jan 2011 09:47:46 -0500
Subject: [Pw_forum] a question about MnSe
In-Reply-To: <AANLkTimRkmuA-S_oSsvSdwnGj6ZbH0bwZizXtBpv_7u_@mail.gmail.com>
References: <AANLkTi=6t87Ondpery+0q_v-y9=9u2i3Hn7BBOy_ob4K@mail.gmail.com>	<4D372BF4.50102@nrl.navy.mil>
	<AANLkTimRkmuA-S_oSsvSdwnGj6ZbH0bwZizXtBpv_7u_@mail.gmail.com>
Message-ID: <4D384B12.8030401@nrl.navy.mil>

Sorry, I missed the AFM part.  In your case, then, the system is 
rhombohedral, and will relax away from the cubic structure, as your 
results showed.

On 01/20/2011 01:08 AM, mohnish pandey wrote:
> Dear Michael!
>                           To get an AFM ground state we I think we
> should have atleast two Mn atom. I did the calculation for Rocksalt
> symmetry but it was also not giving proper results.
>


-- 
Michael J. Mehl
Head, Center for Computational Materials Science
Naval Research Laboratory Code 6390
Washington DC

From mohnish.iitk at gmail.com  Thu Jan 20 17:43:34 2011
From: mohnish.iitk at gmail.com (mohnish pandey)
Date: Thu, 20 Jan 2011 22:13:34 +0530
Subject: [Pw_forum] a question about MnSe
In-Reply-To: <4D384B12.8030401@nrl.navy.mil>
References: <AANLkTi=6t87Ondpery+0q_v-y9=9u2i3Hn7BBOy_ob4K@mail.gmail.com>
	<4D372BF4.50102@nrl.navy.mil>
	<AANLkTimRkmuA-S_oSsvSdwnGj6ZbH0bwZizXtBpv_7u_@mail.gmail.com>
	<4D384B12.8030401@nrl.navy.mil>
Message-ID: <AANLkTikaC+9JV0X2TJqZRuNHn-cG5qZi4PckpP90Vk0F@mail.gmail.com>

Dear Michael!
                         Thanks a lot for your reply. Is there anyway to get
cubic AFM ground state??

On Thu, Jan 20, 2011 at 8:17 PM, Mike Mehl <Michael.Mehl at nrl.navy.mil>wrote:

> Sorry, I missed the AFM part.  In your case, then, the system is
> rhombohedral, and will relax away from the cubic structure, as your
> results showed.
>
> On 01/20/2011 01:08 AM, mohnish pandey wrote:
> > Dear Michael!
> >                           To get an AFM ground state we I think we
> > should have atleast two Mn atom. I did the calculation for Rocksalt
> > symmetry but it was also not giving proper results.
> >
>
>
> --
> Michael J. Mehl
> Head, Center for Computational Materials Science
> Naval Research Laboratory Code 6390
> Washington DC
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
-----------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110120/64f75b65/attachment-0001.htm 

From jiachen at princeton.edu  Thu Jan 20 19:37:16 2011
From: jiachen at princeton.edu (jia chen)
Date: Thu, 20 Jan 2011 13:37:16 -0500
Subject: [Pw_forum] a question about MnSe
In-Reply-To: <AANLkTi=6t87Ondpery+0q_v-y9=9u2i3Hn7BBOy_ob4K@mail.gmail.com>
References: <AANLkTi=6t87Ondpery+0q_v-y9=9u2i3Hn7BBOy_ob4K@mail.gmail.com>
Message-ID: <AANLkTinL+iV_PozddAO0KjEx1CqTALsDnYqLFU0MoLg1@mail.gmail.com>

Dear All,

I also have a question about vc-relax. How do you know if your cutoff is
large enough to overcome Pulay stress, or you can do something else to get
rid of it in you calculations. Thanks.

Best Wishes
jia

On Wed, Jan 19, 2011 at 11:57 AM, mohnish pandey <mohnish.iitk at gmail.com>wrote:

> Dear QE users,
>                            I am trying to do bulk calculations for MnSe in
> rocksalt and wurtzite structure. Its has AFM ground state in rocksalt
> structure but after checking convergence I am finding "rocksalt" structure
> to be energetically higher than wurtzite structure. I am pasting my segments
> of input and output files. Can anybody please help me in figuring out the
> problem.
>
> *INPUT FOR ROCKSALT*
>
> &control
>     calculation = 'vc-relax'
>     restart_mode='restart',
>     wf_collect = .true.
>     prefix='mnse',
>     pseudo_dir = '/home/mohnish/mnse-rocksalt-bulk',
>     outdir='/home/mohnish/mnse-rocksalt-bulk',
>     tprnfor = .true.,
>     tstress=.true.
>  /
>  &system
>     ibrav=  0, celldm(1)= 10.3026, nat=  4, ntyp= 3,
>     ecutwfc = 40.0, ecutrho = 320.0,
>     occupations='smearing', smearing='gauss', degauss=0.01,
>     nspin=2,
>     starting_magnetization(1)= 0.0,
>     starting_magnetization(2)= 0.5,
>     starting_magnetization(3)=-0.5,
>  /
>  &electrons
>    diagonalization='david'
>    mixing_mode = 'plain'
>    mixing_beta = 0.4
>    conv_thr = 1.0d-8
>    startingpot = 'file'
>    startingwfc = 'file'
>  /
> &IONS
>   ion_dynamics='bfgs'
>   trust_radius_max = 0.40
>   trust_radius_ini = 0.20
> /
> &CELL
>   cell_dynamics='bfgs',
> /
> ATOMIC_SPECIES
>   Se  78.960 Se.pbe-van.UPF
>   Mn1 54.938 Mn.pbe-sp-van_mit.UPF
>   Mn2 54.938 Mn.pbe-sp-van_mit.UPF
> CELL_PARAMETERS
> 0.50 0.50 1.00
> 0.50 1.00 0.50
> 1.00 0.50 0.50
> ATOMIC_POSITIONS {crystal}
>  Se  0.25 0.25 0.25
>  Se  0.75 0.75 0.75
>  Mn1 0.0  0.0  0.0
>  Mn2 0.5  0.5  0.5
> K_POINTS {automatic}
> 6 6 6 0 0 0
>
> *OUTPUT FOR ROCKSALT*
>
>  bfgs converged in   8 scf cycles and   4 bfgs steps
>      (criteria: energy < 0.10E-03, force < 0.10E-02, cell < 0.50E+00)
>
>      End of BFGS Geometry Optimization
>
>      Final enthalpy =    -464.4688263706 Ry
> Begin final coordinates
>      new unit-cell volume =    533.55466 a.u.^3 (    79.06464 Ang^3 )
>
> CELL_PARAMETERS (alat= 10.30260000)
>    0.494008772   0.494008772   0.990589056
>    0.494008772   0.990589056   0.494008772
>    0.990589056   0.494008772   0.494008772
>
> ATOMIC_POSITIONS (crystal)
> Se       0.249999854   0.249999854   0.249999854
> Se       0.750000146   0.750000146   0.750000146
> Mn1      0.000000000   0.000000000   0.000000000
> Mn2      0.500000000   0.500000000   0.500000000
> End final coordinates
>
> *INPUT FOR WURTZITE*
>
> &control
>     calculation = 'vc-relax',
>     restart_mode='restart',
>     verbosity = 'high'
>     wf_collect = .true.
>     outdir='/home/mohnish/mnse-wurtzite-bulk',
>     pseudo_dir='/home/mohnish/mnse-wurtzite-bulk'
>     prefix='mnse',
>     tstress = .true.,
>     tprnfor = .true.,
> /
>  &system
>     ibrav=  4, a = 4.178, c = 6.783,nat= 4, ntyp= 3,
>     ecutwfc =
> 40,ecutrho=320,occupations='smearing',degauss=0.01,smearing='gaussian',
>     nspin =2,starting_magnetization(1)=0.5,starting_magnetization(2)=
> -0.5,
> /
>  &electrons
>    diagonalization='david'
>    mixing_mode = 'plain'
>    mixing_beta = 0.4
>    conv_thr = 1.0d-8
>    startingpot = 'file'
>    startingwfc = 'file'
>  /
> &IONS
>   ion_dynamics='bfgs'
>   trust_radius_max = 0.40
>   trust_radius_ini = 0.20
> /
> &CELL
>   cell_dynamics='bfgs',
> /
> ATOMIC_SPECIES
>   Mn1 54.938 Mn.pbe-sp-van_mit.UPF
>   Mn2 54.938 Mn.pbe-sp-van_mit.UPF
>   Se  78.960 Se.pbe-van.UPF
> ATOMIC_POSITIONS (crystal)
>   Mn1  0.000000000  0.000000000000  0.000000000
>   Mn2  0.333333333  0.666666666667  0.500000000
>   Se   0.000000000  0.000000000000  0.345000000
>   Se   0.333333333  0.666666666667  0.845000000
>  K_POINTS (automatic)
>  6 6 4 0 0 0
>
> *OUTPUT FOR WURTZITE*
>
>  End of BFGS Geometry Optimization
>
>      Final enthalpy =    -464.4799667612 Ry
> Begin final coordinates
>      new unit-cell volume =    681.36082 a.u.^3 (   100.96726 Ang^3 )
>
> CELL_PARAMETERS (alat=  7.89527578)
>    1.001414763   0.000000000   0.000000000
>   -0.500707382   0.867250625   0.000000000
>    0.000000000   0.000000000   1.594103933
>
> ATOMIC_POSITIONS (crystal)
> Mn1      0.000000000   0.000000000  -0.014999731
> Mn2      0.333333333   0.666666667   0.485592670
> Se       0.000000000   0.000000000   0.359333481
> Se       0.333333333   0.666666667   0.860073579
> End final coordinates
>
>
>
>
>
> --
> Regards,
> MOHNISH,
> -----------------------------------------------------------------
> Mohnish Pandey
> Y6927262,5th Year dual degree student,
> Department of Chemical Engineering,
> IIT KANPUR, UP, INDIA
> -----------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Jia Chen
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110120/28ba57da/attachment.htm 

From lorenzo.paulatto at impmc.upmc.fr  Fri Jan 21 08:10:41 2011
From: lorenzo.paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Fri, 21 Jan 2011 08:10:41 +0100
Subject: [Pw_forum] a question about MnSe
In-Reply-To: <AANLkTinL+iV_PozddAO0KjEx1CqTALsDnYqLFU0MoLg1@mail.gmail.com>
References: <AANLkTi=6t87Ondpery+0q_v-y9=9u2i3Hn7BBOy_ob4K@mail.gmail.com>
	<AANLkTinL+iV_PozddAO0KjEx1CqTALsDnYqLFU0MoLg1@mail.gmail.com>
Message-ID: <op.vpncv1mm5jfbqb@paulax>

In data 20 gennaio 2011 alle ore 19:37:16, jia chen  
<jiachen at princeton.edu> ha scritto:
> I also have a question about vc-relax. How do you know if your cutoff is
> large enough to overcome Pulay stress, or you can do something else to  
> get
> rid of it in you calculations. Thanks.

The vc-relax algorithm keeps number of plane waves constant (i.e. it  
changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress.

best regards


-- 
Lorenzo Paulatto
post-doc @ IMPMC/UPMC - Universit? Paris 6
phone: +33 (0)1 44 27 74 89
www:   http://www-int.impmc.upmc.fr/~paulatto/

previously (take note of the change!):
phd student @ SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www:   http://people.sissa.it/~paulatto/

From mohnish.iitk at gmail.com  Fri Jan 21 08:30:16 2011
From: mohnish.iitk at gmail.com (mohnish pandey)
Date: Fri, 21 Jan 2011 13:00:16 +0530
Subject: [Pw_forum] a question about MnSe
In-Reply-To: <op.vpncv1mm5jfbqb@paulax>
References: <AANLkTi=6t87Ondpery+0q_v-y9=9u2i3Hn7BBOy_ob4K@mail.gmail.com>
	<AANLkTinL+iV_PozddAO0KjEx1CqTALsDnYqLFU0MoLg1@mail.gmail.com>
	<op.vpncv1mm5jfbqb@paulax>
Message-ID: <AANLkTikazpo9j53oUmWw_CFoLh=_KYzaVWLbPP72CECB@mail.gmail.com>

Dear Lorenzo !
                        Can you give me a direction for my question about
MnSe. I am really struck in it...

On Fri, Jan 21, 2011 at 12:40 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> In data 20 gennaio 2011 alle ore 19:37:16, jia chen
> <jiachen at princeton.edu> ha scritto:
> > I also have a question about vc-relax. How do you know if your cutoff is
> > large enough to overcome Pulay stress, or you can do something else to
> > get
> > rid of it in you calculations. Thanks.
>
> The vc-relax algorithm keeps number of plane waves constant (i.e. it
> changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress.
>
> best regards
>
>
> --
> Lorenzo Paulatto
> post-doc @ IMPMC/UPMC - Universit? Paris 6
> phone: +33 (0)1 44 27 74 89
> www:   http://www-int.impmc.upmc.fr/~paulatto/
>
> previously (take note of the change!):
> phd student @ SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> www:   http://people.sissa.it/~paulatto/
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
-----------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110121/b6eb6dcc/attachment.htm 

From prasenjit.jnc at gmail.com  Fri Jan 21 09:14:05 2011
From: prasenjit.jnc at gmail.com (Prasenjit Ghosh)
Date: Fri, 21 Jan 2011 13:44:05 +0530
Subject: [Pw_forum] a question about MnSe
In-Reply-To: <AANLkTikazpo9j53oUmWw_CFoLh=_KYzaVWLbPP72CECB@mail.gmail.com>
References: <AANLkTi=6t87Ondpery+0q_v-y9=9u2i3Hn7BBOy_ob4K@mail.gmail.com>
	<AANLkTinL+iV_PozddAO0KjEx1CqTALsDnYqLFU0MoLg1@mail.gmail.com>
	<op.vpncv1mm5jfbqb@paulax>
	<AANLkTikazpo9j53oUmWw_CFoLh=_KYzaVWLbPP72CECB@mail.gmail.com>
Message-ID: <AANLkTinESV_Kk7=FUEDkM41J=ywHbi7wo_+ykj=-Pra3@mail.gmail.com>

Dear Mohnish,

One thing you may try to do is to change the value of starting
magnetization and redo the calculation.
Sometimes in case of magnetic systems (at least those which are
ferromagnetic), the code gets stuck into some local minima. Starting
from a different point might help you to reach the correct ground
state.

Prasenjit

On 21 January 2011 13:00, mohnish pandey <mohnish.iitk at gmail.com> wrote:
> Dear Lorenzo !
> ?? ? ? ? ? ? ? ? ? ? ? ?Can you give me a direction for my question about
> MnSe. I am really struck in it...
>
> On Fri, Jan 21, 2011 at 12:40 PM, Lorenzo Paulatto
> <lorenzo.paulatto at impmc.upmc.fr> wrote:
>>
>> In data 20 gennaio 2011 alle ore 19:37:16, jia chen
>> <jiachen at princeton.edu> ha scritto:
>> > I also have a question about vc-relax. How do you know if your cutoff is
>> > large enough to overcome Pulay stress, or you can do something else to
>> > get
>> > rid of it in you calculations. Thanks.
>>
>> The vc-relax algorithm keeps number of plane waves constant (i.e. it
>> changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress.
>>
>> best regards
>>
>>
>> --
>> Lorenzo Paulatto
>> post-doc @ IMPMC/UPMC - Universit? Paris 6
>> phone: +33 (0)1 44 27 74 89
>> www: ? http://www-int.impmc.upmc.fr/~paulatto/
>>
>> previously (take note of the change!):
>> phd student @ SISSA ?& ?DEMOCRITOS (Trieste)
>> phone: +39 040 3787 511
>> www: ? http://people.sissa.it/~paulatto/
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
> --
> Regards,
> MOHNISH,
> -----------------------------------------------------------------
> Mohnish Pandey
> Y6927262,5th Year dual degree student,
> Department of Chemical Engineering,
> IIT KANPUR, UP, INDIA
> -----------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>



-- 
PRASENJIT GHOSH,
Assistant Professor,
IISER Pune,
First floor, Central Tower, Sai Trinity Building
Garware Circle, Sutarwadi, Pashan
Pune, Maharashtra 411021, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790

From bongani.ngwenya at gmail.com  Fri Jan 21 10:04:50 2011
From: bongani.ngwenya at gmail.com (Bongani Ngwenya)
Date: Fri, 21 Jan 2011 11:04:50 +0200
Subject: [Pw_forum] Pw_forum Digest, Vol 43, Issue 37
In-Reply-To: <mailman.1.1295598860.1163.pw_forum@pwscf.org>
References: <mailman.1.1295598860.1163.pw_forum@pwscf.org>
Message-ID: <AANLkTimDbA5u_=nZ2YMMa+PdRZUhgcJEakAogmJ7s-aF@mail.gmail.com>

I can see that you need to put Mn once in your ATOMIC SPECIES and use Mn
twice to indicate ATOMIC POSITIONS than using Mn1 and Mn2.

On Fri, Jan 21, 2011 at 10:34 AM, <pw_forum-request at pwscf.org> wrote:

> Send Pw_forum mailing list submissions to
>        pw_forum at pwscf.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
>        http://www.democritos.it/mailman/listinfo/pw_forum
> or, via email, send a message with subject or body 'help' to
>        pw_forum-request at pwscf.org
>
> You can reach the person managing the list at
>        pw_forum-owner at pwscf.org
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
>
>
> Today's Topics:
>
>   1. Re: a question about MnSe (jia chen)
>   2. Re: a question about MnSe (Lorenzo Paulatto)
>   3. Re: a question about MnSe (mohnish pandey)
>   4. Re: a question about MnSe (Prasenjit Ghosh)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 20 Jan 2011 13:37:16 -0500
> From: jia chen <jiachen at princeton.edu>
> Subject: Re: [Pw_forum] a question about MnSe
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>        <AANLkTinL+iV_PozddAO0KjEx1CqTALsDnYqLFU0MoLg1 at mail.gmail.com<AANLkTinL%2BiV_PozddAO0KjEx1CqTALsDnYqLFU0MoLg1 at mail.gmail.com>
> >
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear All,
>
> I also have a question about vc-relax. How do you know if your cutoff is
> large enough to overcome Pulay stress, or you can do something else to get
> rid of it in you calculations. Thanks.
>
> Best Wishes
> jia
>
> On Wed, Jan 19, 2011 at 11:57 AM, mohnish pandey <mohnish.iitk at gmail.com
> >wrote:
>
> > Dear QE users,
> >                            I am trying to do bulk calculations for MnSe
> in
> > rocksalt and wurtzite structure. Its has AFM ground state in rocksalt
> > structure but after checking convergence I am finding "rocksalt"
> structure
> > to be energetically higher than wurtzite structure. I am pasting my
> segments
> > of input and output files. Can anybody please help me in figuring out the
> > problem.
> >
> > *INPUT FOR ROCKSALT*
> >
> > &control
> >     calculation = 'vc-relax'
> >     restart_mode='restart',
> >     wf_collect = .true.
> >     prefix='mnse',
> >     pseudo_dir = '/home/mohnish/mnse-rocksalt-bulk',
> >     outdir='/home/mohnish/mnse-rocksalt-bulk',
> >     tprnfor = .true.,
> >     tstress=.true.
> >  /
> >  &system
> >     ibrav=  0, celldm(1)= 10.3026, nat=  4, ntyp= 3,
> >     ecutwfc = 40.0, ecutrho = 320.0,
> >     occupations='smearing', smearing='gauss', degauss=0.01,
> >     nspin=2,
> >     starting_magnetization(1)= 0.0,
> >     starting_magnetization(2)= 0.5,
> >     starting_magnetization(3)=-0.5,
> >  /
> >  &electrons
> >    diagonalization='david'
> >    mixing_mode = 'plain'
> >    mixing_beta = 0.4
> >    conv_thr = 1.0d-8
> >    startingpot = 'file'
> >    startingwfc = 'file'
> >  /
> > &IONS
> >   ion_dynamics='bfgs'
> >   trust_radius_max = 0.40
> >   trust_radius_ini = 0.20
> > /
> > &CELL
> >   cell_dynamics='bfgs',
> > /
> > ATOMIC_SPECIES
> >   Se  78.960 Se.pbe-van.UPF
> >   Mn1 54.938 Mn.pbe-sp-van_mit.UPF
> >   Mn2 54.938 Mn.pbe-sp-van_mit.UPF
> > CELL_PARAMETERS
> > 0.50 0.50 1.00
> > 0.50 1.00 0.50
> > 1.00 0.50 0.50
> > ATOMIC_POSITIONS {crystal}
> >  Se  0.25 0.25 0.25
> >  Se  0.75 0.75 0.75
> >  Mn1 0.0  0.0  0.0
> >  Mn2 0.5  0.5  0.5
> > K_POINTS {automatic}
> > 6 6 6 0 0 0
> >
> > *OUTPUT FOR ROCKSALT*
> >
> >  bfgs converged in   8 scf cycles and   4 bfgs steps
> >      (criteria: energy < 0.10E-03, force < 0.10E-02, cell < 0.50E+00)
> >
> >      End of BFGS Geometry Optimization
> >
> >      Final enthalpy =    -464.4688263706 Ry
> > Begin final coordinates
> >      new unit-cell volume =    533.55466 a.u.^3 (    79.06464 Ang^3 )
> >
> > CELL_PARAMETERS (alat= 10.30260000)
> >    0.494008772   0.494008772   0.990589056
> >    0.494008772   0.990589056   0.494008772
> >    0.990589056   0.494008772   0.494008772
> >
> > ATOMIC_POSITIONS (crystal)
> > Se       0.249999854   0.249999854   0.249999854
> > Se       0.750000146   0.750000146   0.750000146
> > Mn1      0.000000000   0.000000000   0.000000000
> > Mn2      0.500000000   0.500000000   0.500000000
> > End final coordinates
> >
> > *INPUT FOR WURTZITE*
> >
> > &control
> >     calculation = 'vc-relax',
> >     restart_mode='restart',
> >     verbosity = 'high'
> >     wf_collect = .true.
> >     outdir='/home/mohnish/mnse-wurtzite-bulk',
> >     pseudo_dir='/home/mohnish/mnse-wurtzite-bulk'
> >     prefix='mnse',
> >     tstress = .true.,
> >     tprnfor = .true.,
> > /
> >  &system
> >     ibrav=  4, a = 4.178, c = 6.783,nat= 4, ntyp= 3,
> >     ecutwfc =
> > 40,ecutrho=320,occupations='smearing',degauss=0.01,smearing='gaussian',
> >     nspin =2,starting_magnetization(1)=0.5,starting_magnetization(2)=
> > -0.5,
> > /
> >  &electrons
> >    diagonalization='david'
> >    mixing_mode = 'plain'
> >    mixing_beta = 0.4
> >    conv_thr = 1.0d-8
> >    startingpot = 'file'
> >    startingwfc = 'file'
> >  /
> > &IONS
> >   ion_dynamics='bfgs'
> >   trust_radius_max = 0.40
> >   trust_radius_ini = 0.20
> > /
> > &CELL
> >   cell_dynamics='bfgs',
> > /
> > ATOMIC_SPECIES
> >   Mn1 54.938 Mn.pbe-sp-van_mit.UPF
> >   Mn2 54.938 Mn.pbe-sp-van_mit.UPF
> >   Se  78.960 Se.pbe-van.UPF
> > ATOMIC_POSITIONS (crystal)
> >   Mn1  0.000000000  0.000000000000  0.000000000
> >   Mn2  0.333333333  0.666666666667  0.500000000
> >   Se   0.000000000  0.000000000000  0.345000000
> >   Se   0.333333333  0.666666666667  0.845000000
> >  K_POINTS (automatic)
> >  6 6 4 0 0 0
> >
> > *OUTPUT FOR WURTZITE*
> >
> >  End of BFGS Geometry Optimization
> >
> >      Final enthalpy =    -464.4799667612 Ry
> > Begin final coordinates
> >      new unit-cell volume =    681.36082 a.u.^3 (   100.96726 Ang^3 )
> >
> > CELL_PARAMETERS (alat=  7.89527578)
> >    1.001414763   0.000000000   0.000000000
> >   -0.500707382   0.867250625   0.000000000
> >    0.000000000   0.000000000   1.594103933
> >
> > ATOMIC_POSITIONS (crystal)
> > Mn1      0.000000000   0.000000000  -0.014999731
> > Mn2      0.333333333   0.666666667   0.485592670
> > Se       0.000000000   0.000000000   0.359333481
> > Se       0.333333333   0.666666667   0.860073579
> > End final coordinates
> >
> >
> >
> >
> >
> > --
> > Regards,
> > MOHNISH,
> > -----------------------------------------------------------------
> > Mohnish Pandey
> > Y6927262,5th Year dual degree student,
> > Department of Chemical Engineering,
> > IIT KANPUR, UP, INDIA
> > -----------------------------------------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
>
>
> --
> Jia Chen
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://www.democritos.it/pipermail/pw_forum/attachments/20110120/28ba57da/attachment.html
>
> ------------------------------
>
> Message: 2
> Date: Fri, 21 Jan 2011 08:10:41 +0100
> From: "Lorenzo Paulatto" <lorenzo.paulatto at impmc.upmc.fr>
> Subject: Re: [Pw_forum] a question about MnSe
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Message-ID: <op.vpncv1mm5jfbqb at paulax>
> Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes
>
> In data 20 gennaio 2011 alle ore 19:37:16, jia chen
> <jiachen at princeton.edu> ha scritto:
> > I also have a question about vc-relax. How do you know if your cutoff is
> > large enough to overcome Pulay stress, or you can do something else to
> > get
> > rid of it in you calculations. Thanks.
>
> The vc-relax algorithm keeps number of plane waves constant (i.e. it
> changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress.
>
> best regards
>
>
> --
> Lorenzo Paulatto
> post-doc @ IMPMC/UPMC - Universit? Paris 6
> phone: +33 (0)1 44 27 74 89
> www:   http://www-int.impmc.upmc.fr/~paulatto/
>
> previously (take note of the change!):
> phd student @ SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> www:   http://people.sissa.it/~paulatto/
>
>
> ------------------------------
>
> Message: 3
> Date: Fri, 21 Jan 2011 13:00:16 +0530
> From: mohnish pandey <mohnish.iitk at gmail.com>
> Subject: Re: [Pw_forum] a question about MnSe
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>        <AANLkTikazpo9j53oUmWw_CFoLh=_KYzaVWLbPP72CECB at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Lorenzo !
>                        Can you give me a direction for my question about
> MnSe. I am really struck in it...
>
> On Fri, Jan 21, 2011 at 12:40 PM, Lorenzo Paulatto <
> lorenzo.paulatto at impmc.upmc.fr> wrote:
>
> > In data 20 gennaio 2011 alle ore 19:37:16, jia chen
> > <jiachen at princeton.edu> ha scritto:
> > > I also have a question about vc-relax. How do you know if your cutoff
> is
> > > large enough to overcome Pulay stress, or you can do something else to
> > > get
> > > rid of it in you calculations. Thanks.
> >
> > The vc-relax algorithm keeps number of plane waves constant (i.e. it
> > changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress.
> >
> > best regards
> >
> >
> > --
> > Lorenzo Paulatto
> > post-doc @ IMPMC/UPMC - Universit? Paris 6
> > phone: +33 (0)1 44 27 74 89
> > www:   http://www-int.impmc.upmc.fr/~paulatto/
> >
> > previously (take note of the change!):
> > phd student @ SISSA  &  DEMOCRITOS (Trieste)
> > phone: +39 040 3787 511
> > www:   http://people.sissa.it/~paulatto/
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
>
> --
> Regards,
> MOHNISH,
> -----------------------------------------------------------------
> Mohnish Pandey
> Y6927262,5th Year dual degree student,
> Department of Chemical Engineering,
> IIT KANPUR, UP, INDIA
> -----------------------------------------------------------------
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://www.democritos.it/pipermail/pw_forum/attachments/20110121/b6eb6dcc/attachment-0001.htm
>
> ------------------------------
>
> Message: 4
> Date: Fri, 21 Jan 2011 13:44:05 +0530
> From: Prasenjit Ghosh <prasenjit.jnc at gmail.com>
> Subject: Re: [Pw_forum] a question about MnSe
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>        <AANLkTinESV_Kk7=FUEDkM41J=ywHbi7wo_+ykj=-Pra3 at mail.gmail.com>
> Content-Type: text/plain; charset=ISO-8859-1
>
> Dear Mohnish,
>
> One thing you may try to do is to change the value of starting
> magnetization and redo the calculation.
> Sometimes in case of magnetic systems (at least those which are
> ferromagnetic), the code gets stuck into some local minima. Starting
> from a different point might help you to reach the correct ground
> state.
>
> Prasenjit
>
> On 21 January 2011 13:00, mohnish pandey <mohnish.iitk at gmail.com> wrote:
> > Dear Lorenzo !
> > ?? ? ? ? ? ? ? ? ? ? ? ?Can you give me a direction for my question about
> > MnSe. I am really struck in it...
> >
> > On Fri, Jan 21, 2011 at 12:40 PM, Lorenzo Paulatto
> > <lorenzo.paulatto at impmc.upmc.fr> wrote:
> >>
> >> In data 20 gennaio 2011 alle ore 19:37:16, jia chen
> >> <jiachen at princeton.edu> ha scritto:
> >> > I also have a question about vc-relax. How do you know if your cutoff
> is
> >> > large enough to overcome Pulay stress, or you can do something else to
> >> > get
> >> > rid of it in you calculations. Thanks.
> >>
> >> The vc-relax algorithm keeps number of plane waves constant (i.e. it
> >> changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress.
> >>
> >> best regards
> >>
> >>
> >> --
> >> Lorenzo Paulatto
> >> post-doc @ IMPMC/UPMC - Universit? Paris 6
> >> phone: +33 (0)1 44 27 74 89
> >> www: ? http://www-int.impmc.upmc.fr/~paulatto/
> >>
> >> previously (take note of the change!):
> >> phd student @ SISSA ?& ?DEMOCRITOS (Trieste)
> >> phone: +39 040 3787 511
> >> www: ? http://people.sissa.it/~paulatto/
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> > --
> > Regards,
> > MOHNISH,
> > -----------------------------------------------------------------
> > Mohnish Pandey
> > Y6927262,5th Year dual degree student,
> > Department of Chemical Engineering,
> > IIT KANPUR, UP, INDIA
> > -----------------------------------------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
>
>
>
> --
> PRASENJIT GHOSH,
> Assistant Professor,
> IISER Pune,
> First floor, Central Tower, Sai Trinity Building
> Garware Circle, Sutarwadi, Pashan
> Pune, Maharashtra 411021, India
>
> Phone: +91 (20) 2590 8203
> Fax: +91 (20) 2589 9790
>
>
> ------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> End of Pw_forum Digest, Vol 43, Issue 37
> ****************************************
>



-- 
Bongani Ngwenya
Cell: 0027 84 429 5399
Office: 0027 12 420 3114
Fax: 0027 86 517 6293
bongani.ngwenya at gmail.com
mabotho at yahoo.co.uk
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110121/3fa8b130/attachment-0001.htm 

From bongani.ngwenya at gmail.com  Fri Jan 21 10:04:50 2011
From: bongani.ngwenya at gmail.com (Bongani Ngwenya)
Date: Fri, 21 Jan 2011 11:04:50 +0200
Subject: [Pw_forum] Pw_forum Digest, Vol 43, Issue 37
In-Reply-To: <mailman.1.1295598860.1163.pw_forum@pwscf.org>
References: <mailman.1.1295598860.1163.pw_forum@pwscf.org>
Message-ID: <AANLkTimDbA5u_=nZ2YMMa+PdRZUhgcJEakAogmJ7s-aF@mail.gmail.com>

I can see that you need to put Mn once in your ATOMIC SPECIES and use Mn
twice to indicate ATOMIC POSITIONS than using Mn1 and Mn2.

On Fri, Jan 21, 2011 at 10:34 AM, <pw_forum-request at pwscf.org> wrote:

> Send Pw_forum mailing list submissions to
>        pw_forum at pwscf.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
>        http://www.democritos.it/mailman/listinfo/pw_forum
> or, via email, send a message with subject or body 'help' to
>        pw_forum-request at pwscf.org
>
> You can reach the person managing the list at
>        pw_forum-owner at pwscf.org
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
>
>
> Today's Topics:
>
>   1. Re: a question about MnSe (jia chen)
>   2. Re: a question about MnSe (Lorenzo Paulatto)
>   3. Re: a question about MnSe (mohnish pandey)
>   4. Re: a question about MnSe (Prasenjit Ghosh)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 20 Jan 2011 13:37:16 -0500
> From: jia chen <jiachen at princeton.edu>
> Subject: Re: [Pw_forum] a question about MnSe
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>        <AANLkTinL+iV_PozddAO0KjEx1CqTALsDnYqLFU0MoLg1 at mail.gmail.com<AANLkTinL%2BiV_PozddAO0KjEx1CqTALsDnYqLFU0MoLg1 at mail.gmail.com>
> >
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear All,
>
> I also have a question about vc-relax. How do you know if your cutoff is
> large enough to overcome Pulay stress, or you can do something else to get
> rid of it in you calculations. Thanks.
>
> Best Wishes
> jia
>
> On Wed, Jan 19, 2011 at 11:57 AM, mohnish pandey <mohnish.iitk at gmail.com
> >wrote:
>
> > Dear QE users,
> >                            I am trying to do bulk calculations for MnSe
> in
> > rocksalt and wurtzite structure. Its has AFM ground state in rocksalt
> > structure but after checking convergence I am finding "rocksalt"
> structure
> > to be energetically higher than wurtzite structure. I am pasting my
> segments
> > of input and output files. Can anybody please help me in figuring out the
> > problem.
> >
> > *INPUT FOR ROCKSALT*
> >
> > &control
> >     calculation = 'vc-relax'
> >     restart_mode='restart',
> >     wf_collect = .true.
> >     prefix='mnse',
> >     pseudo_dir = '/home/mohnish/mnse-rocksalt-bulk',
> >     outdir='/home/mohnish/mnse-rocksalt-bulk',
> >     tprnfor = .true.,
> >     tstress=.true.
> >  /
> >  &system
> >     ibrav=  0, celldm(1)= 10.3026, nat=  4, ntyp= 3,
> >     ecutwfc = 40.0, ecutrho = 320.0,
> >     occupations='smearing', smearing='gauss', degauss=0.01,
> >     nspin=2,
> >     starting_magnetization(1)= 0.0,
> >     starting_magnetization(2)= 0.5,
> >     starting_magnetization(3)=-0.5,
> >  /
> >  &electrons
> >    diagonalization='david'
> >    mixing_mode = 'plain'
> >    mixing_beta = 0.4
> >    conv_thr = 1.0d-8
> >    startingpot = 'file'
> >    startingwfc = 'file'
> >  /
> > &IONS
> >   ion_dynamics='bfgs'
> >   trust_radius_max = 0.40
> >   trust_radius_ini = 0.20
> > /
> > &CELL
> >   cell_dynamics='bfgs',
> > /
> > ATOMIC_SPECIES
> >   Se  78.960 Se.pbe-van.UPF
> >   Mn1 54.938 Mn.pbe-sp-van_mit.UPF
> >   Mn2 54.938 Mn.pbe-sp-van_mit.UPF
> > CELL_PARAMETERS
> > 0.50 0.50 1.00
> > 0.50 1.00 0.50
> > 1.00 0.50 0.50
> > ATOMIC_POSITIONS {crystal}
> >  Se  0.25 0.25 0.25
> >  Se  0.75 0.75 0.75
> >  Mn1 0.0  0.0  0.0
> >  Mn2 0.5  0.5  0.5
> > K_POINTS {automatic}
> > 6 6 6 0 0 0
> >
> > *OUTPUT FOR ROCKSALT*
> >
> >  bfgs converged in   8 scf cycles and   4 bfgs steps
> >      (criteria: energy < 0.10E-03, force < 0.10E-02, cell < 0.50E+00)
> >
> >      End of BFGS Geometry Optimization
> >
> >      Final enthalpy =    -464.4688263706 Ry
> > Begin final coordinates
> >      new unit-cell volume =    533.55466 a.u.^3 (    79.06464 Ang^3 )
> >
> > CELL_PARAMETERS (alat= 10.30260000)
> >    0.494008772   0.494008772   0.990589056
> >    0.494008772   0.990589056   0.494008772
> >    0.990589056   0.494008772   0.494008772
> >
> > ATOMIC_POSITIONS (crystal)
> > Se       0.249999854   0.249999854   0.249999854
> > Se       0.750000146   0.750000146   0.750000146
> > Mn1      0.000000000   0.000000000   0.000000000
> > Mn2      0.500000000   0.500000000   0.500000000
> > End final coordinates
> >
> > *INPUT FOR WURTZITE*
> >
> > &control
> >     calculation = 'vc-relax',
> >     restart_mode='restart',
> >     verbosity = 'high'
> >     wf_collect = .true.
> >     outdir='/home/mohnish/mnse-wurtzite-bulk',
> >     pseudo_dir='/home/mohnish/mnse-wurtzite-bulk'
> >     prefix='mnse',
> >     tstress = .true.,
> >     tprnfor = .true.,
> > /
> >  &system
> >     ibrav=  4, a = 4.178, c = 6.783,nat= 4, ntyp= 3,
> >     ecutwfc =
> > 40,ecutrho=320,occupations='smearing',degauss=0.01,smearing='gaussian',
> >     nspin =2,starting_magnetization(1)=0.5,starting_magnetization(2)=
> > -0.5,
> > /
> >  &electrons
> >    diagonalization='david'
> >    mixing_mode = 'plain'
> >    mixing_beta = 0.4
> >    conv_thr = 1.0d-8
> >    startingpot = 'file'
> >    startingwfc = 'file'
> >  /
> > &IONS
> >   ion_dynamics='bfgs'
> >   trust_radius_max = 0.40
> >   trust_radius_ini = 0.20
> > /
> > &CELL
> >   cell_dynamics='bfgs',
> > /
> > ATOMIC_SPECIES
> >   Mn1 54.938 Mn.pbe-sp-van_mit.UPF
> >   Mn2 54.938 Mn.pbe-sp-van_mit.UPF
> >   Se  78.960 Se.pbe-van.UPF
> > ATOMIC_POSITIONS (crystal)
> >   Mn1  0.000000000  0.000000000000  0.000000000
> >   Mn2  0.333333333  0.666666666667  0.500000000
> >   Se   0.000000000  0.000000000000  0.345000000
> >   Se   0.333333333  0.666666666667  0.845000000
> >  K_POINTS (automatic)
> >  6 6 4 0 0 0
> >
> > *OUTPUT FOR WURTZITE*
> >
> >  End of BFGS Geometry Optimization
> >
> >      Final enthalpy =    -464.4799667612 Ry
> > Begin final coordinates
> >      new unit-cell volume =    681.36082 a.u.^3 (   100.96726 Ang^3 )
> >
> > CELL_PARAMETERS (alat=  7.89527578)
> >    1.001414763   0.000000000   0.000000000
> >   -0.500707382   0.867250625   0.000000000
> >    0.000000000   0.000000000   1.594103933
> >
> > ATOMIC_POSITIONS (crystal)
> > Mn1      0.000000000   0.000000000  -0.014999731
> > Mn2      0.333333333   0.666666667   0.485592670
> > Se       0.000000000   0.000000000   0.359333481
> > Se       0.333333333   0.666666667   0.860073579
> > End final coordinates
> >
> >
> >
> >
> >
> > --
> > Regards,
> > MOHNISH,
> > -----------------------------------------------------------------
> > Mohnish Pandey
> > Y6927262,5th Year dual degree student,
> > Department of Chemical Engineering,
> > IIT KANPUR, UP, INDIA
> > -----------------------------------------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
>
>
> --
> Jia Chen
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://www.democritos.it/pipermail/pw_forum/attachments/20110120/28ba57da/attachment.html
>
> ------------------------------
>
> Message: 2
> Date: Fri, 21 Jan 2011 08:10:41 +0100
> From: "Lorenzo Paulatto" <lorenzo.paulatto at impmc.upmc.fr>
> Subject: Re: [Pw_forum] a question about MnSe
> To: "PWSCF Forum" <pw_forum at pwscf.org>
> Message-ID: <op.vpncv1mm5jfbqb at paulax>
> Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes
>
> In data 20 gennaio 2011 alle ore 19:37:16, jia chen
> <jiachen at princeton.edu> ha scritto:
> > I also have a question about vc-relax. How do you know if your cutoff is
> > large enough to overcome Pulay stress, or you can do something else to
> > get
> > rid of it in you calculations. Thanks.
>
> The vc-relax algorithm keeps number of plane waves constant (i.e. it
> changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress.
>
> best regards
>
>
> --
> Lorenzo Paulatto
> post-doc @ IMPMC/UPMC - Universit? Paris 6
> phone: +33 (0)1 44 27 74 89
> www:   http://www-int.impmc.upmc.fr/~paulatto/
>
> previously (take note of the change!):
> phd student @ SISSA  &  DEMOCRITOS (Trieste)
> phone: +39 040 3787 511
> www:   http://people.sissa.it/~paulatto/
>
>
> ------------------------------
>
> Message: 3
> Date: Fri, 21 Jan 2011 13:00:16 +0530
> From: mohnish pandey <mohnish.iitk at gmail.com>
> Subject: Re: [Pw_forum] a question about MnSe
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>        <AANLkTikazpo9j53oUmWw_CFoLh=_KYzaVWLbPP72CECB at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Lorenzo !
>                        Can you give me a direction for my question about
> MnSe. I am really struck in it...
>
> On Fri, Jan 21, 2011 at 12:40 PM, Lorenzo Paulatto <
> lorenzo.paulatto at impmc.upmc.fr> wrote:
>
> > In data 20 gennaio 2011 alle ore 19:37:16, jia chen
> > <jiachen at princeton.edu> ha scritto:
> > > I also have a question about vc-relax. How do you know if your cutoff
> is
> > > large enough to overcome Pulay stress, or you can do something else to
> > > get
> > > rid of it in you calculations. Thanks.
> >
> > The vc-relax algorithm keeps number of plane waves constant (i.e. it
> > changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress.
> >
> > best regards
> >
> >
> > --
> > Lorenzo Paulatto
> > post-doc @ IMPMC/UPMC - Universit? Paris 6
> > phone: +33 (0)1 44 27 74 89
> > www:   http://www-int.impmc.upmc.fr/~paulatto/
> >
> > previously (take note of the change!):
> > phd student @ SISSA  &  DEMOCRITOS (Trieste)
> > phone: +39 040 3787 511
> > www:   http://people.sissa.it/~paulatto/
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
>
> --
> Regards,
> MOHNISH,
> -----------------------------------------------------------------
> Mohnish Pandey
> Y6927262,5th Year dual degree student,
> Department of Chemical Engineering,
> IIT KANPUR, UP, INDIA
> -----------------------------------------------------------------
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://www.democritos.it/pipermail/pw_forum/attachments/20110121/b6eb6dcc/attachment-0001.htm
>
> ------------------------------
>
> Message: 4
> Date: Fri, 21 Jan 2011 13:44:05 +0530
> From: Prasenjit Ghosh <prasenjit.jnc at gmail.com>
> Subject: Re: [Pw_forum] a question about MnSe
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>        <AANLkTinESV_Kk7=FUEDkM41J=ywHbi7wo_+ykj=-Pra3 at mail.gmail.com>
> Content-Type: text/plain; charset=ISO-8859-1
>
> Dear Mohnish,
>
> One thing you may try to do is to change the value of starting
> magnetization and redo the calculation.
> Sometimes in case of magnetic systems (at least those which are
> ferromagnetic), the code gets stuck into some local minima. Starting
> from a different point might help you to reach the correct ground
> state.
>
> Prasenjit
>
> On 21 January 2011 13:00, mohnish pandey <mohnish.iitk at gmail.com> wrote:
> > Dear Lorenzo !
> > ?? ? ? ? ? ? ? ? ? ? ? ?Can you give me a direction for my question about
> > MnSe. I am really struck in it...
> >
> > On Fri, Jan 21, 2011 at 12:40 PM, Lorenzo Paulatto
> > <lorenzo.paulatto at impmc.upmc.fr> wrote:
> >>
> >> In data 20 gennaio 2011 alle ore 19:37:16, jia chen
> >> <jiachen at princeton.edu> ha scritto:
> >> > I also have a question about vc-relax. How do you know if your cutoff
> is
> >> > large enough to overcome Pulay stress, or you can do something else to
> >> > get
> >> > rid of it in you calculations. Thanks.
> >>
> >> The vc-relax algorithm keeps number of plane waves constant (i.e. it
> >> changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress.
> >>
> >> best regards
> >>
> >>
> >> --
> >> Lorenzo Paulatto
> >> post-doc @ IMPMC/UPMC - Universit? Paris 6
> >> phone: +33 (0)1 44 27 74 89
> >> www: ? http://www-int.impmc.upmc.fr/~paulatto/
> >>
> >> previously (take note of the change!):
> >> phd student @ SISSA ?& ?DEMOCRITOS (Trieste)
> >> phone: +39 040 3787 511
> >> www: ? http://people.sissa.it/~paulatto/
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> > --
> > Regards,
> > MOHNISH,
> > -----------------------------------------------------------------
> > Mohnish Pandey
> > Y6927262,5th Year dual degree student,
> > Department of Chemical Engineering,
> > IIT KANPUR, UP, INDIA
> > -----------------------------------------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
>
>
>
> --
> PRASENJIT GHOSH,
> Assistant Professor,
> IISER Pune,
> First floor, Central Tower, Sai Trinity Building
> Garware Circle, Sutarwadi, Pashan
> Pune, Maharashtra 411021, India
>
> Phone: +91 (20) 2590 8203
> Fax: +91 (20) 2589 9790
>
>
> ------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> End of Pw_forum Digest, Vol 43, Issue 37
> ****************************************
>



-- 
Bongani Ngwenya
Cell: 0027 84 429 5399
Office: 0027 12 420 3114
Fax: 0027 86 517 6293
bongani.ngwenya at gmail.com
mabotho at yahoo.co.uk
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110121/3fa8b130/attachment-0003.htm 

From degironc at sissa.it  Fri Jan 21 10:12:08 2011
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Fri, 21 Jan 2011 10:12:08 +0100
Subject: [Pw_forum] a question about MnSe    (was Pw_forum Digest, Vol 43,
 Issue 37)
In-Reply-To: <AANLkTimDbA5u_=nZ2YMMa+PdRZUhgcJEakAogmJ7s-aF@mail.gmail.com>
References: <mailman.1.1295598860.1163.pw_forum@pwscf.org>
	<AANLkTimDbA5u_=nZ2YMMa+PdRZUhgcJEakAogmJ7s-aF@mail.gmail.com>
Message-ID: <4D394DE8.7060804@sissa.it>

Dear Bongani Ngwenya,

Please DO NOT reply to a Digest message .. this messes up thread search.

If one is interested in a AFM solution it is correct to define 2 Mn 
species (Mn1 and Mn2) in the ATOMIC_SPECIES card and use the two labels 
in ATOMIC_POSITIONS to distinguish the two types.

stefano



On 01/21/2011 10:04 AM, Bongani Ngwenya wrote:
> I can see that you need to put Mn once in your ATOMIC SPECIES and use Mn
> twice to indicate ATOMIC POSITIONS than using Mn1 and Mn2.
>
> On Fri, Jan 21, 2011 at 10:34 AM,<pw_forum-request at pwscf.org>  wrote:
>
>> Send Pw_forum mailing list submissions to
>>         pw_forum at pwscf.org
>>
>> To subscribe or unsubscribe via the World Wide Web, visit
>>         http://www.democritos.it/mailman/listinfo/pw_forum
>> or, via email, send a message with subject or body 'help' to
>>         pw_forum-request at pwscf.org
>>
>> You can reach the person managing the list at
>>         pw_forum-owner at pwscf.org
>>
>> When replying, please edit your Subject line so it is more specific
>> than "Re: Contents of Pw_forum digest..."
>>
>>
>> Today's Topics:
>>
>>    1. Re: a question about MnSe (jia chen)
>>    2. Re: a question about MnSe (Lorenzo Paulatto)
>>    3. Re: a question about MnSe (mohnish pandey)
>>    4. Re: a question about MnSe (Prasenjit Ghosh)
>>
>>
>> ----------------------------------------------------------------------
>>
>> Message: 1
>> Date: Thu, 20 Jan 2011 13:37:16 -0500
>> From: jia chen<jiachen at princeton.edu>
>> Subject: Re: [Pw_forum] a question about MnSe
>> To: PWSCF Forum<pw_forum at pwscf.org>
>> Message-ID:
>>         <AANLkTinL+iV_PozddAO0KjEx1CqTALsDnYqLFU0MoLg1 at mail.gmail.com<AANLkTinL%2BiV_PozddAO0KjEx1CqTALsDnYqLFU0MoLg1 at mail.gmail.com>
>> Content-Type: text/plain; charset="iso-8859-1"
>>
>> Dear All,
>>
>> I also have a question about vc-relax. How do you know if your cutoff is
>> large enough to overcome Pulay stress, or you can do something else to get
>> rid of it in you calculations. Thanks.
>>
>> Best Wishes
>> jia
>>
>> On Wed, Jan 19, 2011 at 11:57 AM, mohnish pandey<mohnish.iitk at gmail.com
>>> wrote:
>>> Dear QE users,
>>>                             I am trying to do bulk calculations for MnSe
>> in
>>> rocksalt and wurtzite structure. Its has AFM ground state in rocksalt
>>> structure but after checking convergence I am finding "rocksalt"
>> structure
>>> to be energetically higher than wurtzite structure. I am pasting my
>> segments
>>> of input and output files. Can anybody please help me in figuring out the
>>> problem.
>>>
>>> *INPUT FOR ROCKSALT*
>>>
>>> &control
>>>      calculation = 'vc-relax'
>>>      restart_mode='restart',
>>>      wf_collect = .true.
>>>      prefix='mnse',
>>>      pseudo_dir = '/home/mohnish/mnse-rocksalt-bulk',
>>>      outdir='/home/mohnish/mnse-rocksalt-bulk',
>>>      tprnfor = .true.,
>>>      tstress=.true.
>>>   /
>>>   &system
>>>      ibrav=  0, celldm(1)= 10.3026, nat=  4, ntyp= 3,
>>>      ecutwfc = 40.0, ecutrho = 320.0,
>>>      occupations='smearing', smearing='gauss', degauss=0.01,
>>>      nspin=2,
>>>      starting_magnetization(1)= 0.0,
>>>      starting_magnetization(2)= 0.5,
>>>      starting_magnetization(3)=-0.5,
>>>   /
>>>   &electrons
>>>     diagonalization='david'
>>>     mixing_mode = 'plain'
>>>     mixing_beta = 0.4
>>>     conv_thr = 1.0d-8
>>>     startingpot = 'file'
>>>     startingwfc = 'file'
>>>   /
>>> &IONS
>>>    ion_dynamics='bfgs'
>>>    trust_radius_max = 0.40
>>>    trust_radius_ini = 0.20
>>> /
>>> &CELL
>>>    cell_dynamics='bfgs',
>>> /
>>> ATOMIC_SPECIES
>>>    Se  78.960 Se.pbe-van.UPF
>>>    Mn1 54.938 Mn.pbe-sp-van_mit.UPF
>>>    Mn2 54.938 Mn.pbe-sp-van_mit.UPF
>>> CELL_PARAMETERS
>>> 0.50 0.50 1.00
>>> 0.50 1.00 0.50
>>> 1.00 0.50 0.50
>>> ATOMIC_POSITIONS {crystal}
>>>   Se  0.25 0.25 0.25
>>>   Se  0.75 0.75 0.75
>>>   Mn1 0.0  0.0  0.0
>>>   Mn2 0.5  0.5  0.5
>>> K_POINTS {automatic}
>>> 6 6 6 0 0 0
>>>
>>> *OUTPUT FOR ROCKSALT*
>>>
>>>   bfgs converged in   8 scf cycles and   4 bfgs steps
>>>       (criteria: energy<  0.10E-03, force<  0.10E-02, cell<  0.50E+00)
>>>
>>>       End of BFGS Geometry Optimization
>>>
>>>       Final enthalpy =    -464.4688263706 Ry
>>> Begin final coordinates
>>>       new unit-cell volume =    533.55466 a.u.^3 (    79.06464 Ang^3 )
>>>
>>> CELL_PARAMETERS (alat= 10.30260000)
>>>     0.494008772   0.494008772   0.990589056
>>>     0.494008772   0.990589056   0.494008772
>>>     0.990589056   0.494008772   0.494008772
>>>
>>> ATOMIC_POSITIONS (crystal)
>>> Se       0.249999854   0.249999854   0.249999854
>>> Se       0.750000146   0.750000146   0.750000146
>>> Mn1      0.000000000   0.000000000   0.000000000
>>> Mn2      0.500000000   0.500000000   0.500000000
>>> End final coordinates
>>>
>>> *INPUT FOR WURTZITE*
>>>
>>> &control
>>>      calculation = 'vc-relax',
>>>      restart_mode='restart',
>>>      verbosity = 'high'
>>>      wf_collect = .true.
>>>      outdir='/home/mohnish/mnse-wurtzite-bulk',
>>>      pseudo_dir='/home/mohnish/mnse-wurtzite-bulk'
>>>      prefix='mnse',
>>>      tstress = .true.,
>>>      tprnfor = .true.,
>>> /
>>>   &system
>>>      ibrav=  4, a = 4.178, c = 6.783,nat= 4, ntyp= 3,
>>>      ecutwfc =
>>> 40,ecutrho=320,occupations='smearing',degauss=0.01,smearing='gaussian',
>>>      nspin =2,starting_magnetization(1)=0.5,starting_magnetization(2)=
>>> -0.5,
>>> /
>>>   &electrons
>>>     diagonalization='david'
>>>     mixing_mode = 'plain'
>>>     mixing_beta = 0.4
>>>     conv_thr = 1.0d-8
>>>     startingpot = 'file'
>>>     startingwfc = 'file'
>>>   /
>>> &IONS
>>>    ion_dynamics='bfgs'
>>>    trust_radius_max = 0.40
>>>    trust_radius_ini = 0.20
>>> /
>>> &CELL
>>>    cell_dynamics='bfgs',
>>> /
>>> ATOMIC_SPECIES
>>>    Mn1 54.938 Mn.pbe-sp-van_mit.UPF
>>>    Mn2 54.938 Mn.pbe-sp-van_mit.UPF
>>>    Se  78.960 Se.pbe-van.UPF
>>> ATOMIC_POSITIONS (crystal)
>>>    Mn1  0.000000000  0.000000000000  0.000000000
>>>    Mn2  0.333333333  0.666666666667  0.500000000
>>>    Se   0.000000000  0.000000000000  0.345000000
>>>    Se   0.333333333  0.666666666667  0.845000000
>>>   K_POINTS (automatic)
>>>   6 6 4 0 0 0
>>>
>>> *OUTPUT FOR WURTZITE*
>>>
>>>   End of BFGS Geometry Optimization
>>>
>>>       Final enthalpy =    -464.4799667612 Ry
>>> Begin final coordinates
>>>       new unit-cell volume =    681.36082 a.u.^3 (   100.96726 Ang^3 )
>>>
>>> CELL_PARAMETERS (alat=  7.89527578)
>>>     1.001414763   0.000000000   0.000000000
>>>    -0.500707382   0.867250625   0.000000000
>>>     0.000000000   0.000000000   1.594103933
>>>
>>> ATOMIC_POSITIONS (crystal)
>>> Mn1      0.000000000   0.000000000  -0.014999731
>>> Mn2      0.333333333   0.666666667   0.485592670
>>> Se       0.000000000   0.000000000   0.359333481
>>> Se       0.333333333   0.666666667   0.860073579
>>> End final coordinates
>>>
>>>
>>>
>>>
>>>
>>> --
>>> Regards,
>>> MOHNISH,
>>> -----------------------------------------------------------------
>>> Mohnish Pandey
>>> Y6927262,5th Year dual degree student,
>>> Department of Chemical Engineering,
>>> IIT KANPUR, UP, INDIA
>>> -----------------------------------------------------------------
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>
>>>
>>
>> --
>> Jia Chen
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
>> URL:
>> http://www.democritos.it/pipermail/pw_forum/attachments/20110120/28ba57da/attachment.html
>>
>> ------------------------------
>>
>> Message: 2
>> Date: Fri, 21 Jan 2011 08:10:41 +0100
>> From: "Lorenzo Paulatto"<lorenzo.paulatto at impmc.upmc.fr>
>> Subject: Re: [Pw_forum] a question about MnSe
>> To: "PWSCF Forum"<pw_forum at pwscf.org>
>> Message-ID:<op.vpncv1mm5jfbqb at paulax>
>> Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes
>>
>> In data 20 gennaio 2011 alle ore 19:37:16, jia chen
>> <jiachen at princeton.edu>  ha scritto:
>>> I also have a question about vc-relax. How do you know if your cutoff is
>>> large enough to overcome Pulay stress, or you can do something else to
>>> get
>>> rid of it in you calculations. Thanks.
>> The vc-relax algorithm keeps number of plane waves constant (i.e. it
>> changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress.
>>
>> best regards
>>
>>
>> --
>> Lorenzo Paulatto
>> post-doc @ IMPMC/UPMC - Universit? Paris 6
>> phone: +33 (0)1 44 27 74 89
>> www:   http://www-int.impmc.upmc.fr/~paulatto/
>>
>> previously (take note of the change!):
>> phd student @ SISSA&   DEMOCRITOS (Trieste)
>> phone: +39 040 3787 511
>> www:   http://people.sissa.it/~paulatto/
>>
>>
>> ------------------------------
>>
>> Message: 3
>> Date: Fri, 21 Jan 2011 13:00:16 +0530
>> From: mohnish pandey<mohnish.iitk at gmail.com>
>> Subject: Re: [Pw_forum] a question about MnSe
>> To: PWSCF Forum<pw_forum at pwscf.org>
>> Message-ID:
>>         <AANLkTikazpo9j53oUmWw_CFoLh=_KYzaVWLbPP72CECB at mail.gmail.com>
>> Content-Type: text/plain; charset="iso-8859-1"
>>
>> Dear Lorenzo !
>>                         Can you give me a direction for my question about
>> MnSe. I am really struck in it...
>>
>> On Fri, Jan 21, 2011 at 12:40 PM, Lorenzo Paulatto<
>> lorenzo.paulatto at impmc.upmc.fr>  wrote:
>>
>>> In data 20 gennaio 2011 alle ore 19:37:16, jia chen
>>> <jiachen at princeton.edu>  ha scritto:
>>>> I also have a question about vc-relax. How do you know if your cutoff
>> is
>>>> large enough to overcome Pulay stress, or you can do something else to
>>>> get
>>>> rid of it in you calculations. Thanks.
>>> The vc-relax algorithm keeps number of plane waves constant (i.e. it
>>> changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress.
>>>
>>> best regards
>>>
>>>
>>> --
>>> Lorenzo Paulatto
>>> post-doc @ IMPMC/UPMC - Universit? Paris 6
>>> phone: +33 (0)1 44 27 74 89
>>> www:   http://www-int.impmc.upmc.fr/~paulatto/
>>>
>>> previously (take note of the change!):
>>> phd student @ SISSA&   DEMOCRITOS (Trieste)
>>> phone: +39 040 3787 511
>>> www:   http://people.sissa.it/~paulatto/
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>
>>
>>
>> --
>> Regards,
>> MOHNISH,
>> -----------------------------------------------------------------
>> Mohnish Pandey
>> Y6927262,5th Year dual degree student,
>> Department of Chemical Engineering,
>> IIT KANPUR, UP, INDIA
>> -----------------------------------------------------------------
>> -------------- next part --------------
>> An HTML attachment was scrubbed...
>> URL:
>> http://www.democritos.it/pipermail/pw_forum/attachments/20110121/b6eb6dcc/attachment-0001.htm
>>
>> ------------------------------
>>
>> Message: 4
>> Date: Fri, 21 Jan 2011 13:44:05 +0530
>> From: Prasenjit Ghosh<prasenjit.jnc at gmail.com>
>> Subject: Re: [Pw_forum] a question about MnSe
>> To: PWSCF Forum<pw_forum at pwscf.org>
>> Message-ID:
>>         <AANLkTinESV_Kk7=FUEDkM41J=ywHbi7wo_+ykj=-Pra3 at mail.gmail.com>
>> Content-Type: text/plain; charset=ISO-8859-1
>>
>> Dear Mohnish,
>>
>> One thing you may try to do is to change the value of starting
>> magnetization and redo the calculation.
>> Sometimes in case of magnetic systems (at least those which are
>> ferromagnetic), the code gets stuck into some local minima. Starting
>> from a different point might help you to reach the correct ground
>> state.
>>
>> Prasenjit
>>
>> On 21 January 2011 13:00, mohnish pandey<mohnish.iitk at gmail.com>  wrote:
>>> Dear Lorenzo !
>>> ?? ? ? ? ? ? ? ? ? ? ? ?Can you give me a direction for my question about
>>> MnSe. I am really struck in it...
>>>
>>> On Fri, Jan 21, 2011 at 12:40 PM, Lorenzo Paulatto
>>> <lorenzo.paulatto at impmc.upmc.fr>  wrote:
>>>> In data 20 gennaio 2011 alle ore 19:37:16, jia chen
>>>> <jiachen at princeton.edu>  ha scritto:
>>>>> I also have a question about vc-relax. How do you know if your cutoff
>> is
>>>>> large enough to overcome Pulay stress, or you can do something else to
>>>>> get
>>>>> rid of it in you calculations. Thanks.
>>>> The vc-relax algorithm keeps number of plane waves constant (i.e. it
>>>> changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress.
>>>>
>>>> best regards
>>>>
>>>>
>>>> --
>>>> Lorenzo Paulatto
>>>> post-doc @ IMPMC/UPMC - Universit? Paris 6
>>>> phone: +33 (0)1 44 27 74 89
>>>> www: ? http://www-int.impmc.upmc.fr/~paulatto/
>>>>
>>>> previously (take note of the change!):
>>>> phd student @ SISSA ?&  ?DEMOCRITOS (Trieste)
>>>> phone: +39 040 3787 511
>>>> www: ? http://people.sissa.it/~paulatto/
>>>> _______________________________________________
>>>> Pw_forum mailing list
>>>> Pw_forum at pwscf.org
>>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>
>>>
>>> --
>>> Regards,
>>> MOHNISH,
>>> -----------------------------------------------------------------
>>> Mohnish Pandey
>>> Y6927262,5th Year dual degree student,
>>> Department of Chemical Engineering,
>>> IIT KANPUR, UP, INDIA
>>> -----------------------------------------------------------------
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>
>>>
>>
>>
>> --
>> PRASENJIT GHOSH,
>> Assistant Professor,
>> IISER Pune,
>> First floor, Central Tower, Sai Trinity Building
>> Garware Circle, Sutarwadi, Pashan
>> Pune, Maharashtra 411021, India
>>
>> Phone: +91 (20) 2590 8203
>> Fax: +91 (20) 2589 9790
>>
>>
>> ------------------------------
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>> End of Pw_forum Digest, Vol 43, Issue 37
>> ****************************************
>>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110121/f4b3b5b9/attachment-0001.htm 

From mohnish.iitk at gmail.com  Fri Jan 21 12:54:49 2011
From: mohnish.iitk at gmail.com (mohnish pandey)
Date: Fri, 21 Jan 2011 17:24:49 +0530
Subject: [Pw_forum] a question about MnSe
In-Reply-To: <AANLkTinESV_Kk7=FUEDkM41J=ywHbi7wo_+ykj=-Pra3@mail.gmail.com>
References: <AANLkTi=6t87Ondpery+0q_v-y9=9u2i3Hn7BBOy_ob4K@mail.gmail.com>
	<AANLkTinL+iV_PozddAO0KjEx1CqTALsDnYqLFU0MoLg1@mail.gmail.com>
	<op.vpncv1mm5jfbqb@paulax>
	<AANLkTikazpo9j53oUmWw_CFoLh=_KYzaVWLbPP72CECB@mail.gmail.com>
	<AANLkTinESV_Kk7=FUEDkM41J=ywHbi7wo_+ykj=-Pra3@mail.gmail.com>
Message-ID: <AANLkTinKdrnkCBYrovK_QHBHvG-1LS=DydrjEvCbcgCj@mail.gmail.com>

Dear Prof. Prasenjit!
                               I have tried many initial magnetizations but
final results are more or less same. I am not able to figure out the
problem....

On Fri, Jan 21, 2011 at 1:44 PM, Prasenjit Ghosh <prasenjit.jnc at gmail.com>wrote:

> Dear Mohnish,
>
> One thing you may try to do is to change the value of starting
> magnetization and redo the calculation.
> Sometimes in case of magnetic systems (at least those which are
> ferromagnetic), the code gets stuck into some local minima. Starting
> from a different point might help you to reach the correct ground
> state.
>
> Prasenjit
>
> On 21 January 2011 13:00, mohnish pandey <mohnish.iitk at gmail.com> wrote:
> > Dear Lorenzo !
> >                         Can you give me a direction for my question about
> > MnSe. I am really struck in it...
> >
> > On Fri, Jan 21, 2011 at 12:40 PM, Lorenzo Paulatto
> > <lorenzo.paulatto at impmc.upmc.fr> wrote:
> >>
> >> In data 20 gennaio 2011 alle ore 19:37:16, jia chen
> >> <jiachen at princeton.edu> ha scritto:
> >> > I also have a question about vc-relax. How do you know if your cutoff
> is
> >> > large enough to overcome Pulay stress, or you can do something else to
> >> > get
> >> > rid of it in you calculations. Thanks.
> >>
> >> The vc-relax algorithm keeps number of plane waves constant (i.e. it
> >> changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress.
> >>
> >> best regards
> >>
> >>
> >> --
> >> Lorenzo Paulatto
> >> post-doc @ IMPMC/UPMC - Universit? Paris 6
> >> phone: +33 (0)1 44 27 74 89
> >> www:   http://www-int.impmc.upmc.fr/~paulatto/
> >>
> >> previously (take note of the change!):
> >> phd student @ SISSA  &  DEMOCRITOS (Trieste)
> >> phone: +39 040 3787 511
> >> www:   http://people.sissa.it/~paulatto/
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> > --
> > Regards,
> > MOHNISH,
> > -----------------------------------------------------------------
> > Mohnish Pandey
> > Y6927262,5th Year dual degree student,
> > Department of Chemical Engineering,
> > IIT KANPUR, UP, INDIA
> > -----------------------------------------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
>
>
>
> --
> PRASENJIT GHOSH,
> Assistant Professor,
> IISER Pune,
> First floor, Central Tower, Sai Trinity Building
> Garware Circle, Sutarwadi, Pashan
> Pune, Maharashtra 411021, India
>
> Phone: +91 (20) 2590 8203
> Fax: +91 (20) 2589 9790
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
-----------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110121/e3862528/attachment.htm 

From ttduyle at gmail.com  Fri Jan 21 13:31:03 2011
From: ttduyle at gmail.com (Duy Le)
Date: Fri, 21 Jan 2011 07:31:03 -0500
Subject: [Pw_forum] a question about MnSe
In-Reply-To: <AANLkTinKdrnkCBYrovK_QHBHvG-1LS=DydrjEvCbcgCj@mail.gmail.com>
References: <AANLkTi=6t87Ondpery+0q_v-y9=9u2i3Hn7BBOy_ob4K@mail.gmail.com>
	<AANLkTinL+iV_PozddAO0KjEx1CqTALsDnYqLFU0MoLg1@mail.gmail.com>
	<op.vpncv1mm5jfbqb@paulax>
	<AANLkTikazpo9j53oUmWw_CFoLh=_KYzaVWLbPP72CECB@mail.gmail.com>
	<AANLkTinESV_Kk7=FUEDkM41J=ywHbi7wo_+ykj=-Pra3@mail.gmail.com>
	<AANLkTinKdrnkCBYrovK_QHBHvG-1LS=DydrjEvCbcgCj@mail.gmail.com>
Message-ID: <AANLkTimwWK0uOEriNiHuALVG2Zcku7kyheih43uMaEGx@mail.gmail.com>

What are the magnetic moment of Mn you got? Are they expected values?
--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



On Fri, Jan 21, 2011 at 6:54 AM, mohnish pandey <mohnish.iitk at gmail.com> wrote:
> Dear Prof. Prasenjit!
> ?? ? ? ? ? ? ? ? ? ? ? ? ? ? ? I have tried many initial magnetizations but
> final results are more or less same. I am not able to figure out the
> problem....
>
> On Fri, Jan 21, 2011 at 1:44 PM, Prasenjit Ghosh <prasenjit.jnc at gmail.com>
> wrote:
>>
>> Dear Mohnish,
>>
>> One thing you may try to do is to change the value of starting
>> magnetization and redo the calculation.
>> Sometimes in case of magnetic systems (at least those which are
>> ferromagnetic), the code gets stuck into some local minima. Starting
>> from a different point might help you to reach the correct ground
>> state.
>>
>> Prasenjit
>>
>> On 21 January 2011 13:00, mohnish pandey <mohnish.iitk at gmail.com> wrote:
>> > Dear Lorenzo !
>> > ?? ? ? ? ? ? ? ? ? ? ? ?Can you give me a direction for my question
>> > about
>> > MnSe. I am really struck in it...
>> >
>> > On Fri, Jan 21, 2011 at 12:40 PM, Lorenzo Paulatto
>> > <lorenzo.paulatto at impmc.upmc.fr> wrote:
>> >>
>> >> In data 20 gennaio 2011 alle ore 19:37:16, jia chen
>> >> <jiachen at princeton.edu> ha scritto:
>> >> > I also have a question about vc-relax. How do you know if your cutoff
>> >> > is
>> >> > large enough to overcome Pulay stress, or you can do something else
>> >> > to
>> >> > get
>> >> > rid of it in you calculations. Thanks.
>> >>
>> >> The vc-relax algorithm keeps number of plane waves constant (i.e. it
>> >> changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress.
>> >>
>> >> best regards
>> >>
>> >>
>> >> --
>> >> Lorenzo Paulatto
>> >> post-doc @ IMPMC/UPMC - Universit? Paris 6
>> >> phone: +33 (0)1 44 27 74 89
>> >> www: ? http://www-int.impmc.upmc.fr/~paulatto/
>> >>
>> >> previously (take note of the change!):
>> >> phd student @ SISSA ?& ?DEMOCRITOS (Trieste)
>> >> phone: +39 040 3787 511
>> >> www: ? http://people.sissa.it/~paulatto/
>> >> _______________________________________________
>> >> Pw_forum mailing list
>> >> Pw_forum at pwscf.org
>> >> http://www.democritos.it/mailman/listinfo/pw_forum
>> >
>> >
>> >
>> > --
>> > Regards,
>> > MOHNISH,
>> > -----------------------------------------------------------------
>> > Mohnish Pandey
>> > Y6927262,5th Year dual degree student,
>> > Department of Chemical Engineering,
>> > IIT KANPUR, UP, INDIA
>> > -----------------------------------------------------------------
>> >
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://www.democritos.it/mailman/listinfo/pw_forum
>> >
>> >
>>
>>
>>
>> --
>> PRASENJIT GHOSH,
>> Assistant Professor,
>> IISER Pune,
>> First floor, Central Tower, Sai Trinity Building
>> Garware Circle, Sutarwadi, Pashan
>> Pune, Maharashtra 411021, India
>>
>> Phone: +91 (20) 2590 8203
>> Fax: +91 (20) 2589 9790
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
> --
> Regards,
> MOHNISH,
> -----------------------------------------------------------------
> Mohnish Pandey
> Y6927262,5th Year dual degree student,
> Department of Chemical Engineering,
> IIT KANPUR, UP, INDIA
> -----------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>

From mohnish.iitk at gmail.com  Fri Jan 21 14:15:44 2011
From: mohnish.iitk at gmail.com (mohnish pandey)
Date: Fri, 21 Jan 2011 18:45:44 +0530
Subject: [Pw_forum] a question about MnSe
In-Reply-To: <AANLkTimwWK0uOEriNiHuALVG2Zcku7kyheih43uMaEGx@mail.gmail.com>
References: <AANLkTi=6t87Ondpery+0q_v-y9=9u2i3Hn7BBOy_ob4K@mail.gmail.com>
	<AANLkTinL+iV_PozddAO0KjEx1CqTALsDnYqLFU0MoLg1@mail.gmail.com>
	<op.vpncv1mm5jfbqb@paulax>
	<AANLkTikazpo9j53oUmWw_CFoLh=_KYzaVWLbPP72CECB@mail.gmail.com>
	<AANLkTinESV_Kk7=FUEDkM41J=ywHbi7wo_+ykj=-Pra3@mail.gmail.com>
	<AANLkTinKdrnkCBYrovK_QHBHvG-1LS=DydrjEvCbcgCj@mail.gmail.com>
	<AANLkTimwWK0uOEriNiHuALVG2Zcku7kyheih43uMaEGx@mail.gmail.com>
Message-ID: <AANLkTimWT8soOaWPM+0bwc93hSBgWoA9tyPD17c=G+fK@mail.gmail.com>

Dear Duy,
               I have done Lowdin analysis for MnSe wurtzite and rocksalt
structure. The results for total polarization are:
*Wurtzite :*
Mn1  ~ 1.82
Mn2 ~ -1.80
Sn  ~  0.0
Spilling parameter = 0.31

*Rocksalt:*
Mn1 ~  0.40
Mn2 ~ -0.40
Sn  ~   0.0
Spilling parameter = 0.48

On Fri, Jan 21, 2011 at 6:01 PM, Duy Le <ttduyle at gmail.com> wrote:

> What are the magnetic moment of Mn you got? Are they expected values?
> --------------------------------------------------
> Duy Le
> PhD Student
> Department of Physics
> University of Central Florida.
>
> "Men don't need hand to do things"
>
>
>
> On Fri, Jan 21, 2011 at 6:54 AM, mohnish pandey <mohnish.iitk at gmail.com>
> wrote:
> > Dear Prof. Prasenjit!
> >                                I have tried many initial magnetizations
> but
> > final results are more or less same. I am not able to figure out the
> > problem....
> >
> > On Fri, Jan 21, 2011 at 1:44 PM, Prasenjit Ghosh <
> prasenjit.jnc at gmail.com>
> > wrote:
> >>
> >> Dear Mohnish,
> >>
> >> One thing you may try to do is to change the value of starting
> >> magnetization and redo the calculation.
> >> Sometimes in case of magnetic systems (at least those which are
> >> ferromagnetic), the code gets stuck into some local minima. Starting
> >> from a different point might help you to reach the correct ground
> >> state.
> >>
> >> Prasenjit
> >>
> >> On 21 January 2011 13:00, mohnish pandey <mohnish.iitk at gmail.com>
> wrote:
> >> > Dear Lorenzo !
> >> >                         Can you give me a direction for my question
> >> > about
> >> > MnSe. I am really struck in it...
> >> >
> >> > On Fri, Jan 21, 2011 at 12:40 PM, Lorenzo Paulatto
> >> > <lorenzo.paulatto at impmc.upmc.fr> wrote:
> >> >>
> >> >> In data 20 gennaio 2011 alle ore 19:37:16, jia chen
> >> >> <jiachen at princeton.edu> ha scritto:
> >> >> > I also have a question about vc-relax. How do you know if your
> cutoff
> >> >> > is
> >> >> > large enough to overcome Pulay stress, or you can do something else
> >> >> > to
> >> >> > get
> >> >> > rid of it in you calculations. Thanks.
> >> >>
> >> >> The vc-relax algorithm keeps number of plane waves constant (i.e. it
> >> >> changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress.
> >> >>
> >> >> best regards
> >> >>
> >> >>
> >> >> --
> >> >> Lorenzo Paulatto
> >> >> post-doc @ IMPMC/UPMC - Universit? Paris 6
> >> >> phone: +33 (0)1 44 27 74 89
> >> >> www:   http://www-int.impmc.upmc.fr/~paulatto/
> >> >>
> >> >> previously (take note of the change!):
> >> >> phd student @ SISSA  &  DEMOCRITOS (Trieste)
> >> >> phone: +39 040 3787 511
> >> >> www:   http://people.sissa.it/~paulatto/
> >> >> _______________________________________________
> >> >> Pw_forum mailing list
> >> >> Pw_forum at pwscf.org
> >> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >> >
> >> >
> >> >
> >> > --
> >> > Regards,
> >> > MOHNISH,
> >> > -----------------------------------------------------------------
> >> > Mohnish Pandey
> >> > Y6927262,5th Year dual degree student,
> >> > Department of Chemical Engineering,
> >> > IIT KANPUR, UP, INDIA
> >> > -----------------------------------------------------------------
> >> >
> >> > _______________________________________________
> >> > Pw_forum mailing list
> >> > Pw_forum at pwscf.org
> >> > http://www.democritos.it/mailman/listinfo/pw_forum
> >> >
> >> >
> >>
> >>
> >>
> >> --
> >> PRASENJIT GHOSH,
> >> Assistant Professor,
> >> IISER Pune,
> >> First floor, Central Tower, Sai Trinity Building
> >> Garware Circle, Sutarwadi, Pashan
> >> Pune, Maharashtra 411021, India
> >>
> >> Phone: +91 (20) 2590 8203
> >> Fax: +91 (20) 2589 9790
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> > --
> > Regards,
> > MOHNISH,
> > -----------------------------------------------------------------
> > Mohnish Pandey
> > Y6927262,5th Year dual degree student,
> > Department of Chemical Engineering,
> > IIT KANPUR, UP, INDIA
> > -----------------------------------------------------------------
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
-----------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110121/9f8a6a20/attachment.htm 

From giannozz at democritos.it  Fri Jan 21 14:32:53 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Fri, 21 Jan 2011 14:32:53 +0100
Subject: [Pw_forum] a question about MnSe
In-Reply-To: <AANLkTi=6t87Ondpery+0q_v-y9=9u2i3Hn7BBOy_ob4K@mail.gmail.com>
References: <AANLkTi=6t87Ondpery+0q_v-y9=9u2i3Hn7BBOy_ob4K@mail.gmail.com>
Message-ID: <4D398B05.5020500@democritos.it>

mohnish pandey wrote:

> I am trying to do bulk calculations for MnSe in rocksalt and wurtzite structure.
> It has AFM ground state in rocksalt structure but after checking convergence I am 
> finding "rocksalt" structure to be energetically higher than wurtzite structure.

getting correct results in Mn systems is far from obvious. Is there any
independent evidence (i.e. other calculations) that plain DFT (PBE in
your case) gives the correct ground state?

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From xrhino at gmail.com  Fri Jan 21 21:11:08 2011
From: xrhino at gmail.com (Yuyang Zhang)
Date: Fri, 21 Jan 2011 15:11:08 -0500
Subject: [Pw_forum] parallel efficiency for large system
Message-ID: <AANLkTinBi8X7osXz0sXM1FhDzg1w14rf_-pKdZwDFSCN@mail.gmail.com>

Dear All,

I am now carrying on the calculation for a system with 2300 electrons in a
20x22x25 angstrom^3 supercell.

I always submit jobs on a blue-gene type machine with 512 CPUs (power 470)
connected with infiniband.

In VASP, time scale for a single SCF step is about 150 sec (spin polarized,
gamma point only, 400 eV energy cutoff)

In PWSCF, with a 25Ry energy cutoff, a single SCF step will take 3000 sec
(spin polarized , gamma point only, -npool=2).

I check "massive parallel" on the manual and the arxive of this mailing
list, and try to use -ntg tag when submitting the jobs but no significant
improvement.

There is no reason that PWSCF runs 20 times slower than VASP.  Does anyone
have experience to improve the parallel efficiency for these large systems?

Best,

Yuyang Zhang

Nanoscale Physics and Devices Laboratory
Institute of Physics, Chinese Academy of Sciences
Beijing 100190, P. R. China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110121/de462fba/attachment.htm 

From ttduyle at gmail.com  Fri Jan 21 21:48:32 2011
From: ttduyle at gmail.com (Duy Le)
Date: Fri, 21 Jan 2011 15:48:32 -0500
Subject: [Pw_forum] a question about MnSe
In-Reply-To: <AANLkTimWT8soOaWPM+0bwc93hSBgWoA9tyPD17c=G+fK@mail.gmail.com>
References: <AANLkTi=6t87Ondpery+0q_v-y9=9u2i3Hn7BBOy_ob4K@mail.gmail.com>
	<AANLkTinL+iV_PozddAO0KjEx1CqTALsDnYqLFU0MoLg1@mail.gmail.com>
	<op.vpncv1mm5jfbqb@paulax>
	<AANLkTikazpo9j53oUmWw_CFoLh=_KYzaVWLbPP72CECB@mail.gmail.com>
	<AANLkTinESV_Kk7=FUEDkM41J=ywHbi7wo_+ykj=-Pra3@mail.gmail.com>
	<AANLkTinKdrnkCBYrovK_QHBHvG-1LS=DydrjEvCbcgCj@mail.gmail.com>
	<AANLkTimwWK0uOEriNiHuALVG2Zcku7kyheih43uMaEGx@mail.gmail.com>
	<AANLkTimWT8soOaWPM+0bwc93hSBgWoA9tyPD17c=G+fK@mail.gmail.com>
Message-ID: <AANLkTi=FwYH8LEtN6wxRme+_PbGs27=B=81oRW4byxBp@mail.gmail.com>

Hi,
These numbers mean nothing to me. What I meant was whether these
numbers are close to what you expected or close to any available
experimental or theoretical data. The spin polarized calculation is
little bit tricky, the system may stuck in any local minimum.


--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



On Fri, Jan 21, 2011 at 8:15 AM, mohnish pandey <mohnish.iitk at gmail.com> wrote:
> Dear Duy,
> ?? ? ? ? ? ? ? I have done Lowdin analysis for MnSe wurtzite and rocksalt
> structure. The results for total polarization are:
> Wurtzite :
> Mn1 ?~ 1.82
> Mn2 ~ -1.80
> Sn ?~ ?0.0
> Spilling parameter = 0.31
> Rocksalt:
> Mn1 ~ ?0.40
> Mn2 ~ -0.40
> Sn ?~ ? 0.0
> Spilling parameter = 0.48
>
> On Fri, Jan 21, 2011 at 6:01 PM, Duy Le <ttduyle at gmail.com> wrote:
>>
>> What are the magnetic moment of Mn you got? Are they expected values?
>> --------------------------------------------------
>> Duy Le
>> PhD Student
>> Department of Physics
>> University of Central Florida.
>>
>> "Men don't need hand to do things"
>>
>>
>>
>> On Fri, Jan 21, 2011 at 6:54 AM, mohnish pandey <mohnish.iitk at gmail.com>
>> wrote:
>> > Dear Prof. Prasenjit!
>> > ?? ? ? ? ? ? ? ? ? ? ? ? ? ? ? I have tried many initial magnetizations
>> > but
>> > final results are more or less same. I am not able to figure out the
>> > problem....
>> >
>> > On Fri, Jan 21, 2011 at 1:44 PM, Prasenjit Ghosh
>> > <prasenjit.jnc at gmail.com>
>> > wrote:
>> >>
>> >> Dear Mohnish,
>> >>
>> >> One thing you may try to do is to change the value of starting
>> >> magnetization and redo the calculation.
>> >> Sometimes in case of magnetic systems (at least those which are
>> >> ferromagnetic), the code gets stuck into some local minima. Starting
>> >> from a different point might help you to reach the correct ground
>> >> state.
>> >>
>> >> Prasenjit
>> >>
>> >> On 21 January 2011 13:00, mohnish pandey <mohnish.iitk at gmail.com>
>> >> wrote:
>> >> > Dear Lorenzo !
>> >> > ?? ? ? ? ? ? ? ? ? ? ? ?Can you give me a direction for my question
>> >> > about
>> >> > MnSe. I am really struck in it...
>> >> >
>> >> > On Fri, Jan 21, 2011 at 12:40 PM, Lorenzo Paulatto
>> >> > <lorenzo.paulatto at impmc.upmc.fr> wrote:
>> >> >>
>> >> >> In data 20 gennaio 2011 alle ore 19:37:16, jia chen
>> >> >> <jiachen at princeton.edu> ha scritto:
>> >> >> > I also have a question about vc-relax. How do you know if your
>> >> >> > cutoff
>> >> >> > is
>> >> >> > large enough to overcome Pulay stress, or you can do something
>> >> >> > else
>> >> >> > to
>> >> >> > get
>> >> >> > rid of it in you calculations. Thanks.
>> >> >>
>> >> >> The vc-relax algorithm keeps number of plane waves constant (i.e. it
>> >> >> changes ecutwfc as ~ V^3/2) in order to avoid Pulay stress.
>> >> >>
>> >> >> best regards
>> >> >>
>> >> >>
>> >> >> --
>> >> >> Lorenzo Paulatto
>> >> >> post-doc @ IMPMC/UPMC - Universit? Paris 6
>> >> >> phone: +33 (0)1 44 27 74 89
>> >> >> www: ? http://www-int.impmc.upmc.fr/~paulatto/
>> >> >>
>> >> >> previously (take note of the change!):
>> >> >> phd student @ SISSA ?& ?DEMOCRITOS (Trieste)
>> >> >> phone: +39 040 3787 511
>> >> >> www: ? http://people.sissa.it/~paulatto/
>> >> >> _______________________________________________
>> >> >> Pw_forum mailing list
>> >> >> Pw_forum at pwscf.org
>> >> >> http://www.democritos.it/mailman/listinfo/pw_forum
>> >> >
>> >> >
>> >> >
>> >> > --
>> >> > Regards,
>> >> > MOHNISH,
>> >> > -----------------------------------------------------------------
>> >> > Mohnish Pandey
>> >> > Y6927262,5th Year dual degree student,
>> >> > Department of Chemical Engineering,
>> >> > IIT KANPUR, UP, INDIA
>> >> > -----------------------------------------------------------------
>> >> >
>> >> > _______________________________________________
>> >> > Pw_forum mailing list
>> >> > Pw_forum at pwscf.org
>> >> > http://www.democritos.it/mailman/listinfo/pw_forum
>> >> >
>> >> >
>> >>
>> >>
>> >>
>> >> --
>> >> PRASENJIT GHOSH,
>> >> Assistant Professor,
>> >> IISER Pune,
>> >> First floor, Central Tower, Sai Trinity Building
>> >> Garware Circle, Sutarwadi, Pashan
>> >> Pune, Maharashtra 411021, India
>> >>
>> >> Phone: +91 (20) 2590 8203
>> >> Fax: +91 (20) 2589 9790
>> >> _______________________________________________
>> >> Pw_forum mailing list
>> >> Pw_forum at pwscf.org
>> >> http://www.democritos.it/mailman/listinfo/pw_forum
>> >
>> >
>> >
>> > --
>> > Regards,
>> > MOHNISH,
>> > -----------------------------------------------------------------
>> > Mohnish Pandey
>> > Y6927262,5th Year dual degree student,
>> > Department of Chemical Engineering,
>> > IIT KANPUR, UP, INDIA
>> > -----------------------------------------------------------------
>> >
>> > _______________________________________________
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://www.democritos.it/mailman/listinfo/pw_forum
>> >
>> >
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
> --
> Regards,
> MOHNISH,
> -----------------------------------------------------------------
> Mohnish Pandey
> Y6927262,5th Year dual degree student,
> Department of Chemical Engineering,
> IIT KANPUR, UP, INDIA
> -----------------------------------------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>

From giannozz at democritos.it  Fri Jan 21 22:10:33 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Fri, 21 Jan 2011 22:10:33 +0100
Subject: [Pw_forum] parallel efficiency for large system
In-Reply-To: <AANLkTinBi8X7osXz0sXM1FhDzg1w14rf_-pKdZwDFSCN@mail.gmail.com>
References: <AANLkTinBi8X7osXz0sXM1FhDzg1w14rf_-pKdZwDFSCN@mail.gmail.com>
Message-ID: <6C1EE9A0-BDE6-4BE7-B86F-21C6923EE2A8@democritos.it>

Please provide an output
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222





From sclauzer at sissa.it  Fri Jan 21 22:31:09 2011
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Fri, 21 Jan 2011 22:31:09 +0100
Subject: [Pw_forum] parallel efficiency for large system
In-Reply-To: <AANLkTinBi8X7osXz0sXM1FhDzg1w14rf_-pKdZwDFSCN@mail.gmail.com>
References: <AANLkTinBi8X7osXz0sXM1FhDzg1w14rf_-pKdZwDFSCN@mail.gmail.com>
Message-ID: <F5EFD8AA-AF9D-46B5-8D3B-497AF6DE6CBE@sissa.it>


Il giorno 21/gen/2011, alle ore 21.11, Yuyang Zhang ha scritto:

> Dear All,
> 
> I am now carrying on the calculation for a system with 2300 electrons in a 20x22x25 angstrom^3 supercell.  
> 
> I always submit jobs on a blue-gene type machine with 512 CPUs (power 470) connected with infiniband.
> 
> In VASP, time scale for a single SCF step is about 150 sec (spin polarized, gamma point only, 400 eV energy cutoff)
> 
> In PWSCF, with a 25Ry energy cutoff, a single SCF step will take 3000 sec (spin polarized , gamma point only, -npool=2).
> 
> I check "massive parallel" on the manual and the arxive of this mailing list, and try to use -ntg tag when submitting the jobs but no significant improvement.

In that section you should also have found this:
Since v.4.1, ScaLAPACK can be used to diagonalize block distributed matrices, yielding better speed-up than the default algorithms for large (> 1000 ) matrices, when using a large number of processors (> 512 ). If you want to test ScaLAPACK, use configure -with-scalapack. This will add -D__SCALAPACK to DFLAGS inmake.sys and set LAPACK_LIBS to something like:

    LAPACK_LIBS = -lscalapack -lblacs -lblacsF77init -lblacs -llapack

are you using parallel diagonalization with scalapack?

GS

> 
> There is no reason that PWSCF runs 20 times slower than VASP.  Does anyone have experience to improve the parallel efficiency for these large systems?
> 
> Best,
> 
> Yuyang Zhang
> 
> Nanoscale Physics and Devices Laboratory
> Institute of Physics, Chinese Academy of Sciences
> Beijing 100190, P. R. China
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


? Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110121/443970b6/attachment.htm 

From farzad_c81 at yahoo.com  Sat Jan 22 09:00:40 2011
From: farzad_c81 at yahoo.com (Farzad Molani)
Date: Sat, 22 Jan 2011 00:00:40 -0800 (PST)
Subject: [Pw_forum] molecular orbital
Message-ID: <437928.80105.qm@web55703.mail.re3.yahoo.com>

Hi QE user,
I'm going to study of molecular orbital by QE, How can I?study molecular orbital of my system by Quantum Espresso?
with the best regards.

Farzad Molani,
Ph.D Student,
Department of Theoretical Physical Chemistry,
K. N. Toosi University of Technology,
Tehran, Iran.
Tel.: 009891 4442 3308
Tel.: 009821 2306 4280 
Fax: 009821 2285 3650 
Web: http://www.dena.kntu.ac.ir/~fmolani


      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110122/7f7790a8/attachment.htm 

From giannozz at democritos.it  Sat Jan 22 09:52:22 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Sat, 22 Jan 2011 09:52:22 +0100
Subject: [Pw_forum] parallel efficiency for large system
In-Reply-To: <AANLkTinBi8X7osXz0sXM1FhDzg1w14rf_-pKdZwDFSCN@mail.gmail.com>
References: <AANLkTinBi8X7osXz0sXM1FhDzg1w14rf_-pKdZwDFSCN@mail.gmail.com>
Message-ID: <4F72D440-4FE8-4324-955D-99E3D8706353@democritos.it>


On Jan 21, 2011, at 21:11 , Yuyang Zhang wrote:

> try to use -ntg tag when submitting the jobs but no significant  
> improvement.

note that versions up to 4.2.1 have a bug in the spin-polarized case
at Gamma point if you use -ntg

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222





From nkxirainbow at gmail.com  Sun Jan 23 12:54:23 2011
From: nkxirainbow at gmail.com (xirainbow)
Date: Sun, 23 Jan 2011 19:54:23 +0800
Subject: [Pw_forum] Wrong effective charges in AFM insulator using "zue"
In-Reply-To: <1295432880.32101.34.camel@ulisse.cm.sissa.it>
References: <AANLkTikqey1qPo3mH42dOKeu6u2r90j0WVQWaKL1t5Gi@mail.gmail.com>
	<1295426514.32101.6.camel@ulisse.cm.sissa.it>
	<AANLkTinZiR32uLq+Qe9Z8kBnEnHG0a9JgFvFvZTg9+uk@mail.gmail.com>
	<1295432880.32101.34.camel@ulisse.cm.sissa.it>
Message-ID: <AANLkTimRAYPHYgzL63jsiN2UFP_M7Pw4zWsA+2yo5qJf@mail.gmail.com>

Dear professor  Andrea Dal Corso:
Thank you  very much for your help.
I added "occupations   = 'fixed'", "noncolin      = .TRUE." and "starting
magnetizations"
However it can not converge in scf circle. I will resolve it by myself.

I have another little question.
The three translational modes are about 70cm^-1 in paramagnetic bulk
material. How can I reduce them below 10cm^-1?(The "conv_thr" in pw.x is
10^-8, and tr2_ph in ph.x is 10^-12.
)


On Wed, Jan 19, 2011 at 6:28 PM, Andrea Dal Corso <dalcorso at sissa.it> wrote:

>
> On Wed, 2011-01-19 at 17:37 +0800, xirainbow wrote:
> > Dear professor  Andrea Dal Corso:
> > Thank you for you quickly reply.
> > I follow your suggestion in scf calculation and add noncolin= .TRUE.?
> > with occupations   = 'fixed'
> > The calculated absolute magnetization    =     0.01 Bohr mag/cell in
> > scf output.
> > However in LSDA+smearing calculation, absolute magnetization    =
> >  5.68 Bohr mag/cell.
> > The following is my scf.in. Is there anything wrong?
> > Thank you very much:)
> >
> >
> > &CONTROL
> > calculation   = 'scf'
> > title         = 'G-10-scf'
> > verbosity     = 'high'
> > restart_mode  = 'from_scratch'
> > wf_collect    = .FALSE.
> > tstress       = .TRUE.
> > tprnfor       = .TRUE.
> > prefix        = 'G-10-scf'
> > etot_conv_thr = 1.0e-4
> > forc_conv_thr = 1.0e-3
> > disk_io       = 'low'
> > pseudo_dir    = '~/espresso-4.2.1/pseudo'
> > /
> >
> >
> > &SYSTEM
> > ibrav         = 2
> > celldm        = 14.20419765 !bohr
> > nat           = 10
> > ntyp          = 4
> > ecutwfc       = 70
> > ecutrho       = 560
> > nbnd          = 100
> > nosym         = .FALSE.
> > occupations   = 'fixed'
> > noncolin      = .TRUE.
>
> Please add the starting magnetizations...
>
> Andrea
>
>
> > /
> >
> >
> > &ELECTRONS
> > electron_maxstep  = 100
> > conv_thr          = 1.0e-7
> > mixing_mode       = 'plain'
> > mixing_beta       = 0.7
> > mixing_ndim       = 8
> > diagonalization   = 'david'
> > diago_david_ndim  = 4
> > /
> >
> >
> > ATOMIC_SPECIES
> >  Mn1 55  Mn.pbe-sp-van.UPF
> >  Mn2 55  Mn.pbe-sp-van.UPF
> >  Ca  40  Ca.pbe-nsp-van.UPF
> >  O  16  O.pbe-rrkjus.UPF
> >
> >
> > ATOMIC_POSITIONS {crystal}
> >  Mn1 0.00    0.00    0.00
> >  Mn2 0.50    0.50    0.50
> >  Ca  0.25    0.25    0.25
> >  Ca  0.75    0.75    0.75
> >  O   0.75    0.25    0.75
> >  O   0.25    0.75    0.25
> >  O   0.75    0.75    0.25
> >  O   0.25    0.25    0.75
> >  O   0.25    0.75    0.75
> >  O   0.75    0.25    0.25
> >
> >
> >
> >
> > K_POINTS {automatic}
> > 6 6 6 0 0 0
> >
> >
> >
> >
> >
> > On Wed, Jan 19, 2011 at 4:41 PM, Andrea Dal Corso <dalcorso at sissa.it>
> > wrote:
> >
> >
> >         On Wed, 2011-01-19 at 16:27 +0800, xirainbow wrote:
> >         > In 4.2.1 manual, it is said that:If .zue=true.is an
> >         alternative
> >         > algorithm, different from the default one (if trans .and.
> >         epsil ) The
> >         > results should be the same within numerical noise.
> >         >
> >         >
> >         > However, I get wrong "effective charges" in zue=true in AFM
> >         insulator
> >         > CaMnO3 with 4.2.1
> >         > These two Mn atoms are the same except antiparallel spin.
> >         > In "epsil+trans", effective charges of Mn1=7.79, Mn2=7.78;
> >         > In "zue"             , effective charges of Mn1=3.1,
> >         Mn2=51.2;
> >         >
> >         >
> >         > I will describe my calculation procedure using 4.2.1 in
> >         short.
> >         > 1:  I do scf calculation in scf.in
> >         > restart_mode  = 'from_scratch'
> >         > occupations   = 'smearing'
> >         > smearing      = 'gauss'
> >         > degauss       = 0.002
> >         > starting_magnetization(1) = 1
> >         > starting_magnetization(2) = -1
> >         > starting_magnetization(3) = 0
> >         > starting_magnetization(4) = 0
> >         >
> >         >
> >         > 2: I do a scf calculation  in scf.in
> >         > restart_mode  = 'restart'
> >         > occupations               = 'fixed'
> >         > nspin                     = 2
> >         > tot_magnetization         = 0
> >         >
> >         >
> >         > 3: I do ph calculation with
> >         > zue         = .TRUE. !the same with epsil and trans = TRUE
> >         > (In this condition, effective charges of Mn1=3.1,
> >         Mn2=51.2;)
> >         > or with:
> >         > epsil       = .TRUE. , trans       = .TRUE.
> >         > (In this condition , effective charges of Mn1=7.79,
> >         Mn2=7.78;)
> >         >
> >         >
> >         > (The reason is why I restart scf is below:
> >         > "starting_magnetization" must be used with "smearing".
> >         However,
> >         > "smearing" will give a metal result. Effective charges can
> >         not be
> >         > calculated for metal. But, CaMnO3 is really a insulator AFM.
> >         > "occupations=fixed" can get a insulator result. However it
> >         must used
> >         > with "tot_magnetization". If I use "tot_magnetization=0", I
> >         will get a
> >         > PM no AFM state.
> >         > In the end, I use "smearing"+"starting_magnetization" to get
> >         a AFM
> >         > metal. Then I use "fixed"+"tot_magnetization" to get a AFM
> >         insulator.
> >         > Is there any other good method to get a AFM insulator?)
> >
> >         >
> >         >
> >         >
> >         > The following my script for "zue= .TRUE "
> >         > And I have attached output file of "zue= .TRUE " in
> >         accessary.
> >         > Thanks:)
> >
> >
> >         The phonon with LSDA + constraint is not programmed. So it
> >         will not
> >         work. If the AFM insulator is the ground state then you should
> >         obtain it
> >         with noncolin=.true. without constraint. In this case ph.x at
> >         gamma
> >         should work and you should get the correct effective charges.
> >         If not
> >         please provide the complete input.
> >
> >         HTH,
> >
> >         Andrea
> >
> >
> >
> >
> >         >
> >         > #*********************************************
> >         > # scf-antimag-smearing
> >         > cat>scf.in<<EOF
> >         > for vc-relax
> >         > &CONTROL
> >         > calculation   = 'scf'
> >         > title         = 'G-10-scf'
> >         > verbosity     = 'high'
> >         > restart_mode  = 'from_scratch'
> >         > wf_collect    = .FALSE.
> >         > tstress       = .TRUE.
> >         > tprnfor       = .TRUE.
> >         > prefix        = 'G-10-scf'
> >         > etot_conv_thr = 1.0e-4
> >         > forc_conv_thr = 1.0e-3
> >         > disk_io       = 'low'
> >         > pseudo_dir    = './'
> >         > /
> >         >
> >         >
> >         > &SYSTEM
> >         > ibrav         = 2
> >         > celldm        = 14.20419765
> >         > nat           = 10
> >         > ntyp          = 4
> >         > nbnd          = 50
> >         > ecutwfc       = 70
> >         > ecutrho       = 560
> >         > nosym         = .FALSE.
> >         > !nosym_evc     = .TRUE.
> >         > !noinv         = .TRUE.
> >         > occupations   = 'smearing'
> >         > smearing      = 'gauss'
> >         > degauss       = 0.002
> >         > starting_magnetization(1) = 1
> >         > starting_magnetization(2) = -1
> >         > starting_magnetization(3) = 0
> >         > starting_magnetization(4) = 0
> >         > !occupations               = 'fixed'
> >         > nspin                     = 2
> >         > !tot_magnetization         = 0
> >         > /
> >         >
> >         >
> >         > &ELECTRONS
> >         > electron_maxstep  = 100
> >         > conv_thr          = 1.0e-7
> >         > mixing_mode       = 'plain'
> >         > mixing_beta       = 0.7
> >         > mixing_ndim       = 8
> >         > diagonalization   = 'david'
> >         > diago_david_ndim  = 4
> >         > /
> >         >
> >         >
> >         > ATOMIC_SPECIES
> >         >  Mn1 55  Mn.pbe-sp-van.UPF
> >         >  Mn2 55  Mn.pbe-sp-van.UPF
> >         >  Ca  40  Ca.pbe-nsp-van.UPF
> >         >  O  16  O.pbe-rrkjus.UPF
> >         >
> >         >
> >         > ATOMIC_POSITIONS {crystal}
> >         >  Mn1 0.00    0.00    0.00
> >         >  Mn2 0.50    0.50    0.50
> >         >  Ca  0.25    0.25    0.25
> >         >  Ca  0.75    0.75    0.75
> >         >  O   0.75    0.25    0.75
> >         >  O   0.25    0.75    0.25
> >         >  O   0.75    0.75    0.25
> >         >  O   0.25    0.25    0.75
> >         >  O   0.25    0.75    0.75
> >         >  O   0.75    0.25    0.25
> >         >
> >         >
> >         >
> >         > K_POINTS {automatic}
> >         > 6 6 6 0 0 0
> >         > EOF
> >         > ./dopw <scf.in >G-scf-10-smearing.out
> >         >
> >         >
> >         > # scf-antimag-insulator
> >         > cat>scf.in<<EOF
> >         > for vc-relax
> >         > &CONTROL
> >         > calculation   = 'scf'
> >         > title         = 'G-10-scf'
> >         > verbosity     = 'high'
> >         > restart_mode  = 'restart'
> >         > wf_collect    = .FALSE.
> >         > tstress       = .TRUE.
> >         > tprnfor       = .TRUE.
> >         > prefix        = 'G-10-scf'
> >         > etot_conv_thr = 1.0e-4
> >         > forc_conv_thr = 1.0e-3
> >         > disk_io       = 'low'
> >         > pseudo_dir    = './'
> >         > /
> >         >
> >         >
> >         > &SYSTEM
> >         > ibrav         = 2
> >         > celldm        = ${lattic_parameter} !bohr
> >         > nat           = 10
> >         > ntyp          = 4
> >         > nbnd          = 50
> >         > ecutwfc       = 70
> >         > ecutrho       = 560
> >         > nosym         = .FALSE.
> >         > !nosym_evc     = .TRUE.
> >         > !noinv         = .TRUE.
> >         > !occupations   = 'smearing'
> >         > !smearing      = 'gauss'
> >         > !degauss       = 0.002
> >         > !starting_magnetization(1) = 1
> >         > !starting_magnetization(2) = -1
> >         > !starting_magnetization(3) = 0
> >         > !starting_magnetization(4) = 0
> >         > occupations               = 'fixed'
> >         > nspin                     = 2
> >         > tot_magnetization         = 0
> >         > /
> >         >
> >         >
> >         > &ELECTRONS
> >         > electron_maxstep  = 100
> >         > conv_thr          = 1.0e-7
> >         > mixing_mode       = 'plain'
> >         > mixing_beta       = 0.7
> >         > mixing_ndim       = 8
> >         > diagonalization   = 'david'
> >         > diago_david_ndim  = 4
> >         > /
> >         >
> >         >
> >         > ATOMIC_SPECIES
> >         >  Mn1 55  Mn.pbe-sp-van.UPF
> >         >  Mn2 55  Mn.pbe-sp-van.UPF
> >         >  Ca  40  Ca.pbe-nsp-van.UPF
> >         >  O  16  O.pbe-rrkjus.UPF
> >         >
> >         >
> >         > ATOMIC_POSITIONS {crystal}
> >         >  Mn1 0.00    0.00    0.00
> >         >  Mn2 0.50    0.50    0.50
> >         >  Ca  0.25    0.25    0.25
> >         >  Ca  0.75    0.75    0.75
> >         >  O   0.75    0.25    0.75
> >         >  O   0.25    0.75    0.25
> >         >  O   0.75    0.75    0.25
> >         >  O   0.25    0.25    0.75
> >         >  O   0.25    0.75    0.75
> >         >  O   0.75    0.25    0.25
> >         >
> >         >
> >         >
> >         > K_POINTS {automatic}
> >         > 6 6 6 0 0 0
> >         > EOF
> >         > ./dopw <scf.in >G-scf-10-insulator.out
> >         >
> >         >
> >         > #for phonon-antimag
> >         > cat>ph.in <<EOF
> >         > for phonon
> >         > &INPUTPH
> >         > amass(1)    = 55
> >         > amass(2)    = 55
> >         > amass(3)    = 40
> >         > amass(4)    = 16
> >         > outdir      = "./"
> >         > prefix      = 'G-10-scf' !must be the same with scf
> >         > ldisp       = .FALSE.
> >         > niter_ph    = 100
> >         > tr2_ph      = 1.0e-12
> >         > alpha_mix(1)= 0.7
> >         > nmix_ph     = 4
> >         > iverbosity  = 1
> >         > fildyn      = 'matdyn'
> >         > !epsil       = .TRUE. !Do not set epsil to .true. for
> >         metallic system
> >         > or q/=0
> >         > !trans       = .TRUE. !if trans .and. epsil effective
> >         charges are
> >         > calculated
> >         > zue         = .TRUE. !the same with epsil and trans = TRUE
> >         > /
> >         > 0.0 0.0 0.0
> >         > EOF
> >         >
> >         >
> >         > ./doph <ph.in >G-ph-10.out
> >         > done
> >         > #*********************************************
> >         >
> >         > --
> >         > ____________________________________
> >         > Hui Wang
> >         > School of physics, Fudan University, Shanghai, China
> >
> >         > _______________________________________________
> >         > Pw_forum mailing list
> >         > Pw_forum at pwscf.org
> >         > http://www.democritos.it/mailman/listinfo/pw_forum
> >         --
> >         Andrea Dal Corso                    Tel. 0039-040-3787428
> >         SISSA, Via Bonomea 265              Fax. 0039-040-3787249
> >         I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it
> >
> >
> >         _______________________________________________
> >         Pw_forum mailing list
> >         Pw_forum at pwscf.org
> >         http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> >
> > --
> > ____________________________________
> > Hui Wang
> > School of physics, Fudan University, Shanghai, China
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> --
> Andrea Dal Corso                    Tel. 0039-040-3787428
> SISSA, Via Bonomea 265              Fax. 0039-040-3787249
> I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
____________________________________
Hui Wang
School of physics, Fudan University, Shanghai, China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110123/459d1ead/attachment-0001.htm 

From mohnish.iitk at gmail.com  Sun Jan 23 17:45:45 2011
From: mohnish.iitk at gmail.com (mohnish pandey)
Date: Sun, 23 Jan 2011 22:15:45 +0530
Subject: [Pw_forum] a question about MnSe
In-Reply-To: <4D398B05.5020500@democritos.it>
References: <AANLkTi=6t87Ondpery+0q_v-y9=9u2i3Hn7BBOy_ob4K@mail.gmail.com>
	<4D398B05.5020500@democritos.it>
Message-ID: <AANLkTin5nVvcrTPPS7YWCgbhqBJUJ6qOUzM3swVgJ=T9@mail.gmail.com>

Dear Dr. Paolo,
                          I have not found any sound results yet...

On Fri, Jan 21, 2011 at 7:02 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

> mohnish pandey wrote:
>
> > I am trying to do bulk calculations for MnSe in rocksalt and wurtzite
> structure.
> > It has AFM ground state in rocksalt structure but after checking
> convergence I am
> > finding "rocksalt" structure to be energetically higher than wurtzite
> structure.
>
> getting correct results in Mn systems is far from obvious. Is there any
> independent evidence (i.e. other calculations) that plain DFT (PBE in
> your case) gives the correct ground state?
>
> P.
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
-----------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110123/52518ce9/attachment.htm 

From giannozz at democritos.it  Sun Jan 23 18:14:16 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Sun, 23 Jan 2011 18:14:16 +0100
Subject: [Pw_forum] a question about MnSe
In-Reply-To: <AANLkTin5nVvcrTPPS7YWCgbhqBJUJ6qOUzM3swVgJ=T9@mail.gmail.com>
References: <AANLkTi=6t87Ondpery+0q_v-y9=9u2i3Hn7BBOy_ob4K@mail.gmail.com>
	<4D398B05.5020500@democritos.it>
	<AANLkTin5nVvcrTPPS7YWCgbhqBJUJ6qOUzM3swVgJ=T9@mail.gmail.com>
Message-ID: <0F3D105F-EC93-4A17-B01B-FBE29DE7FB51@democritos.it>


On Jan 23, 2011, at 17:45 , mohnish pandey wrote:

> I have not found any sound results yet...

yours, or somebody else's results?

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222





From giannozz at democritos.it  Sun Jan 23 18:18:20 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Sun, 23 Jan 2011 18:18:20 +0100
Subject: [Pw_forum] Wrong effective charges in AFM insulator using "zue"
In-Reply-To: <AANLkTimRAYPHYgzL63jsiN2UFP_M7Pw4zWsA+2yo5qJf@mail.gmail.com>
References: <AANLkTikqey1qPo3mH42dOKeu6u2r90j0WVQWaKL1t5Gi@mail.gmail.com>
	<1295426514.32101.6.camel@ulisse.cm.sissa.it>
	<AANLkTinZiR32uLq+Qe9Z8kBnEnHG0a9JgFvFvZTg9+uk@mail.gmail.com>
	<1295432880.32101.34.camel@ulisse.cm.sissa.it>
	<AANLkTimRAYPHYgzL63jsiN2UFP_M7Pw4zWsA+2yo5qJf@mail.gmail.com>
Message-ID: <A8E785EA-8FEA-417B-ACB7-863F270986C5@democritos.it>


On Jan 23, 2011, at 12:54 , xirainbow wrote:

> The three translational modes are about 70cm^-1 in paramagnetic  
> bulk material.
> How can I reduce them below 10cm^-1?

apply acoustic sum rule to the calculated dynamical matrices.
It is almost impossible to obtain from the linear response
calculation acoustic modes at q=0 with frequencies close
to zero.

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222





From mohnish.iitk at gmail.com  Mon Jan 24 06:42:19 2011
From: mohnish.iitk at gmail.com (mohnish pandey)
Date: Mon, 24 Jan 2011 11:12:19 +0530
Subject: [Pw_forum] a question about MnSe
In-Reply-To: <0F3D105F-EC93-4A17-B01B-FBE29DE7FB51@democritos.it>
References: <AANLkTi=6t87Ondpery+0q_v-y9=9u2i3Hn7BBOy_ob4K@mail.gmail.com>
	<4D398B05.5020500@democritos.it>
	<AANLkTin5nVvcrTPPS7YWCgbhqBJUJ6qOUzM3swVgJ=T9@mail.gmail.com>
	<0F3D105F-EC93-4A17-B01B-FBE29DE7FB51@democritos.it>
Message-ID: <AANLkTin9WmuEfywQQ25F+Q_rbaV4=yrQ0CsQYDMJObEk@mail.gmail.com>

Dear Dr. Paolo,
                         I have searched in other literatures also, but did
not find anything with PBE functional or in general plane wave DFT. Most of
the work is in DFT+U..

On Sun, Jan 23, 2011 at 10:44 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

>
> On Jan 23, 2011, at 17:45 , mohnish pandey wrote:
>
> > I have not found any sound results yet...
>
> yours, or somebody else's results?
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
-----------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110124/eee1f575/attachment.htm 

From giannozz at democritos.it  Mon Jan 24 08:19:40 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 24 Jan 2011 08:19:40 +0100
Subject: [Pw_forum] a question about MnSe
In-Reply-To: <AANLkTin9WmuEfywQQ25F+Q_rbaV4=yrQ0CsQYDMJObEk@mail.gmail.com>
References: <AANLkTi=6t87Ondpery+0q_v-y9=9u2i3Hn7BBOy_ob4K@mail.gmail.com>
	<4D398B05.5020500@democritos.it>
	<AANLkTin5nVvcrTPPS7YWCgbhqBJUJ6qOUzM3swVgJ=T9@mail.gmail.com>
	<0F3D105F-EC93-4A17-B01B-FBE29DE7FB51@democritos.it>
	<AANLkTin9WmuEfywQQ25F+Q_rbaV4=yrQ0CsQYDMJObEk@mail.gmail.com>
Message-ID: <3E2D38A8-F4CF-48C0-AB8A-F34BE90AE4F6@democritos.it>


On Jan 24, 2011, at 6:42 , mohnish pandey wrote:

>                          I have searched in other literatures also,
> but did not find anything with PBE functional or in general
> plane wave DFT. Most of the work is in DFT+U..

this should tell you something...

---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222





From ttduyle at gmail.com  Mon Jan 24 14:00:56 2011
From: ttduyle at gmail.com (Duy Le)
Date: Mon, 24 Jan 2011 08:00:56 -0500
Subject: [Pw_forum] a question about MnSe
In-Reply-To: <3E2D38A8-F4CF-48C0-AB8A-F34BE90AE4F6@democritos.it>
References: <AANLkTi=6t87Ondpery+0q_v-y9=9u2i3Hn7BBOy_ob4K@mail.gmail.com>
	<4D398B05.5020500@democritos.it>
	<AANLkTin5nVvcrTPPS7YWCgbhqBJUJ6qOUzM3swVgJ=T9@mail.gmail.com>
	<0F3D105F-EC93-4A17-B01B-FBE29DE7FB51@democritos.it>
	<AANLkTin9WmuEfywQQ25F+Q_rbaV4=yrQ0CsQYDMJObEk@mail.gmail.com>
	<3E2D38A8-F4CF-48C0-AB8A-F34BE90AE4F6@democritos.it>
Message-ID: <AANLkTikLUJCiRezMf4=io1B9h_Y3CfyStSJhgn_z_FmP@mail.gmail.com>

On Mon, Jan 24, 2011 at 2:19 AM, Paolo Giannozzi <giannozz at democritos.it> wrote:
>
> On Jan 24, 2011, at 6:42 , mohnish pandey wrote:
>
>> ? ? ? ? ? ? ? ? ? ? ? ? ?I have searched in other literatures also,
>> but did not find anything with PBE functional or in general
>> plane wave DFT. Most of the work is in DFT+U..
>
> this should tell you something...
Right. The DFT+U paper will tell you exactly why they used DFT+U but
the regular DFT and also what are the expected results of using
regular DFT

--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"

> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>

From eariel99 at gmail.com  Mon Jan 24 22:32:10 2011
From: eariel99 at gmail.com (Eduardo Ariel Menendez Proupin)
Date: Mon, 24 Jan 2011 18:32:10 -0300
Subject: [Pw_forum] why don't I get an integer magnetization in a finite
	system
Message-ID: <AANLkTinU7yF7VgJuOq8mQ2eAMheF7vVk8GSrwReHs3oZ@mail.gmail.com>

Hi,
I am making calculations for a nanocrystal, isolated system in a supercell,
only gamma point. I have 10 angstrom separation between a nanocrystal border
and the border of the closest image.
 I am a bit surprised to obtain a non integer value of the total
magnetization.

total energy              =   -9085.20537799 Ry
     Harris-Foulkes estimate   =   -9085.20537567 Ry
     estimated scf accuracy    <       0.00001138 Ry

     total magnetization       =     2.79 Bohr mag/cell
     absolute magnetization    =     3.11 Bohr mag/cell

There is not SCF convergence yet, but the restart is waiting in a queue. I
think that the magnetization should be integer.
Should be?
In this case, with an even number of electrons, it should be 0, 2, 4, or 2N.
The reason for getting a non integer magnetization may be
a) supercell not large enough
b) smearing.  occupations = 'smearing', smearing = 'cold', degauss = 0.02,
c) other?

And the solution is
a) Larger supercell
b) fixed occupation, but not if the system is metallic
c) tot_magnetization = 2, ! or any even numbe
d) other

Thanks for the help

Best regards




Eduardo Menendez
Departamento de Fisica
Facultad de Ciencias
Universidad de Chile
Phone: (56)(2)9787439
URL: http://fisica.ciencias.uchile.cl/~emenendez<http://fisica.ciencias.uchile.cl/%7Eemenendez>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110124/89f595f8/attachment.htm 

From adadadad3018 at gmail.com  Tue Jan 25 06:13:48 2011
From: adadadad3018 at gmail.com (Haru Deku)
Date: Tue, 25 Jan 2011 14:13:48 +0900
Subject: [Pw_forum] d3.x: Symmetry operation in third-order anharmonic force
	tensor of Si
Message-ID: <AANLkTimxFXe++Uan8ZcOO4A2=fjsYuGa_5o__avxi086@mail.gmail.com>

Dear all


I want to examine the lifetime of phonon at Gamma-point via the calculations
of phonon-phonon interaction with use of d3.x.

Recently I encountered one problem rerating on the symmetry operation of the
third-order anharmonic force tensor of Si.



------------------------


(1) I calculated the tensor at q=(0,0,1) (X-point) following the strategy
shown in example 14, with PWSCF ver4.1. Then, I obtained the anharmonic
tensor ( see please, "si.anh_X" attached with this mail), and I confirmed it
is completely the same as the one seen in reference in example 14.


(2) Next, I calculated the tensor at q=(0,1,0) which point is equivalent to
X-point, and anharmonic force tensor at q=(0,0,1) is obtained by symmetry
operation.



I expected that the tensor obtained in (1) SHOULD be equivalent to that in
(2) after symmetry operation due to the equivalence in q-points.



However, contrary to the expectation, a different result is observed in the
anharmonic tensor at q=(0,0,1) obtained by the symmetry operation ( from
q(0,1,0) to q(0,0,1)), see please, "si. anh_X_2"); actually, some components
are same but considerable difference are observed.


I'd like to know what is wrong in my calculation/input-files/strategy on the
computation.


--------------------------

I am a really beginner for use of d3.x, and may be this problem comes from a
lack of my attentiveness to the calculation.

I'm so sorry for disturbing your time, but If you could give me some helps,
I really appreciate for your kindness.


I attached some files; the input and output files that are in
"files.tar.gz".



I'd like to say thank you very much, in advance.


Haruhiko Dekura







========================================

Haruhiko Dekura


Postdoctoral Fellow

Senior Research Fellow Center, Ehime University, 2?5 Bunkyo-cho, Matsuyama,
Ehime 790-8577, Japan

=====================================
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110125/b5246270/attachment-0001.htm 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: files.tar.gz
Type: application/x-gzip
Size: 31151 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110125/b5246270/attachment-0001.bin 

From lfhuang at theory.issp.ac.cn  Tue Jan 25 06:55:28 2011
From: lfhuang at theory.issp.ac.cn (=?utf-8?B?bGZodWFuZw==?=)
Date: Tue, 25 Jan 2011 13:55:28 +0800
Subject: [Pw_forum]
	=?utf-8?q?why_don=27t_I_get_an_integer_magnetization_i?=
	=?utf-8?q?n_a_finite_system?=
Message-ID: <20110125055528.12673.qmail@ms.hfcas.ac.cn>


Dear E. A. M. Proupin:
>      total magnetization       =     2.79 Bohr mag/cell
Do you expect it to be 4.00 Bohr? If yes, it may be due to the smearing technique you used.  
> In this case, with an even number of electrons, it should be 0, 2, 4, or 2N.
It could also be 0, 0, ...,  or 0 (Bohr), which is dependent on the interaction of electrons in your system. 
> b) smearing.  occupations = 'smearing', smearing = 'cold', degauss = 0.02,
The smearing technique could influence the magnetization moment, you may get more reasonable results by decreasing "degauss" down to 0.005 or lower (even 0.00). 
> And the solution is
> c) tot_magnetization = 2, ! or any even numbe
 It is not different from setting "tot_magnetization = 1.0"  PS: the smearing technique is very helpful in some cases, like optimization of lattice constants, relaxation of atomic positions, reaction-path searching et al., but sometimes, it may not be a good choice in precise description of electronic structures.   
 May these be somewhat helpful.  
Best Wishes! 
Yours Sincerely
L. F. Huang
------
======================================================================
L.F.Huang(???) DFT and phonon physics
======================================================================
Add: Research Laboratory for Computational Materials Sciences,
Instutue of Solid State Physics,the Chinese Academy of Sciences,
P.O.Box 1129, Hefei 230031, P.R.China
Tel: 86-551-5591464-326(office)
Fax: 86-551-5591434
Our group: http://theory.issp.ac.cn
======================================================================


-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110125/9a76136f/attachment.htm 

From elie.moujaes at hotmail.co.uk  Tue Jan 25 16:58:07 2011
From: elie.moujaes at hotmail.co.uk (Elie Moujaes)
Date: Tue, 25 Jan 2011 15:58:07 +0000
Subject: [Pw_forum] 60 atom Grain boundary...
Message-ID: <SNT114-W260828EFEC49E0EA3F12CED3FC0@phx.gbl>


Dear all,
 
I am trying to get the band structure and the DOS of a Grain boundary system of 60 atoms. 
 
(1) The band structure seems ok but when I am trying to set the Fermi energy to be the reference (i.e at 0) where two bands cross, it is not working i.e. I am still getting that the two bands still cross at a negative value (my Fermi energy is -0.098eV). Why is this happening?
 
(2) The DOS of the system is not zero at zero energy (maybe this is a consequence of 1) and it is a bit wiggly as well (see graph attached)
 
 
Thanks in advance
 
Regards
 
Elie Moujaes
University of Nottingham
NG7 2RD
UK 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110125/f6213af7/attachment-0001.htm 
-------------- next part --------------
A non-text attachment was scrubbed...
Name: GB60DOS.ps
Type: application/octet-stream
Size: 124076 bytes
Desc: not available
Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110125/f6213af7/attachment-0001.obj 

From eariel99 at gmail.com  Tue Jan 25 17:25:51 2011
From: eariel99 at gmail.com (Eduardo Ariel Menendez Proupin)
Date: Tue, 25 Jan 2011 13:25:51 -0300
Subject: [Pw_forum] Raman intensity from dynmat.x
Message-ID: <AANLkTin=G0-h3vOzG98Un99Y54B7k25kFsHQuhEOE_c3@mail.gmail.com>

Hi,
I am studying Raman spectra using the PHONON program. With dynmat I obtain a
printout of Raman intensity, e.g., for  example15 I get

#  mode   [cm-1]   [THz]    IR            Raman     depol
    1      1.45    0.0434    0.0000         0.0006    0.7500
    2      1.45    0.0434    0.0000         0.0006    0.7500
    3      1.45    0.0434    0.0000         0.0006    0.7500
    4    353.01   10.5828    5.3377        28.4633    0.7500
    5    353.01   10.5828    5.3377        28.4633    0.7500
    6    392.56   11.7686    5.3377        28.4633    0.7500

Raman intensities depend on the polarization of incoming and outgoing light
( e.g.  | \vec{e}_1 \cdot R \cdot \vec{e}_2 |^2 ), so I guess that what is
written is some sensible average , e.g., for unpolarized light or for random
rotations of the crystal axes, or both. The line of dynmat.f90 that performs
the printout is

       write (6,'(i5,f10.2,2f10.4,f15.4,f10.4)') &
            nu, freq, freq*cm1thz, infrared(nu), &
            (45.d0*alpha**2 + 7.0d0*beta2)*r1fac, &
             3.d0*beta2/(45.d0*alpha**2 + 4.0d0*beta2)

So,  "Raman" (45.d0*alpha**2 + 7.0d0*beta2)*r1fac. And alfa and beta are
functions of raman(i,j,nu), that should be the Raman tensor.

So, my doubts are,

1)  What average is the one given by (45.d0*alpha**2 + 7.0d0*beta2)  ?

2) Is it correct that raman(i,j,nu) is the Raman tensor for the phonon mode
nu ?

Thanks
-- 


Eduardo Menendez
Departamento de Fisica
Facultad de Ciencias
Universidad de Chile
Phone: (56)(2)9787439
URL: http://fisica.ciencias.uchile.cl/~emenendez
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110125/7f39358d/attachment.htm 

From adadadad3018 at gmail.com  Tue Jan 25 17:42:39 2011
From: adadadad3018 at gmail.com (Haru Deku)
Date: Wed, 26 Jan 2011 01:42:39 +0900
Subject: [Pw_forum] 60 atom Grain boundary... (Elie Moujaes)
Message-ID: <AANLkTi=q+CaYH_9gTmE4JkTrxWZsoxeHXuV9pdDXcn7P@mail.gmail.com>

Dear Elie Moujaes



Do you mean that your calculated Fermi-energy in C60 system is not located
at which the DOS becomes zero even though you got the reasonable band
structure.


If so, I recommend a check for the convergence of Fermi-energy.



For example,


please check the energy convergence against


(1) increase of the number of k-points in nscf calculation, after you
confirm that the KS energy spectrum is converged sufficiently in SCF
calculation (and also should check the convergence against the smearing
width)


(2) change in the mesh in DOS calculation.



May be you will get more reliable and better result.



Hope this helps.



Best Regards.

Haruhiko Dekura




========================================


Haruhiko Dekura


Postdoctoral Fellow


Senior Research Fellow Center, Ehime University, 2?5 Bunkyo-cho, Matsuyama,
Ehime 790-8577, Japan

=====================================



Dear all,
>
> I am trying to get the band structure and the DOS of a Grain boundary
> system of 60 atoms.
>
> (1) The band structure seems ok but when I am trying to set the Fermi
> energy to be the reference (i.e at 0) where two bands cross, it is not
> working i.e. I am still getting that the two bands still cross at a negative
> value (my Fermi energy is -0.098eV). Why is this happening?
>
> (2) The DOS of the system is not zero at zero energy (maybe this is a
> consequence of 1) and it is a bit wiggly as well (see graph attached)
>
>
> Thanks in advance
>
> Regards
>
> Elie Moujaes
> University of Nottingham
> NG7 2RD
> UK
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110126/d851105c/attachment.htm 

From elie.moujaes at hotmail.co.uk  Tue Jan 25 19:27:24 2011
From: elie.moujaes at hotmail.co.uk (Elie Moujaes)
Date: Tue, 25 Jan 2011 18:27:24 +0000
Subject: [Pw_forum] 60 atom Grain boundary... (Elie Moujaes)
In-Reply-To: <AANLkTi=q+CaYH_9gTmE4JkTrxWZsoxeHXuV9pdDXcn7P@mail.gmail.com>
References: <AANLkTi=q+CaYH_9gTmE4JkTrxWZsoxeHXuV9pdDXcn7P@mail.gmail.com>
Message-ID: <SNT114-W5610E5159C67118C9F55F5D3FC0@phx.gbl>


Thank you very much for your help. I have just got some few more questions:
 
(1) is changing the mesh in the DOS program means  decreasing DeltaE?
 
(2) Concerning the convergence against smearing, does this mean that one has to decrease degauss (mine is degauss=0.01) to get better results?
 
You will find below a part of the bands input file. 
 
&control
    prefix='GBdensity',
    calculation='bands',
    restart_mode='from_scratch',
    pseudo_dir = '/exp/home/caiapo/emoujaes/espresso/espresso-4.1.3/pseudo/',
    outdir='/exp/home/caiapo/emoujaes/espresso/Moujaes-Results/',
          
 /
 &system    
    ibrav= 0, celldm(1) =1.889725989, nat=60, ntyp= 1, ecutwfc =40.0, ecutrho = 160.D0, occupations='smearing', smearing='mp', degauss=0.01
/
 &electrons
    conv_thr=1.D-5,     
    mixing_beta=0.1D0,
    
 /
  
CELL_PARAMETERS (alat)
  24.064488464   0.000772242   0.000000000
  -0.000547177   6.503051170   0.000000000
   0.000000000   0.000000000   8.470514812
 
     
ATOMIC_SPECIES
 C  12.0107  C.pz-rrkjus.UPF
  
ATOMIC_POSITIONS (angstrom)
C      -11.330758616  -3.527803203   0.000000000
C      -10.659793092  -1.160339161   0.000000000
C      -12.039843315  -7.112619698   0.000000000
C      -12.041158182  -5.732701936   0.000000000
C      -10.941089654  -4.881442842   0.000000000
C      -10.331417950  -2.543878336   0.000000000
C       -8.972994221  -3.016349126   0.000000000
C       -8.181174559  -0.722870888   0.000000000
C       -9.522448653  -6.774832629   0.000000000
C       -9.676361200  -5.364937582   0.000000000
C       -8.645931928  -4.406311082   0.000000000

..........
...........
 
 
Thanks again
 
Elie Moujaes
University of Nottingham
NG7 2RD
UK


 


Date: Wed, 26 Jan 2011 01:42:39 +0900
From: adadadad3018 at gmail.com
To: pw_forum at pwscf.org
CC: dekura at sci.ehime-u.ac.jp
Subject: Re: [Pw_forum] 60 atom Grain boundary... (Elie Moujaes)





Dear Elie Moujaes 




Do you mean that your calculated Fermi-energy in C60 system is not located at which the DOS becomes zero even though you got the reasonable band structure. 


If so, I recommend a check for the convergence of Fermi-energy.
 
For example, 


please check the energy convergence against 


(1) increase of the number of k-points in nscf calculation, after you confirm that the KS energy spectrum is converged sufficiently in SCF calculation (and also should check the convergence against the smearing width)


(2) change in the mesh in DOS calculation.




May be you will get more reliable and better result. 




Hope this helps. 




Best Regards.
Haruhiko Dekura






========================================


Haruhiko Dekura


Postdoctoral Fellow


Senior Research Fellow Center, Ehime University, 2?5 Bunkyo-cho, Matsuyama, Ehime 790-8577, Japan
=====================================





Dear all,

I am trying to get the band structure and the DOS of a Grain boundary system of 60 atoms.

(1) The band structure seems ok but when I am trying to set the Fermi energy to be the reference (i.e at 0) where two bands cross, it is not working i.e. I am still getting that the two bands still cross at a negative value (my Fermi energy is -0.098eV). Why is this happening?

(2) The DOS of the system is not zero at zero energy (maybe this is a consequence of 1) and it is a bit wiggly as well (see graph attached)


Thanks in advance

Regards

Elie Moujaes
University of Nottingham
NG7 2RD
UK

_______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110125/fae4cadc/attachment-0001.htm 

From adadadad3018 at gmail.com  Tue Jan 25 20:26:47 2011
From: adadadad3018 at gmail.com (Haruhiko Dekura)
Date: Wed, 26 Jan 2011 04:26:47 +0900
Subject: [Pw_forum] 60 atom Grain boundary...
Message-ID: <AANLkTimX6rEDo9tzVC4ZaQeFnEuWDevRRXKVH5+Gzr4v@mail.gmail.com>

Dear Elie Moujaes


Sorry for posting again.


>(1) is changing the mesh in the DOS program means  decreasing DeltaE?


I'm sorry I wrote a little confusing description.

I meant to say that, in my previous posting, the checking of the convergence
in Fermi-energy with respect to the mesh of k-points in nscf calculation".

You will/should observe the convergence as the increase of k-mesh. After you
get the sufficient condition in the k-mesh, you will obtain more reliable
value of Fermi-energy in DOS calculation.

(note that, in my opinion, if you want to get the precise value as much as
possible, the decision of the value of Fermi-energy should be done by
counting number of electrons with looking output file obtained by DOS
calculation (by the checking of integrated DOS).




>(2) Concerning the convergence against smearing, does this mean that one
has to decrease degauss (mine is degauss=0.01) to get better results?


If you already checked the convergence of, for example, the total energy in
your system against change of degauss ( and the number of k-points), I think
it is no problem.

( Note: Your  "degauss =0.01" is about 0.13 eV which value is within the
error of the value of Fermi-energy which you reported. So I'm a little
worried about the value of degauss. Did you check the change of Fermi-energy
against the "degauss" ?



Perhaps, my comments to you are incorrect ( if so, it lead the waste of time
in your life, I want to say very sorry for confusing you, in advance).





I hope you can get better result.




Haruhiko Dekura



========================================

Haruhiko Dekura


Postdoctoral Fellow


Senior Research Fellow Center, Ehime University, 2?5 Bunkyo-cho, Matsuyama,
Ehime 790-8577, Japan

=====================================



>
>
> Thank you very much for your help. I have just got some few more questions:
>
> (1) is changing the mesh in the DOS program means  decreasing DeltaE?
>
> (2) Concerning the convergence against smearing, does this mean that one
> has to decrease degauss (mine is degauss=0.01) to get better results?
>
> You will find below a part of the bands input file.
>
> &control
>    prefix='GBdensity',
>    calculation='bands',
>    restart_mode='from_scratch',
>    pseudo_dir =
> '/exp/home/caiapo/emoujaes/espresso/espresso-4.1.3/pseudo/',
>    outdir='/exp/home/caiapo/emoujaes/espresso/Moujaes-Results/',
>
>  /
>  &system
>    ibrav= 0, celldm(1) =1.889725989, nat=60, ntyp= 1, ecutwfc =40.0,
> ecutrho = 160.D0, occupations='smearing', smearing='mp', degauss=0.01
> /
>  &electrons
>    conv_thr=1.D-5,
>    mixing_beta=0.1D0,
>
>  /
>
> CELL_PARAMETERS (alat)
>  24.064488464   0.000772242   0.000000000
>  -0.000547177   6.503051170   0.000000000
>   0.000000000   0.000000000   8.470514812
>
>
> ATOMIC_SPECIES
>  C  12.0107  C.pz-rrkjus.UPF
>
> ATOMIC_POSITIONS (angstrom)
> C      -11.330758616  -3.527803203   0.000000000
> C      -10.659793092  -1.160339161   0.000000000
> C      -12.039843315  -7.112619698   0.000000000
> C      -12.041158182  -5.732701936   0.000000000
> C      -10.941089654  -4.881442842   0.000000000
> C      -10.331417950  -2.543878336   0.000000000
> C       -8.972994221  -3.016349126   0.000000000
> C       -8.181174559  -0.722870888   0.000000000
> C       -9.522448653  -6.774832629   0.000000000
> C       -9.676361200  -5.364937582   0.000000000
> C       -8.645931928  -4.406311082   0.000000000
>
> ..........
> ...........
>
>
> Thanks again
>
> Elie Moujaes
> University of Nottingham
> NG7 2RD
> UK
>
>
>
>
>
> Date: Wed, 26 Jan 2011 01:42:39 +0900
> From: adadadad3018 at gmail.com
> To: pw_forum at pwscf.org
> CC: dekura at sci.ehime-u.ac.jp
> Subject: Re: [Pw_forum] 60 atom Grain boundary... (Elie Moujaes)
>
>
>
>
>
> Dear Elie Moujaes
>
>
>
>
> Do you mean that your calculated Fermi-energy in C60 system is not located
> at which the DOS becomes zero even though you got the reasonable band
> structure.
>
>
> If so, I recommend a check for the convergence of Fermi-energy.
>
> For example,
>
>
> please check the energy convergence against
>
>
> (1) increase of the number of k-points in nscf calculation, after you
> confirm that the KS energy spectrum is converged sufficiently in SCF
> calculation (and also should check the convergence against the smearing
> width)
>
>
> (2) change in the mesh in DOS calculation.
>
>
>
>
> May be you will get more reliable and better result.
>
>
>
>
> Hope this helps.
>
>
>
>
> Best Regards.
> Haruhiko Dekura
>
>
>
>
>
>
> ========================================
>
>
> Haruhiko Dekura
>
>
> Postdoctoral Fellow
>
>
> Senior Research Fellow Center, Ehime University, 2?5 Bunkyo-cho, Matsuyama,
> Ehime 790-8577, Japan
> =====================================
>
>
>
>
>
> Dear all,
>
> I am trying to get the band structure and the DOS of a Grain boundary
> system of 60 atoms.
>
> (1) The band structure seems ok but when I am trying to set the Fermi
> energy to be the reference (i.e at 0) where two bands cross, it is not
> working i.e. I am still getting that the two bands still cross at a negative
> value (my Fermi energy is -0.098eV). Why is this happening?
>
> (2) The DOS of the system is not zero at zero energy (maybe this is a
> consequence of 1) and it is a bit wiggly as well (see graph attached)
>
>
> Thanks in advance
>
> Regards
>
> Elie Moujaes
> University of Nottingham
> NG7 2RD
> UK
>
> _______________________________________________ Pw_forum mailing list
> Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://www.democritos.it/pipermail/pw_forum/attachments/20110125/fae4cadc/attachment.htm
>
> ------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> End of Pw_forum Digest, Vol 43, Issue 49
> ****************************************
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110126/aaa4e8f6/attachment.htm 

From giannozz at democritos.it  Wed Jan 26 08:44:30 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Wed, 26 Jan 2011 08:44:30 +0100
Subject: [Pw_forum] 60 atom Grain boundary...
In-Reply-To: <SNT114-W260828EFEC49E0EA3F12CED3FC0@phx.gbl>
References: <SNT114-W260828EFEC49E0EA3F12CED3FC0@phx.gbl>
Message-ID: <4D3FD0DE.6010202@democritos.it>

Elie Moujaes wrote:

> (2) The DOS of the system is not zero at zero energy (maybe this is a 
> consequence of 1) and it is a bit wiggly as well (see graph attached)

if you use broadening to calculate the DOS, you will get a
broadened DOS.

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From giannozz at democritos.it  Wed Jan 26 08:49:32 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Wed, 26 Jan 2011 08:49:32 +0100
Subject: [Pw_forum] Raman intensity from dynmat.x
In-Reply-To: <AANLkTin=G0-h3vOzG98Un99Y54B7k25kFsHQuhEOE_c3@mail.gmail.com>
References: <AANLkTin=G0-h3vOzG98Un99Y54B7k25kFsHQuhEOE_c3@mail.gmail.com>
Message-ID: <4D3FD20C.7080004@democritos.it>

Eduardo Ariel Menendez Proupin wrote:

> 1)  What average is the one given by (45.d0*alpha**2 + 7.0d0*beta2)  ?

one for specific but quite common scattering geometry, described in
the reference mentioned in a not too visible comment line:

     ! alpha, beta2: see PRB 54, 7830 (1996) and refs quoted therein
> 
> 2) Is it correct that raman(i,j,nu) is the Raman tensor for the phonon 
> mode nu ?

I hope it is correct

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From gyalcin at sakarya.edu.tr  Wed Jan 26 10:48:49 2011
From: gyalcin at sakarya.edu.tr (Battal Gazi =?ISO-8859-9?Q?YAL=C7IN?=)
Date: Wed, 26 Jan 2011 11:48:49 +0200
Subject: [Pw_forum] help install PWgui
Message-ID: <lfmj9d.abbpch@>

Hello all,

we tried to install PWgui and for this aim  we downloaded follow softwares and tried to install them to our pc but we don't success it. 

the sorftwares

* xc-1.5.21-linux_x86_64-semishared.tar
* xc-1.5.21-linux_x86_64-shared.tar
* xc-1.5.21-src.tar
* xc-1.5.21-src-all.tar
* tcl8.5.9-src.tar
* tk8.5.9-src.tar
* MesaGLUT-7.10.tar
* MesaLib-7.10.tar
* pwgui-linux-x86_64.tar
* guib+doc-0.3.1.tar

as seen the above softwares, we have to tried  installing all of the them. But we didn't success. Because we do not understand installing sequence step by step, also we could not find installing order presentation.

If you know please help me,


Thank you very much

Reser. Assis. Battal Gazi Yalcin

Sakarya University Physics Department/ Turkiye 

___________________________________________________________________________________________

Bu e-posta, SA? CAWIS WebMail kullan?larak g?nderilmi?tir : http://www.mail.sakarya.edu.tr/
Sakarya ?niversitesi ile ilgili bilgi, haber ve duyurular i?in : http://www.sakarya.edu.tr/
___________________________________________________________________________________________



From tone.kokalj at ijs.si  Wed Jan 26 11:09:11 2011
From: tone.kokalj at ijs.si (tone)
Date: Wed, 26 Jan 2011 11:09:11 +0100
Subject: [Pw_forum] help install PWgui
In-Reply-To: <lfmj9d.abbpch@>
References: <lfmj9d.abbpch@>
Message-ID: <1296036551.4446.3.camel@catalyst.ijs.si>

On Wed, 2011-01-26 at 11:48 +0200, Battal Gazi YAL?IN wrote:
> Hello all,
> 
> we tried to install PWgui and for this aim  we downloaded follow softwares and tried to install them to our pc but we don't success it. 
> 
> the sorftwares
> 
> * xc-1.5.21-linux_x86_64-semishared.tar
> * xc-1.5.21-linux_x86_64-shared.tar
> * xc-1.5.21-src.tar
> * xc-1.5.21-src-all.tar
> * tcl8.5.9-src.tar
> * tk8.5.9-src.tar
> * MesaGLUT-7.10.tar
> * MesaLib-7.10.tar
> * pwgui-linux-x86_64.tar
> * guib+doc-0.3.1.tar


You need just one (or two of them).

1. For the PWgui, simply do:

untar pwgui-linux-x86_64.tar (or: tar zxvf pwgui-linux-x86_64.tgz)

The untarred file is then "pwgui", simply run as:

./pwgui

2. For xcrysden you may choose xc-1.5.21-linux_x86_64-semishared.tar.
Untar it, and cd into created directory, then run as:

./xcrysden

Regards, Tone
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

Please, if possible, avoid sending me Word or PowerPoint attachments.
See:  http://www.gnu.org/philosophy/no-word-attachments.html


From gyalcin at sakarya.edu.tr  Wed Jan 26 12:21:27 2011
From: gyalcin at sakarya.edu.tr (Battal Gazi =?ISO-8859-9?Q?YAL=C7IN?=)
Date: Wed, 26 Jan 2011 13:21:27 +0200
Subject: [Pw_forum] help install PWgui
Message-ID: <lfmnjr.p4zshr@>

Dear Tone,

I have done your advices before so much, but there is another problem. when 
 I run ./pwgui  giving an error like this: 

    bash: ./pwgui: cannot execute binary file

also I run ./xcrysden  give us same error


Thanks 
Best Regards

Res. As. Battal Gazi Yalcin

Sakarya Uni. Physics Depa. Turkiye

___________________________________________________________________________________________

Bu e-posta, SA? CAWIS WebMail kullan?larak g?nderilmi?tir : http://www.mail.sakarya.edu.tr/
Sakarya ?niversitesi ile ilgili bilgi, haber ve duyurular i?in : http://www.sakarya.edu.tr/
___________________________________________________________________________________________



From tone.kokalj at ijs.si  Wed Jan 26 12:24:18 2011
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Wed, 26 Jan 2011 12:24:18 +0100
Subject: [Pw_forum] help install PWgui
In-Reply-To: <lfmnjr.p4zshr@>
References: <lfmnjr.p4zshr@>
Message-ID: <1296041058.4446.7.camel@catalyst.ijs.si>

On Wed, 2011-01-26 at 13:21 +0200, Battal Gazi YAL?IN wrote:
> Dear Tone,
> 
> I have done your advices before so much, but there is another problem. when 
>  I run ./pwgui  giving an error like this: 
> 
>     bash: ./pwgui: cannot execute binary file
> 
> also I run ./xcrysden  give us same error

Is your platform a 64bit linux?
If yes, "uname -m" should return "x86_64". Check it!

Regards,
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

Please, if possible, avoid sending me Word or PowerPoint attachments.
See:  http://www.gnu.org/philosophy/no-word-attachments.html


From davide.ceresoli at materials.ox.ac.uk  Wed Jan 26 17:01:20 2011
From: davide.ceresoli at materials.ox.ac.uk (Davide Ceresoli)
Date: Wed, 26 Jan 2011 16:01:20 +0000
Subject: [Pw_forum] parallel efficiency for large system
In-Reply-To: <4F72D440-4FE8-4324-955D-99E3D8706353@democritos.it>
References: <AANLkTinBi8X7osXz0sXM1FhDzg1w14rf_-pKdZwDFSCN@mail.gmail.com>
	<4F72D440-4FE8-4324-955D-99E3D8706353@democritos.it>
Message-ID: <4D404550.4060206@materials.ox.ac.uk>

On 01/22/2011 08:52 AM, Paolo Giannozzi wrote:
>
> On Jan 21, 2011, at 21:11 , Yuyang Zhang wrote:
>
>> try to use -ntg tag when submitting the jobs but no significant
>> improvement.
>
> note that versions up to 4.2.1 have a bug in the spin-polarized case
> at Gamma point if you use -ntg
>

I'm very interested in this thread. Is there a follow-up? Are there
any news?

I can add to the discussion my experience on a ~500 atoms, insulating
systems (~2200 electrons): using CPV, I've managed to relax the system
by damped dynamics (electrons and ions) on 32 cores in 5 days (1 day
to get wavefunctions, 4 days to relax).

Instead PW took 5 days to complete the first SCF (i.e. to obtain
ground state wavefunctions and forces), and therefore I killed the job.
I can't tell how many ionic steps it would need to complete.

If your system a well-behaving insulator, CPV is definitely the way
to go.

Cheers,
     Davide



-- 
+----------------------------------------------------------+
    Davide Ceresoli <davide.ceresoli at materials.ox.ac.uk>
    University of Oxford - Department of Materials
    Parks Road, Oxford OX1 3PH, United Kingdom
    Phone: +44-1865-612793
    Mobile:+44-7767-091256, +39-347-1001570
    Skype: dceresoli
+----------------------------------------------------------+

From wonvein at gmail.com  Thu Jan 27 09:12:02 2011
From: wonvein at gmail.com (WANG Wei)
Date: Thu, 27 Jan 2011 17:12:02 +0900
Subject: [Pw_forum] make.sys for SR11000 supercomputer
Message-ID: <AANLkTikHLiiDNs8HB7nGp_P-fjsUCZjuErHS0gso4pAn@mail.gmail.com>

Dear all,

Who can send me the make.sys for SR11000 supercomputer for reference? I
always failed in the compilation of QE in SR11000 supercomputer. Thanks very
much.

Best Regrads,
Vei Wang

-------------------------------------------------------------------------------------
Institute for Materials Research (IMR),
Tohoku University
Email: wonvein at gmail.com
-------------------------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110127/a821fc4a/attachment.htm 

From giannozz at democritos.it  Thu Jan 27 09:22:16 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Thu, 27 Jan 2011 09:22:16 +0100
Subject: [Pw_forum] why don't I get an integer magnetization in a finite
	system
In-Reply-To: <AANLkTinU7yF7VgJuOq8mQ2eAMheF7vVk8GSrwReHs3oZ@mail.gmail.com>
References: <AANLkTinU7yF7VgJuOq8mQ2eAMheF7vVk8GSrwReHs3oZ@mail.gmail.com>
Message-ID: <D1C74900-B98E-49E5-90C0-68E173AFF3D4@democritos.it>


On Jan 24, 2011, at 22:32 , Eduardo Ariel Menendez Proupin wrote:

> The reason for getting a non integer magnetization may be
> [...]
> c) other?

spin contamination? there is no guarantee in DFT to find a
solution with a well-defined spin value S(S+1), even if you
constrain S_z, in a finite system. Not sure t applies to your
case, though

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222





From gyalcin at sakarya.edu.tr  Thu Jan 27 10:42:05 2011
From: gyalcin at sakarya.edu.tr (Battal Gazi =?ISO-8859-9?Q?YAL=C7IN?=)
Date: Thu, 27 Jan 2011 11:42:05 +0200
Subject: [Pw_forum] help install PWgui
Message-ID: <lfodm5.4rrort@>

Dear Tone, my pc is 32 bit, I have tried a lot of way, but I did not succes it.  
 In my opinion, my problem is that, probably, When I install the softwares, I choose wrong ordinal. Bur I  don't know how to do it.

I will sit tight it...

thanks so much.

Re. As. B. Gazi

Sakarya Uni./ Turkiye
___________________________________________________________________________________________

Bu e-posta, SA? CAWIS WebMail kullan?larak g?nderilmi?tir : http://www.mail.sakarya.edu.tr/
Sakarya ?niversitesi ile ilgili bilgi, haber ve duyurular i?in : http://www.sakarya.edu.tr/
___________________________________________________________________________________________



From sks.jnc at gmail.com  Thu Jan 27 10:44:20 2011
From: sks.jnc at gmail.com (S. K. S.)
Date: Thu, 27 Jan 2011 10:44:20 +0100
Subject: [Pw_forum] the files necessary for restarting still go into 'outdir'
Message-ID: <AANLkTinVqQAVxy22Wg=Le+WXbsvB53uXQK4-frVJ1nNm@mail.gmail.com>

Dear All,

The doc file says :

wfcdir :

this directory specifies where to store files generated by
each processor (*.wfc{N}, *.igk{N}, etc.). The idea here is
to be able to separately store the largest files, while
the files necessary for restarting still go into 'outdir'
(for now only works for stand alone PW )

So here my question goes :

Is this nice trick still works only for stand alone PW or
in the most recent version, this trick has
been extended to other cases, in particular to PH ?

Thanking you and with warm regards,

Saha SK
JNCASR
Bangalore 560012
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110127/be31ff9c/attachment.htm 

From flux_ray12 at 163.com  Thu Jan 27 11:04:14 2011
From: flux_ray12 at 163.com (=?UTF-8?B?5bCPUw==?=)
Date: Thu, 27 Jan 2011 18:04:14 +0800 (CST)
Subject: [Pw_forum] help install PWgui
In-Reply-To: <lfodm5.4rrort@>
References: <lfodm5.4rrort@>
Message-ID: <1a0effa.4bb0.12dc6ee2ef0.Coremail.flux_ray12@163.com>

I do not know your problem detailedly. After all, before you install PWGui(acturally, just un-pack it), make sure that you have already installed ActiveTCL 8.4(New version does not support to PWGui) in your system.
At 2011-01-27 17:42:05?"Battal Gazi YAL?IN" <gyalcin at sakarya.edu.tr> wrote:
>Dear Tone, my pc is 32 bit, I have tried a lot of way, but I did not succes it.  
> In my opinion, my problem is that, probably, When I install the softwares, I choose wrong ordinal. Bur I  don't know how to do it.
>
>I will sit tight it...
>
>thanks so much.
>
>Re. As. B. Gazi
>
>Sakarya Uni./ Turkiye
>___________________________________________________________________________________________
>
>Bu e-posta, SA? CAWIS WebMail kullan?larak g?nderilmi?tir : http://www.mail.sakarya.edu.tr/
>Sakarya ?niversitesi ile ilgili bilgi, haber ve duyurular i?in : http://www.sakarya.edu.tr/
>___________________________________________________________________________________________
>
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum


From tone.kokalj at ijs.si  Thu Jan 27 11:27:35 2011
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Thu, 27 Jan 2011 11:27:35 +0100
Subject: [Pw_forum] help install PWgui
In-Reply-To: <lfodm5.4rrort@>
References: <lfodm5.4rrort@>
Message-ID: <1296124055.3594.2.camel@catalyst.ijs.si>

On Thu, 2011-01-27 at 11:42 +0200, Battal Gazi YAL?IN wrote:
> Dear Tone, my pc is 32 bit, 


If your OS is 32bit, it's clear 64bit applications will not run.
Please, install this 32 bit packages:

http://www-k3.ijs.si/kokalj/pwgui/download/pwgui-linux-x86.tgz

http://www.xcrysden.org/download/xc-1.5.17-linux_x86-semishared.tar.gz

Regards, Tone
-- 
Anton Kokalj
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
(tel: +386-1-477-3523 // fax:+386-1-477-3822)

Please, if possible, avoid sending me Word or PowerPoint attachments.
See:  http://www.gnu.org/philosophy/no-word-attachments.html


From kucukben at sissa.it  Thu Jan 27 13:20:04 2011
From: kucukben at sissa.it (Emine Kucukbenli)
Date: Thu, 27 Jan 2011 13:20:04 +0100
Subject: [Pw_forum] make.sys for SR11000 supercomputer
In-Reply-To: <AANLkTikHLiiDNs8HB7nGp_P-fjsUCZjuErHS0gso4pAn@mail.gmail.com>
References: <AANLkTikHLiiDNs8HB7nGp_P-fjsUCZjuErHS0gso4pAn@mail.gmail.com>
Message-ID: <20110127132004.ns8ej97ps8oskocg@webmail.sissa.it>

Dear Vei Wang,
What is the problem, what have you done?
I might be the last person to be of help about this problem but you  
may want to take a look at these:
http://www.democritos.it/pipermail/pw_forum/2006-November/005360.html
http://www.democritos.it/pipermail/pw_forum/2009-February/011712.html

something like the first report might help you get more answers.
cheers,
emine kucukbenli, phd student, sissa, italy

Quoting WANG Wei <wonvein at gmail.com>:

> Dear all,
>
> Who can send me the make.sys for SR11000 supercomputer for reference? I
> always failed in the compilation of QE in SR11000 supercomputer. Thanks very
> much.
>
> Best Regrads,
> Vei Wang
>
> -------------------------------------------------------------------------------------
> Institute for Materials Research (IMR),
> Tohoku University
> Email: wonvein at gmail.com
> -------------------------------------------------------------------------------------
>



----------------------------------------------------------------
   SISSA Webmail https://webmail.sissa.it/
   Powered by Horde http://www.horde.org/



From smirshamsi at phys.ufl.edu  Thu Jan 27 22:38:11 2011
From: smirshamsi at phys.ufl.edu (Sahar Mirshamsi)
Date: Thu, 27 Jan 2011 16:38:11 -0500 (EST)
Subject: [Pw_forum] Constrained Direction of Magnetization
Message-ID: <Pine.GSO.4.21.1101271635090.26091-100000@neptune.phys.ufl.edu>

Hi pwscf users,

I am trying to do non-collinear calculation and add a penalty functional
to the Hamiltonian in order to constrain direction of magnetic moment of
some atoms in my desired direction. So I added these tags to my usual
input file:

noncolin=.TRUE.
constrained_magnetization='atomic'
angle1(i)= desired amount in degree    i=1,ntyp
angle2(i)= desired amount in degree    i=1,ntyp
lambda=desired amount

as the result, I expect that the code will keep the direction of magnetic
moments in desired direction and in every step just changes the magnitude
of magnetization until the convergence achieves, but I see the magnetic
moment of every atom is changing in both magnitude and direction in every
step.

1) Am I missing something in my input file? or the whole procedure is
different from what I expected?
2) How starting_magnetization will be related to this constraining
process?
3) How does code choose the radius of the sphere around every atom for
calculating the charge and magnetic moment of every atom?

I appreciate any help in finding the answers of these questions.

______________________________
Sahar Mirshamsi
Quantum Theory Project (QTP) and Physics Department,
University of Florida







From mighfar at jncasr.ac.in  Fri Jan 28 09:44:58 2011
From: mighfar at jncasr.ac.in (Mighfar Imam)
Date: Fri, 28 Jan 2011 14:14:58 +0530
Subject: [Pw_forum] Constrained Direction of Magnetization
Message-ID: <72a66f0cc4230d4b33489e4b0f2399e0.squirrel@mercury.jncasr.ac.in>

Dear Sahar,
I had similar experience for my system. The
directions of magnetization were changing during
the scf cycles. What i think is that if the gain
in energy as a result of changing the direction
outweighs the energy cost of not respecting the
penalty, the directions will get changed. Also,
the constraint of the magnetization induces a
very strong external magnetic field.
You can try specifying angles without using the
flag "constrained_magnetization".

The radius of the sphere is chosen to be a
little smaller (i.e., divided by 2*1.2) than the
minimum distance (between two atoms in your
system). See PW/make_pointlists.f90

Hope it helps,

Mighfar Imam
JNCASR,
Bangalore, India.



> Hi pwscf users,
> I am trying to do non-collinear calculation
and
> add a penalty functional
> to the Hamiltonian in order to constrain
> direction of magnetic moment of
> some atoms in my desired direction. So I added
> these tags to my usual
> input file:
> noncolin=.TRUE.
> constrained_magnetization='atomic'
> angle1(i)= desired amount in degree
i=1,ntyp
> angle2(i)= desired amount in degree
i=1,ntyp
> lambda=desired amount
> as the result, I expect that the code will
keep
> the direction of magnetic
> moments in desired direction and in every step
> just changes the magnitude
> of magnetization until the convergence
achieves,
> but I see the magnetic
> moment of every atom is changing in both
> magnitude and direction in every
> step.
> 1) Am I missing something in my input file? or
> the whole procedure is
> different from what I expected?
> 2) How starting_magnetization will be related
to
> this constraining
> process?
> 3) How does code choose the radius of the
sphere
> around every atom for
> calculating the charge and magnetic moment of
> every atom?
> I appreciate any help in finding the answers
of
> these questions.
> ______________________________
> Sahar Mirshamsi
> Quantum Theory Project (QTP) and Physics
> Department,
> University of Florida
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum









From sclauzer at sissa.it  Fri Jan 28 10:55:18 2011
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Fri, 28 Jan 2011 10:55:18 +0100
Subject: [Pw_forum] Constrained Direction of Magnetization
In-Reply-To: <Pine.GSO.4.21.1101271635090.26091-100000@neptune.phys.ufl.edu>
References: <Pine.GSO.4.21.1101271635090.26091-100000@neptune.phys.ufl.edu>
Message-ID: <4D429286.5010208@sissa.it>

Dear Sahar,

On 01/27/2011 10:38 PM, Sahar Mirshamsi wrote:
> Hi pwscf users,
>
> I am trying to do non-collinear calculation and add a penalty functional
> to the Hamiltonian in order to constrain direction of magnetic moment of
> some atoms in my desired direction. So I added these tags to my usual
> input file:
>
> noncolin=.TRUE.
> constrained_magnetization='atomic'
> angle1(i)= desired amount in degree    i=1,ntyp
> angle2(i)= desired amount in degree    i=1,ntyp
> lambda=desired amount

You may need to play a bit with this value. In some cases you might need 
to start with some small value and then restart the run by increasing it 
gradually (this is not done automatically by the code). You should also 
beware of symmetry issues, as stated in the docs.

> as the result, I expect that the code will keep the direction of magnetic
> moments in desired direction and in every step just changes the magnitude
> of magnetization until the convergence achieves, but I see the magnetic
> moment of every atom is changing in both magnitude and direction in every
> step.
>
> 1) Am I missing something in my input file?
How can we say if you do not provide a complete input?

> or the whole procedure is
> different from what I expected?

No, I think it should do what you need and what stated in the 
documentation. The point is that you cannot really "fix" the direction 
of the local magnetization in a PW calculation, but only (try to) 
constrain it. In the code this is implemented with a penalty energy, 
which might not be not the ideal method in some cases.

> 2) How starting_magnetization will be related to this constraining
> process?
> 3) How does code choose the radius of the sphere around every atom for
> calculating the charge and magnetic moment of every atom?
>
> I appreciate any help in finding the answers of these questions.
>
> ______________________________
> Sahar Mirshamsi
> Quantum Theory Project (QTP) and Physics Department,
> University of Florida
>
>
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


-- 

Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne


From magda.birowska at gmail.com  Fri Jan 28 17:53:19 2011
From: magda.birowska at gmail.com (Magdalena Birowska)
Date: Fri, 28 Jan 2011 17:53:19 +0100
Subject: [Pw_forum] fully relativistic Ga, As, Mn pseudopotentials
Message-ID: <AANLkTimfC3tiw6-=fUCnHXJ1sUx_n5XBji31REy2+tui@mail.gmail.com>

Dear Quantum Espresso users;

I'm a new user of Quantum Espresso.
I can't find fully relativistic pseudopotentials for Ga, As, and Mn.
Could you share with me your optimized pseudopotentials?

Regards
Magda Birowska
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110128/20be058a/attachment.htm 

From wibarrah at gmail.com  Fri Jan 28 18:10:24 2011
From: wibarrah at gmail.com (=?ISO-8859-1?Q?Wilfredo_Ibarra_Hern=E1ndez?=)
Date: Fri, 28 Jan 2011 11:10:24 -0600
Subject: [Pw_forum]  Fixed volume in high pressure calculations
Message-ID: <AANLkTim8HZovcjZ4dVZ8b0qJ_w8ruGS7PDfZfS1iUi5q@mail.gmail.com>

Dear all

I'm relativity new using QE, I'm working with system under pressure, and I
want to know if it's possible relax the cell parameters but with fixed
volume.

I mean, I want relax the lattice parameters and the atomic positions, but
for a given volume value.

Thanks to all

Ibarra Hern?ndez Wilfredo
Master student
Cinvestav, unidad Qu?retaro
Qu?retaro, M?xico.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110128/63275cd0/attachment.htm 

From sh.shapt at gmail.com  Fri Jan 28 18:11:23 2011
From: sh.shapt at gmail.com (Shaptrishi Sharma)
Date: Fri, 28 Jan 2011 17:11:23 +0000
Subject: [Pw_forum] generating kpoint
Message-ID: <AANLkTinS7R9e6cWRWaVz59vgpKAG5USGK=Mk6-iO71AM@mail.gmail.com>

Hi QE users,

I want to ask a very basis question.While doing a band structure calculation
in quantum espresso,if I vary the lattice constant of my system (when the
system has been repeated along X-axis),if the lattice constant along X axis
is 'a',the reciprocal lattice value along X axis would be bx=2pi/a.Is it
okay to divide it by desirable number of K point that we want ,suppose if I
want 10 kpoints then in that case if I start with 0 0 0 as our 1st K_point
followed by 2*bx/10,3*bx/10 ...etc upto 10*bx/10?Another question is about
the K grid,is it okay to use it for different lattice by different
parameters?

Regards

Shapt

Pune
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110128/e070a454/attachment.htm 

From smirshamsi at phys.ufl.edu  Fri Jan 28 18:17:00 2011
From: smirshamsi at phys.ufl.edu (Sahar Mirshamsi)
Date: Fri, 28 Jan 2011 12:17:00 -0500 (EST)
Subject: [Pw_forum] Constrained Direction of Magnetization
In-Reply-To: <Pine.GSO.4.21.1101271635090.26091-100000@neptune.phys.ufl.edu>
Message-ID: <Pine.GSO.4.21.1101281212510.4472-100000@neptune.phys.ufl.edu>

Dear Gabriel,

Thanks for your reply.
I have been playing by the amount of "lambda" for a while, I tried
lambda=1, 10, 20, 100 but non of those jobs even converged, the energy
mostly is oscillating. I did not try "nosym" flag yet, hope that one will
help. any other suggestion? any specific thing about initial magnetization
which may help in gaining the convergence?

Thanks,

-----------------------------------------------------------------------
 Sahar Mirshamsi
 Quantum Theory Project (QTP) and Physics
 Department,
 University of Florida



From Lorenzo.Paulatto at impmc.upmc.fr  Fri Jan 28 18:22:25 2011
From: Lorenzo.Paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Fri, 28 Jan 2011 18:22:25 +0100
Subject: [Pw_forum] Fixed volume in high pressure calculations
In-Reply-To: <AANLkTim8HZovcjZ4dVZ8b0qJ_w8ruGS7PDfZfS1iUi5q@mail.gmail.com>
References: <AANLkTim8HZovcjZ4dVZ8b0qJ_w8ruGS7PDfZfS1iUi5q@mail.gmail.com>
Message-ID: <op.vp03vndjxuur8c@vanoxite.impmc.jussieu.fr>

On Fri, 28 Jan 2011 18:10:24 +0100, Wilfredo Ibarra Hern?ndez  
<wibarrah at gmail.com> wrote:
> I mean, I want relax the lattice parameters and the atomic positions, but
> for a given volume value.

yes, it is possible. Check the documentation and browse the forum archives  
for details (parameter cell_dofree, I think). It is also possible to relax  
the cell to a automatically certain target pressure (I don't remember the  
name of the input variable, check Doc/INPUT_PW.txt).

regards


-- 
Lorenzo Paulatto (IdR)
IMPMC - CNRS UMR 7590 & Universit? P&M Curie
T23-C13/23-5e27 - 4 place Jussieu - 75252 Paris Cedex5
phone: +33 (0)144 27 5211
www:   http://www-int.impmc.upmc.fr/~paulatto/

From smirshamsi at phys.ufl.edu  Fri Jan 28 18:30:08 2011
From: smirshamsi at phys.ufl.edu (Sahar Mirshamsi)
Date: Fri, 28 Jan 2011 12:30:08 -0500 (EST)
Subject: [Pw_forum] Constrained Direction of Magnetization
In-Reply-To: <Pine.GSO.4.21.1101271635090.26091-100000@neptune.phys.ufl.edu>
Message-ID: <Pine.GSO.4.21.1101281217100.4472-100000@neptune.phys.ufl.edu>

Dear Mighfar,

Thanks for your reply.
I have some questions;
1) what does it mean "specifying the angles without
constrained_magnetization flag"? I mean I don't understand what will be 
the use of angles without constraining the magnetization and how the code 
will use it!
2) about the raidius, if that's slightly smaller than the half of the
position between two atoms, I expect it should give almost correct number
of charges for atoms, but for example for carbon atoms I'm getting
0.65! why this charge is so small?

Thanks,

-----------------------------------
Sahar Mirshamsi
Quantum Theory Project (QTP) and Physics Department,
University of Florida 


From ttduyle at gmail.com  Fri Jan 28 18:37:52 2011
From: ttduyle at gmail.com (Duy Le)
Date: Fri, 28 Jan 2011 12:37:52 -0500
Subject: [Pw_forum] generating kpoint
In-Reply-To: <AANLkTinS7R9e6cWRWaVz59vgpKAG5USGK=Mk6-iO71AM@mail.gmail.com>
References: <AANLkTinS7R9e6cWRWaVz59vgpKAG5USGK=Mk6-iO71AM@mail.gmail.com>
Message-ID: <AANLkTinhLrHSJe1t9sApMW+je1K2JdM42WcVNFDqtn99@mail.gmail.com>

This is a simple exercise:
1. Draw the Brillouin Zone

2. Find all high symmetry points with there coordinates
for example:
Gamma (0,0,0)
E(X,Y,Z) (arbitrary)

3. If you want to calculate the dispersion (band structure) along the
line from G to E with n points, your list of k-point should be
(0., 0., 0.)
(0.+1*[(X-0)/(n-1)],0.+1*[(Y-0)/(n-1)],0.+1*[(Z-0)/(n-1)])
....
(0.+(i-1)*[(X-0)/(n-1)],0.+(i-1)*[(Y-0)/(n-1)],0.+(i-1)*[(Z-0)/(n-1)])
....
(0.+(n-1)*[(X-0)/(n-1)],0.+(n-1)*[(Y-0)/(n-1)],0.+(n-1)*[(Z-0)/(n-1)]) = (X,Y,Z)

About your second question: Yes, it is okie to use, but make sure that
you get converged total energy.

PS: Please sign your post with more information.

--------------------------------------------------
Duy Le
PhD Student
Department of Physics
University of Central Florida.

"Men don't need hand to do things"



On Fri, Jan 28, 2011 at 12:11 PM, Shaptrishi Sharma <sh.shapt at gmail.com> wrote:
> Hi QE users,
>
> I want to ask a very basis question.While doing a band structure calculation
> in quantum espresso,if I vary the lattice constant of my system (when the
> system has been repeated along X-axis),if the lattice constant along X axis
> is 'a',the reciprocal lattice value along X axis would be bx=2pi/a.Is it
> okay to divide it by desirable number of K point that we want ,suppose if I
> want 10 kpoints then in that case if I start with 0 0 0 as our 1st K_point
> followed by 2*bx/10,3*bx/10 ...etc upto 10*bx/10?Another question is about
> the K grid,is it okay to use it for different lattice by different
> parameters?
>
> Regards
>
> Shapt
>
> Pune
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>

From sclauzer at sissa.it  Fri Jan 28 18:42:54 2011
From: sclauzer at sissa.it (Gabriele Sclauzero)
Date: Fri, 28 Jan 2011 18:42:54 +0100
Subject: [Pw_forum] Constrained Direction of Magnetization
In-Reply-To: <Pine.GSO.4.21.1101281212510.4472-100000@neptune.phys.ufl.edu>
References: <Pine.GSO.4.21.1101281212510.4472-100000@neptune.phys.ufl.edu>
Message-ID: <971BE122-ECE1-4A1E-867A-7771ABD91999@sissa.it>


Il giorno 28/gen/2011, alle ore 18.17, Sahar Mirshamsi ha scritto:

> Dear Gabriel,
> 
> Thanks for your reply.
> I have been playing by the amount of "lambda" for a while, I tried
> lambda=1, 10, 20, 100 but non of those jobs even converged, the energy
> mostly is oscillating.

If the scf procedure does not converge you should try with smaller lamba (such that it converges) and then start another run with larger lambda using the wfcs and charge from the previous run. This kind of calculations are often difficult to converge.

> I did not try "nosym" flag yet, hope that one will
> help. any other suggestion? any specific thing about initial magnetization
> which may help in gaining the convergence?

Please provide an input file.


GS

> 
> Thanks,
> 
> -----------------------------------------------------------------------
> Sahar Mirshamsi
> Quantum Theory Project (QTP) and Physics
> Department,
> University of Florida
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


? Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110128/c8192d2c/attachment-0001.htm 

From smirshamsi at phys.ufl.edu  Fri Jan 28 19:07:07 2011
From: smirshamsi at phys.ufl.edu (Sahar Mirshamsi)
Date: Fri, 28 Jan 2011 13:07:07 -0500 (EST)
Subject: [Pw_forum] Constrained Direction of Magnetization
In-Reply-To: <Pine.GSO.4.21.1101271635090.26091-100000@neptune.phys.ufl.edu>
Message-ID: <Pine.GSO.4.21.1101281302270.4472-100000@neptune.phys.ufl.edu>


This is one simple example of my input file:

 &system
    ibrav = 0, celldm(1)=1.88, nat=, ntyp= 6
    ecutwfc = 25.0, ecutrho = 250.00,
    starting_magnetization(1)=1,  
    starting_magnetization(2)=-1, 
    starting_magnetization(3)=1, 
    starting_magnetization(4)=-1,  
    starting_magnetization(5)=1, 
    starting_magnetization(6)=-1, 
    noncolin=.TRUE., constrained_magnetization='atomic', lambda=1.d0, 

angle2(1)=5,angle2(2)=5,angle2(3)=5,angle2(4)=5,angle2(5)=5,angle2(6)=5,
    angle1(1)=358,angle1(2)=36,angle1(3)=71,
    angle1(4)=107,angle1(5)=143,angle1(6)=179,
    occupations='smearing', smearing='gaussian', degauss=0.01
.
.
.

K_POINTS (automatic)
1 1 2  0 0 0.5

I have much more atoms in the actual system.
I have tried even lambda=1 and it did not converge, by smaller lambda do
you mean even smaller than 1? 

Thanks,

-----------------------------------------------
Sahar Mirshamsi
Quantum Theory Project (QTP) and Physics Department,
University of Florida



From mighfar at jncasr.ac.in  Fri Jan 28 19:54:04 2011
From: mighfar at jncasr.ac.in (Mighfar Imam)
Date: Sat, 29 Jan 2011 00:24:04 +0530
Subject: [Pw_forum] Constrained Direction of Magnetization
Message-ID: <5446fa449f25916ee88cf3140f86a9fc.squirrel@mercury.jncasr.ac.in>

Dear Sahar,

A non collinear calculation itself allows the
magnetizations to be kept in generic directions;
the use of constraints imposes further
restrictions that can cause problems at times!
So you can specify directions using angle1 &
angle2 without using further constraints on
them.

0.65 for Carbon is really small. Generally 60 to
80% (of atomic) charge is contained in that
sphere (unless the charges are completely
delocalized throughout the system!). I don't
know why in your case that is so.

Mighfar Imam,
JNCASR
Bangalore, India.





> Dear Mighfar,
> Thanks for your reply.
> I have some questions;
> 1) what does it mean "specifying the angles
> without
> constrained_magnetization flag"? I mean I
don't
> understand what will be
> the use of angles without constraining the
> magnetization and how the code
> will use it!
> 2) about the raidius, if that's slightly
smaller
> than the half of the
> position between two atoms, I expect it should
> give almost correct number
> of charges for atoms, but for example for
carbon
> atoms I'm getting
> 0.65! why this charge is so small?
> Thanks,
> -----------------------------------
> Sahar Mirshamsi
> Quantum Theory Project (QTP) and Physics
> Department,
> University of Florida
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum





From nkxirainbow at gmail.com  Sat Jan 29 08:30:12 2011
From: nkxirainbow at gmail.com (xirainbow)
Date: Sat, 29 Jan 2011 15:30:12 +0800
Subject: [Pw_forum] Wrong effective charges in AFM insulator using "zue"
In-Reply-To: <A8E785EA-8FEA-417B-ACB7-863F270986C5@democritos.it>
References: <AANLkTikqey1qPo3mH42dOKeu6u2r90j0WVQWaKL1t5Gi@mail.gmail.com>
	<1295426514.32101.6.camel@ulisse.cm.sissa.it>
	<AANLkTinZiR32uLq+Qe9Z8kBnEnHG0a9JgFvFvZTg9+uk@mail.gmail.com>
	<1295432880.32101.34.camel@ulisse.cm.sissa.it>
	<AANLkTimRAYPHYgzL63jsiN2UFP_M7Pw4zWsA+2yo5qJf@mail.gmail.com>
	<A8E785EA-8FEA-417B-ACB7-863F270986C5@democritos.it>
Message-ID: <AANLkTi=pBcmnbdSjmJqKOuS7G7pfO+hqDVsqxCzCRpMe@mail.gmail.com>

 Dear Professor Paolo:
Thank you for your valuable instruction:)

Why is it almost impossilbe to obtain zero for tranlational modes from the
linear response calculation?
Does finite displacement method (frozen phonon) can get zero?
Does it relate with spatial discretization?
I am interested in it:)



> apply acoustic sum rule to the calculated dynamical matrices.
> It is almost impossible to obtain from the linear response
> calculation acoustic modes at q=0 with frequencies close
> to zero.
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>

-- 
____________________________________
Hui Wang
School of physics, Fudan University, Shanghai, China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110129/f5134376/attachment.htm 

From shruba at gmail.com  Sat Jan 29 08:52:36 2011
From: shruba at gmail.com (Shruba Gangopadhyay)
Date: Sat, 29 Jan 2011 02:52:36 -0500
Subject: [Pw_forum] A special thanks to all QEspressoinist
Message-ID: <AANLkTik50TBji3hYNPiKHntqE0TkR9tfzZPdJr1Pz54G@mail.gmail.com>

Dear all QEspressoinist,
                   I am Shruba Gangopadhyay, from University of Central
Florida. I would like to give all of you a special thanks for your help
during my PhD. I personally feel, it may not be possible without this forum
members. Starting from compiling QE to understand result this forum helped
me a lot. I still remember in my first mail in this forum, I posted some
unphysical input and Dr. Giannozzi* * told me before doing you better
understand. I believe that is one of the most important lesson I had in this
forum years.
                   Again big big thanks to all for coadvising in my PhD.
                         Shruba


-- 
Shruba Gangopadhyay
PhD candidate
Department of Chemistry, NanoScience Technology Center
12424 Research Parkway, Suite 400
University of Central Florida
Orlando, FL-32826
'friendship doubles joys and reduces sorrows by half' (Francis Bacon).
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110129/39eed11b/attachment.htm 

From giannozz at democritos.it  Sat Jan 29 10:49:42 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Sat, 29 Jan 2011 10:49:42 +0100
Subject: [Pw_forum] Wrong effective charges in AFM insulator using "zue"
In-Reply-To: <AANLkTi=pBcmnbdSjmJqKOuS7G7pfO+hqDVsqxCzCRpMe@mail.gmail.com>
References: <AANLkTikqey1qPo3mH42dOKeu6u2r90j0WVQWaKL1t5Gi@mail.gmail.com>
	<1295426514.32101.6.camel@ulisse.cm.sissa.it>
	<AANLkTinZiR32uLq+Qe9Z8kBnEnHG0a9JgFvFvZTg9+uk@mail.gmail.com>
	<1295432880.32101.34.camel@ulisse.cm.sissa.it>
	<AANLkTimRAYPHYgzL63jsiN2UFP_M7Pw4zWsA+2yo5qJf@mail.gmail.com>
	<A8E785EA-8FEA-417B-ACB7-863F270986C5@democritos.it>
	<AANLkTi=pBcmnbdSjmJqKOuS7G7pfO+hqDVsqxCzCRpMe@mail.gmail.com>
Message-ID: <CA8D91B9-2A0F-45AF-AC19-CFDF4E6EA7E5@democritos.it>


On Jan 29, 2011, at 8:30 , xirainbow wrote:

> Why is it almost impossilbe to obtain zero for tranlational modes
> from the linear response calculation? [...]
> Does it relate with spatial discretization?

it does. Both the charge and the XC potential are calculated
in real-space on a grid. While the charge is represented exactly
on this grid (that is: all Fourier components of the charge density
are taken into account in real space), the XC potential is not,
because it is a nonlinear function (i.e. there are Fourier components
of the XC potentials that are not taken into account in real space).
This is why translational invariance is lost. Without XC potential,
the frequencies for translational modes are much closer to zero.

> Does finite displacement method (frozen phonon) can get zero?

The loss of translational invariance is real: if you calculate the  
energy
for a slightly displaced configuration, you do not get exactly  the same
energy; but it is not necessary to actually perform such a calculation,
since the result is known.

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222





From giannozz at democritos.it  Sat Jan 29 10:51:06 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Sat, 29 Jan 2011 10:51:06 +0100
Subject: [Pw_forum] the files necessary for restarting still go into
	'outdir'
In-Reply-To: <AANLkTinVqQAVxy22Wg=Le+WXbsvB53uXQK4-frVJ1nNm@mail.gmail.com>
References: <AANLkTinVqQAVxy22Wg=Le+WXbsvB53uXQK4-frVJ1nNm@mail.gmail.com>
Message-ID: <14971A62-C473-401F-B0F8-9C141A45E335@democritos.it>


On Jan 27, 2011, at 10:44 , S. K. S. wrote:

> wfcdir :
> [...]
> Is this nice trick still works only for stand alone PW or
> in the most recent version, this trick has
> been extended to other cases, in particular to PH ?

it still works only for PW, as far as I remember

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222





From lorenzo.paulatto at impmc.upmc.fr  Sat Jan 29 12:11:42 2011
From: lorenzo.paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Sat, 29 Jan 2011 12:11:42 +0100
Subject: [Pw_forum] d3.x: Symmetry operation in third-order anharmonic
 force tensor of Si
In-Reply-To: <AANLkTimxFXe++Uan8ZcOO4A2=fjsYuGa_5o__avxi086@mail.gmail.com>
References: <AANLkTimxFXe++Uan8ZcOO4A2=fjsYuGa_5o__avxi086@mail.gmail.com>
Message-ID: <op.vp2hdrl45jfbqb@paulax>

In data 25 gennaio 2011 alle ore 06:13:48, Haru Deku  
<adadadad3018 at gmail.com> ha scritto:
> I am a really beginner for use of d3.x, and may be this problem comes  
> from a lack of my attentiveness to the calculation.

Dear Haru,
the d3 code has not been used very often, I'm pretty sure it contains  
quite a few bugs and behaves in unexpected ways from times to times.  
However, I'm not sure you there is a problem in your case.

I can see you have 6 modes, that thanks to symmetry are 2-fold degenerate.  
Hence you can mix together the lines and columns of the D3 tensor that  
correspond to degenerate modes without changing any of the observable  
quantities that can be derived from it.

If you check the output of the D3 calculation you'll see that the  
displacement patter used in the (0,0,1) and in the (0,1,0) calculation are  
indeed very different, albeit equivalent. Please not that the same  
"problem" exists for the phonon calculation, but the D2 matrix has a  
pretty obvious and simply related observable (the eigenvalues) that you  
can promptly compare and is gauge invariant.

best regards


-- 
Lorenzo Paulatto
post-doc @ IMPMC/UPMC - Universit? Paris 6
phone: +33 (0)1 44 27 74 89
www:   http://www-int.impmc.upmc.fr/~paulatto/

previously (take note of the change!):
phd student @ SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www:   http://people.sissa.it/~paulatto/

From wonvein at gmail.com  Sun Jan 30 02:58:13 2011
From: wonvein at gmail.com (WANG Wei)
Date: Sun, 30 Jan 2011 10:58:13 +0900
Subject: [Pw_forum] make.sys for SR11000 supercomputer
In-Reply-To: <20110127132004.ns8ej97ps8oskocg@webmail.sissa.it>
References: <AANLkTikHLiiDNs8HB7nGp_P-fjsUCZjuErHS0gso4pAn@mail.gmail.com>
	<20110127132004.ns8ej97ps8oskocg@webmail.sissa.it>
Message-ID: <AANLkTinvGk02Jf2TiAkuTMm83zTup3XLvsuY4VEfT8xO@mail.gmail.com>

Dear Emine Kucukbenli,
Thank you for your information.
When I use the following paprameters to configure the quantum-espresso
4.2.1, I also encountered the error that is the same as
described in
http://www.democritos.it/pipermail/pw_forum/2009-February/011712.html .

./configure F90=mpixf90 F77=xf90 MPIF90=mpixf90 CC=xcc
BLAS_LIBS="-L/sysap/lib -lblas -parallel" LAPACK_LIBS="-L/sysap/lib -llapck
-parallel"

howover, the error is

checking whether make sets $(MAKE)... yes
checking whether Fortran files must be preprocessed... yes
checking how to get verbose linking output from xf90... -###
checking for Fortran 77 libraries of xf90...
-l/tmp/.20110128103655733394F90/conftest/conftest.L
-L/opt/SR11000xofort90/lib -lhf90vecmath -lhf90math -lf90 -lfiexpmpi
checking for dummy main to link with Fortran 77 libraries... unknown
configure: error: linking to Fortran libraries from C fails
See `config.log' for more details.

It seems to be difficult to resolve immediately.

Best Wishes
Vei Wang

On 27 January 2011 21:20, Emine Kucukbenli <kucukben at sissa.it> wrote:

> Dear Vei Wang,
> What is the problem, what have you done?
> I might be the last person to be of help about this problem but you
> may want to take a look at these:
> http://www.democritos.it/pipermail/pw_forum/2006-November/005360.html
> http://www.democritos.it/pipermail/pw_forum/2009-February/011712.html
>
> something like the first report might help you get more answers.
> cheers,
> emine kucukbenli, phd student, sissa, italy
>
> Quoting WANG Wei <wonvein at gmail.com>:
>
> > Dear all,
> >
> > Who can send me the make.sys for SR11000 supercomputer for reference? I
> > always failed in the compilation of QE in SR11000 supercomputer. Thanks
> very
> > much.
> >
> > Best Regrads,
> > Vei Wang
> >
> >
> -------------------------------------------------------------------------------------
> > Institute for Materials Research (IMR),
> > Tohoku University
> > Email: wonvein at gmail.com
> >
> -------------------------------------------------------------------------------------
> >
>
>
>
> ----------------------------------------------------------------
>   SISSA Webmail https://webmail.sissa.it/
>   Powered by Horde http://www.horde.org/
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110130/25377f99/attachment.htm 

From farzad_c81 at yahoo.com  Sun Jan 30 11:45:09 2011
From: farzad_c81 at yahoo.com (Farzad Molani)
Date: Sun, 30 Jan 2011 02:45:09 -0800 (PST)
Subject: [Pw_forum] distributed computing
Message-ID: <413980.68239.qm@web55707.mail.re3.yahoo.com>

HelloQE users,
Do we use QE by distributed computing project?

Farzad Molani,

Ph.D Student,

Department of Theoretical Physical Chemistry,

K. N. Toosi University of Technology,

Tehran, Iran.

Tel.: 009891 4442 3308

Tel.: 009821 2306 4280 

Fax:  009821 2285 3650 

Web:  http://www.chem.kntu.ac.ir/~sjalili:/


      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110130/ed31bb3d/attachment.htm 

From giannozz at democritos.it  Sun Jan 30 14:03:15 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Sun, 30 Jan 2011 14:03:15 +0100
Subject: [Pw_forum] distributed computing
In-Reply-To: <413980.68239.qm@web55707.mail.re3.yahoo.com>
References: <413980.68239.qm@web55707.mail.re3.yahoo.com>
Message-ID: <59196511-B7C0-438F-9BB7-E09EA4A93567@democritos.it>


On Jan 30, 2011, at 11:45 , Farzad Molani wrote:

> Do we use QE by distributed computing project?

...that is?
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222





From giannozz at democritos.it  Sun Jan 30 21:33:54 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Sun, 30 Jan 2011 21:33:54 +0100
Subject: [Pw_forum] make.sys for SR11000 supercomputer
In-Reply-To: <AANLkTinvGk02Jf2TiAkuTMm83zTup3XLvsuY4VEfT8xO@mail.gmail.com>
References: <AANLkTikHLiiDNs8HB7nGp_P-fjsUCZjuErHS0gso4pAn@mail.gmail.com>
	<20110127132004.ns8ej97ps8oskocg@webmail.sissa.it>
	<AANLkTinvGk02Jf2TiAkuTMm83zTup3XLvsuY4VEfT8xO@mail.gmail.com>
Message-ID: <389A476F-84A3-45C8-81BB-4E00F37B1AB7@democritos.it>


On Jan 30, 2011, at 2:58 , WANG Wei wrote:

> checking for dummy main to link with Fortran 77 libraries... unknown
> configure: error: linking to Fortran libraries from C fails
> See `config.log' for more details.

it doesn't seem to be related to tests specific for QE, but to a  
standard
internal test of "configure" that should work on all machines. You  
should
inquire with your system managers.

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222





From ac.rain at inbox.com  Mon Jan 31 00:42:04 2011
From: ac.rain at inbox.com (ac.rain at inbox.com)
Date: Sun, 30 Jan 2011 15:42:04 -0800
Subject: [Pw_forum] QE and mpich2, Linux
In-Reply-To: <9F0CFC29994.000009E2ac.rain@inbox.com>
References: <2535d195-ac71-4965-8379-243a44a796b0@sissa.it>
	<47bd3257d74.00000656ac.rain@inbox.com>
	<9179582e6fa.00000849ac.rain@inbox.com>
	<60b257887fc.000006d5ac.rain@inbox.com>
	<4d074755.3020701@democritos.it>
Message-ID: <EAB60E7E04E.000002D5ac.rain@inbox.com>

Dear QE team,

I have been having trouble getting multi processing working on Linux systems.
The tasks process fine, however it seems the more power I throw at it, the SLOWER it gets.

For example 1hr45mins for 4 cores, 2hr10mins for 24 cores, and 2hr36mins for 3x systems with 24 cores (using the -n 62 option).

mpiexec -n 62 -wdir /usr/local/espresso-4.2.1/tests -f /home/user/mpiMachinefile.txt ../bin/pw.x -inp /home/user/my_espresso_dir/A1N.newname.in

Am I launching mpdboot with the right option? there are three systems. mpdboot -n 3 -f ~/mpiMachinefile.txt &

I was first trying to get it working with PARA_PREFIX and PARA_POSTFIX but I had that hang issue with nothing actually happening so this method of running mpiexec from the terminal is getting very close.

(mpiMachinefile.txt is shown below..)
lserver3:24
lserver4:24
lserver5:24

any help appreciated, thank you,
Nick - Linux Administrator.

____________________________________________________________
Share photos & screenshots in seconds...
TRY FREE IM TOOLPACK at http://www.imtoolpack.com/default.aspx?rc=if1
Works in all emails, instant messengers, blogs, forums and social networks.

From giannozz at democritos.it  Mon Jan 31 11:16:06 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 31 Jan 2011 11:16:06 +0100
Subject: [Pw_forum] QE and mpich2, Linux
In-Reply-To: <EAB60E7E04E.000002D5ac.rain@inbox.com>
References: <2535d195-ac71-4965-8379-243a44a796b0@sissa.it>
	<47bd3257d74.00000656ac.rain@inbox.com>
	<9179582e6fa.00000849ac.rain@inbox.com>
	<60b257887fc.000006d5ac.rain@inbox.com>
	<4d074755.3020701@democritos.it>
	<EAB60E7E04E.000002D5ac.rain@inbox.com>
Message-ID: <A4DF70F2-7AAF-4C9C-9DC1-A2E2CC408304@democritos.it>


On Jan 31, 2011, at 24:42 , ac.rain at inbox.com wrote:

> For example 1hr45mins for 4 cores, 2hr10mins for 24 cores,
> and 2hr36mins for 3x systems with 24 cores (using the -n 62 option).

in order to take advantage of parallelization, some understanding of
how parallelization works in QE is needed. The user guide and this  
document:
http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_para.pdf
contain some info. Throwing in more processors will not by itself do  
the job.

P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222





From davide.sangalli at gmail.com  Mon Jan 31 12:41:12 2011
From: davide.sangalli at gmail.com (Davide Sangalli)
Date: Mon, 31 Jan 2011 12:41:12 +0100
Subject: [Pw_forum] ecutrho and rrkj psp
Message-ID: <4D469FD8.9000809@gmail.com>

An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110131/d295101e/attachment.htm 

From Lorenzo.Paulatto at impmc.upmc.fr  Mon Jan 31 12:55:51 2011
From: Lorenzo.Paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Mon, 31 Jan 2011 12:55:51 +0100
Subject: [Pw_forum] ecutrho and rrkj psp
In-Reply-To: <4D469FD8.9000809@gmail.com>
References: <4D469FD8.9000809@gmail.com>
Message-ID: <op.vp58rddqxuur8c@vanoxite.impmc.jussieu.fr>

On Mon, 31 Jan 2011 12:41:12 +0100, Davide Sangalli  
<davide.sangalli at gmail.com> wrote:
> As far as I understand rrkj are norm-conserving psps and only ecut  
> should be checked, while ecutrho=4*ecut should be fine.

Dear Davide,
as far as I can tell the *-rrkjus.UPF pseudopotential that you can find in  
the Quantum-ESPRESSO home page are all ULTRASOFT.
I could not find any norm-conserving pseudopotential in the website that  
contains the string "rrkj" in the filename for Fe, Co, Ni nor Oxygen.


best regards


-- 
Lorenzo Paulatto (IdR)
IMPMC - CNRS UMR 7590 & Universit? P&M Curie
T23-C13/23-5e27 - 4 place Jussieu - 75252 Paris Cedex5
phone: +33 (0)144 27 5211
www:   http://www-int.impmc.upmc.fr/~paulatto/

From degironc at sissa.it  Mon Jan 31 12:58:21 2011
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Mon, 31 Jan 2011 12:58:21 +0100
Subject: [Pw_forum] ecutrho and rrkj psp
In-Reply-To: <4D469FD8.9000809@gmail.com>
References: <4D469FD8.9000809@gmail.com>
Message-ID: <4D46A3DD.5060702@sissa.it>

there are two reasons why ecutrho > 4*ecutwfc may be needed
-USPP: rho is intrinsically  harder than 4*ecutwfc
-XC functionals: while hartree needs the same cutoff as the density, the 
xc functional may require higher an cutoff. this is particularly so for 
gradient corrected functionals while LDA are usually not so hard.

BEWARE the pseudopotentaila naming: _rrkj are NCPP but _rrkjus are USPP !

which pesudopotentials are you using ?

stefano





On 01/31/2011 12:41 PM, Davide Sangalli wrote:
> Dear forum,
> I'm doing calculations with rrkj pseudo-potentials.
>
> As far as I understand rrkj are norm-conserving psps and only ecut should be
> checked, while ecutrho=4*ecut should be fine.
>   From this I guess that the ecutrho paramater, if increased, should not
> influence the convergence.
>
> I did some test and I saw that this is not true. Increasing ecutrho (at fixed
> ecut) the results changes significantly. For example the elements of the stress
> tensor changes more than 15 Kbar (in some case even more) moving ecutrho from
> 140 to 300 Ry (with ecut=35 Ry). Here I was testing FeO, CoO and NiO, with
> pbe/rrkj psps for all thee elements.
> *Question 1: Why ?
> *(I saw that in the psps header Rcut and Rcut US are different ... ?)
>
> I did these checks even because I would like to perform calculations using
> vanderbilt psp (for some elements) together with rrkj psp (for other element?).
> *Question 2: Is there any counter indication in doing that ?
> *
> Thanks and best regards,
> Davide Sangalli
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110131/fa2fbb84/attachment.htm 

From davide.sangalli at gmail.com  Mon Jan 31 13:31:26 2011
From: davide.sangalli at gmail.com (Davide Sangalli)
Date: Mon, 31 Jan 2011 13:31:26 +0100
Subject: [Pw_forum] ecutrho and rrkj psp
In-Reply-To: <4D469FD8.9000809@gmail.com>
References: <4D469FD8.9000809@gmail.com>
Message-ID: <4D46AB9E.20504@gmail.com>

An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110131/048b93ec/attachment.htm 

From degironc at sissa.it  Mon Jan 31 13:34:54 2011
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Mon, 31 Jan 2011 13:34:54 +0100
Subject: [Pw_forum] ecutrho and rrkj psp
In-Reply-To: <4D46AB9E.20504@gmail.com>
References: <4D469FD8.9000809@gmail.com> <4D46AB9E.20504@gmail.com>
Message-ID: <4D46AC6E.8080608@sissa.it>

rrkjus refers to an US pseudopotential geerated in two steps. first a 
hard NCPP is generated according to the rrkj recipe and then an USPP is 
generated whose augmentation charges reproduce the one of the previous NCPP.

stefano

On 01/31/2011 01:31 PM, Davide Sangalli wrote:
> Thanks for the answers to question 1.
> So rrkjus from quantum espresso are not norm conserving (indeed I'm using rrkjus
> psps).
>
> I supposed that rrkj means a pseudo created according to the rrkj scheme
> presented in PRB 41, 1227 (1990).
> In that paper the proposed psps are norm-conserving. Is that correct?
> Is there any another paper I should look for?
>
> Regards,
> Davide
>
> On 01/31/2011 12:41 PM, Davide Sangalli wrote:
> >  Dear forum,
> >  I'm doing calculations with rrkj pseudo-potentials.
> >
> >  As far as I understand rrkj are norm-conserving psps and only ecut should be
> >  checked, while ecutrho=4*ecut should be fine.
> >   From this I guess that the ecutrho paramater, if increased, should not
> >  influence the convergence.
> >
> >  I did some test and I saw that this is not true. Increasing ecutrho (at fixed
> >  ecut) the results changes significantly. For example the elements of the
> >  stress tensor changes more than 15 Kbar (in some case even more) moving
> >  ecutrho from 140 to 300 Ry (with ecut=35 Ry). Here I was testing FeO, CoO and
> >  NiO, with pbe/rrkj psps for all thee elements.
> >  *Question 1: Why ?
> >  *(I saw that in the psps header Rcut and Rcut US are different ... ?)
> >
> >  I did these checks even because I would like to perform calculations using
> >  vanderbilt psp (for some elements) together with rrkj psp (for other element?).
> >  *Question 2: Is there any counter indication in doing that ?
> >  *
> >  Thanks and best regards,
> >  Davide Sangalli
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110131/9c9566c7/attachment.htm 

From giannozz at democritos.it  Mon Jan 31 13:51:55 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 31 Jan 2011 13:51:55 +0100
Subject: [Pw_forum] ecutrho and rrkj psp
In-Reply-To: <4D46A3DD.5060702@sissa.it>
References: <4D469FD8.9000809@gmail.com> <4D46A3DD.5060702@sissa.it>
Message-ID: <4D46B06B.4010408@democritos.it>

Stefano de Gironcoli wrote:

> BEWARE the pseudopotential naming:

described here:
http://www.quantum-espresso.org/wiki/index.php/Naming_convention_for_the_pseudopotential

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From visualbasicimp at gmail.com  Mon Jan 31 16:48:34 2011
From: visualbasicimp at gmail.com (Daniel Cellucci)
Date: Mon, 31 Jan 2011 10:48:34 -0500
Subject: [Pw_forum] Symmetries and Pseudopotentials
Message-ID: <F24EE260-8C7E-455D-99B9-A05EFCB733F8@gmail.com>

TO The Quantum Espresso Experts,

I was performing a convergence test for the cutoff energy of the SnO2 unit cell (Rutile) when I stumbled upon something odd during the 'vc-relax; runs. At some wfc cutoff energies QE does not find the proper symmetries, giving this error:
warning: symmetry operation #  N not allowed.   fractional translation:
       0.5000000 -0.5000000  0.5000000  in crystal coordinates
The program then proceeds to optimize the cell, but does not recognize its orthogonality and I end up with a parameter matrix that contains very small- but very present- off-diagonal elements.

Even stranger, the vc-relax calculation recognizes the symmetries and runs perfectly for a wfc cutoff of 30,35,40, and 55 Ry, but at 25, 45, and 50 Ry the symmetries aren't found. Also, my rho cutoff is 10*wfc for each of the calculations. (i.e. 30->300, 35->350, etc.)

I tried simplifying my coordinates, thinking that my precision was overkill, but that didn't work, and I am thinking it has to do with my pseudopotentials. I am using the O.pw91-van_ak.UPF included with QE for Oxygen, and Sn.pw91-n-van.UPF for Tin, which is downloadable from the QE site at: http://www.quantum-espresso.org/pseudo/1.3/html/Sn.html

Right now I am continuing my studies with a wfc cutoff of 30Ry and a rho cutoff of 300Ry, since at this energy there was no issue with symmetries or bfgs convergence and the final parameters weren't that much different from the 55Ry calculation. However I am curious to know why these energies are causing problems with the symmetry finder.

Thank you for your time, 

Daniel Cellucci
University of Georgia 
Physics Department
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110131/d8ea4daa/attachment-0001.htm 

From giannozz at democritos.it  Mon Jan 31 16:52:03 2011
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 31 Jan 2011 16:52:03 +0100
Subject: [Pw_forum] Symmetries and Pseudopotentials
In-Reply-To: <F24EE260-8C7E-455D-99B9-A05EFCB733F8@gmail.com>
References: <F24EE260-8C7E-455D-99B9-A05EFCB733F8@gmail.com>
Message-ID: <4D46DAA3.7090704@democritos.it>

Daniel Cellucci wrote:

> warning: symmetry operation #  N not allowed.   fractional translation:
>        0.5000000 -0.5000000  0.5000000  in crystal coordinates

http://www.quantum-espresso.org/user_guide/node50.html#SECTION0001110200000000000000

P.
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

From amin.torabi at gmail.com  Mon Jan 31 21:51:57 2011
From: amin.torabi at gmail.com (Amin Torabi)
Date: Mon, 31 Jan 2011 15:51:57 -0500
Subject: [Pw_forum] help with /examples/example03
Message-ID: <AANLkTi=PVYYHEyHy5u83AM-wb7=CPGC1HKV4EhP9Hn0h@mail.gmail.com>

Hi forum users!

I am a novice in using this package and would appreciate if someone could
help me understand the instruction in /examples/example03

1 I understand that the task of this example is to find the minimum
geometry. but how does it decide to to put the molecule in a box of side 12
bohr? where does 12 come from? Do we have to assign ibrav to zero whenever
we want to optimize the geometry of an electronic system?

2 How do you decide to set ecutwfc to 24? /Doc/INPUT_PW.txt just says that
it is a cutoff energy for wavefunctions. I have no clue how much it should
be

3 How do you set the x-component of the atomic position of carbon to be at
2.256 and all the other one to be zero?

If you can guide me to a file or a link which explains these kind of
questions, it would be great

Thanks
Amin
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110131/03d4c66c/attachment.htm