From vranjan at uark.edu  Fri Apr  1 17:26:05 2005
From: vranjan at uark.edu (vranjan at uark.edu)
Date: Fri, 01 Apr 2005 09:26:05 -0600
Subject: [Pw_forum] cannot install PWgui
Message-ID: <222832022259b2.22259b22228320@uark.edu>

Hi! I am trying to install PWgui on Windows XP Professional. I downloaded
pwgui-win32.zip and extracted pwgui.exe in C:\Program Files\ directory. Then I double clicked on the exe file. The program does not run. Instead it gives an error message "Error in startup script : can't find package Guib 0.3.0 while executing ...."

Any help ?

Thanks,
Vivek
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From proffess at yandex.ru  Fri Apr  1 17:44:41 2005
From: proffess at yandex.ru (Sergey Lisenkov)
Date: Fri, 1 Apr 2005 19:44:41 +0400 (MSD)
Subject: [Pw_forum] cannot install PWgui
In-Reply-To: <222832022259b2.22259b22228320@uark.edu>
References: <222832022259b2.22259b22228320@uark.edu>
Message-ID: <424D6C69.000001.13907@colgate.yandex.ru>

Hi, Vivek!

>not run. Instead it gives an error message "Error in startup script : >can't find package Guib 0.3.0 while executing ...."

I guess the error is self-explanatory - you need a package Guib-0.3.0 ...

Try to use a linux version of PWgui - it works perfectly and has a direct connection with pw.x and other programs which are linux-based executables (in general).

Good luck,
  Sergey


From vranjan at uark.edu  Fri Apr  1 18:16:37 2005
From: vranjan at uark.edu (vranjan at uark.edu)
Date: Fri, 01 Apr 2005 10:16:37 -0600
Subject: [Pw_forum] cannot install PWgui
Message-ID: <224a068224f611.224f611224a068@uark.edu>

Hi Sergey, it is obvious that one needs Guib but I downloaded the executable files for windows and not linux and would like to install this one windows. 


> Hi, Vivek!
> 
> >not run. Instead it gives an error message "Error in startup 
> script : >can't find package Guib 0.3.0 while executing ...."
> 
> I guess the error is self-explanatory - you need a package Guib-
> 0.3.0 ...
> 
> Try to use a linux version of PWgui - it works perfectly and has a 
> direct connection with pw.x and other programs which are linux-
> based executables (in general).
> 
> Good luck,
>  Sergey
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 
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From proffess at yandex.ru  Fri Apr  1 19:08:10 2005
From: proffess at yandex.ru (Sergey Lisenkov)
Date: Fri, 1 Apr 2005 21:08:10 +0400 (MSD)
Subject: [Pw_forum] cannot install PWgui
In-Reply-To: <224a068224f611.224f611224a068@uark.edu>
References: <224a068224f611.224f611224a068@uark.edu>
Message-ID: <424D7FFA.000002.25406@mfront8.yandex.ru>

Dear Vivek,

>Hi Sergey, it is obvious that one needs Guib but I downloaded the >executable files for windows and not linux and would like to install >this one windows. 

OK, it's your choice.I downloaded the windows version of the PWGui and reproduced your error. But nevertheless the solution is quite simple - I put pwgui.exe in C:\GUIB and tried again - it works.

Good luck,
   Sergey


From hushujun at mail.sdu.edu.cn  Mon Apr  4 06:20:08 2005
From: hushujun at mail.sdu.edu.cn (Shujun Hu)
Date: Mon, 04 Apr 2005 12:20:08 +0800
Subject: [Pw_forum] About the symmetry of the orbital
Message-ID: <312588408.04020@mail.sdu.edu.cn>

Dear Drs,

I want to analyse the symmetry character of the projected DOS. How to extract such
information from the output file, like Eg and T2g splitting of d-shell in
tetrahedral-symmetry crystal field? 

    Best wishes

                              Shujun Hu










From degironc at sissa.it  Mon Apr  4 09:02:43 2005
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Mon, 04 Apr 2005 09:02:43 +0200
Subject: [Pw_forum] about AFM scf calculation
References: <20050402093614.2031211267B@democritos.sissa.it>
Message-ID: <4250E693.60205@sissa.it>

Hi,

you need to specify two DIFFERENT labels for the two Fe species
otherwise the code will treat them in the same way.

If you plan to perform LDA+U calculations please read CAREFULLY the
README file of example 25 and the papers quoted therein.

best regards,

Stefano de Gironcoli


whzhang wrote:

>hello,everybody:
>I'd like to get a AFM  insulator ground state of FeO,but I got a FM metalic state from the first iteration to the last.
>And I have tested in other software and get a AFM insulator ground state. I don't know how to do now ...
>
>
>Below is my input file:
>and the occupations='fixed' make a mistake
>
>
>&CONTROL
>                      title = 'feo' ,
>                calculation = 'scf' ,
>               restart_mode = 'from_scratch' ,
>                     outdir = '/*/' ,
>                 pseudo_dir = '/*/' ,
>                     prefix = 'feo' ,
>                    tstress = .false. ,
>                    tprnfor = .false. ,
>                    tefield = .false. ,
>/
>&SYSTEM
>                      ibrav = 5,
>                          A = 5.27710 ,
>                          B = 5.27710 ,
>                          C = 5.27710 ,
>                      cosAB = 0.8341 ,
>                      cosAC = 0.8341 ,
>                      cosBC = 0.8341 ,
>                        nat = 4,
>                       ntyp = 3,
>                    ecutwfc = 25 ,
>                    ecutrho = 100 ,
>                      nosym = .false. ,
>                occupations = 'smearing' ,
>                    degauss = 0.005 ,
>                   smearing = 'gaussian' ,
>                       nspin = 2 ,
>   starting_magnetization(1) = 1,
>   starting_magnetization(2) = -1,
>   starting_magnetization(3) = 0,
>                  lda_plus_u = .true. ,
>                Hubbard_U(1) = 5.1,
>                Hubbard_U(2) = 5.1,
>            Hubbard_alpha(1) = 0.95,
>            Hubbard_alpha(2) = 0.95,
> /
> &ELECTRONS
>            electron_maxstep = 100,
>                    conv_thr = 1D-6 ,
>                 mixing_mode = 'plain' ,
>                 mixing_beta = 0.7 ,
>                 mixing_ndim = 8,
>             mixing_fixed_ns = 20,
> /
>ATOMIC_SPECIES
>   Fe   55.84500  FeUSPBE.RRKJ3.UPF
>   Fe   55.84500  FeUSPBE.RRKJ3.UPF
>   O   15.99940  O.PBE.US.RRKJ3.UPF
>ATOMIC_POSITIONS crystal
>   Fe      0.250000000    0.250000000    0.250000000    0  0  0
>   Fe     -0.250000000   -0.250000000   -0.250000000    0  0  0
>    O      0.500000000    0.500000000    0.500000000    0  0  0
>    O      0.000000000    0.000000000    0.000000000    0  0  0
>K_POINTS automatic
>  3 3 3   1 1 1
>
>
>
>best reagards
> 				
>
>????????whzhang
>????????whzhang at ustc.edu
>??????????2002-04-02
>  
>
>
> ------------------------------------------------------------------------
>



From whzhang at ustc.edu  Mon Apr  4 10:10:16 2005
From: whzhang at ustc.edu (whzhang)
Date: Mon, 4 Apr 2005 16:10:16 +0800
Subject: [Pw_forum] about AFM scf calculation
Message-ID: <20050404080400.6917911275E@democritos.sissa.it>

hello,everybody:
I'd like to get a AFM  insulator ground state of FeO,but I got a FM metalic state from the first iteration to the last.
And I have tested in other software and get a AFM insulator ground state. I don't know how to do now ...


Below is my input file:
and the occupations='fixed' make a mistake


&CONTROL
                      title = 'feo' ,
                calculation = 'scf' ,
               restart_mode = 'from_scratch' ,
                     outdir = '/*/' ,
                 pseudo_dir = '/*/' ,
                     prefix = 'feo' ,
                    tstress = .false. ,
                    tprnfor = .false. ,
                    tefield = .false. ,
/
&SYSTEM
                      ibrav = 5,
                          A = 5.27710 ,
                          B = 5.27710 ,
                          C = 5.27710 ,
                      cosAB = 0.8341 ,
                      cosAC = 0.8341 ,
                      cosBC = 0.8341 ,
                        nat = 4,
                       ntyp = 3,
                    ecutwfc = 25 ,
                    ecutrho = 100 ,
                      nosym = .false. ,
                occupations = 'smearing' ,
                    degauss = 0.005 ,
                   smearing = 'gaussian' ,
                       nspin = 2 ,
   starting_magnetization(1) = 1,
   starting_magnetization(2) = -1,
   starting_magnetization(3) = 0,
                  lda_plus_u = .true. ,
                Hubbard_U(1) = 5.1,
                Hubbard_U(2) = 5.1,
            Hubbard_alpha(1) = 0.95,
            Hubbard_alpha(2) = 0.95,
 /
 &ELECTRONS
            electron_maxstep = 100,
                    conv_thr = 1D-6 ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.7 ,
                 mixing_ndim = 8,
             mixing_fixed_ns = 20,
 /
ATOMIC_SPECIES
   Fe   55.84500  FeUSPBE.RRKJ3.UPF
   Fe   55.84500  FeUSPBE.RRKJ3.UPF
   O   15.99940  O.PBE.US.RRKJ3.UPF
ATOMIC_POSITIONS crystal
   Fe      0.250000000    0.250000000    0.250000000    0  0  0
   Fe     -0.250000000   -0.250000000   -0.250000000    0  0  0
    O      0.500000000    0.500000000    0.500000000    0  0  0
    O      0.000000000    0.000000000    0.000000000    0  0  0
K_POINTS automatic
  3 3 3   1 1 1



best reagards


????????whzhang
????????whzhang at ustc.edu
??????????2005-04-04
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From swblelia at sw.ehu.es  Mon Apr  4 12:59:04 2005
From: swblelia at sw.ehu.es (Aritz Leonardo)
Date: Mon, 04 Apr 2005 12:59:04 +0200
Subject: [Pw_forum] Honeycomb structure
Message-ID: <42511DF8.2010004@sw.ehu.es>

Hello!

I am looking for any useful information about how to desribe a Honeycomb 
structure in PWscf.

Thank a lot


From swblelia at sw.ehu.es  Mon Apr  4 19:36:17 2005
From: swblelia at sw.ehu.es (Aritz Leonardo)
Date: Mon, 04 Apr 2005 19:36:17 +0200
Subject: [Pw_forum] PSEUDOPOTENTIAL conversion
Message-ID: <42517B11.8030902@sw.ehu.es>

Hello!

I would like to know how to converts (or simply use) a pseudopotential 
generated with Jose Luis Martin's code to UPF format.

Thanks


From quevedin at gmail.com  Mon Apr  4 20:58:39 2005
From: quevedin at gmail.com (Lucas Fernandez Seivane)
Date: Mon, 4 Apr 2005 20:58:39 +0200
Subject: [Pw_forum] PSEUDOPOTENTIAL conversion
In-Reply-To: <42517B11.8030902@sw.ehu.es>
References: <42517B11.8030902@sw.ehu.es>
Message-ID: <2ebe300a050404115821add944@mail.gmail.com>

I recomend you to use the data for these potentials and regenate them
with PWSCF tools.

On Apr 4, 2005 7:36 PM, Aritz Leonardo <swblelia at sw.ehu.es> wrote:
> Hello!
> 
> I would like to know how to converts (or simply use) a pseudopotential
> generated with Jose Luis Martin's code to UPF format.
> 
> Thanks
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


From alcantar at phys.ksu.edu  Tue Apr  5 04:45:52 2005
From: alcantar at phys.ksu.edu (Alcantara Ortigoza, Marisol)
Date: Mon, 4 Apr 2005 21:45:52 -0500
Subject: [Pw_forum] Cu100 WRONG PHONON FREQUENCIES
Message-ID: <F0712C28C5E30740A5F81252A97E6F32148B6F@isis.phys.ksu.edu>

Dear all,

I have done phonon calculations on Cu(100) with both PBE and PZ
pseudopotentials to compare them with other calculations (using LDA
pseudopotential, 11 layers) and experimental results. These previous
calculations are in good agreement with experiments and were done with a
different code. 

So, I did 11 layers c(1x1) using PZ and,  9 and 13 layers using PBE

The relaxation of the systems was in good agreement with both experiment
and the other calculation in both cases. The problems came with the
phonon calculations. 

==============================================================

X point

9 layers PBE

Highest phonon frequency : OK
Surface phonons (S1,S2, S6) are from 1-4 meV above the expected values,
S4 is OK.

13 layers PBE

Highest phonon frequency : 1 meV below expected value
Surface phonons (S1,S2,S4) are 2-3 meV above ( 2 meV  below) the
expected values, S6 is OK.

11 layers PZ

Highest phonon frequency : 2 meV above expected value
Surface phonons are all 2 meV above the expected values

===================================================================

M point

9 layers PBE

Highest phonon frequency : 2 meV above expected value
Surface phonons (S1,S2,L1) are from 1 meV above (below) the expected
values

13 layers PBE

Highest phonon frequency : 2 meV above expected value
Surface phonons are OK

11 layers PZ

Highest phonon frequency : 0.5 meV above expected value
Surface phonon S1 is 2 meV above the expected value.
=====================================================================

The relaxation of these systems were performed until the forces were
below ~0.0008 Ryd/au

K-point mesh 15x15x1
Ecutwfc = 30 for PBE (40 for PZ)
Ecutrho = 360 for PBE (480 for PZ)
Width of intersurface vacuum space =  14 A

The phonon calculations were perforemed with

  tr2_ph=1.0d-12,
  alpha_mix(1) = 0.3


So, I would like to know if you have done similar calculations and, if
that is the case, the results you have found. Otherwise, I would like to
know if from your experience with other systems you would expect one may
get wrong phonon frequencies in this case. Or, maybe, you might detect
something wrong within my calculation which could be problem.

Thank you very much.

Best regards.
Marisol Alcantara Ortigoza.


From bungaro at physics.rutgers.edu  Tue Apr  5 14:34:57 2005
From: bungaro at physics.rutgers.edu (CLAUDIA BUNGARO)
Date: Tue, 5 Apr 2005 08:34:57 -0400 (EDT)
Subject: [Pw_forum] Re: Mg pseudopotential
In-Reply-To: <42525022.3020801@sw.ehu.es>
References: <42525022.3020801@sw.ehu.es>
Message-ID: <Pine.GSO.4.58.0504050813170.15700@physsun1.rutgers.edu>

Dear Leonardo,

As already mentioned by Stefano De gironcoli, the
pseudopotential Mg.pz-n-vbc.UPF that you can find at the pwscf web page is a
norm-conserving PP with nlcc and it has been used in a number of systems,
including phonons of Mg surfaces (and thermal expansion).
Look at the  details item in the pseudopotential page.

There is a section in the manual about negative Acoustic frequencies at
gamma (troubleshooting). If they are not too large they may just be due to
the fact that the ASR is not IMPOSED in the code.



Claudia Bungaro


__________________________________________________
Dr. Claudia Bungaro
Dept. of Physics and Astronomy, Rutgers University
136 Frelinghuysen Road, Piscataway,  NJ 08854-8019

tel: +1 732 445 4197          fax: +1 732 445 4343
email: bungaro at physics.rutgers.edu
__________________________________________________


On Tue, 5 Apr 2005, Aritz Leonardo wrote:

> Dear Dr. Claudia Bungaro:
>
> Let me present myself. My name is Aritz Leonardo and I am a second year
> phd student at the Donostia International Physics Center under the
> supervision of prof. Eugene Chulkov.
>
> We are performing some electron-phonon calculations of Mg layers, for
> this reason I read your paper titled: "Surface lattice dynamics of
> Mg(0001)" which I found very interesting and helpful.
>
> I am having some trouble with negative frequencies of phonons near gamma
> point and I am almost sure that the problem is the pseudopotential I
> use. I forgot to mention that I use PWscf code for all my calculations.
>
> Would it be possible to have the pseudopotential you used in the paper
> mentioned? (PRB 62, 17012 (2000))
>
> Thanks a lot and I hope this doesn't seem too forward.
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> Aritz Leonardo Liceranzu
> tlf: (+34)943015626
> http://dipc.ehu.es/group/index.htm
>


From dalcorso at sissa.it  Tue Apr  5 17:36:37 2005
From: dalcorso at sissa.it (Andrea Dal Corso)
Date: Tue, 05 Apr 2005 17:36:37 +0200
Subject: [Pw_forum] Cu100 WRONG PHONON FREQUENCIES
In-Reply-To: <F0712C28C5E30740A5F81252A97E6F32148B6F@isis.phys.ksu.edu>
References: <F0712C28C5E30740A5F81252A97E6F32148B6F@isis.phys.ksu.edu>
Message-ID: <1112715398.3737.20.camel@dhpc-5-33.sissa.it>

On Mon, 2005-04-04 at 21:45 -0500, Alcantara Ortigoza, Marisol wrote:
> Dear all,
> 
> I have done phonon calculations on Cu(100) with both PBE and PZ
> pseudopotentials to compare them with other calculations (using LDA
> pseudopotential, 11 layers) and experimental results. These previous
> calculations are in good agreement with experiments and were done with a
> different code. 
> 
> So, I did 11 layers c(1x1) using PZ and,  9 and 13 layers using PBE
> 
> The relaxation of the systems was in good agreement with both experiment
> and the other calculation in both cases. The problems came with the
> phonon calculations. 
> 
> ==============================================================
> 
> X point
> 
> 9 layers PBE
> 
> Highest phonon frequency : OK
> Surface phonons (S1,S2, S6) are from 1-4 meV above the expected values,
> S4 is OK.
> 
> 13 layers PBE
> 
> Highest phonon frequency : 1 meV below expected value
> Surface phonons (S1,S2,S4) are 2-3 meV above ( 2 meV  below) the
> expected values, S6 is OK.
> 
> 11 layers PZ
> 
> Highest phonon frequency : 2 meV above expected value
> Surface phonons are all 2 meV above the expected values
> 
> ===================================================================
> 
> M point
> 
> 9 layers PBE
> 
> Highest phonon frequency : 2 meV above expected value
> Surface phonons (S1,S2,L1) are from 1 meV above (below) the expected
> values
> 
> 13 layers PBE
> 
> Highest phonon frequency : 2 meV above expected value
> Surface phonons are OK
> 
> 11 layers PZ
> 
> Highest phonon frequency : 0.5 meV above expected value
> Surface phonon S1 is 2 meV above the expected value.
> =====================================================================
> 
> The relaxation of these systems were performed until the forces were
> below ~0.0008 Ryd/au
> 
> K-point mesh 15x15x1
> Ecutwfc = 30 for PBE (40 for PZ)
> Ecutrho = 360 for PBE (480 for PZ)
> Width of intersurface vacuum space =  14 A
> 
> The phonon calculations were perforemed with
> 
>   tr2_ph=1.0d-12,

Please check the convergence with respect to this parameter.
If you are not applying the Acoustic sum rule low frequencies 
at X and M can be quite sensitive to tr2_ph.



>   alpha_mix(1) = 0.3
> 
> 
> So, I would like to know if you have done similar calculations and, if
> that is the case, the results you have found. Otherwise, I would like to
> know if from your experience with other systems you would expect one may
> get wrong phonon frequencies in this case. Or, maybe, you might detect
> something wrong within my calculation which could be problem.
> 
> Thank you very much.
> 
> Best regards.
> Marisol Alcantara Ortigoza.
> _______________________________________________
> 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 Beirut 2/4               Fax. 0039-040-3787528
34014 Trieste (Italy)               e-mail: dalcorso at sissa.it



From proffess at yandex.ru  Wed Apr  6 10:32:52 2005
From: proffess at yandex.ru (Sergey Lisenkov)
Date: Wed, 6 Apr 2005 12:32:52 +0400 (MSD)
Subject: [Pw_forum] Efficient parallelization
In-Reply-To: <200503300750.j2U7odU15332@yello.theochem.ruhr-uni-bochum.de>
References: <200503300750.j2U7odU15332@yello.theochem.ruhr-uni-bochum.de>
Message-ID: <42539EB4.000009.23292@mfront7.yandex.ru>

Dear Axel,

>looks perfectly. 6 times 4 is 24. the parallelization is first
>across the k-points, since those calculations are almost independent
>AND THEN for EACH k-point across g/r-space. the latter parallelization
>is less efficient, so the choice of the -npool parameters is very
>important for efficient use of your cpu resources (if you have
>multiple k-points). this is explained in the manual in more detail.

If I run the code on SMP machine, does k-parallelization efficient?

 Best wishes,
   Sergey


From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Wed Apr  6 14:02:09 2005
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Wed, 6 Apr 2005 14:02:09 +0200 (CEST)
Subject: [Pw_forum] Efficient parallelization
In-Reply-To: <42539EB4.000009.23292@mfront7.yandex.ru>
Message-ID: <Pine.LNX.4.44.0504061355140.1757-100000@yello.theochem.ruhr-uni-bochum.de>

On Wed, 6 Apr 2005, Sergey Lisenkov wrote:

SL> Dear Axel,

dear sergey,
 
SL> >looks perfectly. 6 times 4 is 24. the parallelization is first
SL> >across the k-points, since those calculations are almost independent
SL> >AND THEN for EACH k-point across g/r-space. the latter parallelization
SL> >is less efficient, so the choice of the -npool parameters is very
SL> >important for efficient use of your cpu resources (if you have
SL> >multiple k-points). this is explained in the manual in more detail.
SL> 
SL> If I run the code on SMP machine, does k-parallelization efficient?

it should be. there may be a problem with memory requirements.
if you run several k-points in parallel, you need to be able to store
those wavefunctions in memory simulaneously, whereas with g-/r-space
parallelization the total amount of memory should not increase that
much when increasing the number of processors. i was referring to
the efficiency of the algrorithm itself. there are always technical
issues to be considered. under some cicumstances i found, that
it is occasionally better to not use all cpus to have more memory 
bandwidth per processor (e.g. on dual Xeon machines).

best regards,
	axel

SL> 
SL>  Best wishes,
SL>    Sergey
SL> 
SL> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From lsl0426 at yahoo.com  Wed Apr  6 14:49:36 2005
From: lsl0426 at yahoo.com (Shihn Lun)
Date: Wed, 6 Apr 2005 05:49:36 -0700 (PDT)
Subject: [Pw_forum] Some problems for lambda.x
Message-ID: <20050406124936.44374.qmail@web31104.mail.mud.yahoo.com>

Hello all,

I wanted to perform 'lambda.x' to obtain
electron-phonon
coupling information. But I got error messages,'NaN',
in
my output files.

The file 'lambda.x' was complied by Intel complier
under linux platform, and the crystal structure is bcc
Te.

Could anyone get me some suggestions ?

Tahnks in advance,

Shihn-lun.

------Here is input----------
6 0.03 0
16
 0.000000  0.000000  0.000000   1.00
 0.166667  0.000000  0.166667  12.00
 0.333333  0.000000  0.333333  12.00
 0.500000  0.000000  0.500000   6.00
 0.166667  0.166667  0.333333  24.00
 0.333333  0.166667  0.500000  48.00
 0.333333  0.333333  0.666667   8.00
 0.000000  0.000000  0.333333   6.00
 0.166667  0.000000  0.500000  24.00
 0.333333  0.000000  0.666667  12.00
 0.166667  0.166667  0.666667  24.00
-0.333333  0.333333  0.333333   8.00
-0.500000  0.500000  0.333333  12.00
 0.000000  0.000000  0.666667   6.00
 0.166667  0.000000  0.833333  12.00
 0.000000  0.000000  1.000000   1.00
elph.G
elph.0.1666667,0.0000000,0.1666667
elph.0.3333333,0.0000000,0.3333333
elph.0.5000000,0.0000000,0.5000000
elph.0.1666667,0.1666667,0.3333333
elph.0.3333333,0.1666667,0.5000000
elph.0.3333333,0.3333333,0.6666667
elph.0.0000000,0.0000000,0.3333333
elph.0.1666667,0.0000000,0.5000000
elph.0.3333333,0.0000000,0.6666667
elph.0.1666667,0.1666667,0.6666667
elph.-0.3333333,0.3333333,0.3333333
elph.-0.5000000,0.5000000,0.3333333
elph.0.0000000,0.0000000,0.6666667
elph.0.1666667,0.0000000,0.8333333
elph.0.0000000,0.0000000,1.0000000
-------------------------------------
---------Output file-----------------
     lambda = 0.852285 ( NaN      )  <log w>= NaN    
K  N(Ef)= 2.848326 at degauss=0.010
     lambda = 0.727524 ( NaN      )  <log w>= NaN    
K  N(Ef)= 2.658497 at degauss=0.020
     lambda = 0.800827 ( NaN      )  <log w>= NaN    
K  N(Ef)= 3.234909 at degauss=0.030
     lambda = 0.849973 ( NaN      )  <log w>= NaN    
K  N(Ef)= 3.529978 at degauss=0.040
     lambda = 0.867693 ( NaN      )  <log w>= NaN    
K  N(Ef)= 3.610360 at degauss=0.050
     lambda = 0.870955 ( NaN      )  <log w>= NaN    
K  N(Ef)= 3.614390 at degauss=0.060
     lambda = 0.868652 ( NaN      )  <log w>= NaN    
K  N(Ef)= 3.600477 at degauss=0.070
     lambda = 0.866303 ( NaN      )  <log w>= NaN    
K  N(Ef)= 3.586110 at degauss=0.080
     lambda = 0.866875 ( NaN      )  <log w>= NaN    
K  N(Ef)= 3.579455 at degauss=0.090
     lambda = 0.871023 ( NaN      )  <log w>= NaN    
K  N(Ef)= 3.584986 at degauss=0.100
--------------------------------------
--------------alpha2F.dat-------------
# E(THz)     0.010     0.020     0.030     0.040    
0.050     0.060     0.070     0.080     0.090    
0.100
  0.0000 NaN       NaN       NaN       NaN       NaN  
    NaN       NaN       NaN       NaN       NaN
  0.0302 NaN       NaN       NaN       NaN       NaN  
    NaN       NaN       NaN       NaN       NaN
  0.0603 NaN       NaN       NaN       NaN       NaN  
    NaN       NaN       NaN       NaN       NaN
  0.0905 NaN       NaN       NaN       NaN       NaN  
    NaN       NaN       NaN       NaN       NaN
  0.1206 NaN       NaN       NaN       NaN       NaN  
    NaN       NaN       NaN       NaN       NaN
  0.1508 NaN       NaN       NaN       NaN       NaN  
    NaN       NaN       NaN       NaN       NaN
..........................................
..........................................
-------------------------------------------


		
__________________________________ 
Do you Yahoo!? 
Yahoo! Small Business - Try our new resources site!
http://smallbusiness.yahoo.com/resources/ 


From eyvaz_isaev at yahoo.com  Wed Apr  6 15:30:47 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Wed, 6 Apr 2005 06:30:47 -0700 (PDT)
Subject: [Pw_forum] Some problems for lambda.x
In-Reply-To: 6667
Message-ID: <20050406133047.81273.qmail@web60306.mail.yahoo.com>

Hi,

It seems, you have negative frequencies for a q-point.
Check your elph-files.

Bests,
Eyvaz.

--- Shihn Lun <lsl0426 at yahoo.com> wrote:
> Hello all,
> 
> I wanted to perform 'lambda.x' to obtain
> electron-phonon
> coupling information. But I got error
> messages,'NaN',
> in
> my output files.
> 
> The file 'lambda.x' was complied by Intel complier
> under linux platform, and the crystal structure is
> bcc
> Te.
> 
> Could anyone get me some suggestions ?
> 
> Tahnks in advance,
> 
> Shihn-lun.
> 
> ------Here is input----------
> 6 0.03 0
> 16
>  0.000000  0.000000  0.000000   1.00
>  0.166667  0.000000  0.166667  12.00
>  0.333333  0.000000  0.333333  12.00
>  0.500000  0.000000  0.500000   6.00
>  0.166667  0.166667  0.333333  24.00
>  0.333333  0.166667  0.500000  48.00
>  0.333333  0.333333  0.666667   8.00
>  0.000000  0.000000  0.333333   6.00
>  0.166667  0.000000  0.500000  24.00
>  0.333333  0.000000  0.666667  12.00
>  0.166667  0.166667  0.666667  24.00
> -0.333333  0.333333  0.333333   8.00
> -0.500000  0.500000  0.333333  12.00
>  0.000000  0.000000  0.666667   6.00
>  0.166667  0.000000  0.833333  12.00
>  0.000000  0.000000  1.000000   1.00
> elph.G
> elph.0.1666667,0.0000000,0.1666667
> elph.0.3333333,0.0000000,0.3333333
> elph.0.5000000,0.0000000,0.5000000
> elph.0.1666667,0.1666667,0.3333333
> elph.0.3333333,0.1666667,0.5000000
> elph.0.3333333,0.3333333,0.6666667
> elph.0.0000000,0.0000000,0.3333333
> elph.0.1666667,0.0000000,0.5000000
> elph.0.3333333,0.0000000,0.6666667
> elph.0.1666667,0.1666667,0.6666667
> elph.-0.3333333,0.3333333,0.3333333
> elph.-0.5000000,0.5000000,0.3333333
> elph.0.0000000,0.0000000,0.6666667
> elph.0.1666667,0.0000000,0.8333333
> elph.0.0000000,0.0000000,1.0000000
> -------------------------------------
> ---------Output file-----------------
>      lambda = 0.852285 ( NaN      )  <log w>= NaN   
> 
> K  N(Ef)= 2.848326 at degauss=0.010
>      lambda = 0.727524 ( NaN      )  <log w>= NaN   
> 
> K  N(Ef)= 2.658497 at degauss=0.020
>      lambda = 0.800827 ( NaN      )  <log w>= NaN   
> 
> K  N(Ef)= 3.234909 at degauss=0.030
>      lambda = 0.849973 ( NaN      )  <log w>= NaN   
> 
> K  N(Ef)= 3.529978 at degauss=0.040
>      lambda = 0.867693 ( NaN      )  <log w>= NaN   
> 
> K  N(Ef)= 3.610360 at degauss=0.050
>      lambda = 0.870955 ( NaN      )  <log w>= NaN   
> 
> K  N(Ef)= 3.614390 at degauss=0.060
>      lambda = 0.868652 ( NaN      )  <log w>= NaN   
> 
> K  N(Ef)= 3.600477 at degauss=0.070
>      lambda = 0.866303 ( NaN      )  <log w>= NaN   
> 
> K  N(Ef)= 3.586110 at degauss=0.080
>      lambda = 0.866875 ( NaN      )  <log w>= NaN   
> 
> K  N(Ef)= 3.579455 at degauss=0.090
>      lambda = 0.871023 ( NaN      )  <log w>= NaN   
> 
> K  N(Ef)= 3.584986 at degauss=0.100
> --------------------------------------
> --------------alpha2F.dat-------------
> # E(THz)     0.010     0.020     0.030     0.040    
> 0.050     0.060     0.070     0.080     0.090    
> 0.100
>   0.0000 NaN       NaN       NaN       NaN       NaN
>  
>     NaN       NaN       NaN       NaN       NaN
>   0.0302 NaN       NaN       NaN       NaN       NaN
>  
>     NaN       NaN       NaN       NaN       NaN
>   0.0603 NaN       NaN       NaN       NaN       NaN
>  
>     NaN       NaN       NaN       NaN       NaN
>   0.0905 NaN       NaN       NaN       NaN       NaN
>  
>     NaN       NaN       NaN       NaN       NaN
>   0.1206 NaN       NaN       NaN       NaN       NaN
>  
>     NaN       NaN       NaN       NaN       NaN
>   0.1508 NaN       NaN       NaN       NaN       NaN
>  
>     NaN       NaN       NaN       NaN       NaN
> ..........................................
> ..........................................
> -------------------------------------------
> 
> 
> 		
> __________________________________ 
> Do you Yahoo!? 
> Yahoo! Small Business - Try our new resources site!
> http://smallbusiness.yahoo.com/resources/ 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


		
__________________________________ 
Do you Yahoo!? 
Yahoo! Personals - Better first dates. More second dates. 
http://personals.yahoo.com



From swblelia at sw.ehu.es  Wed Apr  6 15:45:36 2005
From: swblelia at sw.ehu.es (Aritz Leonardo)
Date: Wed, 06 Apr 2005 15:45:36 +0200
Subject: [Pw_forum] Honeycomb structure
Message-ID: <4253E800.7010902@sw.ehu.es>

Hello:

I am going nuts trying to define a honeycomb structure in pwscf.

Can anybody help me??

thanks


From g.ballabio at cineca.it  Wed Apr  6 15:54:10 2005
From: g.ballabio at cineca.it (Gerardo Ballabio)
Date: Wed,  6 Apr 2005 15:54:10 +0200 (MEST)
Subject: [Pw_forum] Honeycomb structure
In-Reply-To: <4253E800.7010902@sw.ehu.es> (from swblelia@sw.ehu.es on Wed
	Apr  6 15:45:36 2005)
References: <4253E800.7010902@sw.ehu.es>
Message-ID: <1112795649l.17083l.0l@nb-ballabio.cineca.it>

On 04/06/05 15:45:36, Aritz Leonardo wrote:
> I am going nuts trying to define a honeycomb structure in pwscf.
> 
> Can anybody help me??

Honeycomb structure has a hexagonal cell (ibrav=4) with two atoms in  
it at Cartesian coordinates (alat units):
(0, sqrt(3)/6), (1/2, sqrt(3)/2).

Gerardo



From g.ballabio at cineca.it  Wed Apr  6 16:02:58 2005
From: g.ballabio at cineca.it (Gerardo Ballabio)
Date: Wed,  6 Apr 2005 16:02:58 +0200 (MEST)
Subject: [Pw_forum] Honeycomb structure
In-Reply-To: <1112795649l.17083l.0l@nb-ballabio.cineca.it> (from
	g.ballabio@cineca.it on Wed Apr  6 15:54:10 2005)
References: <4253E800.7010902@sw.ehu.es>
	<1112795649l.17083l.0l@nb-ballabio.cineca.it>
Message-ID: <1112796177l.17083l.2l@nb-ballabio.cineca.it>

On 04/06/05 15:54:10, Gerardo Ballabio wrote:
> (0, sqrt(3)/6), (1/2, sqrt(3)/2).

Sorry, I meant (0, sqrt(3)/6), (1/2, sqrt(3)/3).

Gerardo



From proffess at yandex.ru  Wed Apr  6 16:13:56 2005
From: proffess at yandex.ru (Sergey Lisenkov)
Date: Wed, 6 Apr 2005 18:13:56 +0400 (MSD)
Subject: [Pw_forum] Efficient parallelization
In-Reply-To: <Pine.LNX.4.44.0504061355140.1757-100000@yello.theochem.ruhr-uni-bochum.de>
References: <Pine.LNX.4.44.0504061355140.1757-100000@yello.theochem.ruhr-uni-bochum.de>
Message-ID: <4253EEA4.000001.25199@camay.yandex.ru>

Dear Axel,

 Thank you very much for your response. I run the code with/without k-point parallelization and did not see any differences. My SMP machine is HP SuperDome, may be it has some features.

  Sergey


From swblelia at sw.ehu.es  Wed Apr  6 16:25:23 2005
From: swblelia at sw.ehu.es (Aritz Leonardo)
Date: Wed, 06 Apr 2005 16:25:23 +0200
Subject: [Pw_forum] Honeycomb structure
In-Reply-To: <1112796177l.17083l.2l@nb-ballabio.cineca.it>
References: <4253E800.7010902@sw.ehu.es><1112795649l.17083l.0l@nb-ballabio.c	ineca.it> <1112796177l.17083l.2l@nb-ballabio.cineca.it>
Message-ID: <4253F153.9050104@sw.ehu.es>

Hello Gerardo:

Thanks a lot for the reply!

I wrote those coordinates from the beginning and before calculating 
anything I tried to visualize the structure with xcrysden. By some 
reason which I don't understand atoms do not appear in the same z plane .

Thanks again

Gerardo Ballabio wrote:

> On 04/06/05 15:54:10, Gerardo Ballabio wrote:
>
>> (0, sqrt(3)/6), (1/2, sqrt(3)/2).
>
>
> Sorry, I meant (0, sqrt(3)/6), (1/2, sqrt(3)/3).
>
> Gerardo
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>



From g.ballabio at cineca.it  Wed Apr  6 16:32:00 2005
From: g.ballabio at cineca.it (Gerardo Ballabio)
Date: Wed,  6 Apr 2005 16:32:00 +0200 (MEST)
Subject: [Pw_forum] Honeycomb structure
In-Reply-To: <4253F153.9050104@sw.ehu.es> (from swblelia@sw.ehu.es on Wed
	Apr  6 16:25:23 2005)
References: <4253E800.7010902@sw.ehu.es>
	<1112795649l.17083l.0l@nb-ballabio.c> <4253F153.9050104@sw.ehu.es>
Message-ID: <1112797919l.18590l.0l@nb-ballabio.cineca.it>

On 04/06/05 16:25:23, Aritz Leonardo wrote:
> I wrote those coordinates from the beginning and before calculating  
> anything I tried to visualize the structure with xcrysden. By some  
> reason which I don't understand atoms do not appear in the same z  
> plane .

You did write also the z coordinate in your input file, didn't you?
The positions section should be like this:

ATOMIC_POSITIONS alat
   C  0.0  0.2886751346  0.0
   C  0.5  0.5773502692  0.0

Gerardo



From swblelia at sw.ehu.es  Wed Apr  6 16:42:17 2005
From: swblelia at sw.ehu.es (Aritz Leonardo)
Date: Wed, 06 Apr 2005 16:42:17 +0200
Subject: [Pw_forum] Honeycomb structure
In-Reply-To: <1112797919l.18590l.0l@nb-ballabio.cineca.it>
References: <4253E800.7010902@sw.ehu.es><1112795649l.17083l.0l@nb-ballabio.c	> <4253F153.9050104@sw.ehu.es> <1112797919l.18590l.0l@nb-ballabio.cineca.it>
Message-ID: <4253F549.3060007@sw.ehu.es>

Hello again!

Yes, I wrote the coordinates like you say. Down,there is a simple input 
wich I am trying to visualize.
If you have xcrysden, please type: xcrysden --pwi name_of_file


    &control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='C'
    pseudo_dir = '/scratch/aritz/pseudo/',
    outdir='/scratch/aritz/tmp/'
    tprnfor = .true.
    tstress = .true.
    /
    &system
    ibrav= 4,celldm(1)=4.69, celldm(3)=6.0,nat=2,ntyp= 1,
    ecutwfc =22, occupations='smearing',smearing='methfessel-paxton',
    degauss=0.025
    /
    &electrons
    conv_thr = 1.0d-8
    mixing_beta= 0.7
    /
    ATOMIC_SPECIES
    C 12.305 C.pz-bhs.UPF
    ATOMIC_POSITIONS
    C 0.00 0.288675 0.0000
    C 0.50 0.577350 0.0000
    K_POINTS {automatic}
    16 16 1 0 0 0

THANKS!!

Gerardo Ballabio wrote:

> On 04/06/05 16:25:23, Aritz Leonardo wrote:
>
>> I wrote those coordinates from the beginning and before calculating 
>> anything I tried to visualize the structure with xcrysden. By some 
>> reason which I don't understand atoms do not appear in the same z 
>> plane .
>
>
> You did write also the z coordinate in your input file, didn't you?
> The positions section should be like this:
>
> ATOMIC_POSITIONS alat
> C 0.0 0.2886751346 0.0
> C 0.5 0.5773502692 0.0
>
> Gerardo
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>

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From aaron at chips.ncsu.edu  Wed Apr  6 15:40:33 2005
From: aaron at chips.ncsu.edu (aaron at chips.ncsu.edu)
Date: Wed, 6 Apr 2005 09:40:33 -0400 (EDT)
Subject: [Pw_forum] Honeycomb structure
In-Reply-To: <4253E800.7010902@sw.ehu.es>
Message-ID: <Pine.LNX.4.44.0504060938160.16887-100000@chips.ncsu.edu>

Hi,

For some nice background material try:

http://solidstate.physics.sunysb.edu/book/prob/node3.html



On Wed, 6 Apr 2005, Aritz Leonardo wrote:

> Hello:
> 
> I am going nuts trying to define a honeycomb structure in pwscf.
> 
> Can anybody help me??
> 
> thanks
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 



From g.ballabio at cineca.it  Wed Apr  6 17:14:00 2005
From: g.ballabio at cineca.it (Gerardo Ballabio)
Date: Wed,  6 Apr 2005 17:14:00 +0200 (MEST)
Subject: [Pw_forum] Honeycomb structure
In-Reply-To: <4253F549.3060007@sw.ehu.es> (from swblelia@sw.ehu.es on Wed
	Apr  6 16:42:17 2005)
References: <4253E800.7010902@sw.ehu.es>
	<1112795649l.17083l.0l@nb-ballabio.c> <4253F153.9050104@sw.ehu.es>
	<1112797919l.18590l.0l@nb-ballabio.cineca.it> <4253F549.3060007@sw.ehu.es>
Message-ID: <1112800438l.21474l.0l@nb-ballabio.cineca.it>

On 04/06/05 16:42:17, Aritz Leonardo wrote:
> Yes, I wrote the coordinates like you say. Down,there is a simple  
> input wich I am trying to visualize.
> If you have xcrysden, please type: xcrysden --pwi name_of_file

I believe your input file is correct, and the error is in xcrysden.
Indeed, if I load your input file with xcrysden, it puts atoms in the
wrong positions, as it happens to you. But then I've run your example
file through pw.x and loaded the _output_ with pwscf. That displays
the correct structure.

Tone, could you have a look at this?

Gerardo

>    &control
>    calculation='scf'
>    restart_mode='from_scratch',
>    prefix='C'
>    pseudo_dir = '/scratch/aritz/pseudo/',
>    outdir='/scratch/aritz/tmp/'
>    tprnfor = .true.
>    tstress = .true.
>    /
>    &system
>    ibrav= 4,celldm(1)=4.69, celldm(3)=6.0,nat=2,ntyp= 1,
>    ecutwfc =22, occupations='smearing',smearing='methfessel-paxton',
>    degauss=0.025
>    /
>    &electrons
>    conv_thr = 1.0d-8
>    mixing_beta= 0.7
>    /
>    ATOMIC_SPECIES
>    C 12.305 C.pz-bhs.UPF
>    ATOMIC_POSITIONS
>    C 0.00 0.288675 0.0000
>    C 0.50 0.577350 0.0000
>    K_POINTS {automatic}
>    16 16 1 0 0 0



From swblelia at sw.ehu.es  Wed Apr  6 18:41:08 2005
From: swblelia at sw.ehu.es (Aritz Leonardo)
Date: Wed, 06 Apr 2005 18:41:08 +0200
Subject: [Pw_forum] Honeycomb structure
Message-ID: <42541124.7020409@sw.ehu.es>

Hello again Gerardo:

I have ran my own input with pw.x and when I try to visualize the output 
by typing: "xcrysden --pwo output" I get an error message in all the 
displays of the coordinates. It comes from the script pwo2xsf.sh .

    child process exited abnormally

    ************************************************************************
    ERROR: OPTIMIZED coordinates does not exists

    ************************************************************************



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From proffess at yandex.ru  Wed Apr  6 19:30:08 2005
From: proffess at yandex.ru (Sergey Lisenkov)
Date: Wed, 6 Apr 2005 21:30:08 +0400 (MSD)
Subject: [Pw_forum] Convergence threshold
Message-ID: <42541CA0.000002.15388@ariel.yandex.ru>

Dear PWscf authors and users,

I am wondering about one thing. I put the next criteria in my input file:

conv_thr =  1.0d-8

Sometimes the code finish the scf loop after reaching of this criteria, but sometimes it goes next:

total cpu time spent up to now is   5982.74 secs

     total energy              =  -304.04820402 ryd
     estimated scf accuracy    <        5.4E-09 ryd

     iteration #  7     ecut=    38.00 ryd     beta=0.30
     Davidson diagonalization (with overlap)
     ethr =  6.69E-12,  avg # of iterations =  2.3

     total cpu time spent up to now is   6031.30 secs

     End of self-consistent calculation

....
!    total energy              =  -304.04820402 ryd
     estimated scf accuracy    <        5.6E-10 ryd

Is it normal? 

 Best ,
   Sergey


From sbraccia at sissa.it  Wed Apr  6 23:56:44 2005
From: sbraccia at sissa.it (Carlo Sbraccia)
Date: Wed, 6 Apr 2005 23:56:44 +0200 (CEST)
Subject: [Pw_forum] Convergence threshold
In-Reply-To: <42541CA0.000002.15388@ariel.yandex.ru>
References: <42541CA0.000002.15388@ariel.yandex.ru>
Message-ID: <Pine.LNX.4.61.0504062354310.4901@shannon-01.sissa.it>

Dear Sergey,

do the dots mean that the code performs other iterations after the message 
"End of self-consistent calculation" ??? Can you post the complete output 
file and the details of your input ?

carlo

On Wed, 6 Apr 2005, Sergey Lisenkov wrote:

> Dear PWscf authors and users,
>
> I am wondering about one thing. I put the next criteria in my input file:
>
> conv_thr =  1.0d-8
>
> Sometimes the code finish the scf loop after reaching of this criteria, but sometimes it goes next:
>
> total cpu time spent up to now is   5982.74 secs
>
>     total energy              =  -304.04820402 ryd
>     estimated scf accuracy    <        5.4E-09 ryd
>
>     iteration #  7     ecut=    38.00 ryd     beta=0.30
>     Davidson diagonalization (with overlap)
>     ethr =  6.69E-12,  avg # of iterations =  2.3
>
>     total cpu time spent up to now is   6031.30 secs
>
>     End of self-consistent calculation
>
> ....
> !    total energy              =  -304.04820402 ryd
>     estimated scf accuracy    <        5.6E-10 ryd
>
> Is it normal?
>
> Best ,
>   Sergey
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


From lsl0426 at yahoo.com  Thu Apr  7 07:24:28 2005
From: lsl0426 at yahoo.com (Shihn Lun)
Date: Wed, 6 Apr 2005 22:24:28 -0700 (PDT)
Subject: [Pw_forum] Some problems for lambda.x
In-Reply-To: <20050406133047.81273.qmail@web60306.mail.yahoo.com>
Message-ID: <20050407052428.18642.qmail@web31111.mail.mud.yahoo.com>

Hi Eyvaz,

Thanks for your help, I have not obtain the error
message 'NaN', but the file 'alpha2F.dat'look not
good.

What parameter should I heed ? the weight ?

----------Here is my input of lambda.x---------
6 0.03 0
16
 0.000000  0.000000  0.000000   1.00
 0.166667  0.000000  0.166667  12.00
 0.333333  0.000000  0.333333  12.00
 0.500000  0.000000  0.500000   6.00
 0.166667  0.166667  0.333333  24.00
 0.333333  0.166667  0.500000  48.00
 0.333333  0.333333  0.666667   8.00
 0.000000  0.000000  0.333333   6.00
 0.166667  0.000000  0.500000  24.00
 0.333333  0.000000  0.666667  12.00
 0.166667  0.166667  0.666667  24.00
-0.333333  0.333333  0.333333   8.00
-0.500000  0.500000  0.333333  12.00
 0.000000  0.000000  0.666667   6.00
 0.166667  0.000000  0.833333  12.00
 0.000000  0.000000  1.000000   1.00
elph.G
elph.0.1666667,0.0000000,0.1666667
elph.0.3333333,0.0000000,0.3333333
elph.0.5000000,0.0000000,0.5000000
elph.0.1666667,0.1666667,0.3333333
elph.0.3333333,0.1666667,0.5000000
elph.0.3333333,0.3333333,0.6666667
elph.0.0000000,0.0000000,0.3333333
elph.0.1666667,0.0000000,0.5000000
elph.0.3333333,0.0000000,0.6666667
elph.0.1666667,0.1666667,0.6666667
elph.-0.3333333,0.3333333,0.3333333
elph.-0.5000000,0.5000000,0.3333333
elph.0.0000000,0.0000000,0.6666667
elph.0.1666667,0.0000000,0.8333333
elph.0.0000000,0.0000000,1.0000000
--------------------------------------------
---------Here is alphaF.dat-----------------
# E(THz)     0.010     0.020     0.030     0.040    
0.050     0.060     0.070     0.080     0.090    
0.100
  0.0000   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.0302   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.0603   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.0905   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.1206   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.1508   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.1809   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.2111   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.2412   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.2714   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.3015   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.3317   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.3618   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.3920   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.4221   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.4523   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.4824   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.5126   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.5427   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.5729   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.6030   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.6332   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.6633   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.6935   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.7236   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.7538   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.7839   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.8141   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.8442   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.8744   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  0.9045   0.00004   0.00003   0.00003   0.00004  
0.00004   0.00004   0.00004   0.00004   0.00004  
0.00004
  0.9347   0.00702   0.00528   0.00575   0.00690  
0.00747   0.00758   0.00747   0.00734   0.00725  
0.00722
  0.9648   0.17616   0.13235   0.14428   0.17312  
0.18734   0.19012   0.18746   0.18397   0.18178  
0.18116
  0.9950   0.58600   0.44027   0.47997   0.57589  
0.62319   0.63243   0.62360   0.61199   0.60470  
0.60265
  1.0251   0.25856   0.19426   0.21177   0.25409  
0.27496   0.27904   0.27515   0.27002   0.26681  
0.26590
  1.0553   0.01513   0.01137   0.01239   0.01487  
0.01609   0.01633   0.01610   0.01580   0.01561  
0.01556
  1.0854   0.00012   0.00009   0.00010   0.00012  
0.00012   0.00013   0.00012   0.00012   0.00012  
0.00012
  1.1156   0.00001   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  1.1457   0.00144   0.00062   0.00086   0.00110  
0.00119   0.00119   0.00115   0.00112   0.00111  
0.00113
  1.1759   0.05255   0.02269   0.03122   0.04013  
0.04325   0.04321   0.04198   0.04087   0.04062  
0.04133
  1.2060   0.25405   0.10968   0.15092   0.19402  
0.20906   0.20888   0.20292   0.19759   0.19637  
0.19978
  1.2362   0.16289   0.07033   0.09677   0.12440  
0.13405   0.13393   0.13011   0.12669   0.12591  
0.12810
  1.2663   0.01385   0.00598   0.00823   0.01058  
0.01140   0.01139   0.01107   0.01077   0.01071  
0.01089
  1.2965   0.00016   0.00007   0.00009   0.00012  
0.00013   0.00013   0.00012   0.00012   0.00012  
0.00012
  1.3266   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  1.3568   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  1.3869   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  1.4171   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  1.4472   0.00024   0.00120   0.00152   0.00145  
0.00145   0.00151   0.00154   0.00155   0.00155  
0.00155
  1.4774   0.01184   0.05942   0.07528   0.07182  
0.07199   0.07470   0.07650   0.07691   0.07671  
0.07661
  1.5075   0.07780   0.39043   0.49463   0.47189  
0.47298   0.49078   0.50261   0.50528   0.50397  
0.50335
  1.5377   0.06779   0.34023   0.43103   0.41122  
0.41217   0.42768   0.43799   0.44031   0.43918  
0.43863
  1.5678   0.00784   0.03932   0.04982   0.04753  
0.04764   0.04943   0.05062   0.05089   0.05076  
0.05070
  1.5980   0.00012   0.00060   0.00076   0.00073  
0.00073   0.00076   0.00078   0.00078   0.00078  
0.00078
  1.6281   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  1.6583   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  1.6884   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  1.7186   0.00000   0.00000   0.00002   0.00003  
0.00003   0.00004   0.00004   0.00004   0.00004  
0.00004
  1.7487   0.00118   0.00069   0.00341   0.00504  
0.00590   0.00631   0.00650   0.00662   0.00673  
0.00688
  1.7789   0.04957   0.03366   0.10463   0.14503  
0.16487   0.17421   0.17859   0.18109   0.18337  
0.18634
  1.8090   0.27604   0.19899   0.49041   0.64779  
0.71928   0.75242   0.76795   0.77610   0.78274  
0.79148
  1.8392   0.20379   0.15059   0.33273   0.42744  
0.46783   0.48628   0.49493   0.49911   0.50208  
0.50606
  1.8693   0.01995   0.01490   0.03134   0.03970  
0.04314   0.04469   0.04542   0.04575   0.04596  
0.04624
  1.8995   0.00028   0.00022   0.00048   0.00060  
0.00065   0.00066   0.00067   0.00068   0.00068  
0.00069
  1.9296   0.00272   0.00351   0.01181   0.01491  
0.01570   0.01578   0.01581   0.01598   0.01630  
0.01670
  1.9598   0.05633   0.07286   0.24500   0.30922  
0.32560   0.32722   0.32787   0.33147   0.33809  
0.34647
  1.9899   0.15498   0.20060   0.67454   0.85147  
0.89661   0.90108   0.90287   0.91276   0.93093  
0.95397
  2.0201   0.05700   0.07687   0.25784   0.32777  
0.34622   0.34852   0.34921   0.35212   0.35794  
0.36621
  2.0503   0.00413   0.01496   0.04829   0.06810  
0.07504   0.07721   0.07732   0.07534   0.07313  
0.07312
  2.0804   0.00058   0.00466   0.01484   0.02164  
0.02414   0.02498   0.02502   0.02414   0.02312  
0.02295
  2.1106   0.00003   0.00025   0.00079   0.00116  
0.00129   0.00134   0.00134   0.00129   0.00124  
0.00123
  2.1407   0.00000   0.00000   0.00001   0.00001  
0.00001   0.00001   0.00001   0.00001   0.00001  
0.00001
  2.1709   0.00050   0.00030   0.00044   0.00050  
0.00053   0.00054   0.00054   0.00054   0.00054  
0.00055
  2.2010   0.03390   0.02014   0.02988   0.03425  
0.03581   0.03642   0.03669   0.03685   0.03699  
0.03719
  2.2312   0.30739   0.18316   0.27095   0.31042  
0.32460   0.33010   0.33253   0.33390   0.33520  
0.33694
  2.2613   0.47194   0.31829   0.42175   0.47274  
0.49301   0.50049   0.50198   0.50145   0.50137  
0.50294
  2.2915   0.99282   0.92411   0.92668   0.96802  
1.00026   1.00950   0.99722   0.97796   0.96364  
0.95927
  2.3216   1.09350   1.04027   1.02413   1.06385  
1.09845   1.10805   1.09316   1.07036   1.05333  
1.04785
  2.3518   0.16933   0.16114   0.15858   0.16471  
0.17006   0.17155   0.16924   0.16570   0.16306  
0.16221
  2.3819   0.01469   0.00967   0.00829   0.00786  
0.00781   0.00783   0.00782   0.00780   0.00780  
0.00782
  2.4121   0.46725   0.26491   0.20962   0.18635  
0.17980   0.17946   0.18105   0.18318   0.18530  
0.18707
  2.4422   2.58323   1.46452   1.15886   1.03019  
0.99401   0.99213   1.00093   1.01270   1.02440  
1.03422
  2.4724   1.89427   1.07392   0.84979   0.75544  
0.72890   0.72753   0.73398   0.74260   0.75119  
0.75839
  2.5025   0.18424   0.10445   0.08266   0.07348  
0.07090   0.07077   0.07139   0.07223   0.07307  
0.07377
  2.5327   0.00223   0.00155   0.00214   0.00237  
0.00238   0.00229   0.00220   0.00216   0.00218  
0.00224
  2.5628  -0.00445   0.00638   0.03297   0.04387  
0.04531   0.04260   0.03950   0.03792   0.03812  
0.03964
  2.5930  -0.01811   0.02617   0.13486   0.17944  
0.18532   0.17423   0.16158   0.15511   0.15592  
0.16214
  2.6231   0.00508   0.03056   0.08921   0.11277  
0.11578   0.10970   0.10277   0.09922   0.09967  
0.10311
  2.6533   0.35767   0.39463   0.39197   0.37880  
0.37483   0.37274   0.37075   0.36951   0.36974  
0.37154
  2.6834   1.14377   1.25558   1.23518   1.18804  
1.17447   1.16892   1.16399   1.16071   1.16129  
1.16618
  2.7136   0.60822   0.64943   0.68409   0.67141  
0.65954   0.64926   0.64172   0.63700   0.63513  
0.63587
  2.7437   0.52515   0.50431   0.67514   0.70255  
0.67788   0.64634   0.62461   0.61131   0.60297  
0.59782
  2.7739   0.25808   0.24595   0.33463   0.34938  
0.33678   0.32051   0.30933   0.30248   0.29816  
0.29543
  2.8040   0.01794   0.01707   0.02317   0.02419  
0.02333   0.02221   0.02144   0.02097   0.02067  
0.02048
  2.8342   0.02267   0.01866   0.02073   0.02137  
0.02128   0.02107   0.02091   0.02079   0.02073  
0.02071
  2.8643   0.28048   0.23063   0.25572   0.26362  
0.26251   0.26013   0.25812   0.25673   0.25597  
0.25583
  2.8945   0.46464   0.38225   0.42363   0.43660  
0.43470   0.43073   0.42739   0.42507   0.42382  
0.42360
  2.9246   0.16712   0.15344   0.15699   0.15570  
0.15174   0.14871   0.14677   0.14570   0.14537  
0.14560
  2.9548   0.55256   0.66191   0.62655   0.60331  
0.58090   0.56645   0.55824   0.55479   0.55517  
0.55777
  2.9849   0.64019   0.93986   0.92408   0.92387  
0.91519   0.90732   0.90241   0.90146   0.90398  
0.90768
  3.0151   0.10777   0.20932   0.21431   0.22231  
0.22603   0.22736   0.22791   0.22866   0.22970  
0.23052
  3.0452   0.00277   0.00725   0.00768   0.00818  
0.00846   0.00859   0.00865   0.00870   0.00875  
0.00878
  3.0754   0.00289   0.00761   0.01180   0.01309  
0.01309   0.01269   0.01229   0.01202   0.01188  
0.01184
  3.1055   0.06856   0.18029   0.27998   0.31058  
0.31049   0.30087   0.29125   0.28488   0.28164  
0.28060
  3.1357   0.21641   0.56906   0.88368   0.98029  
0.98000   0.94962   0.91928   0.89916   0.88894  
0.88567
  3.1658   0.09059   0.23823   0.36994   0.41038  
0.41026   0.39754   0.38484   0.37642   0.37214  
0.37077
  3.1960   0.00503   0.01323   0.02054   0.02279  
0.02278   0.02207   0.02137   0.02090   0.02066  
0.02059
  3.2261   0.00004   0.00010   0.00015   0.00017  
0.00017   0.00016   0.00016   0.00016   0.00015  
0.00015
  3.2563   0.00035   0.00089   0.00078   0.00071  
0.00064   0.00059   0.00055   0.00054   0.00055  
0.00056
  3.2864   0.04440   0.05670   0.05158   0.04910  
0.04610   0.04370   0.04231   0.04192   0.04228  
0.04308
  3.3166   0.66088   0.55436   0.52268   0.52061  
0.50560   0.49345   0.48738   0.48690   0.49052  
0.49663
  3.3467   1.50303   1.02602   0.98560   1.01179  
1.01053   1.00880   1.00943   1.01199   1.01668  
1.02348
  3.3769   2.07760   1.57256   1.46951   1.50072  
1.53000   1.55123   1.55809   1.55537   1.55116  
1.55144
  3.4070   1.50547   1.18174   1.09712   1.11665  
1.14045   1.15774   1.16261   1.15936   1.15484  
1.15409
  3.4372   0.16667   0.13107   0.12165   0.12379  
0.12644   0.12836   0.12889   0.12853   0.12802  
0.12793
  3.4673   0.00246   0.00194   0.00180   0.00183  
0.00187   0.00190   0.00190   0.00190   0.00189  
0.00189
  3.4975   0.00001   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  3.5276   0.00049   0.00015   0.00016   0.00020  
0.00022   0.00022   0.00022   0.00022   0.00022  
0.00022
  3.5578   0.04527   0.01341   0.01425   0.01855  
0.02033   0.02049   0.02016   0.01991   0.01990  
0.02009
  3.5879   0.55024   0.16295   0.17320   0.22542  
0.24705   0.24907   0.24499   0.24201   0.24189  
0.24417
  3.6181   0.88702   0.26269   0.27922   0.36340  
0.39826   0.40152   0.39494   0.39014   0.38995  
0.39362
  3.6482   0.18967   0.05617   0.05971   0.07771  
0.08516   0.08586   0.08445   0.08343   0.08338  
0.08417
  3.6784   0.00850   0.00429   0.00425   0.00482  
0.00502   0.00502   0.00499   0.00498   0.00500  
0.00504
  3.7085   0.17610   0.15210   0.14427   0.14783  
0.14739   0.14632   0.14652   0.14757   0.14888  
0.15002
  3.7387   1.31950   1.13978   1.08105   1.10775  
1.10441   1.09643   1.09789   1.10575   1.11555  
1.12415
  3.7688   1.31830   1.13604   1.07707   1.10361  
1.10034   1.09246   1.09395   1.10178   1.11154  
1.12012
  3.7990   0.40736   0.25925   0.23137   0.23470  
0.23593   0.23670   0.23809   0.23988   0.24193  
0.24402
  3.8291   1.12697   0.54769   0.45665   0.45876  
0.46908   0.47941   0.48616   0.49030   0.49396  
0.49818
  3.8593   1.25163   0.76791   0.71849   0.74579  
0.77774   0.80368   0.81991   0.82813   0.83156  
0.83266
  3.8894   0.76367   0.66168   0.70214   0.75093  
0.79564   0.83080   0.85140   0.85993   0.86164  
0.86071
  3.9196   0.09117   0.21230   0.28683   0.32533  
0.35381   0.37829   0.39408   0.40219   0.40670  
0.41063
  3.9497  -0.00168   0.02535   0.04330   0.05217  
0.05813   0.06361   0.06779   0.07060   0.07262  
0.07430
  3.9799  -0.00009   0.00061   0.00121   0.00152  
0.00172   0.00191   0.00207   0.00219   0.00228  
0.00235
  4.0101   0.00000   0.00000   0.00000   0.00001  
0.00001   0.00001   0.00001   0.00001   0.00001  
0.00001
  4.0402   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  4.0704   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  4.1005   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  4.1307   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  4.1608   0.00024   0.00039   0.00058   0.00075  
0.00086   0.00093   0.00099   0.00103   0.00105  
0.00108
  4.1910   0.01226   0.01982   0.02927   0.03796  
0.04353   0.04727   0.05003   0.05204   0.05356  
0.05485
  4.2211   0.08253   0.13344   0.19713   0.25563  
0.29318   0.31832   0.33693   0.35048   0.36067  
0.36938
  4.2513   0.07372   0.11919   0.17608   0.22833  
0.26187   0.28433   0.30095   0.31305   0.32215  
0.32994
  4.2814   0.00873   0.01412   0.02086   0.02705  
0.03102   0.03369   0.03565   0.03709   0.03817  
0.03909
  4.3116   0.00014   0.00022   0.00033   0.00043  
0.00049   0.00053   0.00056   0.00058   0.00060  
0.00061
  4.3417   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  4.3719   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  4.4020   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  4.4322   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  4.4623   0.00011   0.00017   0.00022   0.00026  
0.00027   0.00027   0.00026   0.00025   0.00025  
0.00025
  4.4925   0.01246   0.01860   0.02467   0.02936  
0.03081   0.03049   0.02957   0.02868   0.02802  
0.02762
  4.5226   0.18625   0.27794   0.36851   0.43867  
0.46035   0.45545   0.44185   0.42845   0.41864  
0.41265
  4.5528   0.37906   0.55845   0.73768   0.87739  
0.92070   0.91122   0.88455   0.85828   0.83907  
0.82738
  4.5829   0.35475   0.34416   0.38565   0.44018  
0.46013   0.46372   0.46379   0.46381   0.46452  
0.46586
  4.6131   0.87419   0.67877   0.66126   0.72333  
0.75300   0.77366   0.79756   0.82095   0.84044  
0.85538
  4.6432   0.39016   0.30187   0.29330   0.32054  
0.33366   0.34296   0.35377   0.36436   0.37317  
0.37991
  4.6734   0.02334   0.01938   0.01900   0.02053  
0.02124   0.02176   0.02238   0.02300   0.02351  
0.02391
  4.7035   0.00906   0.08071   0.08812   0.08299  
0.07928   0.07724   0.07603   0.07535   0.07495  
0.07471
  4.7337   0.06565   0.59576   0.65055   0.61258  
0.58508   0.56996   0.56101   0.55589   0.55290  
0.55109
  4.7638   0.06439   0.58430   0.63803   0.60079  
0.57382   0.55900   0.55021   0.54520   0.54226  
0.54048
  4.7940   0.00838   0.07601   0.08300   0.07815  
0.07464   0.07272   0.07157   0.07092   0.07054  
0.07031
  4.8241   0.00014   0.00131   0.00143   0.00135  
0.00129   0.00125   0.00123   0.00122   0.00122  
0.00121
  4.8543   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  4.8844   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  4.9146   0.00052   0.00082   0.00111   0.00127  
0.00138   0.00146   0.00152   0.00157   0.00160  
0.00162
  4.9447   0.02517   0.03926   0.05245   0.06012  
0.06518   0.06879   0.07151   0.07353   0.07499  
0.07607
  4.9749   0.22107   0.33106   0.40536   0.45111  
0.48284   0.50549   0.52283   0.53596   0.54582  
0.55333
  5.0050   0.61179   0.85610   0.87916   0.91118  
0.94298   0.96624   0.98518   1.00159   1.01569  
1.02777
  5.0352   0.43083   0.58817   0.55967   0.55905  
0.56771   0.57443   0.58066   0.58732   0.59403  
0.60040
  5.0653   0.04706   0.06395   0.06013   0.05968  
0.06038   0.06094   0.06149   0.06213   0.06281  
0.06347
  5.0955   0.01095   0.01131   0.01496   0.01529  
0.01432   0.01347   0.01308   0.01303   0.01319  
0.01346
  5.1256   0.16408   0.15237   0.19394   0.19811  
0.18574   0.17485   0.16985   0.16928   0.17142  
0.17494
  5.1558   0.91724   0.69372   0.72679   0.73847  
0.70798   0.67995   0.66815   0.66909   0.67760  
0.68995
  5.1859   1.68305   1.12543   1.14111   1.18679  
1.16999   1.14709   1.14045   1.14863   1.16530  
1.18549
  5.2161   0.80905   0.43244   0.61206   0.70295  
0.72818   0.73515   0.74288   0.75537   0.77032  
0.78461
  5.2462   0.14373   0.05906   0.12182   0.14992  
0.15992   0.16406   0.16722   0.17089   0.17476  
0.17813
  5.2764   0.00548   0.00210   0.00476   0.00593  
0.00635   0.00654   0.00667   0.00682   0.00698  
0.00712
  5.3065   0.00003   0.00001   0.00003   0.00003  
0.00004   0.00004   0.00004   0.00004   0.00004  
0.00004
  5.3367   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  5.3668   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  5.3970   0.00000   0.00004   0.00011   0.00014  
0.00014   0.00014   0.00013   0.00013   0.00012  
0.00011
  5.4271  -0.00021   0.00508   0.01228   0.01543  
0.01616   0.01583   0.01514   0.01436   0.01359  
0.01286
  5.4573  -0.00309   0.07651   0.18485   0.23231  
0.24335   0.23836   0.22794   0.21617   0.20460  
0.19368
  5.4874  -0.00617   0.15278   0.36911   0.46389  
0.48594   0.47596   0.45516   0.43167   0.40855  
0.38675
  5.5176  -0.00061   0.04132   0.09847   0.12351  
0.12933   0.12667   0.12115   0.11493   0.10881  
0.10304
  5.5477   0.10334   0.08818   0.07558   0.06998  
0.06764   0.06622   0.06516   0.06458   0.06449  
0.06474
  5.5779   1.38611   1.16295   0.96715   0.88031  
0.84618   0.82837   0.81678   0.81194   0.81354  
0.81967
  5.6080   2.46449   2.06770   1.71955   1.56514  
1.50446   1.47279   1.45219   1.44358   1.44643  
1.45733
  5.6382   0.58119   0.48762   0.40551   0.36910  
0.35479   0.34732   0.34246   0.34043   0.34110  
0.34367
  5.6683   0.01818   0.01525   0.01268   0.01154  
0.01110   0.01086   0.01071   0.01065   0.01067  
0.01075
  5.6985   0.00039   0.00019   0.00015   0.00014  
0.00013   0.00013   0.00013   0.00013   0.00013  
0.00013
  5.7286   0.03647   0.01422   0.01119   0.01067  
0.01025   0.00998   0.00982   0.00970   0.00963  
0.00960
  5.7588   0.55868   0.21785   0.17136   0.16338  
0.15699   0.15293   0.15038   0.14859   0.14749  
0.14705
  5.7889   1.13507   0.44260   0.34815   0.33194  
0.31895   0.31071   0.30553   0.30190   0.29966  
0.29877
  5.8191   0.30587   0.11927   0.09382   0.08945  
0.08595   0.08373   0.08233   0.08135   0.08075  
0.08051
  5.8492   0.01093   0.00426   0.00335   0.00320  
0.00307   0.00299   0.00294   0.00291   0.00289  
0.00288
  5.8794   0.00005   0.00002   0.00002   0.00002  
0.00001   0.00001   0.00001   0.00001   0.00001  
0.00001
  5.9095   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  5.9397   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  5.9698   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
  6.0000   0.00000   0.00000   0.00000   0.00000  
0.00000   0.00000   0.00000   0.00000   0.00000  
0.00000
------------------------------------------------


--- Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:

> Hi,
> 
> It seems, you have negative frequencies for a
> q-point.
> Check your elph-files.
> 
> Bests,
> Eyvaz.
> 


		
__________________________________ 
Do you Yahoo!? 
Make Yahoo! your home page 
http://www.yahoo.com/r/hs


From bwiendlocha at interia.pl  Thu Apr  7 10:15:31 2005
From: bwiendlocha at interia.pl (Bartek Wiendlocha)
Date: Thu, 07 Apr 2005 10:15:31 +0200
Subject: [Pw_forum] Phonon partial DOS
In-Reply-To: <20050407052501.20691.75708.Mailman@democritos.sissa.it>
References: <20050407052501.20691.75708.Mailman@democritos.sissa.it>
Message-ID: <1112861731.1987.8.camel@pok108.ha2.agh.edu.pl>

Hello,

I'd like to calculate the partial phonon DOS (associated with specific
atom in the unit cell). I wonder if someone has wtitten a code for
calculating it, and want to share with others? 

Best,
Bartek


--------------------------------------------------------------------
Nowy York i Nowy Sacz - ta sama cena!
Halo!: 35 gr/min przez 0708 108 107
Sprawdz: >>> http://link.interia.pl/f186f <<<




From proffess at yandex.ru  Thu Apr  7 10:16:44 2005
From: proffess at yandex.ru (Sergey Lisenkov)
Date: Thu, 7 Apr 2005 12:16:44 +0400 (MSD)
Subject: [Pw_forum] Convergence threshold
In-Reply-To: <Pine.LNX.4.61.0504062354310.4901@shannon-01.sissa.it>
References: <42541CA0.000002.15388@ariel.yandex.ru> <Pine.LNX.4.61.0504062354310.4901@shannon-01.sissa.it>
Message-ID: <4254EC6C.000002.24146@tide.yandex.ru>

Dear Carlo,

 Thank you very much for your response. 

>do the dots mean that the code performs other iterations after the message 
>"End of self-consistent calculation" ??? Can you post the complete output 
>file and the details of your input ?

I mean that code performs other iterations but the convergence is already achieved:

Please, look in output:

convergence threshold     =      1.0E-08 

After first scf loop:

     total energy              =  -304.04955368 ryd
     estimated scf accuracy    <     0.00000003 ryd

     iteration # 12     ecut=    38.00 ryd     beta=0.30
     Davidson diagonalization (with overlap)
     ethr =  3.33E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is    663.40 secs

     End of self-consistent calculation

          k = 0.0625 0.0000 0.0000 (69280 PWs)   bands (ev):

   -14.3985 -14.1020 -14.1014 -13.4128 -13.4127 -12.9699 -12.8594 -12.8592
   -12.8567 -12.8560  -8.9009  -8.6354  -8.6344  -8.2400  -8.2399  -7.4494
    -7.4493  -6.9773  -6.7669  -6.7669  -6.5989  -6.5972  -6.5658  -6.5612
    -5.8985  -5.8984  -5.6890  -5.4801  -5.4794  -5.2608  -4.7019  -4.7017
    -4.5606  -4.5575  -4.5170  -4.5165  -4.4484  -4.3031  -4.1997  -4.1993

          k = 0.1875 0.0000 0.0000 (69344 PWs)   bands (ev):

   -14.3210 -14.0308 -14.0302 -13.3701 -13.3701 -13.1341 -12.9893 -12.9886
   -12.8983 -12.8982  -8.6196  -8.4586  -8.4574  -8.3730  -8.3729  -7.7287
    -7.7285  -6.9513  -6.7173  -6.7131  -6.4254  -6.4241  -6.3997  -6.3996
    -5.6185  -5.5852  -5.5850  -5.5652  -5.5640  -5.3769  -4.7220  -4.6945
    -4.6914  -4.6360  -4.6358  -4.5810  -4.4900  -4.4896  -4.2428  -4.2424

          k = 0.3125 0.0000 0.0000 (69432 PWs)   bands (ev):

   -14.1698 -13.8926 -13.8920 -13.3965 -13.2910 -13.2910 -13.2086 -13.2080
   -12.9727 -12.9725  -8.4728  -8.4727  -8.1564  -8.1550  -8.1399  -8.0547
    -8.0546  -7.0152  -7.0120  -6.9517  -6.0979  -6.0968  -5.8711  -5.8710
    -5.5557  -5.5555  -5.5537  -5.4814  -5.2734  -5.2598  -5.2596  -4.9107
    -4.9078  -4.8003  -4.6664  -4.6659  -4.5314  -4.5311  -4.3216  -4.3212

          k = 0.4375 0.0000 0.0000 (69512 PWs)   bands (ev):

   -13.9537 -13.6973 -13.6967 -13.6846 -13.4578 -13.4572 -13.1886 -13.1885
   -13.0721 -13.0720  -8.4579  -8.4579  -8.3125  -8.3124  -7.7879  -7.7860
    -7.5834  -7.3939  -7.3914  -7.1285  -5.7016  -5.6654  -5.6642  -5.6545
    -5.4581  -5.4557  -5.3745  -5.3744  -5.2871  -5.1394  -5.1393  -5.1283
    -5.1258  -5.0494  -5.0430  -5.0422  -4.4686  -4.4684  -4.4092  -4.4088

!    total energy              =  -304.04955370 ryd
     estimated scf accuracy    <        2.8E-09 ryd


But after third and next scf loop:

...
     total energy              =  -304.04986379 ryd
     estimated scf accuracy    <     0.00000238 ryd

     iteration #  8     ecut=    38.00 ryd     beta=0.30
     Davidson diagonalization (with overlap)
     ethr =  2.98E-09,  avg # of iterations =  3.3

     total cpu time spent up to now is   2657.46 secs

     total energy              =  -304.04986469 ryd
     estimated scf accuracy    <     0.00000074 ryd

     iteration #  9     ecut=    38.00 ryd     beta=0.30
     Davidson diagonalization (with overlap)
     ethr =  9.26E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is   2705.26 secs

     total energy              =  -304.04986483 ryd
     estimated scf accuracy    <     0.00000048 ryd

     iteration # 10     ecut=    38.00 ryd     beta=0.30
     Davidson diagonalization (with overlap)
     ethr =  5.97E-10,  avg # of iterations =  2.3

     total cpu time spent up to now is   2756.29 secs

     total energy              =  -304.04986512 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration # 11     ecut=    38.00 ryd     beta=0.30
     Davidson diagonalization (with overlap)
     ethr =  1.79E-11,  avg # of iterations =  3.5

     total cpu time spent up to now is   2806.19 secs

     total energy              =  -304.04986512 ryd
     estimated scf accuracy    <     0.00000001 ryd

     iteration # 12     ecut=    38.00 ryd     beta=0.30
     Davidson diagonalization (with overlap)
     ethr =  1.34E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is   2857.51 secs

     total energy              =  -304.04986513 ryd
     estimated scf accuracy    <        4.6E-09 ryd             ! it should be enough

     iteration # 13     ecut=    38.00 ryd     beta=0.30
     Davidson diagonalization (with overlap)
     ethr =  5.79E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is   2911.27 secs

     total energy              =  -304.04986513 ryd
     estimated scf accuracy    <        5.1E-09 ryd

     iteration # 14     ecut=    38.00 ryd     beta=0.30
     Davidson diagonalization (with overlap)
     ethr =  5.79E-12,  avg # of iterations =  2.3

     total cpu time spent up to now is   2961.01 secs

     End of self-consistent calculation

          k = 0.0625 0.0000 0.0000 (69280 PWs)   bands (ev):

   -14.4011 -14.1046 -14.1042 -13.4154 -13.4154 -12.9701 -12.8624 -12.8622
   -12.8577 -12.8571  -8.9136  -8.6463  -8.6455  -8.2410  -8.2408  -7.4448
    -7.4447  -6.9766  -6.7735  -6.7734  -6.5935  -6.5922  -6.5671  -6.5622
    -5.9090  -5.9088  -5.6854  -5.4780  -5.4773  -5.2569  -4.7024  -4.7023
    -4.5561  -4.5529  -4.5289  -4.5286  -4.4408  -4.3170  -4.1982  -4.1979

          k = 0.1875 0.0000 0.0000 (69344 PWs)   bands (ev):

   -14.3235 -14.0333 -14.0328 -13.3727 -13.3726 -13.1349 -12.9907 -12.9901
   -12.9015 -12.9013  -8.6317  -8.4685  -8.4675  -8.3742  -8.3741  -7.7266
    -7.7264  -6.9511  -6.7164  -6.7122  -6.4241  -6.4228  -6.4057  -6.4056
    -5.6147  -5.5927  -5.5925  -5.5644  -5.5633  -5.3739  -4.7342  -4.6914
    -4.6884  -4.6369  -4.6368  -4.5741  -4.4981  -4.4977  -4.2416  -4.2413

          k = 0.3125 0.0000 0.0000 (69432 PWs)   bands (ev):

   -14.1720 -13.8948 -13.8943 -13.3981 -13.2932 -13.2932 -13.2106 -13.2101
   -12.9762 -12.9761  -8.4740  -8.4739  -8.1645  -8.1632  -8.1508  -8.0543
    -8.0542  -7.0168  -7.0136  -6.9530  -6.0974  -6.0963  -5.8767  -5.8767
    -5.5549  -5.5540  -5.5530  -5.4772  -5.2831  -5.2649  -5.2647  -4.9087
    -4.9058  -4.7945  -4.6717  -4.6712  -4.5328  -4.5327  -4.3212  -4.3208

          k = 0.4375 0.0000 0.0000 (69512 PWs)   bands (ev):

   -13.9548 -13.6985 -13.6980 -13.6875 -13.4611 -13.4606 -13.1891 -13.1891
   -13.0773 -13.0772  -8.4586  -8.4586  -8.3133  -8.3132  -7.7937  -7.7919
    -7.5923  -7.3980  -7.3956  -7.1341  -5.7019  -5.6657  -5.6646  -5.6601
    -5.4571  -5.4548  -5.3795  -5.3795  -5.2818  -5.1441  -5.1440  -5.1273
    -5.1249  -5.0463  -5.0456  -5.0450  -4.4675  -4.4673  -4.4118  -4.4115

!    total energy              =  -304.04986513 ryd
     estimated scf accuracy    <        5.0E-10 ryd

     band energy sum           =   -46.52156332 ryd
     one-electron contribution =  -947.75987385 ryd
     hartree contribution      =   484.42869513 ryd
     xc contribution           =  -183.18402805 ryd
     ewald contribution        =   342.46534165 ryd

     convergence has been achieved

     Forces acting on atoms (Ry/au):
.....


May be i don't understand the process of scf calculations properly?

Best wishes,
  Sergey


From g.ballabio at cineca.it  Thu Apr  7 15:42:09 2005
From: g.ballabio at cineca.it (Gerardo Ballabio)
Date: Thu,  7 Apr 2005 15:42:09 +0200 (MEST)
Subject: [Pw_forum] Honeycomb structure
In-Reply-To: <42541124.7020409@sw.ehu.es> (from swblelia@sw.ehu.es on Wed
	Apr  6 18:41:08 2005)
References: <42541124.7020409@sw.ehu.es>
Message-ID: <1112881327l.11835l.0l@nb-ballabio.cineca.it>

On 04/06/05 18:41:08, Aritz Leonardo wrote:
> I have ran my own input with pw.x and when I try to visualize the  
> output by typing: "xcrysden --pwo output" I get an error message in  
> all the displays of the coordinates. It comes from the script  
> pwo2xsf.sh .
> 
>    child process exited abnormally
> 
>     
> ************************************************************************
>    ERROR: OPTIMIZED coordinates does not exists
> 
>     
> ************************************************************************

That happened to me too. Try select "initial coordinates" instead of  
"optimized coordinates".

Gerardo



From fornari at phy.cmich.edu  Thu Apr  7 15:45:22 2005
From: fornari at phy.cmich.edu (Marco Fornari)
Date: Thu, 07 Apr 2005 09:45:22 -0400
Subject: [Pw_forum] LAM 7.1.1 and PW2.1.2
Message-ID: <42553972.3030408@phy.cmich.edu>

Dear all,

I'm having this problem running PW 2.1.2 on a Pentium cluster
with LAM 7.1.1.1 and IFORT 8.0:

    G cutoff =  189.7462  (   2733 G-vectors)     FFT grid: ( 20, 20, 20)

    nbndx  =     4  nbnd   =     4  natomwfc =     8  npwx   =     181
    nelec  =    8.00 nkb   =     8  ngl    =      65
MPI_Allreduce: invalid operation: Invalid argument (rank 0, MPI_COMM_WORLD)
Rank (0, MPI_COMM_WORLD): Call stack within LAM:
Rank (0, MPI_COMM_WORLD):  - MPI_Allreduce()
Rank (0, MPI_COMM_WORLD):  - main()
----------------------------------------------------------------------------- 

One of the processes started by mpirun has exited with a nonzero exit
code.  This typically indicates that the process finished in error.
If your process did not finish in error, be sure to include a "return
0" or "exit(0)" in your C code before exiting the application.

PID 10516 failed on node n0 (10.0.0.1) with exit status 22.
----------------------------------------------------------------------------- 


PW 2.1.1 works well on the same cluster. Did you encountered this
issue already?

Thanks,
Marco



From matteoc at MIT.EDU  Thu Apr  7 15:56:08 2005
From: matteoc at MIT.EDU (Matteo Cococcioni)
Date: Thu,  7 Apr 2005 09:56:08 -0400
Subject: [Pw_forum] LAM 7.1.1 and PW2.1.2
In-Reply-To: <42553972.3030408@phy.cmich.edu>
References: <42553972.3030408@phy.cmich.edu>
Message-ID: <1112882168.42553bf8b3cf1@webmail.mit.edu>

Ciao Marco,

avevamo anche noi problemi con la lam 7.1.1 ma, per quanto mi ricordo, il
problema c'era anche con altre versioni del codice. Per cui abbiamo pensato che
era un problema della lam e abbiamo deciso di tornare alla lam 7.0.6.
Ora e' uscita la lam 7.2.1, ma io non ho provato ad usarla. Ci sono anche i
compilatori 8.1 (qualche versione dell'8.0 era bacata).
Non so se questo puo' aiutarti; probabilmente sono cose che sai gia'.

Saluti,

Matteo


Quoting Marco Fornari <fornari at phy.cmich.edu>:

> Dear all,
> 
> I'm having this problem running PW 2.1.2 on a Pentium cluster
> with LAM 7.1.1.1 and IFORT 8.0:
> 
>     G cutoff =  189.7462  (   2733 G-vectors)     FFT grid: ( 20, 20, 20)
> 
>     nbndx  =     4  nbnd   =     4  natomwfc =     8  npwx   =     181
>     nelec  =    8.00 nkb   =     8  ngl    =      65
> MPI_Allreduce: invalid operation: Invalid argument (rank 0, MPI_COMM_WORLD)
> Rank (0, MPI_COMM_WORLD): Call stack within LAM:
> Rank (0, MPI_COMM_WORLD):  - MPI_Allreduce()
> Rank (0, MPI_COMM_WORLD):  - main()
> -----------------------------------------------------------------------------
> 
> 
> One of the processes started by mpirun has exited with a nonzero exit
> code.  This typically indicates that the process finished in error.
> If your process did not finish in error, be sure to include a "return
> 0" or "exit(0)" in your C code before exiting the application.
> 
> PID 10516 failed on node n0 (10.0.0.1) with exit status 22.
> -----------------------------------------------------------------------------
> 
> 
> 
> PW 2.1.1 works well on the same cluster. Did you encountered this
> issue already?
> 
> Thanks,
> Marco
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 





From matteoc at MIT.EDU  Thu Apr  7 16:05:44 2005
From: matteoc at MIT.EDU (Matteo Cococcioni)
Date: Thu,  7 Apr 2005 10:05:44 -0400
Subject: [Pw_forum] LAM 7.1.1 and PW2.1.2
In-Reply-To: <42553972.3030408@phy.cmich.edu>
References: <42553972.3030408@phy.cmich.edu>
Message-ID: <1112882744.42553e38a42b9@webmail.mit.edu>

Dear all,

I apologize for the message in italian. I was just telling Marco that we have
experienced some problems with LAM 7.1.1 and PW 2.1.2 but, as far as I
remember, the problem also appeared with older version of the codes (so that we
decided to use lam 7.0.6).
Now lam 7.2.1 is out and also 8.1 intel compilers but I haven't tried yet to use
 the combination of them. Maybe they work.

sorry again,

Matteo 


Quoting Marco Fornari <fornari at phy.cmich.edu>:

> Dear all,
> 
> I'm having this problem running PW 2.1.2 on a Pentium cluster
> with LAM 7.1.1.1 and IFORT 8.0:
> 
>     G cutoff =  189.7462  (   2733 G-vectors)     FFT grid: ( 20, 20, 20)
> 
>     nbndx  =     4  nbnd   =     4  natomwfc =     8  npwx   =     181
>     nelec  =    8.00 nkb   =     8  ngl    =      65
> MPI_Allreduce: invalid operation: Invalid argument (rank 0, MPI_COMM_WORLD)
> Rank (0, MPI_COMM_WORLD): Call stack within LAM:
> Rank (0, MPI_COMM_WORLD):  - MPI_Allreduce()
> Rank (0, MPI_COMM_WORLD):  - main()
> -----------------------------------------------------------------------------
> 
> 
> One of the processes started by mpirun has exited with a nonzero exit
> code.  This typically indicates that the process finished in error.
> If your process did not finish in error, be sure to include a "return
> 0" or "exit(0)" in your C code before exiting the application.
> 
> PID 10516 failed on node n0 (10.0.0.1) with exit status 22.
> -----------------------------------------------------------------------------
> 
> 
> 
> PW 2.1.1 works well on the same cluster. Did you encountered this
> issue already?
> 
> Thanks,
> Marco
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 





From sbraccia at sissa.it  Thu Apr  7 20:03:12 2005
From: sbraccia at sissa.it (Carlo Sbraccia)
Date: Thu, 7 Apr 2005 20:03:12 +0200 (CEST)
Subject: [Pw_forum] Convergence threshold
In-Reply-To: <4254EC6C.000002.24146@tide.yandex.ru>
References: <42541CA0.000002.15388@ariel.yandex.ru>
 <Pine.LNX.4.61.0504062354310.4901@shannon-01.sissa.it> <4254EC6C.000002.24146@tide.yandex.ru>
Message-ID: <Pine.LNX.4.61.0504071955160.21825@shannon-01.sissa.it>

Dear Sergey,

when you do a structural relaxation (as, I think, you are doing) the 
convergence threshold is set automatically by the algorithm according to 
the level of convergence achieved in the structural relaxation. In 
particular, in the input file is set the minimal threshold for scf. In the 
namelist &IONS you can set the upscale variable (default is 10.D0) whose 
pourpose is to decrease the threshold down to conv_thr / upscale when the 
structural relaxation is converged. The idea is that when you are far from 
the relaxed structure you don't need a very accurate scf convergence. If 
you think that 1.D-8 is a good scf threshold, you cas set conv_thr = 1.D-6 
and upscale = 100.D0. The procedure is also explained in the INPUT_PW 
file.

Let me know if this clarifies your concerns.

Best,

carlo

On Thu, 7 Apr 2005, Sergey Lisenkov wrote:

> Dear Carlo,
>
> Thank you very much for your response.
>
>> do the dots mean that the code performs other iterations after the message
>> "End of self-consistent calculation" ??? Can you post the complete output
>> file and the details of your input ?
>
> I mean that code performs other iterations but the convergence is already achieved:
>
> Please, look in output:
>
> convergence threshold     =      1.0E-08
>
> After first scf loop:
>
>     total energy              =  -304.04955368 ryd
>     estimated scf accuracy    <     0.00000003 ryd
>
>     iteration # 12     ecut=    38.00 ryd     beta=0.30
>     Davidson diagonalization (with overlap)
>     ethr =  3.33E-11,  avg # of iterations =  2.0
>
>     total cpu time spent up to now is    663.40 secs
>
>     End of self-consistent calculation
>
>          k = 0.0625 0.0000 0.0000 (69280 PWs)   bands (ev):
>
>   -14.3985 -14.1020 -14.1014 -13.4128 -13.4127 -12.9699 -12.8594 -12.8592
>   -12.8567 -12.8560  -8.9009  -8.6354  -8.6344  -8.2400  -8.2399  -7.4494
>    -7.4493  -6.9773  -6.7669  -6.7669  -6.5989  -6.5972  -6.5658  -6.5612
>    -5.8985  -5.8984  -5.6890  -5.4801  -5.4794  -5.2608  -4.7019  -4.7017
>    -4.5606  -4.5575  -4.5170  -4.5165  -4.4484  -4.3031  -4.1997  -4.1993
>
>          k = 0.1875 0.0000 0.0000 (69344 PWs)   bands (ev):
>
>   -14.3210 -14.0308 -14.0302 -13.3701 -13.3701 -13.1341 -12.9893 -12.9886
>   -12.8983 -12.8982  -8.6196  -8.4586  -8.4574  -8.3730  -8.3729  -7.7287
>    -7.7285  -6.9513  -6.7173  -6.7131  -6.4254  -6.4241  -6.3997  -6.3996
>    -5.6185  -5.5852  -5.5850  -5.5652  -5.5640  -5.3769  -4.7220  -4.6945
>    -4.6914  -4.6360  -4.6358  -4.5810  -4.4900  -4.4896  -4.2428  -4.2424
>
>          k = 0.3125 0.0000 0.0000 (69432 PWs)   bands (ev):
>
>   -14.1698 -13.8926 -13.8920 -13.3965 -13.2910 -13.2910 -13.2086 -13.2080
>   -12.9727 -12.9725  -8.4728  -8.4727  -8.1564  -8.1550  -8.1399  -8.0547
>    -8.0546  -7.0152  -7.0120  -6.9517  -6.0979  -6.0968  -5.8711  -5.8710
>    -5.5557  -5.5555  -5.5537  -5.4814  -5.2734  -5.2598  -5.2596  -4.9107
>    -4.9078  -4.8003  -4.6664  -4.6659  -4.5314  -4.5311  -4.3216  -4.3212
>
>          k = 0.4375 0.0000 0.0000 (69512 PWs)   bands (ev):
>
>   -13.9537 -13.6973 -13.6967 -13.6846 -13.4578 -13.4572 -13.1886 -13.1885
>   -13.0721 -13.0720  -8.4579  -8.4579  -8.3125  -8.3124  -7.7879  -7.7860
>    -7.5834  -7.3939  -7.3914  -7.1285  -5.7016  -5.6654  -5.6642  -5.6545
>    -5.4581  -5.4557  -5.3745  -5.3744  -5.2871  -5.1394  -5.1393  -5.1283
>    -5.1258  -5.0494  -5.0430  -5.0422  -4.4686  -4.4684  -4.4092  -4.4088
>
> !    total energy              =  -304.04955370 ryd
>     estimated scf accuracy    <        2.8E-09 ryd
>
>
> But after third and next scf loop:
>
> ...
>     total energy              =  -304.04986379 ryd
>     estimated scf accuracy    <     0.00000238 ryd
>
>     iteration #  8     ecut=    38.00 ryd     beta=0.30
>     Davidson diagonalization (with overlap)
>     ethr =  2.98E-09,  avg # of iterations =  3.3
>
>     total cpu time spent up to now is   2657.46 secs
>
>     total energy              =  -304.04986469 ryd
>     estimated scf accuracy    <     0.00000074 ryd
>
>     iteration #  9     ecut=    38.00 ryd     beta=0.30
>     Davidson diagonalization (with overlap)
>     ethr =  9.26E-10,  avg # of iterations =  2.0
>
>     total cpu time spent up to now is   2705.26 secs
>
>     total energy              =  -304.04986483 ryd
>     estimated scf accuracy    <     0.00000048 ryd
>
>     iteration # 10     ecut=    38.00 ryd     beta=0.30
>     Davidson diagonalization (with overlap)
>     ethr =  5.97E-10,  avg # of iterations =  2.3
>
>     total cpu time spent up to now is   2756.29 secs
>
>     total energy              =  -304.04986512 ryd
>     estimated scf accuracy    <     0.00000001 ryd
>
>     iteration # 11     ecut=    38.00 ryd     beta=0.30
>     Davidson diagonalization (with overlap)
>     ethr =  1.79E-11,  avg # of iterations =  3.5
>
>     total cpu time spent up to now is   2806.19 secs
>
>     total energy              =  -304.04986512 ryd
>     estimated scf accuracy    <     0.00000001 ryd
>
>     iteration # 12     ecut=    38.00 ryd     beta=0.30
>     Davidson diagonalization (with overlap)
>     ethr =  1.34E-11,  avg # of iterations =  2.0
>
>     total cpu time spent up to now is   2857.51 secs
>
>     total energy              =  -304.04986513 ryd
>     estimated scf accuracy    <        4.6E-09 ryd             ! it should be enough
>
>     iteration # 13     ecut=    38.00 ryd     beta=0.30
>     Davidson diagonalization (with overlap)
>     ethr =  5.79E-12,  avg # of iterations =  3.0
>
>     total cpu time spent up to now is   2911.27 secs
>
>     total energy              =  -304.04986513 ryd
>     estimated scf accuracy    <        5.1E-09 ryd
>
>     iteration # 14     ecut=    38.00 ryd     beta=0.30
>     Davidson diagonalization (with overlap)
>     ethr =  5.79E-12,  avg # of iterations =  2.3
>
>     total cpu time spent up to now is   2961.01 secs
>
>     End of self-consistent calculation
>
>          k = 0.0625 0.0000 0.0000 (69280 PWs)   bands (ev):
>
>   -14.4011 -14.1046 -14.1042 -13.4154 -13.4154 -12.9701 -12.8624 -12.8622
>   -12.8577 -12.8571  -8.9136  -8.6463  -8.6455  -8.2410  -8.2408  -7.4448
>    -7.4447  -6.9766  -6.7735  -6.7734  -6.5935  -6.5922  -6.5671  -6.5622
>    -5.9090  -5.9088  -5.6854  -5.4780  -5.4773  -5.2569  -4.7024  -4.7023
>    -4.5561  -4.5529  -4.5289  -4.5286  -4.4408  -4.3170  -4.1982  -4.1979
>
>          k = 0.1875 0.0000 0.0000 (69344 PWs)   bands (ev):
>
>   -14.3235 -14.0333 -14.0328 -13.3727 -13.3726 -13.1349 -12.9907 -12.9901
>   -12.9015 -12.9013  -8.6317  -8.4685  -8.4675  -8.3742  -8.3741  -7.7266
>    -7.7264  -6.9511  -6.7164  -6.7122  -6.4241  -6.4228  -6.4057  -6.4056
>    -5.6147  -5.5927  -5.5925  -5.5644  -5.5633  -5.3739  -4.7342  -4.6914
>    -4.6884  -4.6369  -4.6368  -4.5741  -4.4981  -4.4977  -4.2416  -4.2413
>
>          k = 0.3125 0.0000 0.0000 (69432 PWs)   bands (ev):
>
>   -14.1720 -13.8948 -13.8943 -13.3981 -13.2932 -13.2932 -13.2106 -13.2101
>   -12.9762 -12.9761  -8.4740  -8.4739  -8.1645  -8.1632  -8.1508  -8.0543
>    -8.0542  -7.0168  -7.0136  -6.9530  -6.0974  -6.0963  -5.8767  -5.8767
>    -5.5549  -5.5540  -5.5530  -5.4772  -5.2831  -5.2649  -5.2647  -4.9087
>    -4.9058  -4.7945  -4.6717  -4.6712  -4.5328  -4.5327  -4.3212  -4.3208
>
>          k = 0.4375 0.0000 0.0000 (69512 PWs)   bands (ev):
>
>   -13.9548 -13.6985 -13.6980 -13.6875 -13.4611 -13.4606 -13.1891 -13.1891
>   -13.0773 -13.0772  -8.4586  -8.4586  -8.3133  -8.3132  -7.7937  -7.7919
>    -7.5923  -7.3980  -7.3956  -7.1341  -5.7019  -5.6657  -5.6646  -5.6601
>    -5.4571  -5.4548  -5.3795  -5.3795  -5.2818  -5.1441  -5.1440  -5.1273
>    -5.1249  -5.0463  -5.0456  -5.0450  -4.4675  -4.4673  -4.4118  -4.4115
>
> !    total energy              =  -304.04986513 ryd
>     estimated scf accuracy    <        5.0E-10 ryd
>
>     band energy sum           =   -46.52156332 ryd
>     one-electron contribution =  -947.75987385 ryd
>     hartree contribution      =   484.42869513 ryd
>     xc contribution           =  -183.18402805 ryd
>     ewald contribution        =   342.46534165 ryd
>
>     convergence has been achieved
>
>     Forces acting on atoms (Ry/au):
> .....
>
>
> May be i don't understand the process of scf calculations properly?
>
> Best wishes,
>  Sergey
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


From tone.kokalj at ijs.si  Thu Apr  7 20:33:17 2005
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Thu, 7 Apr 2005 20:33:17 +0200 (CEST)
Subject: [Pw_forum] cannot install PWgui
In-Reply-To: <424D7FFA.000002.25406@mfront8.yandex.ru>
References: <224a068224f611.224f611224a068@uark.edu>
    <424D7FFA.000002.25406@mfront8.yandex.ru>
Message-ID: <36565.213.253.65.52.1112898797.squirrel@webmail.ijs.si>

> Dear Vivek,
>
>>Hi Sergey, it is obvious that one needs Guib but I downloaded the
>> >executable files for windows and not linux and would like to install
>> >this one windows.
>
> OK, it's your choice.I downloaded the windows version of the PWGui and
> reproduced your error. But nevertheless the solution is quite simple - I
> put pwgui.exe in C:\GUIB and tried again - it works.

This is a bit late reply, nevertheless: the Guib is included in the
executable file. Apparently, there is a problem in the production of this
executable file as PWgui cannot find Guib inside. The solution of
installing it in C:\GUIB is easy but not very general.

I would like to know for what version this happen: PWgui-v2.1 or
PWgui-v2.1.3 (available on PWgui web page only). If it is for v2.1, could
you also check if the same happens for v2.1.3.

Thanks, Tone



From tone.kokalj at ijs.si  Thu Apr  7 20:38:58 2005
From: tone.kokalj at ijs.si (Tone Kokalj)
Date: Thu, 7 Apr 2005 20:38:58 +0200 (CEST)
Subject: [Pw_forum] Honeycomb structure
In-Reply-To: <1112881327l.11835l.0l@nb-ballabio.cineca.it>
References: <42541124.7020409@sw.ehu.es>
    <1112881327l.11835l.0l@nb-ballabio.cineca.it>
Message-ID: <36566.213.253.65.52.1112899138.squirrel@webmail.ijs.si>

> On 04/06/05 18:41:08, Aritz Leonardo wrote:
>> I have ran my own input with pw.x and when I try to visualize the
>> output by typing: "xcrysden --pwo output" I get an error message in
>> all the displays of the coordinates. It comes from the script
>> pwo2xsf.sh .
>>
>>    child process exited abnormally
>>
>>
>> ************************************************************************
>>    ERROR: OPTIMIZED coordinates does not exists
>>
>>
>> ************************************************************************
>
> That happened to me too. Try select "initial coordinates" instead of
> "optimized coordinates".


Let me comment a bit on this:

there are four different types of extraction from the PWscf output:

- initial structure: the one reported from the input at the beginning of
the output file (for the SCF calculation one should select this option)

- latest structure: the latest structure in the output file; if the latest
structure is the optimized structure, then this one is extracted. For an
SCF calculation only initial structure is reported and the "latest
structure" extraction extracts noting in this case

- optimized structure: extracts the optimized structure, if it is not
present it extracts nothing

- all structures as animation (I guess this is self explanatory)

Regards, Tone





From matteoc at MIT.EDU  Thu Apr  7 20:42:55 2005
From: matteoc at MIT.EDU (Matteo Cococcioni)
Date: Thu,  7 Apr 2005 14:42:55 -0400
Subject: [Pw_forum] LAM 7.1.1 and PW2.1.2
In-Reply-To: <1112882744.42553e38a42b9@webmail.mit.edu>
References: <42553972.3030408@phy.cmich.edu> <1112882744.42553e38a42b9@webmail.mit.edu>
Message-ID: <1112899375.42557f2f50aca@webmail.mit.edu>

Dear all,

I have to apologize again. In the message below I said that LAM 7.2.1 has been
released but it's not true. I got confused.

So Lam 7.0.6 with ifort 8.1 work well with PW 2.1.2. I'm not sure whether the
latest 8.1 compiler can work with lam 7.1.1; I haven't tried.

That's all I know. Sorry again for the confusion.

Matteo


Quoting Matteo Cococcioni <matteoc at MIT.EDU>:

> 
> Dear all,
> 
> I apologize for the message in italian. I was just telling Marco that we
> have
> experienced some problems with LAM 7.1.1 and PW 2.1.2 but, as far as I
> remember, the problem also appeared with older version of the codes (so that
> we
> decided to use lam 7.0.6).
> Now lam 7.2.1 is out and also 8.1 intel compilers but I haven't tried yet to
> use
>  the combination of them. Maybe they work.
> 
> sorry again,
> 
> Matteo 
> 
> 
> Quoting Marco Fornari <fornari at phy.cmich.edu>:
> 
> > Dear all,
> > 
> > I'm having this problem running PW 2.1.2 on a Pentium cluster
> > with LAM 7.1.1.1 and IFORT 8.0:
> > 
> >     G cutoff =  189.7462  (   2733 G-vectors)     FFT grid: ( 20, 20, 20)
> > 
> >     nbndx  =     4  nbnd   =     4  natomwfc =     8  npwx   =     181
> >     nelec  =    8.00 nkb   =     8  ngl    =      65
> > MPI_Allreduce: invalid operation: Invalid argument (rank 0,
> MPI_COMM_WORLD)
> > Rank (0, MPI_COMM_WORLD): Call stack within LAM:
> > Rank (0, MPI_COMM_WORLD):  - MPI_Allreduce()
> > Rank (0, MPI_COMM_WORLD):  - main()
> >
> -----------------------------------------------------------------------------
> > 
> > 
> > One of the processes started by mpirun has exited with a nonzero exit
> > code.  This typically indicates that the process finished in error.
> > If your process did not finish in error, be sure to include a "return
> > 0" or "exit(0)" in your C code before exiting the application.
> > 
> > PID 10516 failed on node n0 (10.0.0.1) with exit status 22.
> >
> -----------------------------------------------------------------------------
> > 
> > 
> > 
> > PW 2.1.1 works well on the same cluster. Did you encountered this
> > issue already?
> > 
> > Thanks,
> > Marco
> > 
> > _______________________________________________
> > 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 xywu at imr.ac.cn  Fri Apr  8 05:18:52 2005
From: xywu at imr.ac.cn (xywu)
Date: Fri, 08 Apr 2005 11:18:52 +0800
Subject: [Pw_forum] about CP.x ,example23
Message-ID: <4255F81C.9050706@imr.ac.cn>

Dear all,
What's the means of following code in example23. I did not find the 
words such as EFIELD in INPUT_CP.
Please give me some advice.

Thank you in advance!


# calculation with an electric field
cat > WANNIER << EOF
  .true. .true.                         EFIELD SWITCH
  100                                   SW_LEN
  0.d0 0.d0 0.0d0                       EFX0 EFY0 EFZ0
  0.d0 0.d0 0.5d-2                      EFX1 EFY1 EFZ1
  .false.                               WFSD
  0.1 0.3 10 10                         WFDT MAXWFDT NIT NSD
  1500. 5. .3 10                        Q DT FRIC NSTEPS
  1.d-9                                 TOLW
  .true.                                ADAPT
  3 1 40                                CALWF NWF WFFORT
  21                                    IPLOT
  .false.                               WRITEV
EOF

-- 
------------------------------------------------------------
Best regards

Xiyong Wu(X.Y.Wu) 
E_mail:xywu at imr.ac.cn







From shaposh at isp.nsc.ru  Fri Apr  8 08:08:34 2005
From: shaposh at isp.nsc.ru (Alexander Shaposhnikov)
Date: Fri, 8 Apr 2005 13:08:34 +0700
Subject: [Pw_forum] Compensating jellium charge
Message-ID: <200504080608.j3868WnQ015322@ns.isp.nsc.ru>

Hello to all,

 

In "input_pw"  I have found  a rather terse information that in case of
charged system 

"A compensating jellium background is inserted to remove divergencies if the
cell is not neutral"

 

Could somebody be so kind as to point me to some more detailed background on
this method, 

relevant to particular realization in PWscf? Thank You very much in advance.

 

Best Regards,

Alex

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From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Fri Apr  8 08:43:18 2005
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Fri, 8 Apr 2005 08:43:18 +0200 (CEST)
Subject: [Pw_forum] LAM 7.1.1 and PW2.1.2
In-Reply-To: <1112899375.42557f2f50aca@webmail.mit.edu>
Message-ID: <Pine.LNX.4.44.0504080811310.7530-100000@yello.theochem.ruhr-uni-bochum.de>

On Thu, 7 Apr 2005, Matteo Cococcioni wrote:
 
MC> Dear all,

dear matteo and everybody else on the list.
please let me comment a little on that issue.
i had experienced a very similar problem with 
some specific version of MPI quite some time ago
and did investigate a little further.

the problem seems to be caused by a bad interaction 
of a compiler problem with some MPI implementation 
specific issues and the way the espresso package 
interfaces to MPI.

as you might know, the MPI API defines some constants
(i.e. PARAMETER in fortran lingo) in the header file 
'mpif.h' for signaling the type of data to be transferred
and where and how it should be sent or received. usually
this file in included explicitely in the file where the
constants are used. espresso, however, uses a more elegant
way by putting this include into a fortran 90 module and
use that module instead, which would allow to offload 
platform and preprocessor related stuff into the include 
file and have a consistent interface for the rest of the code.

unfortunately, not all compilers pick that up correctly. sometimes
the parameters are defined, but not properly initialized. 
in my case it was set to 0, which would not be a problem for
LAM, since they define MPI_COMM_WORLD to 0, but for MPICH
based MPI implementations, this is not the case.

ok, now what to do about this. from my point of view there are
two 'lines of attack':

1.) if you are a user, you have to double and triple check, 
that you are including the correct mpif.h file under all circumstances
(best you make sure, that there is only one) and that you don't 
accidentally mix different implementations. if you have trouble with
one implementation, you may want to try a different one, sometimes
even changing the version seems to help.

2.) as far as the espresso code is concerned, the obvious workaround
would be to have a module where all the parameters are explicitely
set as it is already done with the results of MPI_COMM_SPLIT, so 
you avoid using the implicite include alltogether. but of course
this is a matter of opinion, as it is clearly a bug of the compiler.
nevertheless, i still think it would be a good idea, since it will 
encapsulate platform of library specific stuff even more and since 
i personally prefer a defensive style of programming as long as the
readability of the resulting source code is preserved. 

i hope i have not bored you too much with this quite 
technical and implementation specific stuff. i thought
some of you might be interested to know about it, though.

with best regards,
	axel.

MC> 
MC> I have to apologize again. In the message below I said that LAM 7.2.1 has been
MC> released but it's not true. I got confused.
MC> 
MC> So Lam 7.0.6 with ifort 8.1 work well with PW 2.1.2. I'm not sure whether the
MC> latest 8.1 compiler can work with lam 7.1.1; I haven't tried.
MC> 
MC> That's all I know. Sorry again for the confusion.
MC> 
MC> Matteo
MC> 
MC> 
MC> Quoting Matteo Cococcioni <matteoc at MIT.EDU>:
MC> 
MC> > 
MC> > Dear all,
MC> > 
MC> > I apologize for the message in italian. I was just telling Marco that we
MC> > have
MC> > experienced some problems with LAM 7.1.1 and PW 2.1.2 but, as far as I
MC> > remember, the problem also appeared with older version of the codes (so that
MC> > we
MC> > decided to use lam 7.0.6).
MC> > Now lam 7.2.1 is out and also 8.1 intel compilers but I haven't tried yet to
MC> > use
MC> >  the combination of them. Maybe they work.
MC> > 
MC> > sorry again,
MC> > 
MC> > Matteo 
MC> > 
MC> > 
MC> > Quoting Marco Fornari <fornari at phy.cmich.edu>:
MC> > 
MC> > > Dear all,
MC> > > 
MC> > > I'm having this problem running PW 2.1.2 on a Pentium cluster
MC> > > with LAM 7.1.1.1 and IFORT 8.0:
MC> > > 
MC> > >     G cutoff =  189.7462  (   2733 G-vectors)     FFT grid: ( 20, 20, 20)
MC> > > 
MC> > >     nbndx  =     4  nbnd   =     4  natomwfc =     8  npwx   =     181
MC> > >     nelec  =    8.00 nkb   =     8  ngl    =      65
MC> > > MPI_Allreduce: invalid operation: Invalid argument (rank 0,
MC> > MPI_COMM_WORLD)
MC> > > Rank (0, MPI_COMM_WORLD): Call stack within LAM:
MC> > > Rank (0, MPI_COMM_WORLD):  - MPI_Allreduce()
MC> > > Rank (0, MPI_COMM_WORLD):  - main()
MC> > >
MC> > -----------------------------------------------------------------------------
MC> > > 
MC> > > 
MC> > > One of the processes started by mpirun has exited with a nonzero exit
MC> > > code.  This typically indicates that the process finished in error.
MC> > > If your process did not finish in error, be sure to include a "return
MC> > > 0" or "exit(0)" in your C code before exiting the application.
MC> > > 
MC> > > PID 10516 failed on node n0 (10.0.0.1) with exit status 22.
MC> > >
MC> > -----------------------------------------------------------------------------
MC> > > 
MC> > > 
MC> > > 
MC> > > PW 2.1.1 works well on the same cluster. Did you encountered this
MC> > > issue already?
MC> > > 
MC> > > Thanks,
MC> > > Marco
MC> > > 
MC> > > _______________________________________________
MC> > > Pw_forum mailing list
MC> > > Pw_forum at pwscf.org
MC> > > http://www.democritos.it/mailman/listinfo/pw_forum
MC> > > 
MC> > 
MC> > 
MC> > 
MC> > _______________________________________________
MC> > Pw_forum mailing list
MC> > Pw_forum at pwscf.org
MC> > http://www.democritos.it/mailman/listinfo/pw_forum
MC> > 
MC> 
MC> 
MC> 
MC> _______________________________________________
MC> Pw_forum mailing list
MC> Pw_forum at pwscf.org
MC> http://www.democritos.it/mailman/listinfo/pw_forum
MC> 
MC> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Fri Apr  8 09:11:55 2005
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Fri, 8 Apr 2005 09:11:55 +0200 (CEST)
Subject: [Pw_forum] about CP.x ,example23
In-Reply-To: <4255F81C.9050706@imr.ac.cn>
Message-ID: <Pine.LNX.4.44.0504080845270.9104-100000@yello.theochem.ruhr-uni-bochum.de>

On Fri, 8 Apr 2005, xywu wrote:

 
XW> Dear all,

dear xiyong,

XW> What's the means of following code in example23. I did not find the 
XW> words such as EFIELD in INPUT_CP.
XW> Please give me some advice.

the section of the script from the cat up to the EOF
will create a file named WANNIER with the content
that is bracketed by those lines. this is a so called
heredoc, which should be explained in any book about
(advanced?) programming of shell scripts.

the file is obviously required for the later job and
if you look at the code in CPV/wannier.f90 you'll
see that the existence of a file named WANNIER in the
working directory of a CP job will set the internal flag
'wann_calc' to .true. and then read the contents of those
files. the left part are the values read in, the right
part are the names of the corresponding variables. this
is obviously to keep track of them, since the input is
read line by line, everything on a line that does not
match the list of variables to a fortran read statement
will be ignored, so the right part of the input is not
needed. the meaning of the individual variables you can
figure out by reading through the comments in the source,
e.g.

module efcalc
! switch:       whether to switch on the field adiabatically
! efield:       whether to do dynamics in the presence of an external EF
! efx0, efy0, efz0: initial magnitude of the E Field in x, y and z dir
! efx1, efy1, efz1: final magnitude of the E Field in x, y and z dir
! sw_len:       the # of steps over which field should be switched on

if you then look back into the Doc directory (like i did after
i wrote the text above), you'll probably see a file named
README.WANNIER which should explain the contents use of that 
file in more detail.

i hope that will answer you question, and will also give
you a hint on how to help yourself in the future.

let me also use the opportunity to remind all 'mere users' 
of the espresso package, that extending the documentation is
_your_ chance to contribute to the software. many times it
is the user of a code who knows _much_ better how to explain 
the use of some functionality to some other user, than the 
programmer himself or herself. getting support via the mailing
list is a nice thing, but having that know-how in writing in
the manual, would be even nicer. it does not take a programmer
to do that and, in fact, it will give those guys more time
to do programming, so everybody will benefit from it.

with best regards,
	axel.

XW> 
XW> Thank you in advance!
XW> 
XW> 
XW> # calculation with an electric field
XW> cat > WANNIER << EOF
XW>   .true. .true.                         EFIELD SWITCH
XW>   100                                   SW_LEN
XW>   0.d0 0.d0 0.0d0                       EFX0 EFY0 EFZ0
XW>   0.d0 0.d0 0.5d-2                      EFX1 EFY1 EFZ1
XW>   .false.                               WFSD
XW>   0.1 0.3 10 10                         WFDT MAXWFDT NIT NSD
XW>   1500. 5. .3 10                        Q DT FRIC NSTEPS
XW>   1.d-9                                 TOLW
XW>   .true.                                ADAPT
XW>   3 1 40                                CALWF NWF WFFORT
XW>   21                                    IPLOT
XW>   .false.                               WRITEV
XW> EOF
XW> 
XW> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From proffess at yandex.ru  Fri Apr  8 10:14:32 2005
From: proffess at yandex.ru (Sergey Lisenkov)
Date: Fri, 8 Apr 2005 12:14:32 +0400 (MSD)
Subject: [Pw_forum] Erro in cdiagh or cdiaghg
Message-ID: <42563D68.000007.13463@ariel.yandex.ru>

Dear PWscf authors and users,

I got an error 'in cdiagh or cdiaghg'. Following the manual, I use 'cg' algoritm, but the error was the same. From 'diis' algoritm I got:

     iteration #  1     ecut=    38.00 ryd     beta=0.30
     DIIS style diagonalization
 -0.733560672689102713E-02

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from diis_step : error #         1
      negative norm in S 
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


Any hints?,

  Sergey


From eyvaz_isaev at yahoo.com  Fri Apr  8 12:12:40 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Fri, 8 Apr 2005 03:12:40 -0700 (PDT)
Subject: [Pw_forum] Some problems for lambda.x
In-Reply-To: <20050407052428.18642.qmail@web31111.mail.mud.yahoo.com>
Message-ID: <20050408101240.68190.qmail@web60310.mail.yahoo.com>

Hi,

You used 10 delta's, so you have a dependence (indeed,
convergence) of \alpha^2F(\omega) on \delta.

In order to get more reliable dependence, more
q-points should be used, though, it is very
time-demanding, you know. 

Bests,
Eyvaz.

--- Shihn Lun <lsl0426 at yahoo.com> wrote:

> Hi Eyvaz,
> 
> Thanks for your help, I have not obtain the error
> message 'NaN', but the file 'alpha2F.dat'look not
> good.
> 
> What parameter should I heed ? the weight ?
> 
> ----------Here is my input of lambda.x---------
> 6 0.03 0
> 16
>  0.000000  0.000000  0.000000   1.00
>  0.166667  0.000000  0.166667  12.00
>  0.333333  0.000000  0.333333  12.00
>  0.500000  0.000000  0.500000   6.00
>  0.166667  0.166667  0.333333  24.00
>  0.333333  0.166667  0.500000  48.00
>  0.333333  0.333333  0.666667   8.00
>  0.000000  0.000000  0.333333   6.00
>  0.166667  0.000000  0.500000  24.00
>  0.333333  0.000000  0.666667  12.00
>  0.166667  0.166667  0.666667  24.00
> -0.333333  0.333333  0.333333   8.00
> -0.500000  0.500000  0.333333  12.00
>  0.000000  0.000000  0.666667   6.00
>  0.166667  0.000000  0.833333  12.00
>  0.000000  0.000000  1.000000   1.00
> elph.G
> elph.0.1666667,0.0000000,0.1666667
> elph.0.3333333,0.0000000,0.3333333
> elph.0.5000000,0.0000000,0.5000000
> elph.0.1666667,0.1666667,0.3333333
> elph.0.3333333,0.1666667,0.5000000
> elph.0.3333333,0.3333333,0.6666667
> elph.0.0000000,0.0000000,0.3333333
> elph.0.1666667,0.0000000,0.5000000
> elph.0.3333333,0.0000000,0.6666667
> elph.0.1666667,0.1666667,0.6666667
> elph.-0.3333333,0.3333333,0.3333333
> elph.-0.5000000,0.5000000,0.3333333
> elph.0.0000000,0.0000000,0.6666667
> elph.0.1666667,0.0000000,0.8333333
> elph.0.0000000,0.0000000,1.0000000
> --------------------------------------------
> ---------Here is alphaF.dat-----------------
> # E(THz)     0.010     0.020     0.030     0.040    
> 0.050     0.060     0.070     0.080     0.090    
> 0.100
>   0.0000   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.0302   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.0603   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.0905   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.1206   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.1508   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.1809   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.2111   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.2412   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.2714   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.3015   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.3317   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.3618   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.3920   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.4221   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.4523   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.4824   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.5126   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.5427   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.5729   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.6030   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.6332   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.6633   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.6935   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.7236   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.7538   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.7839   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.8141   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.8442   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.8744   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   0.9045   0.00004   0.00003   0.00003   0.00004  
> 0.00004   0.00004   0.00004   0.00004   0.00004  
> 0.00004
>   0.9347   0.00702   0.00528   0.00575   0.00690  
> 0.00747   0.00758   0.00747   0.00734   0.00725  
> 0.00722
>   0.9648   0.17616   0.13235   0.14428   0.17312  
> 0.18734   0.19012   0.18746   0.18397   0.18178  
> 0.18116
>   0.9950   0.58600   0.44027   0.47997   0.57589  
> 0.62319   0.63243   0.62360   0.61199   0.60470  
> 0.60265
>   1.0251   0.25856   0.19426   0.21177   0.25409  
> 0.27496   0.27904   0.27515   0.27002   0.26681  
> 0.26590
>   1.0553   0.01513   0.01137   0.01239   0.01487  
> 0.01609   0.01633   0.01610   0.01580   0.01561  
> 0.01556
>   1.0854   0.00012   0.00009   0.00010   0.00012  
> 0.00012   0.00013   0.00012   0.00012   0.00012  
> 0.00012
>   1.1156   0.00001   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   1.1457   0.00144   0.00062   0.00086   0.00110  
> 0.00119   0.00119   0.00115   0.00112   0.00111  
> 0.00113
>   1.1759   0.05255   0.02269   0.03122   0.04013  
> 0.04325   0.04321   0.04198   0.04087   0.04062  
> 0.04133
>   1.2060   0.25405   0.10968   0.15092   0.19402  
> 0.20906   0.20888   0.20292   0.19759   0.19637  
> 0.19978
>   1.2362   0.16289   0.07033   0.09677   0.12440  
> 0.13405   0.13393   0.13011   0.12669   0.12591  
> 0.12810
>   1.2663   0.01385   0.00598   0.00823   0.01058  
> 0.01140   0.01139   0.01107   0.01077   0.01071  
> 0.01089
>   1.2965   0.00016   0.00007   0.00009   0.00012  
> 0.00013   0.00013   0.00012   0.00012   0.00012  
> 0.00012
>   1.3266   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   1.3568   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   1.3869   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   1.4171   0.00000   0.00000   0.00000   0.00000  
> 0.00000   0.00000   0.00000   0.00000   0.00000  
> 0.00000
>   1.4472   0.00024   0.00120   0.00152   0.00145  
> 0.00145   0.00151   0.00154   0.00155   0.00155  
> 0.00155
>   1.4774   0.01184   0.05942   0.07528   0.07182  
> 0.07199   0.07470   0.07650   0.07691   0.07671  
> 0.07661
>   1.5075   0.07780   0.39043   0.49463   0.47189  
> 0.47298   0.49078   0.50261   0.50528   0.50397  
> 0.50335
> 
=== message truncated ===



		
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From emenendez at macul.ciencias.uchile.cl  Sat Apr  9 01:07:29 2005
From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P)
Date: Fri, 8 Apr 2005 19:07:29 -0400 (CLT)
Subject: [Pw_forum] use of maxirr in phonon calculation
Message-ID: <Pine.LNX.4.58.0504081900450.1207@macul.ciencias.uchile.cl>

Hello,
I am making a phonon test calculation  and I set the parameter
maxirr=5, just to investigate the convergence of the accustic modes with
the cutoffs. Calculating all the modes takes too much time.
However, the code does not stop in the fifth mode, and
continues calculating the higher modes. Was is wrong with my input file?
thans
eduardo

Input file:

phonons at Gamma
 &inputph
  tr2_ph=1.0d-12,
  prefix='tisic',
  epsil=.false.,
  elph=.false.,
  amass(1)=47.8671,
  amass(2)=28.0855,
  amass(3)=12.01078,
  alpha_mix(1)=0.3,
  outdir='/home/eariel/mypwscf/Ti3SiC2/Fonones/Fonones551/Convergencia/results/',
  fildyn='/home/eariel/mypwscf/Ti3SiC2/Fonones/Fonones551/Convergencia/results/tisic.dynG',
  maxirr=5
 /
0.0 0.0 0.0



Eduardo A. Menendez Proupin
Department of Physics
Faculty of Science
University of Chile
Las Palmeras 3425
?u?oa, Santiago
Chile
Phone: 56+2+678 74 11
http://fisica.ciencias.uchile.cl/~emenendez/


From degironc at sissa.it  Sat Apr  9 10:03:45 2005
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Sat, 9 Apr 2005 10:03:45 +0200 (CEST)
Subject: [Pw_forum] use of maxirr in phonon calculation
In-Reply-To: <Pine.LNX.4.58.0504081900450.1207@macul.ciencias.uchile.cl>
References: <Pine.LNX.4.58.0504081900450.1207@macul.ciencias.uchile.cl>
Message-ID: <Pine.LNX.4.61.0504090956310.14555@shannon-01.sissa.it>

please note that irreducible representation is a different concept
than phonon modes.
an irreducible representation of dimension D corresponds ti D
phonon modes.
Moreover the irreducible representations are used to build the
dynamical matrix but to get the frequencies you need to diagonalize
the entire matrix. Thus computing only a subset of them IS NOT an
option for your case.
The only usefullness of maxirr is that it allows you to split the 
calculation of the matrix in several jobs but you need in any case to 
compute the full dynamical matrix to get the frequencies.

stefano

On Fri, 8 Apr 2005, Eduardo Ariel Menendez P wrote:

>
> Hello,
> I am making a phonon test calculation  and I set the parameter
> maxirr=5, just to investigate the convergence of the accustic modes with
> the cutoffs. Calculating all the modes takes too much time.
> However, the code does not stop in the fifth mode, and
> continues calculating the higher modes. Was is wrong with my input file?
> thans
> eduardo
>
> Input file:
>
> phonons at Gamma
> &inputph
>  tr2_ph=1.0d-12,
>  prefix='tisic',
>  epsil=.false.,
>  elph=.false.,
>  amass(1)=47.8671,
>  amass(2)=28.0855,
>  amass(3)=12.01078,
>  alpha_mix(1)=0.3,
>  outdir='/home/eariel/mypwscf/Ti3SiC2/Fonones/Fonones551/Convergencia/results/',
>  fildyn='/home/eariel/mypwscf/Ti3SiC2/Fonones/Fonones551/Convergencia/results/tisic.dynG',
>  maxirr=5
> /
> 0.0 0.0 0.0
>
>
>
> Eduardo A. Menendez Proupin
> Department of Physics
> Faculty of Science
> University of Chile
> Las Palmeras 3425
> ?u?oa, Santiago
> Chile
> Phone: 56+2+678 74 11
> http://fisica.ciencias.uchile.cl/~emenendez/
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>

From hushujun at mail.sdu.edu.cn  Sat Apr  9 14:54:11 2005
From: hushujun at mail.sdu.edu.cn (Shujun Hu)
Date: Sat, 09 Apr 2005 20:54:11 +0800
Subject: [Pw_forum] Calculating Hubbard U of zinc in ZnO
Message-ID: <313051251.24194@mail.sdu.edu.cn>

Dear Drs,
I tried to calculating the Hubbard U of zinc in ZnO using the "standard" pw.x file
but got such error message:
  
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from set_hubbard_l : error #         1
     pseudopotential not yet inserted
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
 
     stopping ...

I found some discussion about this error in the forum. Maybe the reason is that
elements oxygen and zinc are not included in the table in source files:
set_hubbard_u.f90 and tabd.f90. So I set up the variables as: for zinc
Hubbard_l=2, occ_loc=10 and for oxygen Hubbard_l=1, occ_loc=4. Right or wrong?  
    Best wishes

                              Shujun Hu





From eyvaz_isaev at yahoo.com  Sat Apr  9 14:44:40 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sat, 9 Apr 2005 05:44:40 -0700 (PDT)
Subject: [Pw_forum] Calculating Hubbard U of zinc in ZnO
In-Reply-To: 6667
Message-ID: <20050409124440.80382.qmail@web60305.mail.yahoo.com>

Hi, 

The error is due to a fact that in set_habbard_l.f90
there is no information about Zn. So, you have got the
default case and the programm stopped.

You can add 'Zn' to transition metal case (see
set_habbard_l.f90). Though, some extra problems may be
expected.   

Bests,
Eyvaz.

--- Shujun Hu <hushujun at mail.sdu.edu.cn> wrote:
> 
> Dear Drs,
> I tried to calculating the Hubbard U of zinc in ZnO
> using the "standard" pw.x file
> but got such error message:
>   
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from set_hubbard_l : error #         1
>      pseudopotential not yet inserted
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>  
>      stopping ...
> 
> I found some discussion about this error in the
> forum. Maybe the reason is that
> elements oxygen and zinc are not included in the
> table in source files:
> set_hubbard_u.f90 and tabd.f90. So I set up the
> variables as: for zinc
> Hubbard_l=2, occ_loc=10 and for oxygen Hubbard_l=1,
> occ_loc=4. Right or wrong?  
>     Best wishes
> 
>                               Shujun Hu
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 

__________________________________________________
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From eyvaz_isaev at yahoo.com  Sat Apr  9 15:53:46 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sat, 9 Apr 2005 06:53:46 -0700 (PDT)
Subject: [Pw_forum] Calculating Hubbard U of zinc in ZnO
In-Reply-To: 6667
Message-ID: <20050409135346.97923.qmail@web60303.mail.yahoo.com>

In addition to my previous comment.

Are you sure that ZnO is a strongly correlated system?

I could find any reference to this one.

Bests,
Eyvaz.

--- Shujun Hu <hushujun at mail.sdu.edu.cn> wrote:
> 
> Dear Drs,
> I tried to calculating the Hubbard U of zinc in ZnO
> using the "standard" pw.x file
> but got such error message:
>   
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from set_hubbard_l : error #         1
>      pseudopotential not yet inserted
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>  
>      stopping ...
> 
> I found some discussion about this error in the
> forum. Maybe the reason is that
> elements oxygen and zinc are not included in the
> table in source files:
> set_hubbard_u.f90 and tabd.f90. So I set up the
> variables as: for zinc
> Hubbard_l=2, occ_loc=10 and for oxygen Hubbard_l=1,
> occ_loc=4. Right or wrong?  
>     Best wishes
> 
>                               Shujun Hu
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


		
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From giannozz at nest.sns.it  Sat Apr  9 17:15:55 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Sat, 9 Apr 2005 17:15:55 +0200
Subject: [Pw_forum] Erro in cdiagh or cdiaghg
In-Reply-To: <42563D68.000007.13463@ariel.yandex.ru>
References: <42563D68.000007.13463@ariel.yandex.ru>
Message-ID: <200504091715.55394.giannozz@nest.sns.it>

On Friday 08 April 2005 10:14, Sergey Lisenkov wrote:

> I got an error 'in cdiagh or cdiaghg'. Following the manual, I use 
> 'cg'  algoritm, but the error was the same. From 'diis' algoritm I got:
> [...]
>       from diis_step : error #         1 
>       negative norm in S

if all diagonalization algorithms have a problem, you either have
some weird input data, or bad pseudopotentials

Paolo


From giannozz at nest.sns.it  Sat Apr  9 17:26:59 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Sat, 9 Apr 2005 17:26:59 +0200
Subject: [Pw_forum] Some problems for lambda.x
In-Reply-To: <20050406124936.44374.qmail@web31104.mail.mud.yahoo.com>
References: <20050406124936.44374.qmail@web31104.mail.mud.yahoo.com>
Message-ID: <200504091726.59837.giannozz@nest.sns.it>

On Wednesday 06 April 2005 14:49, Shihn Lun wrote:

> I wanted to perform 'lambda.x' to obtain electron-phonon
> coupling information. But I got error messages,'NaN',
> in my output files.

as Eyvaz correctly observed, negative values of omega^2 at 
some q (likely at q=0) will yield a 'Not a Number' as a consequence
of a sqrt(omega^2) performed in the code. This is obviously a bug
and will be fixed. Note that the code is not really sophisticated and
may occasionally fail to give accurate results or even to work at all. 
Also note that the convergence of electron-phonon interaction
coefficients requires a lot of patience.

Paolo



From giannozz at nest.sns.it  Sat Apr  9 17:36:29 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Sat, 9 Apr 2005 17:36:29 +0200
Subject: [Pw_forum] Convergence threshold
In-Reply-To: <Pine.LNX.4.61.0504071955160.21825@shannon-01.sissa.it>
References: <42541CA0.000002.15388@ariel.yandex.ru> <4254EC6C.000002.24146@tide.yandex.ru> <Pine.LNX.4.61.0504071955160.21825@shannon-01.sissa.it>
Message-ID: <200504091736.29690.giannozz@nest.sns.it>

On Thursday 07 April 2005 20:03, Carlo Sbraccia wrote:

> when you do a structural relaxation (as, I think, you are doing) the
> convergence threshold is set automatically by the algorithm according 
> to the level of convergence achieved in the structural relaxation

I just noticed that once upon a time the (updated) convergence threshold 
was printed at each scf step, but it isn't any longer

Paolo 



From marzari at MIT.EDU  Sun Apr 10 04:03:46 2005
From: marzari at MIT.EDU (Nicola Marzari)
Date: Sat, 09 Apr 2005 22:03:46 -0400
Subject: [Pw_forum] Compensating jellium charge
In-Reply-To: <200504080608.j3868WnQ015322@ns.isp.nsc.ru>
References: <200504080608.j3868WnQ015322@ns.isp.nsc.ru>
Message-ID: <42588982.5070501@mit.edu>


Dear Alex,


Sec 3.2 of the following article could be a starting point
http://www.fz-juelich.de/nic-series/Volume1/marx.pdf

This is in general a very good and detailed reference on
plane-wave ab-initio codes, although it does not refer
specifically to PWSCF (still, most codes are remarkably
similar in their conceptual framework).

Ref. 224 (Galli and Pasquarello) from the paper above is
another standard reference for Ewald details - in particular,
it describes closely the electrostatics of the
CP code in the v-Espresso distribution.

Another paper you might want to look at is the
Makov Payne PRB of 1995.

One thing to keep in mind is that the compensating jellium
background is not truly an additional term inserted by hand
when the system is charged - divergencies are not
there to begin with, and so you need to make sure
you understand well what was removed, and what is left,
and what to do with it.

Particular care needs to be taken if you compare the energies
of systems that have different total charge.

Best wishes,

			nicola



Alexander Shaposhnikov wrote:

> Hello to all,
> 
>  
> 
> In ?input_pw?  I have found  a rather terse information that in case of 
> charged system
> 
> ?A compensating jellium background is inserted to remove divergencies if 
> the cell is not neutral?
> 
>  
-- 
---------------------------------------------------------------------
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758  fax 617.2586534  marzari at mit.edu  http://nnn.mit.edu


From hushujun at mail.sdu.edu.cn  Sun Apr 10 05:31:24 2005
From: hushujun at mail.sdu.edu.cn (Shujun Hu)
Date: Sun, 10 Apr 2005 11:31:24 +0800
Subject: [Pw_forum] About calculating Hubbard U of Zinc in ZnO
Message-ID: <313103884.00775@mail.sdu.edu.cn>

Dear Dr. Isaev,
Thanks for your reply. There is indeed an extra error after I have corrected the
set_hubbard_u.f90. It is just due to the insuffecient information about zinc in
the source file: tabd.f90. So I corrected such file also. It is done. I mean I
donnt know whether the correction metioned in my precious comment is right. Indeed
strong correlation is important for ZnO, especially in the case of nanocrystal.
Hubbard U can correct the overestimation of d-band energy in ZnO. I am
appreciative of your reply.

    Best wishes

                              Shujun Hu





From giannozz at nest.sns.it  Sun Apr 10 21:55:20 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Sun, 10 Apr 2005 19:55:20 +0000
Subject: [Pw_forum] Compensating jellium charge
In-Reply-To: <42588982.5070501@mit.edu>
References: <200504080608.j3868WnQ015322@ns.isp.nsc.ru> <42588982.5070501@mit.edu>
Message-ID: <200504101955.20401.giannozz@nest.sns.it>

On Sunday 10 April 2005 02:03, Nicola Marzari wrote:

> Ref. 224 (Galli and Pasquarello) from the paper above is
> another standard reference for Ewald details - in particular,
> it describes closely the electrostatics of the
> CP code in the v-Espresso distribution.

note however that the various Car-Parrinello codes use a somewhat
different (but of course equivalent) approach to the divergent
electrostatic terms with respect to PWscf. I put some notes 
(additions and corrections are VERY welcome) here:
http://web1.sns.it/~giannozz/public/ewald.tex and
http://web1.sns.it/~giannozz/public/ewald.pdf . These refer to 
the neutral case, first in PWscf, then in CP/FPMD. 

In the case of a charged supercell, one simply calculates all 
G=0 energy and potential terms as for a neutral system 
whose ionic charge is given by the sum of the ionic charges
of the atoms.

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From giannozz at nest.sns.it  Sun Apr 10 22:03:14 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Sun, 10 Apr 2005 20:03:14 +0000
Subject: [Pw_forum] about CP.x ,example23
In-Reply-To: <Pine.LNX.4.44.0504080845270.9104-100000@yello.theochem.ruhr-uni-bochum.de>
References: <Pine.LNX.4.44.0504080845270.9104-100000@yello.theochem.ruhr-uni-bochum.de>
Message-ID: <200504102003.14880.giannozz@nest.sns.it>

On Friday 08 April 2005 07:11, Axel Kohlmeyer wrote:

> if you then look back into the Doc directory (like i did after
> i wrote the text above), you'll probably see a file named
> README.WANNIER which should explain the contents use 
> of that file in more detail.

actually in the current "stable" version of Espresso (i.e. the
one that is available from the web) the README.WANNIER file 
is in a strange place, in the PP/ directory. It has been moved
to where it belongs, i.e. to Doc/, in the CVS version and in
the soon-to-be-released next "stable" version

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From giannozz at nest.sns.it  Mon Apr 11 11:41:32 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 11 Apr 2005 09:41:32 +0000
Subject: [Pw_forum] Phonon partial DOS
In-Reply-To: <1112861731.1987.8.camel@pok108.ha2.agh.edu.pl>
References: <20050407052501.20691.75708.Mailman@democritos.sissa.it> <1112861731.1987.8.camel@pok108.ha2.agh.edu.pl>
Message-ID: <200504110941.32956.giannozz@nest.sns.it>

On Thursday 07 April 2005 08:15, Bartek Wiendlocha wrote:

> I'd like to calculate the partial phonon DOS (associated with specific
> atom in the unit cell). I wonder if someone has written a code for
> calculating it, and want to share with others?

the implementation with gaussian broadening should be trivial;
If one wants better-looking pictures, however, tetrahedra are 
needed. The following should apply as well to this case:
http://www.democritos.it/pipermail/pw_forum/2004-August/001203.html

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From bwiendlocha at interia.pl  Mon Apr 11 13:23:38 2005
From: bwiendlocha at interia.pl (Bartek Wiendlocha)
Date: Mon, 11 Apr 2005 13:23:38 +0200
Subject: [Pw_forum] force constants file
In-Reply-To: <20040117063528.31327.93803.Mailman@democritos.sissa.it>
References: <20040117063528.31327.93803.Mailman@democritos.sissa.it>
Message-ID: <1113218616.2018.57.camel@pok108.ha2.agh.edu.pl>

Hello,

Could Anyone help me and write a (detailed..) description of the force
constants file, generated with q2r (usually *.fc)?
for ex.: (metallic system)
------------
  2    3  4  5.6370000  0.0000000  1.0870000  0.0000000  0.0000000
0.0000000 --> lattice

           1  'Al '  -> atoms  24588.6885119930 -> ??
           2  'B  '  -> atoms  9851.88001536857 -> ??
    1    1      0.0000000      0.0000000      0.0000000 -> positions
    2    2      0.5000000      0.2886751      0.5435000
    3    2      0.0000000      0.5773503      0.5435000

 F
   8   8   8  -> grid size
   1   1   1   1  --> ??
   1   1   1  --> ?? 1.56778730300E-01 --> force constant, but for which
atoms?
   2   1   1  -2.70214755142E-02
.....etc...
-----------------

are the force constants divided by mass ? How to find the distance in
real space (or the number of nearest neighbours) up to which the FC are
calculated?
I need these information to calculate the inverse force constant matrix
(I think so..).

Thanks for help,
Bartek


------------------------------------------------------------------
Jan Pawel II 1920 - 2005
http://link.interia.pl/f1871 



From hushujun at mail.sdu.edu.cn  Mon Apr 11 17:17:48 2005
From: hushujun at mail.sdu.edu.cn (Shujun Hu)
Date: Mon, 11 Apr 2005 23:17:48 +0800
Subject: [Pw_forum] About calculating Hubbard U of Zinc in ZnO
Message-ID: <313232668.12652@mail.sdu.edu.cn>

Dear Drs,
There are some difficulties for me to run the configure with MPICH version-1.2.6.
After installing the MPI, system cannt find mpif90 with following message during
configure process:

checking for mpif90... no

Although configuration is successful and i can compile the whole package, parallel
environment is not attached during the configuration, as such information appeared
at the end:
 
----------------------------------------------
Parallel environment not detected
this program will run in single-processor mode
----------------------------------------------

So I set up the path using such command:

export PATH=/home/neshque/mpich2/bin:$PATH

Then system found the mpif90, but the configuration failed.

......
[root at localhost espresso]#  ./configure LIBDIRS="/opt/intel/mkl721/lib/32"
--enable-shared
checking build system type... i686-pc-linux-gnu
checking architecture... linux32
checking for mpif90... mpif90
checking for Fortran 77 compiler default output file name... configure: error:
Fortran 77 compiler cannot create executables
See `config.log' for more details.

I am sure there is an error for the path setting. But I donnt where and how to do.
Please guide me for a solution.
    Best wishes

                              Shujun Hu







From hushujun at mail.sdu.edu.cn  Mon Apr 11 17:22:57 2005
From: hushujun at mail.sdu.edu.cn (Shujun Hu)
Date: Mon, 11 Apr 2005 23:22:57 +0800
Subject: [Pw_forum] Wrong title of the above message!!!!!!!!!!!!!!!!!
Message-ID: <313232977.15021@mail.sdu.edu.cn>

Error during the configuration with MPICH




From proffess at yandex.ru  Mon Apr 11 16:49:04 2005
From: proffess at yandex.ru (Sergey Lisenkov)
Date: Mon, 11 Apr 2005 18:49:04 +0400 (MSD)
Subject: [Pw_forum] Intensive load of cpu, mpich during pw.x or not?
Message-ID: <425A8E60.000003.15814@soapbox.yandex.ru>

Dear PWscf authors and users,

I would like to ask from authors and other developers a little more information about running PWscf code in parallel. I use our new IBM cluster with MPICH-1.2.6 (GM) and Myrinet with gm driver (2.0.15). During different runs of the pw.x and after that when the code is finished, gm mapper on different nodes was killed. Our system people said that the problem is pw.x. I don't believe in that, because an average load of memory on each node is around 15%, no more. But they told me if the code writes a set of files (each processor writes), so thereis a intensive load network, very intensively uses a local disks (or GPFS server). Because in general I run 4-5 pw.x (in total 200 processors) there are some problems on the cluster. And I want to know is it really pw.x a source of the problems?

I wondering how frequently pw.x writes/reads data to/from the disks, how intensively it uses mpi?

All hints and suggestions are welcome.

 Best wishes,
   Sergey


From g.ballabio at cineca.it  Mon Apr 11 16:54:18 2005
From: g.ballabio at cineca.it (Gerardo Ballabio)
Date: Mon, 11 Apr 2005 16:54:18 +0200 (MEST)
Subject: [Pw_forum] Error during the configuration with MPICH
In-Reply-To: <313232668.12652@mail.sdu.edu.cn> (from
	hushujun@mail.sdu.edu.cn on Mon Apr 11 17:17:48 2005)
References: <313232668.12652@mail.sdu.edu.cn>
Message-ID: <1113231257l.17269l.1l@nb-ballabio.cineca.it>

On 04/11/05 17:17:48, Shujun Hu wrote:
> [root at localhost espresso]#  ./configure
> LIBDIRS="/opt/intel/mkl721/lib/32"
> --enable-shared
> checking build system type... i686-pc-linux-gnu
> checking architecture... linux32
> checking for mpif90... mpif90
> checking for Fortran 77 compiler default output file name...
> configure: error:
> Fortran 77 compiler cannot create executables
> See `config.log' for more details.

What version of Espresso are you using?
Many HPC machines are configured so as to disable execution of  
parallel programs from the command line (you have to run them through  
a batch queue). If I remember correctly, the "configure" in the  
stable version (2.1.2) will fail in this case. The "configure" in the  
most recent development version (accessible from anonymous CVS, see  
file "README.cvs") has a workaround for that.

If the problem is not solved this way, it is possible that your MPICH  
environment isn't configured properly. Does your mpif90 actually  
work? Please try compiling some simple program with it.

Gerardo

P.S. you need not be root to compile Espresso.



From sbraccia at sissa.it  Tue Apr 12 09:09:06 2005
From: sbraccia at sissa.it (Carlo Sbraccia)
Date: Tue, 12 Apr 2005 09:09:06 +0200 (CEST)
Subject: [Pw_forum] Convergence threshold
In-Reply-To: <200504091736.29690.giannozz@nest.sns.it>
References: <42541CA0.000002.15388@ariel.yandex.ru> <4254EC6C.000002.24146@tide.yandex.ru>
 <Pine.LNX.4.61.0504071955160.21825@shannon-01.sissa.it>
 <200504091736.29690.giannozz@nest.sns.it>
Message-ID: <Pine.LNX.4.61.0504120905020.13981@shannon-02.sissa.it>

On Sat, 9 Apr 2005, Paolo Giannozzi wrote:

> On Thursday 07 April 2005 20:03, Carlo Sbraccia wrote:
>
>> when you do a structural relaxation (as, I think, you are doing) the
>> convergence threshold is set automatically by the algorithm according
>> to the level of convergence achieved in the structural relaxation
>
> I just noticed that once upon a time the (updated) convergence threshold
> was printed at each scf step, but it isn't any longer

During a bfgs relaxation the (updated) convergence threshold is printed at 
each ionic step as "new conv_thr  = ....", just after the information 
about trust_radius.

carlo


From shaposh at isp.nsc.ru  Tue Apr 12 12:38:20 2005
From: shaposh at isp.nsc.ru (Alexander Shaposhnikov)
Date: Tue, 12 Apr 2005 17:38:20 +0700
Subject: [Pw_forum] Number of digits for bands
Message-ID: <200504121038.j3CAcAS1003717@ns.isp.nsc.ru>

Hello all.

 

I have a question for PWscf developers: is it possible and how to increase
the number of decimal digits printed for bands energies (currently 4)? I
need at least one more for the evaluation of effective masses.

 

Best regards,

Alexander Shaposhnikov

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From g.ballabio at cineca.it  Tue Apr 12 12:49:11 2005
From: g.ballabio at cineca.it (Gerardo Ballabio)
Date: Tue, 12 Apr 2005 12:49:11 +0200 (MEST)
Subject: [Pw_forum] Number of digits for bands
In-Reply-To: <200504121038.j3CAcAS1003717@ns.isp.nsc.ru> (from
	shaposh@isp.nsc.ru on Tue Apr 12 12:38:20 2005)
References: <200504121038.j3CAcAS1003717@ns.isp.nsc.ru>
Message-ID: <1113302950l.10236l.0l@nb-ballabio.cineca.it>

On 04/12/05 12:38:20, Alexander Shaposhnikov wrote:
> I have a question for PWscf developers: is it possible and how to
> increase
> the number of decimal digits printed for bands energies (currently
> 4)? I
> need at least one more for the evaluation of effective masses.

Not by any input parameter that I know of. You have to edit the code.

Please also note that you may print how many digits you want, but  
they'll be meaningless beyond some point that depends on the  
convergence threshold. I suggest that you do some tests with  
different thresholds before trusting the results.

Gerardo



From baroni at sissa.it  Tue Apr 12 12:48:58 2005
From: baroni at sissa.it (Stefano Baroni)
Date: Tue, 12 Apr 2005 12:48:58 +0200
Subject: [Pw_forum] Number of digits for bands
In-Reply-To: <200504121038.j3CAcAS1003717@ns.isp.nsc.ru>
References: <200504121038.j3CAcAS1003717@ns.isp.nsc.ru>
Message-ID: <8cbaf8207e95ff446ddc717c3f79897a@sissa.it>

Easy done: just change the relevant format in write(stdout,xxx) 
instruction

S.

On Apr 12, 2005, at 12:38 PM, Alexander Shaposhnikov wrote:

> Hello all.
>
> ?
>
> I have a question for PWscf developers: is it possible and how to 
> increase the number of decimal digits printed for bands energies 
> (currently 4)? I need at least one more for the evaluation of 
> effective masses.
>
> ?
>
> Best regards,
>
> Alexander Shaposhnikov
>
---
Stefano Baroni    ---  SISSA  &  DEMOCRITOS National Simulation Center
via Beirut 2-4 34014 Trieste Grignano / 
[+39] 040 3787 406 (tel) -528 
(fax)

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
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From aaron at chips.ncsu.edu  Wed Apr 13 15:41:38 2005
From: aaron at chips.ncsu.edu (aaron at chips.ncsu.edu)
Date: Wed, 13 Apr 2005 09:41:38 -0400 (EDT)
Subject: [Pw_forum] try smd in espresso?
In-Reply-To: <Pine.LNX.4.61.0504120905020.13981@shannon-02.sissa.it>
Message-ID: <Pine.LNX.4.44.0504130935500.28929-100000@chips.ncsu.edu>

Hi,

I want to try a smd calculation.  I would like to start with a template,
but I did not find an example.  I would like to ask: 1). Does anyone
have one to share? - OR - 2). Is it simple to go from a neb job input to 
smd?

Thanks in advance,

Aaron




From gmatteo at gmail.com  Wed Apr 13 18:06:37 2005
From: gmatteo at gmail.com (matteo giantomassi)
Date: Wed, 13 Apr 2005 18:06:37 +0200
Subject: [Pw_forum] electron-phonon and ultrasoft pseudopotentials
Message-ID: <48ebc996050413090631b370d5@mail.gmail.com>

Dear PWscf authors and users,

I'm a new Pwscf user  and I would like to make a  calculation with
ultrasoft pseudopotentials.
What  calculations with US-PPs are not implemented in PWscf-2.1.2: 
for example, can I use ultrasoft-pseudopotentials to calculate 
the electron-phonon coefficients in metals?
 
Best regards
Matteo


From giannozz at nest.sns.it  Wed Apr 13 20:14:34 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 13 Apr 2005 18:14:34 +0000
Subject: [Pw_forum] force constants file
In-Reply-To: <1113218616.2018.57.camel@pok108.ha2.agh.edu.pl>
References: <20040117063528.31327.93803.Mailman@democritos.sissa.it> <1113218616.2018.57.camel@pok108.ha2.agh.edu.pl>
Message-ID: <200504131814.34784.giannozz@nest.sns.it>

On Monday 11 April 2005 11:23, Bartek Wiendlocha wrote:

> Could Anyone help me and write a (detailed..) description of the 
> force constants file

A description, maybe. A detailed one (or even an accurate one),
unlikely.

>   2    3  4  5.6370000  0.0000000  1.0870000  0.0000000  0.0000000
> 0.0000000 --> lattice

number of types, number of atoms in the cell, type of lattice,
lattice parameters

>            1  'Al '  -> atoms  24588.6885119930 -> ??

type #, label, atomic mass in a.u.

>            2  'B  '  -> atoms  9851.88001536857 -> ??

>     1    1      0.0000000      0.0000000      0.0000000 -> positions
>     2    2      0.5000000      0.2886751      0.5435000
>     3    2      0.0000000      0.5773503      0.5435000

atom #, type #, positions in the cell in a0 units

>  F

T if the file contains epsilon and Z*, F otherwise

>    8   8   8  -> grid size

n1 n2 n3, defining the grid of q-points in the Brillouin Zone and 
the side of the R-space supercell used to calculate the Fourier 
transform. The latter is n1*tau1, n2*tau2, n3*tau3, where 
tau1, tau2, tau3 are the primitive translations of the lattice

>    1   1   1   1  --> ??

indices: i,j,na,nb (polarization1 , polarization 2, atom 1 , atom 2)

>    1   1   1  --> ?? 1.56778730300E-01 --> force constant, but for which
> atoms?

m1 m2 m3  force_constant(m1,m2,m3,i,j,na,nb) 
where m1=1,...,n1, m2=1,...,n2, m3=1,...,n3, define a lattice vector R:
   R = (m1-1)*tau1 + (m2-1)*tau2 + (m3-1)*tau3
(if m1-1 > n1/2 and so on, refold m1-1 => m1-1-n1 and so on)
So: force on atom na in direction i, when moving atom nb in direction j,
in a cell that is R far away

> are the force constants divided by mass ?

no

> How to find the distance in real space (or the number of nearest 
> neighbours) up to which the FC are calculated?

see above: approx. n1/2, n2/2, n3/2 unit cells in the three directions

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From ykanai at Princeton.EDU  Wed Apr 13 19:16:03 2005
From: ykanai at Princeton.EDU (Yosuke Kanai)
Date: Wed, 13 Apr 2005 13:16:03 -0400
Subject: [Pw_forum] try smd in espresso?
References: <Pine.LNX.4.44.0504130935500.28929-100000@chips.ncsu.edu>
Message-ID: <425D53D3.5090102@princeton.edu>

Dear Aaron

The example for smd option in CP code is not yet in the official 
"stable" version.
I can send you an example file which I prepared for ESPRESSO v2.1 if you 
want.
Going from NEB to SM is simple. In SMD case, optimizing the MEP is done in
CP fashion. I have not had time to prepare some documentation on how to 
use it, but
I will soon do that.

Yosuke


>
>I want to try a smd calculation.  I would like to start with a template,
>but I did not find an example.  I would like to ask: 1). Does anyone
>have one to share? - OR - 2). Is it simple to go from a neb job input to 
>smd?
>
>Thanks in advance,
>
>Aaron
>
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>  
>





From giannozz at nest.sns.it  Wed Apr 13 21:30:04 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 13 Apr 2005 19:30:04 +0000
Subject: [Pw_forum] try smd in espresso?
In-Reply-To: <425D53D3.5090102@princeton.edu>
References: <Pine.LNX.4.44.0504130935500.28929-100000@chips.ncsu.edu> <425D53D3.5090102@princeton.edu>
Message-ID: <200504131930.04651.giannozz@nest.sns.it>

On Wednesday 13 April 2005 17:16, Yosuke Kanai wrote:

> The example for smd option in CP code is not yet in the official
> "stable" version.

it will be in a few days. It is example 26 here:
http://web1.sns.it/~giannozz/pw/espresso-2.1.3.tar.gz

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From alcantar at phys.ksu.edu  Wed Apr 13 21:40:59 2005
From: alcantar at phys.ksu.edu (Alcantara Ortigoza, Marisol)
Date: Wed, 13 Apr 2005 14:40:59 -0500
Subject: [Pw_forum] Recurring problem when starting "from_scratch" with pw.x
Message-ID: <F0712C28C5E30740A5F81252A97E6F32148B8F@isis.phys.ksu.edu>

Dear all, 

I am having problems when trying to do 'scf' calculations starting from
"scratch". Strangely, if I restart a calculation, either 'rx' or 'scf',
where the starting potential and wavefunctions are copied from old
files, then there is no problem. 

To test pw.x and to track the problem I tried to do a 'scf' using an old
input file (I know worked perfectly two weeks ago), I just change the
output directory. But again, it presents same error again and again.
These are input file, output file and error file:

Please let me know how to solve this problem.

Thank you very much

Marisol Alcantara Ortigoza.

=================================INPUT
FILE==============================================

 &control
    title = ' Cu 100 9 layers +  9 vacuum '
    calculation = 'scf'
    restart_mode = 'from_scratch',
    tprnfor = .TRUE.,
    prefix = 'cu100'
    pseudo_dir='/home/ac/akara/scratch/alcantara/ncu100gga/',
    outdir='/home/ac/akara/scratch/alcantara/test/'
 /
 &system
    ibrav= 0, celldm(1) = 6.9423,
    nat=9, ntyp=1,
    ecutwfc = 30.0,
    ecutrho = 360.0,
    occupations='smearing', smearing='methfessel-paxton', degauss=0.05
 /
 &electrons
    conv_thr =  1.0d-8
    mixing_beta = 0.1
    startingpot = 'atomic'
    startingwfc = 'atomic'
 /
ATOMIC_SPECIES
 Cu 63.546  Cu.pbe-d-rrkjus.UPF
ATOMIC_POSITIONS {alat}
Cu       0.000000000   0.000000000   0.008682351
Cu       0.000000000   0.500000000   0.494857015
Cu       0.000000000   0.000000000   0.998341606
Cu       0.000000000   0.500000000   1.499013527
Cu       0.000000000   0.000000000   2.000000000
Cu       0.000000000   0.500000000   2.500986473
Cu       0.000000000   0.000000000   3.001658394
Cu       0.000000000   0.500000000   3.505142985
Cu       0.000000000   0.000000000   3.991317649
K_POINTS {automatic}
 15 15 01 0 0 0
CELL_PARAMETERS {cubic}
  0.5 0.5 0.0
 -0.5 0.5 0.0
  0.0 0.0 8.0

========================================================================
==================

     Program PWSCF     v.2.1.2  starts ...
     Today is 12Apr2005 at 17: 3:55

     Parallel version (MPI)

     Number of processors in use:      16
     R & G space division:  nprocp =   16

     Ultrasoft (Vanderbilt) Pseudopotentials

     Current dimensions of program pwscf are:
     ntypx =10   npk =40000  lmax = 3
     nchix = 6  ndmx = 2000  nbrx =14 nqfx = 8

     Planes per process (thick) : nr3 =360 npp =  23 ncplane =  900

     Planes per process (smooth): nr3s=200 npps=  13 ncplanes=  324

 Pool       (dense grid)      (smooth grid)   (wavefct grid)
  1     23     43   9635   13     14   1856    5    375
  2     23     43   9635   13     14   1850    4    336
  3     23     43   9637   13     14   1852    4    336
  4     23     43   9645   13     14   1858    4    336
  5     23     43   9635   13     14   1858    4    336
  6     23     43   9645   13     15   1857    4    336
  7     23     42   9624   13     15   1865    4    336
  8     23     42   9616   13     15   1845    4    334
  9     22     43   9637   12     15   1847    4    334
 10     22     42   9616   12     15   1865    5    375
 11     22     42   9616   12     15   1863    5    375
 12     22     42   9618   12     15   1863    5    373
 13     22     42   9618   12     15   1865    5    373
 14     22     42   9618   12     14   1858    4    332
 15     22     43   9667   12     14   1854    4    332
 16     22     43   9633   12     15   1841    4    328
  0    360    681 154095  200    233  29697   69   5547


     Title:
      Cu 100 9 layers +  9 vacuum


     bravais-lattice index     =            0
     lattice parameter (a_0)   =       6.9423  a.u.
     unit-cell volume          =    1338.3513 (a.u.)^3
     number of atoms/cell      =            9
     number of atomic types    =            1
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     360.0000  Ry
     convergence threshold     =      1.0E-08
     beta                      =       0.1000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE (1434)
     iswitch =  0

     celldm(1)=   6.942300  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = (  0.500000  0.500000  0.000000 )
               a(2) = ( -0.500000  0.500000  0.000000 )
               a(3) = (  0.000000  0.000000  8.000000 )

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  1.000000  1.000000  0.000000 )
               b(2) = ( -1.000000  1.000000  0.000000 )
               b(3) = (  0.000000  0.000000  0.125000 )


     PSEUDO 1 is Cu (US)    zval = 11.0   lmax= 2   lloc= 0
     Version   0  0  0 of US pseudo code
     Using log mesh of   899 points
     The pseudopotential has  3 beta functions with:
                l(1) =   2
                l(2) =   2
                l(3) =   1
     Q(r) pseudized with  0 coefficients,  rinner =    0.000   0.000
0.000
                                                       0.000   0.000

     atomic species   valence    mass     pseudopotential
        Cu            11.00    63.54600     Cu( 1.00)

     16 Sym.Ops. (with inversion)


   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           Cu  tau(  1) = (   0.0000000   0.0000000
0.0086824  )
         2           Cu  tau(  2) = (   0.0000000   0.5000000
0.4948570  )
         3           Cu  tau(  3) = (   0.0000000   0.0000000
0.9983416  )
         4           Cu  tau(  4) = (   0.0000000   0.5000000
1.4990135  )
         5           Cu  tau(  5) = (   0.0000000   0.0000000
2.0000000  )
         6           Cu  tau(  6) = (   0.0000000   0.5000000
2.5009865  )
         7           Cu  tau(  7) = (   0.0000000   0.0000000
3.0016584  )
         8           Cu  tau(  8) = (   0.0000000   0.5000000
3.5051430  )
         9           Cu  tau(  9) = (   0.0000000   0.0000000
3.9913176  )

     number of k points=   36  gaussian broad. (ryd)=  0.0500     ngauss
=   1
                       cart. coord. in units 2pi/a_0
        k(   1) = (   0.0000000   0.0000000   0.0000000), wk =
0.0088889
        k(   2) = (  -0.0666667   0.0666667   0.0000000), wk =
0.0355556
        k(   3) = (  -0.1333333   0.1333333   0.0000000), wk =
0.0355556
        k(   4) = (  -0.2000000   0.2000000   0.0000000), wk =
0.0355556
        k(   5) = (  -0.2666667   0.2666667   0.0000000), wk =
0.0355556
        k(   6) = (  -0.3333333   0.3333333   0.0000000), wk =
0.0355556
        k(   7) = (  -0.4000000   0.4000000   0.0000000), wk =
0.0355556
        k(   8) = (  -0.4666667   0.4666667   0.0000000), wk =
0.0355556
        k(   9) = (   0.0000000   0.1333333   0.0000000), wk =
0.0355556
        k(  10) = (  -0.0666667   0.2000000   0.0000000), wk =
0.0711111
        k(  11) = (  -0.1333333   0.2666667   0.0000000), wk =
0.0711111
        k(  12) = (  -0.2000000   0.3333333   0.0000000), wk =
0.0711111
        k(  13) = (  -0.2666667   0.4000000   0.0000000), wk =
0.0711111
        k(  14) = (  -0.3333333   0.4666667   0.0000000), wk =
0.0711111
        k(  15) = (  -0.4000000   0.5333333   0.0000000), wk =
0.0711111
        k(  16) = (   0.0000000   0.2666667   0.0000000), wk =
0.0355556
        k(  17) = (  -0.0666667   0.3333333   0.0000000), wk =
0.0711111
        k(  18) = (  -0.1333333   0.4000000   0.0000000), wk =
0.0711111
        k(  19) = (  -0.2000000   0.4666667   0.0000000), wk =
0.0711111
        k(  20) = (  -0.2666667   0.5333333   0.0000000), wk =
0.0711111
        k(  21) = (  -0.3333333   0.6000000   0.0000000), wk =
0.0711111
        k(  22) = (   0.0000000   0.4000000   0.0000000), wk =
0.0355556
        k(  23) = (  -0.0666667   0.4666667   0.0000000), wk =
0.0711111
        k(  24) = (  -0.1333333   0.5333333   0.0000000), wk =
0.0711111
        k(  25) = (  -0.2000000   0.6000000   0.0000000), wk =
0.0711111
        k(  26) = (  -0.2666667   0.6666667   0.0000000), wk =
0.0711111
        k(  27) = (   0.0000000   0.5333333   0.0000000), wk =
0.0355556
        k(  28) = (  -0.0666667   0.6000000   0.0000000), wk =
0.0711111
        k(  29) = (  -0.1333333   0.6666667   0.0000000), wk =
0.0711111
        k(  30) = (  -0.2000000   0.7333333   0.0000000), wk =
0.0711111
        k(  31) = (   0.0000000   0.6666667   0.0000000), wk =
0.0355556
        k(  32) = (  -0.0666667   0.7333333   0.0000000), wk =
0.0711111
        k(  33) = (  -0.1333333   0.8000000   0.0000000), wk =
0.0711111
        k(  34) = (   0.0000000   0.8000000   0.0000000), wk =
0.0355556
        k(  35) = (  -0.0666667   0.8666667   0.0000000), wk =
0.0711111
        k(  36) = (   0.0000000   0.9333333   0.0000000), wk =
0.0355556

     G cutoff =  439.4905  ( 154095 G-vectors)     FFT grid: ( 30,
30,360)
     G cutoff =  146.4968  (  29697 G-vectors)  smooth grid: ( 18,
18,200)

     nbndx  =   236  nbnd   =    59  natomwfc =    54  npwx   =     262
     nelec  =   99.00 nkb   =   117  ngl    =    2724

     Initial potential from superposition of free atoms

  Warning: negative or imaginary starting charge   -35.934602
0.000000  1
     Starting wfc are atomic +   5 random wfc

     total cpu time spent up to now is    179.81 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 ryd     beta=0.10
     Davidson diagonalization (with overlap)
   WARNING:    57 eigenvalues not converged
   WARNING:    56 eigenvalues not converged
   WARNING:    53 eigenvalues not converged
   WARNING:    48 eigenvalues not converged
   WARNING:    32 eigenvalues not converged
   WARNING:    25 eigenvalues not converged


 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
     from c_bands : error #         1
     too many bands are not converged
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%

     stopping ...

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
     from c_bands : error #         1
     too many bands are not converged
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%

     stopping ...


 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
     from c_bands : error #         1
     too many bands are not converged
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%

     stopping ...

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
     from c_bands : error #         1
     too many bands are not converged
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%

     stopping ...
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
     from c_bands : error #         1
     too many bands are not converged
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%

     stopping ...

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
     from c_bands : error #         1
     too many bands are not converged
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%

     stopping ...


 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
     from c_bands : error #         1
     too many bands are not converged
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%

     stopping ...

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
     from c_bands : error #         1
     too many bands are not converged
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%

     stopping ...

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
     from c_bands : error #         1
     too many bands are not converged
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%

     stopping ...

 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
     from c_bands : error #         1
     too many bands are not converged
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%

     stopping ...
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
     from c_bands : error #         1
     too many bands are not converged
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%

     stopping ...
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
     from c_bands : error #         1
     too many bands are not converged
 
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%

     stopping ...

========================================================================
========================================= ERROR
FILE========================================================

[8] MPI Abort by user Aborting program !
[8] Aborting program!
[9] MPI Abort by user Aborting program !
[9] Aborting program!
[13] MPI Abort by user Aborting program !
[13] Aborting program!
[3] MPI Abort by user Aborting program !
[3] Aborting program!
[7] MPI Abort by user Aborting program !
[7] Aborting program!
[6] MPI Abort by user Aborting program !
[6] Aborting program!
[12] MPI Abort by user Aborting program !
[12] Aborting program!
[2] MPI Abort by user Aborting program !
[2] Aborting program!
[5] MPI Abort by user Aborting program !
[4] MPI Abort by user Aborting program !
[5] Aborting program!
[4] Aborting program!
[10] MPI Abort by user Aborting program !
[10] Aborting program!
[11] MPI Abort by user Aborting program !
[11] Aborting program!

========================================================================
==================



From giannozz at nest.sns.it  Thu Apr 14 11:28:36 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 14 Apr 2005 09:28:36 +0000
Subject: [Pw_forum] Recurring problem when starting "from_scratch" with pw.x
In-Reply-To: <F0712C28C5E30740A5F81252A97E6F32148B8F@isis.phys.ksu.edu>
References: <F0712C28C5E30740A5F81252A97E6F32148B8F@isis.phys.ksu.edu>
Message-ID: <200504140928.36065.giannozz@nest.sns.it>

On Wednesday 13 April 2005 19:40, Alcantara Ortigoza, Marisol wrote:

> ? ? ?Initial potential from superposition of free atoms
>
> ? Warning: negative or imaginary starting charge ? -35.934602 0.000000 ?1

doesn't look good. If the starting charge is messed up, and maybe
starting wavefunctions as well (both are calculated from atomic
data contained in the pseudopotential file) the first diagonalization 
may have trouble in converging

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From gn203 at hermes.cam.ac.uk  Thu Apr 14 11:34:55 2005
From: gn203 at hermes.cam.ac.uk (Gana Natarajan)
Date: Thu, 14 Apr 2005 10:34:55 +0100 (BST)
Subject: [Pw_forum] Raman calculation using gamma point
In-Reply-To: <200504140928.36065.giannozz@nest.sns.it>
References: <F0712C28C5E30740A5F81252A97E6F32148B8F@isis.phys.ksu.edu>
 <200504140928.36065.giannozz@nest.sns.it>
Message-ID: <Pine.LNX.4.60.0504141026520.29087@hermes-1.csi.cam.ac.uk>

Hello,
I am trying to calculate the Raman spectrum using the 2n+1 method for a 
small molecule with only the gamma point for k-point sampling.

There are two problems. First the nscf calculation with 'raman' as the 
keyword assumes there are 7 kpoints even though I specified only the 
gamma point in the input file.

Secondly, the raman code exits with this error




%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      from phq_readin : error #         1
      cannot start from pw.x data file using Gamma-point tricks

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%



Gana




Here are the output files:




      Program RAMAN     v.2.1.1  starts ...
      Today is 14Apr2005 at 10:32: 5


      **********************************************
      *  Calculation of the Raman tensor by using  *
      *             the 2n+1 theorem               *
      **********************************************

      Reading file as4s4.save ...
      read complete

      Reading file as4s4.save ...
      read complete

      nbndx  =    22  nbnd   =    22  natomwfc =    32  npwx   =   33438
      nelec  =   44.00 nkb   =    32  ngl    =    2114


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      from phq_readin : error #         1
      cannot start from pw.x data file using Gamma-point tricks

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...
2
-----------------------------------------------------------
nscf output:

    Program PWSCF     v.2.1    starts ...
      Today is 13Apr2005 at 18:43:46

      Ultrasoft (Vanderbilt) Pseudopotentials

      Current dimensions of program pwscf are:
      ntypx =10   npk =40000  lmax = 3
      nchix = 6  ndmx = 2000  nbrx =14 nqfx = 8

      gamma-point specific algorithms are used



      bravais-lattice index     =            1
      lattice parameter (a_0)   =      25.0000  a.u.
      unit-cell volume          =   15625.0000 (a.u.)^3
      number of atoms/cell      =            8
      number of atomic types    =            2
      kinetic-energy cutoff     =      40.0000  Ry
      charge density cutoff     =     160.0000  Ry
      convergence threshold     =      1.0E-10
      beta                      =       0.7000
      number of iterations used =            8  plain     mixing
      Exchange-correlation      =  SLA  PZ   NOGX NOGC (1100)
      iswitch =  0

      celldm(1)=  25.000000  celldm(2)=   0.000000  celldm(3)=   0.000000
      celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

      crystal axes: (cart. coord. in units of a_0)
                a(1) = (  1.000000  0.000000  0.000000 )
                a(2) = (  0.000000  1.000000  0.000000 )
                a(3) = (  0.000000  0.000000  1.000000 )

      reciprocal axes: (cart. coord. in units 2 pi/a_0)
                b(1) = (  1.000000  0.000000  0.000000 )
                b(2) = (  0.000000  1.000000  0.000000 )
                b(3) = (  0.000000  0.000000  1.000000 )


      PSEUDO 1 is As         zval =  5.0   lmax= 1   lloc= 0
      (in numerical form:   525 grid points, xmin =  0.00, dx = 0.0000)

      PSEUDO 2 is S          zval =  6.0   lmax= 1   lloc= 0
      (in numerical form:   475 grid points, xmin =  0.00, dx = 0.0000)

      atomic species   valence    mass     pseudopotential
         As             5.00    74.92000     As( 1.00)
         S              6.00    32.06500     S ( 1.00)

      No symmetry!

    Cartesian axes

      site n.     atom                  positions (a_0 units)
          1           As  tau(  1) = (  -1.1310585  -0.6149882   1.1713734 
)
          2           As  tau(  2) = (   1.6439121   0.6762321  -0.4021337 
)
          3           As  tau(  3) = (  -1.1310684   1.9674461   1.1713849 
)
          4           As  tau(  4) = (  -0.4302165   0.6762313  -1.9404116 
)
          5           S   tau(  5) = (   1.0481002  -0.9552012   0.9718893 
)
          6           S   tau(  6) = (  -1.5723807  -0.9552379  -0.9719943 
)
          7           S   tau(  7) = (   1.0480726   2.3077438   0.9718671 
)
          8           S   tau(  8) = (  -1.5723607   2.3077740  -0.9719750 
)

      number of k points=    7
                        cart. coord. in units 2pi/a_0
         k(   1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000
         k(   2) = (   0.0010000   0.0000000   0.0000000), wk =   0.0000000
         k(   3) = (   0.0000000   0.0010000   0.0000000), wk =   0.0000000
         k(   4) = (   0.0000000   0.0000000   0.0010000), wk =   0.0000000
         k(   5) = (  -0.0010000   0.0000000   0.0000000), wk =   0.0000000
         k(   6) = (   0.0000000  -0.0010000   0.0000000), wk =   0.0000000
         k(   7) = (   0.0000000   0.0000000  -0.0010000), wk =   0.0000000

      G cutoff = 2533.0296  ( 267069 G-vectors)     FFT grid: (108,108,108)

      nbndx  =    88  nbnd   =    22  natomwfc =    32  npwx   =   33438
      nelec  =   44.00 nkb   =    32  ngl    =    2114

      The initial potential is read from file      as4s4.pot
      Starting wfc are atomic

      total cpu time spent up to now is     51.85 secs

      Band Structure Calculation
      Davidson diagonalization with overlap
    WARNING:    21 eigenvalues not converged
    WARNING:    10 eigenvalues not converged
    WARNING:     2 eigenvalues not converged
    WARNING:     1 eigenvalues not converged
    WARNING:     1 eigenvalues not converged
    WARNING:     1 eigenvalues not converged
    WARNING:     6 eigenvalues not converged
    WARNING:     6 eigenvalues not converged
    WARNING:     5 eigenvalues not converged
    WARNING:     5 eigenvalues not converged
    WARNING:     5 eigenvalues not converged
    WARNING:     5 eigenvalues not converged
      ethr =  2.27E-13,  avg # of iterations = 43.0

      total cpu time spent up to now is    939.50 secs

      End of band structure calculation

           k = 0.0000 0.0000 0.0000     band energies (ev):

    -81.7281 -69.8032 -69.5652 -68.7499 -68.3035 -58.5941 -57.4439 -56.4295
    -55.0232 -53.6798 -52.0498 -51.7376 -51.3685 -50.7285 -50.6942 -46.5119
    -46.4414 -45.5423 -41.8052 -41.6101 -41.4442 -41.1883

           k = 0.0010 0.0000 0.0000     band energies (ev):

    -81.8135 -69.9484 -69.6069 -68.7708 -68.2203 -58.5855 -57.5106 -56.4846
    -54.8557 -53.6948 -52.0418 -51.7299 -51.3259 -50.6914 -50.6587 -46.5080
    -46.4362 -45.5451 -41.8021 -41.5957 -41.4405 -41.1953

           k = 0.0000 0.0010 0.0000     band energies (ev):

    -81.6709 -69.8841 -69.5571 -68.7407 -68.3668 -58.6012 -57.4858 -56.4628
    -54.9285 -53.6866 -52.0535 -51.7426 -51.4093 -50.7664 -50.7243 -46.5130
    -46.4440 -45.5264 -41.8046 -41.6036 -41.4468 -41.1645

           k = 0.0000 0.0000 0.0010     band energies (ev):

    -81.7779 -69.8898 -69.5923 -68.7609 -68.2644 -58.5733 -57.4854 -56.4638
    -54.9290 -53.6753 -52.0474 -51.7340 -51.3496 -50.7125 -50.6769 -46.5098
    -46.4329 -45.5810 -41.8067 -41.6218 -41.4438 -41.0034

           k =-0.0010 0.0000 0.0000     band energies (ev):

    -81.6825 -69.7045 -69.5213 -68.7439 -68.3646 -58.6029 -57.3911 -56.3870
    -55.1758 -53.6667 -52.0576 -51.7458 -51.4060 -50.7639 -50.7241 -46.5157
    -46.4464 -45.5394 -41.8082 -41.6251 -41.4476 -41.0284

           k = 0.0000-0.0010 0.0000     band energies (ev):

    -81.8712 -69.7568 -69.5771 -68.7901 -68.1934 -58.5873 -57.4077 -56.4009
    -55.1121 -53.6733 -52.0458 -51.7338 -51.3168 -50.6867 -50.6524 -46.5111
    -46.4384 -45.5578 -41.8058 -41.6167 -41.4415 -41.0124

           k = 0.0000 0.0000-0.0010     band energies (ev):

    -81.6936 -69.7345 -69.5372 -68.7455 -68.3332 -58.6174 -57.4078 -56.4003
    -55.1114 -53.6844 -52.0522 -51.7417 -51.3851 -50.7440 -50.7092 -46.5146
    -46.4487 -45.5010 -41.8038 -41.5991 -41.4446 -40.9939

      Forces acting on atoms (Ry/au):

      atom   1 type  1   force =     0.14042728    0.15921601    1.09357842
      atom   2 type  1   force =     0.44830706    0.31380250   -0.05804306
      atom   3 type  1   force =    -0.17737579   -0.59532097    1.27554776
      atom   4 type  1   force =    -0.01787603   -0.06295173    0.15941767
      atom   5 type  2   force =     0.44740274   -1.43268615   -1.10852928
      atom   6 type  2   force =    -2.51102577   -2.60073973   -0.45287883
      atom   7 type  2   force =     0.44751222    1.63835904   -1.10916873
      atom   8 type  2   force =     1.22262829    2.58032101    0.20007604

      Total force =     5.714003     Total SCF correction =     0.000000

      Writing file     as4s4.save for program phonon

      PWSCF        : 16m 4.22s CPU time

      init_run     :    51.83s CPU
      electrons    :   887.65s CPU
      forces       :     7.56s CPU

      electrons    :   887.65s CPU
      c_bands      :   887.61s CPU
      sum_band     :    17.11s CPU

      c_bands      :   887.61s CPU
      init_us_2    :     3.35s CPU (      28 calls,   0.120 s avg)
      cegterg      :   884.36s CPU (      18 calls,  49.131 s avg)

      sum_band     :    17.11s CPU

      cegterg      :   884.36s CPU (      18 calls,  49.131 s avg)
      h_psi        :   758.70s CPU (     326 calls,   2.327 s avg)
      g_psi        :     4.87s CPU (     301 calls,   0.016 s avg)
      overlap      :    55.12s CPU (     301 calls,   0.183 s avg)
      cdiaghg      :     1.10s CPU (     308 calls,   0.004 s avg)
      update       :    64.89s CPU (     301 calls,   0.216 s avg)
      last         :    29.36s CPU (      55 calls,   0.534 s avg)

      h_psi        :   758.70s CPU (     326 calls,   2.327 s avg)
      init         :     6.90s CPU (     326 calls,   0.021 s avg)
      add_vuspsi   :    18.07s CPU (     326 calls,   0.055 s avg)

      General routines
      cft3         :     0.71s CPU (       3 calls,   0.236 s avg)
      cft3s        :   528.30s CPU (    3855 calls,   0.137 s avg)
      davcio       :     2.25s CPU (      46 calls,   0.049 s avg)




^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
Gana Natarajan
Room 225
Department of Chemistry
Lensfield Road
Cambridge CB2 1EW
United Kingdom
Tel: +44 -(01223) 336 532
Fax: +44- (01223) 336 362

















From breezejd at lsbu.ac.uk  Thu Apr 14 13:54:27 2005
From: breezejd at lsbu.ac.uk (Jonathan Breeze)
Date: Thu, 14 Apr 2005 12:54:27 +0100
Subject: [Pw_forum] dynamical matrices
Message-ID: <200504141254.28059.breezejd@lsbu.ac.uk>

Dear Pwscf developers,

Is there a reason why the dynamical matrices produced by ph.x are not divided 
by the square root of the masses of both atoms? Consequently, the 
eigenvectors are also scaled relatively by their square root of the masses 
and then normalised to unity.  

Most texts define the dynamical matrix to be divided by the square roots of 
the relevant masses and then the eigenvectors are found from diagonalising 
this and then normalising them.

I was wondering ....


   


From giannozz at nest.sns.it  Thu Apr 14 17:31:32 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 14 Apr 2005 15:31:32 +0000
Subject: [Pw_forum] dynamical matrices
In-Reply-To: <200504141254.28059.breezejd@lsbu.ac.uk>
References: <200504141254.28059.breezejd@lsbu.ac.uk>
Message-ID: <200504141531.32515.giannozz@nest.sns.it>

On Thursday 14 April 2005 11:54, Jonathan Breeze wrote:

> Is there a reason why the dynamical matrices produced by ph.x
> are not divided by the square root of the masses of both atoms?

because they can be easily divided at a later stage, and you might
want to change the masses, for instance in the "mass approximation"
or to calculate the isotopic effect. Both ph.x and auxiliary programs in
pwtools/ divide the dynamical matrix by the square root of the masses
before diagonalization. The resulting eigenvectors are normalized; the
corresponding atomic displacements are the eigenvectors divided by
the square root of the masses

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From eyvaz_isaev at yahoo.com  Thu Apr 14 17:02:51 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Thu, 14 Apr 2005 08:02:51 -0700 (PDT)
Subject: [Pw_forum] electron-phonon and ultrasoft pseudopotentials
In-Reply-To: 6667
Message-ID: <20050414150252.59270.qmail@web60308.mail.yahoo.com>

Hi,

As far as  I know US PsPs are not implemented in Raman
calculations. But for electron-phonon coupling
it works fine.

Bests,
Eyvaz.

--- matteo giantomassi <gmatteo at gmail.com> wrote:
> Dear PWscf authors and users,
> 
> I'm a new Pwscf user  and I would like to make a 
> calculation with
> ultrasoft pseudopotentials.
> What  calculations with US-PPs are not implemented
> in PWscf-2.1.2: 
> for example, can I use ultrasoft-pseudopotentials to
> calculate 
> the electron-phonon coefficients in metals?
>  
> Best regards
> Matteo
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


		
__________________________________ 
Do you Yahoo!? 
Yahoo! Small Business - Try our new resources site!
http://smallbusiness.yahoo.com/resources/


From gmatteo at gmail.com  Thu Apr 14 18:30:38 2005
From: gmatteo at gmail.com (matteo giantomassi)
Date: Thu, 14 Apr 2005 18:30:38 +0200
Subject: [Pw_forum] electron-phonon and ultrasoft pseudopotentials
In-Reply-To: <20050414150252.59270.qmail@web60308.mail.yahoo.com>
References: <20050414150252.59270.qmail@web60308.mail.yahoo.com>
Message-ID: <48ebc9960504140930787b2d3d@mail.gmail.com>

On 4/14/05, Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote:
> Hi,
> 
> As far as  I know US PsPs are not implemented in Raman
> calculations. But for electron-phonon coupling
> it works fine.
> 
> Bests,
> Eyvaz.
> 

Hi,

I was doubtful because the pseudopotential page: http://www.pwscf.org/pseudo.htm
reports: "Note however that calculations of effective charges,
electron-phonon coefficients, third-order derivatives are not
implemented with US PPs."

Bests, 
Matteo
> --- matteo giantomassi <gmatteo at gmail.com> wrote:
> > Dear PWscf authors and users,
> >
> > I'm a new Pwscf user  and I would like to make a
> > calculation with
> > ultrasoft pseudopotentials.
> > What  calculations with US-PPs are not implemented
> > in PWscf-2.1.2:
> > for example, can I use ultrasoft-pseudopotentials to
> > calculate
> > the electron-phonon coefficients in metals?
> >
> > Best regards
> > Matteo
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> 
> __________________________________
> Do you Yahoo!?
> Yahoo! Small Business - Try our new resources site!
> http://smallbusiness.yahoo.com/resources/
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


From alcantar at phys.ksu.edu  Thu Apr 14 18:33:06 2005
From: alcantar at phys.ksu.edu (Alcantara Ortigoza, Marisol)
Date: Thu, 14 Apr 2005 11:33:06 -0500
Subject: [Pw_forum] Recurring problem when starting "from_scratch" with pw.x
Message-ID: <F0712C28C5E30740A5F81252A97E6F32148B99@isis.phys.ksu.edu>

Dear Paolo,

Thank you very much for replying. 

I understand that the imaginary charge may be the problem but what is strange is that I have tried to run the calculation for over 30 times, starting "from_scratch" and getting the same warning and the same result. And it is independent of the system. Do you know what could be causing that the starting charge, suddenly, is messed up every time for every system?, What could I do then?

Thank you very much.

Marisol.   

-----Original Message-----
From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On Behalf Of Paolo Giannozzi
Sent: Thursday, April 14, 2005 4:29 AM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Recurring problem when starting "from_scratch" with pw.x


On Wednesday 13 April 2005 19:40, Alcantara Ortigoza, Marisol wrote:

> ? ? ?Initial potential from superposition of free atoms
>
> ? Warning: negative or imaginary starting charge ? -35.934602 0.000000 ?
> 1

doesn't look good. If the starting charge is messed up, and maybe starting wavefunctions as well (both are calculated from atomic data contained in the pseudopotential file) the first diagonalization 
may have trouble in converging

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum


From eyvaz_isaev at yahoo.com  Thu Apr 14 19:14:24 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Thu, 14 Apr 2005 10:14:24 -0700 (PDT)
Subject: [Pw_forum] electron-phonon and ultrasoft pseudopotentials
In-Reply-To: 6667
Message-ID: <20050414171424.93166.qmail@web60305.mail.yahoo.com>

Fortunately, you looked at an obsolet page. Please
have a look at 

http://www.pwscf.org/about.htm

where you can find "...with very few exceptions - for
Ultrasoft (Vanderbilt) pseudopotentials".

So, no doubts, it works.

Good luck,
Eyvaz.

> I was doubtful because the pseudopotential page:
> http://www.pwscf.org/pseudo.htm
> reports: "Note however that calculations of
> effective charges,
> electron-phonon coefficients, third-order
> derivatives are not
> implemented with US PPs."
> 
> Bests, 
> Matteo
> > --- matteo giantomassi <gmatteo at gmail.com> wrote:
> > > Dear PWscf authors and users,
> > >
> > > I'm a new Pwscf user  and I would like to make a
> > > calculation with
> > > ultrasoft pseudopotentials.
> > > What  calculations with US-PPs are not
> implemented
> > > in PWscf-2.1.2:
> > > for example, can I use
> ultrasoft-pseudopotentials to
> > > calculate
> > > the electron-phonon coefficients in metals?
> > >
> > > Best regards
> > > Matteo
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > >
> http://www.democritos.it/mailman/listinfo/pw_forum
> > >
> > 
> > __________________________________
> > Do you Yahoo!?
> > Yahoo! Small Business - Try our new resources
> site!
> > http://smallbusiness.yahoo.com/resources/
> > _______________________________________________
> > 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
> 

__________________________________________________
Do You Yahoo!?
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From giannozz at nest.sns.it  Fri Apr 15 00:03:43 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 14 Apr 2005 22:03:43 +0000
Subject: [Pw_forum] electron-phonon and ultrasoft pseudopotentials
In-Reply-To: <48ebc9960504140930787b2d3d@mail.gmail.com>
References: <20050414150252.59270.qmail@web60308.mail.yahoo.com> <48ebc9960504140930787b2d3d@mail.gmail.com>
Message-ID: <200504142203.43912.giannozz@nest.sns.it>

On Thursday 14 April 2005 16:30, matteo giantomassi wrote:

> I was doubtful because the pseudopotential page:
> http://www.pwscf.org/pseudo.htm reports: "Note however that
> calculations of effective charges, electron-phonon coefficients,
> third-order derivatives are not implemented with US PPs."

this is obsolete and will be updated soon. US PPs are not implemented 
in third-order derivative calculation (including Raman) and in the
Gamma-only version of the phonon code. Typically the codes complain
if you try to do something unimplemented.

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From giannozz at nest.sns.it  Fri Apr 15 00:43:11 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 14 Apr 2005 22:43:11 +0000
Subject: [Pw_forum] Recurring problem when starting "from_scratch" with pw.x
In-Reply-To: <F0712C28C5E30740A5F81252A97E6F32148B99@isis.phys.ksu.edu>
References: <F0712C28C5E30740A5F81252A97E6F32148B99@isis.phys.ksu.edu>
Message-ID: <200504142243.11783.giannozz@nest.sns.it>

On Thursday 14 April 2005 16:33, Alcantara Ortigoza, Marisol wrote:

> I understand that the imaginary charge may be the problem but 
> what is strange is that I have tried to run the calculation for over
> 30 times, starting "from_scratch" and getting the same warning
> and the same result. 

so don't insist: if it happens 30 times in a row, it is clearly reproducible!

> And it is independent of the system. Do you know what could be
> causing that the starting charge, suddenly, is messed up every
> time for every system?

messed up pseudopotential files?

> What could I do then? 

submit a test job, with indication of where your PP files come from

P.

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From giannozz at nest.sns.it  Fri Apr 15 01:15:33 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 14 Apr 2005 23:15:33 +0000
Subject: [Pw_forum] Raman calculation using gamma point
In-Reply-To: <Pine.LNX.4.60.0504141026520.29087@hermes-1.csi.cam.ac.uk>
References: <F0712C28C5E30740A5F81252A97E6F32148B8F@isis.phys.ksu.edu> <200504140928.36065.giannozz@nest.sns.it> <Pine.LNX.4.60.0504141026520.29087@hermes-1.csi.cam.ac.uk>
Message-ID: <200504142315.33802.giannozz@nest.sns.it>

On Thursday 14 April 2005 09:34, Gana Natarajan wrote:

> I am trying to calculate the Raman spectrum using the 2n+1 method
> for a small molecule with only the gamma point for k-point sampling.

see at the end

> There are two problems. First the nscf calculation with 'raman' as the
> keyword assumes there are 7 kpoints even though I specified only the
> gamma point in the input file.

this is not a problem: the Raman calculations needs to calculate
wavefunctions at several k+b vectors around k

>[...]  from phq_readin : error #         1
>       cannot start from pw.x data file using Gamma-point tricks

you cannot specify K_POINTS {Gamma} but 
K_POINTS
 1
 0.0 0.0 0.0  1.0
The difference is that in the first case pw.x uses "Gamma-point tricks"
that are not used in the second case. The phonon code does not 
implements these tricks.

The Raman code is, how to say? not in a good shape right now.
It was written by somebody who then left for a job in real world.
I had serious trouble in extracting any meaningful number from it.
I changed the factor multiplying the Raman tensor and a few
other things (these changes will appear in the new version).
Eventually I gave up and tried a different approach, based on 
second-order response (M. Lazzeri and F. Mauri, Phys. Rev. Lett. 90, 
036401 (2003)). This code is available since a few days in the CVS 
branch (courtesy of Michele Lazzeri) but it is not yet documented.

Paolo 

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From diegovmorenor at gmail.com  Fri Apr 15 01:46:02 2005
From: diegovmorenor at gmail.com (Diego Moreno)
Date: Thu, 14 Apr 2005 18:46:02 -0500
Subject: [Pw_forum] segmentation fault
Message-ID: <3af87fff0504141646c99cc9d@mail.gmail.com>

Dear all PW users
Hi 
I have error in PWSCF (v espresso 2.2.3) in dual Intel Xeon 2.40 GHz
with Debian (sarge) linux 2.6.8-2-686-smp #1 SMP 1Gb RAM I configure
smmax 524288000 and shmall 524288000 in /etc/sysctl.conf  compile with
intel fortran compiler ifc v8.1, intel MKL  v 7.2.1, fftw-2.1.3-1

/opt/espresso-2.1.3/examples/example01 : starting

This example shows how to use pw.x to calculate the total energy and
the band structure of four simple systems: Si, Al, Cu, Ni.

  executables directory: /opt/espresso-2.1.3/bin
  pseudo directory:      /opt/espresso-2.1.3/pseudo
  temporary directory:   /scratch
  checking that needed directories and files exist... done

  running pw.x as:  /opt/espresso-2.1.3/bin/pw.x

  cleaning /scratch... done
  running the scf calculation for Si...forrtl: severe (174): SIGSEGV,
segmentation fault occurred

Stack trace terminated abnormally.
 done
  running the band-structure calculation for Si...forrtl: severe
(174): SIGSEGV, segmentation fault occurred

Stack trace terminated abnormally.
 done
  cleaning /scratch... done
  running the scf calculation for Al...forrtl: severe (174): SIGSEGV,
segmentation fault occurred
Image              PC        Routine            Line        Source
libfftw.so.2       400434DE  Unknown               Unknown  Unknown

Stack trace terminated abnormally.
 done
  running the band-structure calculation for Al... done
  cleaning /scratch... done
  running the scf calculation for Cu...forrtl: severe (174): SIGSEGV,
segmentation fault occurred

Stack trace terminated abnormally.
 done
  running the band-structure calculation for Cu...forrtl: severe
(174): SIGSEGV, segmentation fault occurred

Stack trace terminated abnormally.
 done
  cleaning /scratch... done
  running the scf calculation for Ni...forrtl: severe (174): SIGSEGV,
segmentation fault occurred

Stack trace terminated abnormally.
 done
  running the band-structure calculation for Ni...forrtl: severe
(174): SIGSEGV, segmentation fault occurred

Stack trace terminated abnormally.
 done
  cleaning /scratch... done
  running the scf calculation for Si...forrtl: severe (174): SIGSEGV,
segmentation fault occurred

Stack trace terminated abnormally.
 done
  running the band-structure calculation for Si...forrtl: severe
(174): SIGSEGV, segmentation fault occurred

Stack trace terminated abnormally.
 done
  cleaning /scratch... done
  running the scf calculation for Al...forrtl: severe (174): SIGSEGV,
segmentation fault occurred
Image              PC        Routine            Line        Source
libfftw.so.2       400434DE  Unknown               Unknown  Unknown

Stack trace terminated abnormally.
 done
  running the band-structure calculation for Al... done
  cleaning /scratch... done
  running the scf calculation for Cu...forrtl: severe (174): SIGSEGV,
segmentation fault occurred

Stack trace terminated abnormally.
 done
  running the band-structure calculation for Cu...forrtl: severe
(174): SIGSEGV, segmentation fault occurred

Stack trace terminated abnormally.
 done
  cleaning /scratch... done
  running the scf calculation for Ni...forrtl: severe (174): SIGSEGV,
segmentation fault occurred

Stack trace terminated abnormally.
 done
  running the band-structure calculation for Ni...forrtl: severe
(174): SIGSEGV, segmentation fault occurred

Stack trace terminated abnormally.
 done

/opt/espresso-2.1.3/examples/example01 : done

You can Help me?

Diego Moreno


____________________________________________________________________________
|Universidad Nacional de Colombia
|Grupo de Qu?mica Teorica
|diegovmorenor at gmail.com
|dvmorenor at unal.edu.co


From giannozz at nest.sns.it  Fri Apr 15 11:09:57 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Fri, 15 Apr 2005 09:09:57 +0000
Subject: [Pw_forum] segmentation fault
In-Reply-To: <3af87fff0504141646c99cc9d@mail.gmail.com>
References: <3af87fff0504141646c99cc9d@mail.gmail.com>
Message-ID: <200504150909.57176.giannozz@nest.sns.it>

On Thursday 14 April 2005 23:46, Diego Moreno wrote:

> I have error in PWSCF (v espresso 2.2.3)

nonexistent version

>   running the scf calculation for Al...forrtl: severe (174): SIGSEGV,
> segmentation fault occurred
> Image              PC        Routine            Line        Source
> libfftw.so.2       400434DE  Unknown               Unknown  Unknown

it is either a compilation problem or a problem with libraries. 
It is very unlikely that the problem is in the code

P.
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From xywu at imr.ac.cn  Fri Apr 15 09:25:21 2005
From: xywu at imr.ac.cn (xywu)
Date: Fri, 15 Apr 2005 15:25:21 +0800
Subject: [Pw_forum] About  scf converge
Message-ID: <opso9iwjsdr4ynk6@localhost.localdomain>

Hi, Dear All,

  In User's Guide, it's told   "adding a few empty bands and a broadening"  
to solve the problem about
converge.

I want to know how to add or broad. In INPUT_PW, i can not find words  
about it.

Please give me some advice.

Thank you in advance!

xywu

xywu at imr.ac.cn



From eyvaz_isaev at yahoo.com  Fri Apr 15 12:16:27 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Fri, 15 Apr 2005 03:16:27 -0700 (PDT)
Subject: [Pw_forum] About  scf converge
In-Reply-To: 6667
Message-ID: <20050415101627.621.qmail@web60306.mail.yahoo.com>

Hi,

Nevertheless, INPUT_PW contains all information you
need.

There was a reply in the forum concerning to this kind
of questions. You can search forum archive. 

There are main keywords you need (in &system section).

nbnd=N ! bands number 
occupations='smearing' ! broadening
smearing='m-p'         ! method 
degauss=0.01           ! broadening width

You can take more bands (N) compared to nbnd=Y in
scf.out file. States  with roughly N1>Nelec/2 (and
exactly with E>E_Fermi) are empty.

Please have a look at INPUT_PW file for more
information and read it carefully. 

Bests,
Eyvaz.


    
--- xywu <xywu at imr.ac.cn> wrote:
> 
> Hi, Dear All,
> 
>   In User's Guide, it's told   "adding a few empty
> bands and a broadening"  
> to solve the problem about
> converge.
> 
> I want to know how to add or broad. In INPUT_PW, i
> can not find words  
> about it.
> 
> Please give me some advice.
> 
> Thank you in advance!
> 
> xywu
> 
> xywu at imr.ac.cn
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 


		
__________________________________ 
Do you Yahoo!? 
Yahoo! Small Business - Try our new resources site!
http://smallbusiness.yahoo.com/resources/


From virginie.quequet at polytechnique.fr  Fri Apr 15 12:46:49 2005
From: virginie.quequet at polytechnique.fr (Virginie Quequet)
Date: 15 Apr 2005 12:46:49 +0200
Subject: [Pw_forum] Re: cut-off radius for radial integrations (Paolo Giannozzi)
In-Reply-To: <20050415053759.7457.73827.Mailman@democritos.sissa.it>
References: <20050415053759.7457.73827.Mailman@democritos.sissa.it>
Message-ID: <1113562009.4338.199.camel@gurosai.polytechnique.fr>

Dear Paolo

Thank you very much for your replies. As you said, beyond 10 a.u. there
are only numerical noise, my problem was that my pseudo-potential had a 
big quantity of noise, so it changed the radial integration a lot.
The two pseudo-potential for Ti and Si, that I tried, were generated with 
FHIPP. I made some correction in order to eliminate this noise and now it
works fine when I change rcut.     

thanks a lot

Virginie Quequet


From: Paolo Giannozzi <giannozz at nest.sns.it>
Organization: Scuola Normale Superiore
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Re: cut-off radius for radial integrations
Date: Tue, 22 Feb 2005 23:16:35 +0100
Reply-To: pw_forum at pwscf.org
On Thursday 17 February 2005 16:22, Virginie Quequet wrote:

> I try to change to 60 a.u. the cut-off radius for radial integration,

you shouldn't: the radial integration is performed on short-range
functions only. Beyond 10 a.u. all you have is numerical noise.

> which is put to 10 a.u. in the code (rcut variable). It seems to me 
> that it should change very little the results, but it is not the case.

please provide a test case (input and output) 

Paolo




From lilong at unc.edu  Fri Apr 15 18:04:45 2005
From: lilong at unc.edu (Lilong Li)
Date: Fri, 15 Apr 2005 12:04:45 -0400
Subject: [Pw_forum] segmentation fault
In-Reply-To: <3af87fff0504141646c99cc9d@mail.gmail.com>
References: <3af87fff0504141646c99cc9d@mail.gmail.com>
Message-ID: <425FE61D.9000908@unc.edu>

I got segmentation fault all the time when running some code compiled on 
debian sarge ppc. It seems to be related to complex numbers. Anyway, if 
I was at your situation, I would try a different distribution.

Diego Moreno wrote:

>Dear all PW users
>Hi 
>I have error in PWSCF (v espresso 2.2.3) in dual Intel Xeon 2.40 GHz
>with Debian (sarge) linux 2.6.8-2-686-smp #1 SMP 1Gb RAM I configure
>smmax 524288000 and shmall 524288000 in /etc/sysctl.conf  compile with
>intel fortran compiler ifc v8.1, intel MKL  v 7.2.1, fftw-2.1.3-1
>
>/opt/espresso-2.1.3/examples/example01 : starting
>
>This example shows how to use pw.x to calculate the total energy and
>the band structure of four simple systems: Si, Al, Cu, Ni.
>
>  executables directory: /opt/espresso-2.1.3/bin
>  pseudo directory:      /opt/espresso-2.1.3/pseudo
>  temporary directory:   /scratch
>  checking that needed directories and files exist... done
>
>  running pw.x as:  /opt/espresso-2.1.3/bin/pw.x
>
>  cleaning /scratch... done
>  running the scf calculation for Si...forrtl: severe (174): SIGSEGV,
>segmentation fault occurred
>
>Stack trace terminated abnormally.
> done
>  running the band-structure calculation for Si...forrtl: severe
>(174): SIGSEGV, segmentation fault occurred
>
>Stack trace terminated abnormally.
> done
>  cleaning /scratch... done
>  running the scf calculation for Al...forrtl: severe (174): SIGSEGV,
>segmentation fault occurred
>Image              PC        Routine            Line        Source
>libfftw.so.2       400434DE  Unknown               Unknown  Unknown
>
>Stack trace terminated abnormally.
> done
>  running the band-structure calculation for Al... done
>  cleaning /scratch... done
>  running the scf calculation for Cu...forrtl: severe (174): SIGSEGV,
>segmentation fault occurred
>
>Stack trace terminated abnormally.
> done
>  running the band-structure calculation for Cu...forrtl: severe
>(174): SIGSEGV, segmentation fault occurred
>
>Stack trace terminated abnormally.
> done
>  cleaning /scratch... done
>  running the scf calculation for Ni...forrtl: severe (174): SIGSEGV,
>segmentation fault occurred
>
>Stack trace terminated abnormally.
> done
>  running the band-structure calculation for Ni...forrtl: severe
>(174): SIGSEGV, segmentation fault occurred
>
>Stack trace terminated abnormally.
> done
>  cleaning /scratch... done
>  running the scf calculation for Si...forrtl: severe (174): SIGSEGV,
>segmentation fault occurred
>
>Stack trace terminated abnormally.
> done
>  running the band-structure calculation for Si...forrtl: severe
>(174): SIGSEGV, segmentation fault occurred
>
>Stack trace terminated abnormally.
> done
>  cleaning /scratch... done
>  running the scf calculation for Al...forrtl: severe (174): SIGSEGV,
>segmentation fault occurred
>Image              PC        Routine            Line        Source
>libfftw.so.2       400434DE  Unknown               Unknown  Unknown
>
>Stack trace terminated abnormally.
> done
>  running the band-structure calculation for Al... done
>  cleaning /scratch... done
>  running the scf calculation for Cu...forrtl: severe (174): SIGSEGV,
>segmentation fault occurred
>
>Stack trace terminated abnormally.
> done
>  running the band-structure calculation for Cu...forrtl: severe
>(174): SIGSEGV, segmentation fault occurred
>
>Stack trace terminated abnormally.
> done
>  cleaning /scratch... done
>  running the scf calculation for Ni...forrtl: severe (174): SIGSEGV,
>segmentation fault occurred
>
>Stack trace terminated abnormally.
> done
>  running the band-structure calculation for Ni...forrtl: severe
>(174): SIGSEGV, segmentation fault occurred
>
>Stack trace terminated abnormally.
> done
>
>/opt/espresso-2.1.3/examples/example01 : done
>
>You can Help me?
>
>Diego Moreno
>
>
>____________________________________________________________________________
>|Universidad Nacional de Colombia
>|Grupo de Qu?mica Teorica
>|diegovmorenor at gmail.com
>|dvmorenor at unal.edu.co
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>  
>





From alcantar at phys.ksu.edu  Fri Apr 15 19:53:22 2005
From: alcantar at phys.ksu.edu (Alcantara Ortigoza, Marisol)
Date: Fri, 15 Apr 2005 12:53:22 -0500
Subject: [Pw_forum] Recurring problem when starting "from_scratch" with pw.x
Message-ID: <F0712C28C5E30740A5F81252A97E6F32148B9C@isis.phys.ksu.edu>

The directory files are being read from the right directory. I deleted
those PP files and got a new copy of these PP files from the pwscf web
page. Nothing changed, the same problem appears.

So, I tried a scf calculation for a simpler system (only one atom). 

The WARNING "Warning: negative or imaginary starting charge" also
appeared there. 

In the first and second iteration it shows:

 "estimated scf accuracy    <*************** ryd"

But it could go on. Only after 50 iterations convergence was achieved.

Yet, the systems for which I need to do 'scf' calculation present these
convergence problems. It is clear that the PP files are not the problem.
So, please let me know what else you think could be the problem.

Thank you very much.

Marisol.

 



-----Original Message-----
From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On
Behalf Of Paolo Giannozzi
Sent: Thursday, April 14, 2005 5:43 PM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Recurring problem when starting "from_scratch"
with pw.x


On Thursday 14 April 2005 16:33, Alcantara Ortigoza, Marisol wrote:

> I understand that the imaginary charge may be the problem but
> what is strange is that I have tried to run the calculation for over
> 30 times, starting "from_scratch" and getting the same warning
> and the same result. 

so don't insist: if it happens 30 times in a row, it is clearly
reproducible!

> And it is independent of the system. Do you know what could be causing

> that the starting charge, suddenly, is messed up every time for every 
> system?

messed up pseudopotential files?

> What could I do then?

submit a test job, with indication of where your PP files come from

P.

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum


From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Fri Apr 15 20:01:29 2005
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Fri, 15 Apr 2005 20:01:29 +0200 (CEST)
Subject: [Pw_forum] Recurring problem when starting "from_scratch" with
 pw.x
In-Reply-To: <F0712C28C5E30740A5F81252A97E6F32148B9C@isis.phys.ksu.edu>
Message-ID: <Pine.LNX.4.44.0504151958050.30731-100000@yello.theochem.ruhr-uni-bochum.de>

On Fri, 15 Apr 2005, Alcantara Ortigoza, Marisol wrote:

MAO> The directory files are being read from the right directory. I deleted
MAO> those PP files and got a new copy of these PP files from the pwscf web
MAO> page. Nothing changed, the same problem appears.
MAO> 
MAO> So, I tried a scf calculation for a simpler system (only one atom). 

do you get the same problem with the examples provided with the
espresso package? that would mean that your binaries are either
miscompiled or your machines has a problem or something not related
to the espresso software, that i cannot think of.

if they don't, please post an example input, so we can try
to locate the problem. error/typo in the input or a real bug.

regards,
	axel.

MAO> 
MAO> The WARNING "Warning: negative or imaginary starting charge" also
MAO> appeared there. 
MAO> 
MAO> In the first and second iteration it shows:
MAO> 
MAO>  "estimated scf accuracy    <*************** ryd"
MAO> 
MAO> But it could go on. Only after 50 iterations convergence was achieved.
MAO> 
MAO> Yet, the systems for which I need to do 'scf' calculation present these
MAO> convergence problems. It is clear that the PP files are not the problem.
MAO> So, please let me know what else you think could be the problem.
MAO> 
MAO> Thank you very much.
MAO> 
MAO> Marisol.
MAO> 
MAO>  
MAO> 
MAO> 
MAO> 
MAO> -----Original Message-----
MAO> From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On
MAO> Behalf Of Paolo Giannozzi
MAO> Sent: Thursday, April 14, 2005 5:43 PM
MAO> To: pw_forum at pwscf.org
MAO> Subject: Re: [Pw_forum] Recurring problem when starting "from_scratch"
MAO> with pw.x
MAO> 
MAO> 
MAO> On Thursday 14 April 2005 16:33, Alcantara Ortigoza, Marisol wrote:
MAO> 
MAO> > I understand that the imaginary charge may be the problem but
MAO> > what is strange is that I have tried to run the calculation for over
MAO> > 30 times, starting "from_scratch" and getting the same warning
MAO> > and the same result. 
MAO> 
MAO> so don't insist: if it happens 30 times in a row, it is clearly
MAO> reproducible!
MAO> 
MAO> > And it is independent of the system. Do you know what could be causing
MAO> 
MAO> > that the starting charge, suddenly, is messed up every time for every 
MAO> > system?
MAO> 
MAO> messed up pseudopotential files?
MAO> 
MAO> > What could I do then?
MAO> 
MAO> submit a test job, with indication of where your PP files come from
MAO> 
MAO> P.
MAO> 
MAO> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From giannozz at nest.sns.it  Fri Apr 15 20:44:58 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Fri, 15 Apr 2005 20:44:58 +0200
Subject: [Pw_forum] segmentation fault
In-Reply-To: <425FE61D.9000908@unc.edu>
References: <3af87fff0504141646c99cc9d@mail.gmail.com> <425FE61D.9000908@unc.edu>
Message-ID: <200504152044.58657.giannozz@nest.sns.it>

On Friday 15 April 2005 18:04, Lilong Li wrote:

> I got segmentation fault all the time when running some code compiled on
> debian sarge ppc. It seems to be related to complex numbers. 

maybe there is some incompatibility betwen debian sarge and the Intel 
Intel compiler. i think that ifort is expected to work only on a handful of
distributions, in particular Red Hat. 

> Anyway, if I was at your situation, I would try a different distribution.

or a different compiler: g95 is rather usable, and I think it is now possible
to load mkl with g95 

Paolo


From eyvaz_isaev at yahoo.com  Fri Apr 15 20:51:04 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Fri, 15 Apr 2005 11:51:04 -0700 (PDT)
Subject: [Pw_forum] EXC (hybride) functionals
In-Reply-To: 6667
Message-ID: <20050415185104.343.qmail@web60307.mail.yahoo.com>

Dear Stefano,
Dear Paolo,
Dear developers,

I would like to deal with semiconductors doped by
transitions metals. It is well known that in this case
the main  problem comes from the band-gap problem.
Sure, I can use the LDA+U approximation, but it looks
somewhat tricky, but not full ab initio. May be I am
wrong on this issue, sorry. 
 
I tried to learn more about on this problem and found
that there are some kind of EXC (hybride) functionals
which give good results for semiconductors' band-gap.
Besides, energy bands could be calculated for any
k-point in contrast to GW-part of ABINIT. This kind of
functionals are included in Gaussian03 and CRYSTAL03
packages which operate with atomic orbitals as basis
functions (at least, for the last program). 
 
I have found some controversial issue on this problem.
 In  Journ.Chem.Phys.,v.112,p.1670 (A.Daniel Boese
et.al.) the authors  noticed that "... they
("Car-Parrinello simulations"  in the text) are
precluded from including  exact exchange, because of
PW basis ...", but in VASP  homepage there is an
announcemnent about VASP 5.0, where there are going to
implement PBE0 functional. Even I saw Kresse's
presentation about this one. 
 
So, I would like to ask you, are we really precluded
from implementaton of this kind of EXC (hybride)
functionals in PWSCF?
 
Best regards,
Eyvaz.




 


		
__________________________________ 
Do you Yahoo!? 
Yahoo! Small Business - Try our new resources site!
http://smallbusiness.yahoo.com/resources/


From baroni at sissa.it  Fri Apr 15 22:01:13 2005
From: baroni at sissa.it (Stefano Baroni)
Date: Fri, 15 Apr 2005 22:01:13 +0200
Subject: [Pw_forum] EXC (hybride) functionals
In-Reply-To: <20050415185104.343.qmail@web60307.mail.yahoo.com>
References: <20050415185104.343.qmail@web60307.mail.yahoo.com>
Message-ID: <10691fa1824b53207b48554323641622@sissa.it>

We are working on this. Would you like to join the effort?
Stefano Baroni

On Apr 15, 2005, at 8:51 PM, Eyvaz Isaev wrote:

> Dear Stefano,
> Dear Paolo,
> Dear developers,
>
> I would like to deal with semiconductors doped by
> transitions metals. It is well known that in this case
> the main  problem comes from the band-gap problem.
> Sure, I can use the LDA+U approximation, but it looks
> somewhat tricky, but not full ab initio. May be I am
> wrong on this issue, sorry.
>
> I tried to learn more about on this problem and found
> that there are some kind of EXC (hybride) functionals
> which give good results for semiconductors' band-gap.
> Besides, energy bands could be calculated for any
> k-point in contrast to GW-part of ABINIT. This kind of
> functionals are included in Gaussian03 and CRYSTAL03
> packages which operate with atomic orbitals as basis
> functions (at least, for the last program).
>
> I have found some controversial issue on this problem.
>  In  Journ.Chem.Phys.,v.112,p.1670 (A.Daniel Boese
> et.al.) the authors  noticed that "... they
> ("Car-Parrinello simulations"  in the text) are
> precluded from including  exact exchange, because of
> PW basis ...", but in VASP  homepage there is an
> announcemnent about VASP 5.0, where there are going to
> implement PBE0 functional. Even I saw Kresse's
> presentation about this one.
>
> So, I would like to ask you, are we really precluded
> from implementaton of this kind of EXC (hybride)
> functionals in PWSCF?
>
> Best regards,
> Eyvaz.
>
>
>
>
>
>
>
> 		
> __________________________________
> Do you Yahoo!?
> Yahoo! Small Business - Try our new resources site!
> http://smallbusiness.yahoo.com/resources/
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
---
Stefano Baroni    ---  SISSA  &  DEMOCRITOS National Simulation Center
via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528 
(fax)

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 --------------
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From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Fri Apr 15 22:22:08 2005
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Fri, 15 Apr 2005 22:22:08 +0200 (CEST)
Subject: [Pw_forum] EXC (hybride) functionals
In-Reply-To: <20050415185104.343.qmail@web60307.mail.yahoo.com>
Message-ID: <Pine.LNX.4.44.0504152205080.16438-100000@yello.theochem.ruhr-uni-bochum.de>

On Fri, 15 Apr 2005, Eyvaz Isaev wrote:

EI> I have found some controversial issue on this problem.
EI>  In  Journ.Chem.Phys.,v.112,p.1670 (A.Daniel Boese
EI> et.al.) the authors  noticed that "... they
EI> ("Car-Parrinello simulations"  in the text) are
EI> precluded from including  exact exchange, because of
EI> PW basis ...", but in VASP  homepage there is an
EI> announcemnent about VASP 5.0, where there are going to
EI> implement PBE0 functional. Even I saw Kresse's
EI> presentation about this one. 
EI>  
EI> So, I would like to ask you, are we really precluded
EI> from implementaton of this kind of EXC (hybride)
EI> functionals in PWSCF?

dear eyvaz,

in principle it is doable. the main problem is, that it
increases the computational cost a lot, or to quote from
the CPMD manual:  ... and should only be used if an excessive 
amount of CPU time is available.

best regards,
	axel.

EI>  
EI> Best regards,
EI> Eyvaz.
EI> 
EI> 
EI> 
EI> 
EI>  
EI> 
EI> 
EI> 		
EI> __________________________________ 
EI> Do you Yahoo!? 
EI> Yahoo! Small Business - Try our new resources site!
EI> http://smallbusiness.yahoo.com/resources/
EI> _______________________________________________
EI> Pw_forum mailing list
EI> Pw_forum at pwscf.org
EI> http://www.democritos.it/mailman/listinfo/pw_forum
EI> 
EI> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From eyvaz_isaev at yahoo.com  Fri Apr 15 23:03:21 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Fri, 15 Apr 2005 14:03:21 -0700 (PDT)
Subject: [Pw_forum] EXC (hybride) functionals
In-Reply-To: 6667
Message-ID: <20050415210321.50463.qmail@web60309.mail.yahoo.com>

Dear Axel,

> in principle it is doable. the main problem is, that
> it
> increases the computational cost a lot, or to quote
> from
> the CPMD manual:  ... and should only be used if an
> excessive 
> amount of CPU time is available.
> 

Thank you bringing to my attention the opportunity
from CPMD. I did not pay attention to these keywords
(ACM0 etc.) before.  

Best regards,
Eyvaz. 


		
__________________________________ 
Do you Yahoo!? 
Yahoo! Small Business - Try our new resources site!
http://smallbusiness.yahoo.com/resources/


From eyvaz_isaev at yahoo.com  Fri Apr 15 23:18:29 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Fri, 15 Apr 2005 14:18:29 -0700 (PDT)
Subject: [Pw_forum] EXC (hybride) functionals
In-Reply-To: 6667
Message-ID: <20050415211829.30915.qmail@web60301.mail.yahoo.com>

Dear Stefano,

It is my pleasure to join such a kind excellent team. 
At least I would try.

Bests,
Eyvaz.

--- Stefano Baroni <baroni at sissa.it> wrote:
> We are working on this. Would you like to join the
> effort?
> Stefano Baroni
> 
> On Apr 15, 2005, at 8:51 PM, Eyvaz Isaev wrote:
> 
> > Dear Stefano,
> > Dear Paolo,
> > Dear developers,
> >
> > I would like to deal with semiconductors doped by
> > transitions metals. It is well known that in this
> case
> > the main  problem comes from the band-gap problem.
> > Sure, I can use the LDA+U approximation, but it
> looks
> > somewhat tricky, but not full ab initio. May be I
> am
> > wrong on this issue, sorry.
> >
> > I tried to learn more about on this problem and
> found
> > that there are some kind of EXC (hybride)
> functionals
> > which give good results for semiconductors'
> band-gap.
> > Besides, energy bands could be calculated for any
> > k-point in contrast to GW-part of ABINIT. This
> kind of
> > functionals are included in Gaussian03 and
> CRYSTAL03
> > packages which operate with atomic orbitals as
> basis
> > functions (at least, for the last program).
> >
> > I have found some controversial issue on this
> problem.
> >  In  Journ.Chem.Phys.,v.112,p.1670 (A.Daniel Boese
> > et.al.) the authors  noticed that "... they
> > ("Car-Parrinello simulations"  in the text) are
> > precluded from including  exact exchange, because
> of
> > PW basis ...", but in VASP  homepage there is an
> > announcemnent about VASP 5.0, where there are
> going to
> > implement PBE0 functional. Even I saw Kresse's
> > presentation about this one.
> >
> > So, I would like to ask you, are we really
> precluded
> > from implementaton of this kind of EXC (hybride)
> > functionals in PWSCF?
> >
> > Best regards,
> > Eyvaz.
> >
> >
> >
> >
> >
> >
> >
> > 		
> > __________________________________
> > Do you Yahoo!?
> > Yahoo! Small Business - Try our new resources
> site!
> > http://smallbusiness.yahoo.com/resources/
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> ---
> Stefano Baroni    ---  SISSA  &  DEMOCRITOS National
> Simulation Center
> via Beirut 2-4 34014 Trieste Grignano / [+39] 040
> 3787 406 (tel) -528 
> (fax)
> 
> Please, if possible, don't  send me MS Word or
> PowerPoint attachments
> Why? See: 
>
http://www.gnu.org/philosophy/no-word-attachments.html
> 


		
__________________________________ 
Do you Yahoo!? 
Yahoo! Small Business - Try our new resources site!
http://smallbusiness.yahoo.com/resources/


From diegovmorenor at gmail.com  Fri Apr 15 23:44:38 2005
From: diegovmorenor at gmail.com (Diego Moreno)
Date: Fri, 15 Apr 2005 16:44:38 -0500
Subject: [Pw_forum] Re: Pw_forum digest, Vol 1 #613 - 12 msgs
In-Reply-To: <20050415202301.3054.38893.Mailman@democritos.sissa.it>
References: <20050415202301.3054.38893.Mailman@democritos.sissa.it>
Message-ID: <3af87fff050415144471e3d299@mail.gmail.com>

Thanks for response; (Paolo Giannozzi) and (Lilong Li)
  running pw.x as:  /opt/espresso-2.1.3/bin/pw.x

Paolo write:
> or a different compiler: g95 is rather usable, and I think it is now possible
> to load mkl with g95  (3.5.0) 4.0.0 no work with pw

I configure 
./configure F90=g95 LIBDIRS="/opt/intel/mkl721/lib/32 /usr/lib /usr/include"
  cleaning /scratch... done
  running the scf calculation for
Si...examples/example01/./run_example: line 570:  3382 Violaci?n de
segmento   $PW_COMMAND <si.scf.$diago.in >si.scf.$diago.out
 done
  running the band-structure calculation for
Si...examples/example01/./run_example: line 570:  3384 Violaci?n de
segmento   $PW_COMMAND <si.band.$diago.in >si.band.$diago.out
 done
  cleaning /scratch... done
  running the scf calculation for
Al...examples/example01/./run_example: line 570:  3387 Violaci?n de
segmento   $PW_COMMAND <al.scf.$diago.in >al.scf.$diago.out
 done
  running the band-structure calculation for Al...At line 70 of file
error.F90 (Unit 6)
STOP 2
 done
  cleaning /scratch... done
  running the scf calculation for
Cu...examples/example01/./run_example: line 570:  3392 Violaci?n de
segmento   $PW_COMMAND <cu.scf.$diago.in >cu.scf.$diago.out
 done
  running the band-structure calculation for
Cu...examples/example01/./run_example: line 570:  3394 Violaci?n de
segmento   $PW_COMMAND <cu.band.$diago.in >cu.band.$diago.out
 done
  cleaning /scratch... done
  running the scf calculation for
Ni...examples/example01/./run_example: line 570:  3397 Violaci?n de
segmento   $PW_COMMAND <ni.scf.$diago.in >ni.scf.$diago.out
 done
  running the band-structure calculation for Ni...At line 70 of file
error.F90 (Unit 6)
STOP 2
 done
  cleaning /scratch... done
  running the scf calculation for
Si...examples/example01/./run_example: line 570:  3402 Violaci?n de
segmento   $PW_COMMAND <si.scf.$diago.in >si.scf.$diago.out
 done
  running the band-structure calculation for
Si...examples/example01/./run_example: line 570:  3404 Violaci?n de
segmento   $PW_COMMAND <si.band.$diago.in >si.band.$diago.out
 done
  cleaning /scratch... done
  running the scf calculation for
Al...examples/example01/./run_example: line 570:  3407 Violaci?n de
segmento   $PW_COMMAND <al.scf.$diago.in >al.scf.$diago.out
 done
  running the band-structure calculation for Al... done
  cleaning /scratch... done
  running the scf calculation for
Cu...examples/example01/./run_example: line 570:  3412 Violaci?n de
segmento   $PW_COMMAND <cu.scf.$diago.in >cu.scf.$diago.out
 done
  running the band-structure calculation for
Cu...examples/example01/./run_example: line 570:  3414 Violaci?n de
segmento   $PW_COMMAND <cu.band.$diago.in >cu.band.$diago.out
 done
  cleaning /scratch... done
  running the scf calculation for
Ni...examples/example01/./run_example: line 570:  3417 Violaci?n de
segmento   $PW_COMMAND <ni.scf.$diago.in >ni.scf.$diago.out
 done
  running the band-structure calculation for
Ni...examples/example01/./run_example: line 570:  3419 Violaci?n de
segmento   $PW_COMMAND <ni.band.$diago.in >ni.band.$diago.out
 done
____________________________________________________________________________
|Universidad Nacional de Colombia
|Grupo de Qu?mica Teorica
|diegovmorenor at gmail.com
|dvmorenor at unal.edu.co


From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Fri Apr 15 23:52:50 2005
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Fri, 15 Apr 2005 23:52:50 +0200 (CEST)
Subject: [Pw_forum] Re: Pw_forum digest, Vol 1 #613 - 12 msgs
In-Reply-To: <3af87fff050415144471e3d299@mail.gmail.com>
Message-ID: <Pine.LNX.4.44.0504152348510.28598-100000@yello.theochem.ruhr-uni-bochum.de>

On Fri, 15 Apr 2005, Diego Moreno wrote:

DM> Thanks for response; (Paolo Giannozzi) and (Lilong Li)
DM>   running pw.x as:  /opt/espresso-2.1.3/bin/pw.x
DM> 
DM> Paolo write:
DM> > or a different compiler: g95 is rather usable, and I think it is now possible
DM> > to load mkl with g95  (3.5.0) 4.0.0 no work with pw
DM> 
DM> I configure 
DM> ./configure F90=g95 LIBDIRS="/opt/intel/mkl721/lib/32 /usr/lib /usr/include"

dear diego,
i trust you have done a 'make clean; make all' in between so you
have new binaries.

to rule out whether MKL is the culprit, you could compile the
code with the internal BLAS/LAPACK by setting MYLIB to blas_and_lapack
or try the ATLAS binaries from 
http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-linux.html#atlas

for them you need to set MYLIB to empty and add (assuming you have p4)
-L/some/path/to/atlas -latlas_p4 to LIBS


regards,
	axel.

DM>   cleaning /scratch... done
DM>   running the scf calculation for
DM> Si...examples/example01/./run_example: line 570:  3382 Violaci?n de
DM> segmento   $PW_COMMAND <si.scf.$diago.in >si.scf.$diago.out
DM>  done
DM>   running the band-structure calculation for
DM> Si...examples/example01/./run_example: line 570:  3384 Violaci?n de
DM> segmento   $PW_COMMAND <si.band.$diago.in >si.band.$diago.out
DM>  done
DM>   cleaning /scratch... done
DM>   running the scf calculation for
DM> Al...examples/example01/./run_example: line 570:  3387 Violaci?n de
DM> segmento   $PW_COMMAND <al.scf.$diago.in >al.scf.$diago.out
DM>  done
DM>   running the band-structure calculation for Al...At line 70 of file
DM> error.F90 (Unit 6)
DM> STOP 2
DM>  done
DM>   cleaning /scratch... done
DM>   running the scf calculation for
DM> Cu...examples/example01/./run_example: line 570:  3392 Violaci?n de
DM> segmento   $PW_COMMAND <cu.scf.$diago.in >cu.scf.$diago.out
DM>  done
DM>   running the band-structure calculation for
DM> Cu...examples/example01/./run_example: line 570:  3394 Violaci?n de
DM> segmento   $PW_COMMAND <cu.band.$diago.in >cu.band.$diago.out
DM>  done
DM>   cleaning /scratch... done
DM>   running the scf calculation for
DM> Ni...examples/example01/./run_example: line 570:  3397 Violaci?n de
DM> segmento   $PW_COMMAND <ni.scf.$diago.in >ni.scf.$diago.out
DM>  done
DM>   running the band-structure calculation for Ni...At line 70 of file
DM> error.F90 (Unit 6)
DM> STOP 2
DM>  done
DM>   cleaning /scratch... done
DM>   running the scf calculation for
DM> Si...examples/example01/./run_example: line 570:  3402 Violaci?n de
DM> segmento   $PW_COMMAND <si.scf.$diago.in >si.scf.$diago.out
DM>  done
DM>   running the band-structure calculation for
DM> Si...examples/example01/./run_example: line 570:  3404 Violaci?n de
DM> segmento   $PW_COMMAND <si.band.$diago.in >si.band.$diago.out
DM>  done
DM>   cleaning /scratch... done
DM>   running the scf calculation for
DM> Al...examples/example01/./run_example: line 570:  3407 Violaci?n de
DM> segmento   $PW_COMMAND <al.scf.$diago.in >al.scf.$diago.out
DM>  done
DM>   running the band-structure calculation for Al... done
DM>   cleaning /scratch... done
DM>   running the scf calculation for
DM> Cu...examples/example01/./run_example: line 570:  3412 Violaci?n de
DM> segmento   $PW_COMMAND <cu.scf.$diago.in >cu.scf.$diago.out
DM>  done
DM>   running the band-structure calculation for
DM> Cu...examples/example01/./run_example: line 570:  3414 Violaci?n de
DM> segmento   $PW_COMMAND <cu.band.$diago.in >cu.band.$diago.out
DM>  done
DM>   cleaning /scratch... done
DM>   running the scf calculation for
DM> Ni...examples/example01/./run_example: line 570:  3417 Violaci?n de
DM> segmento   $PW_COMMAND <ni.scf.$diago.in >ni.scf.$diago.out
DM>  done
DM>   running the band-structure calculation for
DM> Ni...examples/example01/./run_example: line 570:  3419 Violaci?n de
DM> segmento   $PW_COMMAND <ni.band.$diago.in >ni.band.$diago.out
DM>  done
DM> ____________________________________________________________________________
DM> |Universidad Nacional de Colombia
DM> |Grupo de Qu?mica Teorica
DM> |diegovmorenor at gmail.com
DM> |dvmorenor at unal.edu.co
DM> _______________________________________________
DM> Pw_forum mailing list
DM> Pw_forum at pwscf.org
DM> http://www.democritos.it/mailman/listinfo/pw_forum
DM> 
DM> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From diegovmorenor at gmail.com  Fri Apr 15 23:53:16 2005
From: diegovmorenor at gmail.com (Diego Moreno)
Date: Fri, 15 Apr 2005 16:53:16 -0500
Subject: [Pw_forum] Re: Pw_forum digest, Vol 1 #613 - 12 msgs
In-Reply-To: <3af87fff050415144471e3d299@mail.gmail.com>
References: <20050415202301.3054.38893.Mailman@democritos.sissa.it>
	 <3af87fff050415144471e3d299@mail.gmail.com>
Message-ID: <3af87fff05041514536433902f@mail.gmail.com>

Sorry correction
Paolo write:
> or a different compiler: g95 is rather usable, and I think it is now possible
> to load mkl with g95  
I work g95 (3.5.0) 4.0.0 no work with pw
____________________________________________________________________________
|Universidad Nacional de Colombia
|Grupo de Qu?mica Teorica
|diegovmorenor at gmail.com
|dvmorenor at unal.edu.co


From bwiendlocha at interia.pl  Sat Apr 16 12:37:16 2005
From: bwiendlocha at interia.pl (Bartek Wiendlocha)
Date: 16 Apr 2005 12:37:16 +0200
Subject: [Pw_forum] force constants units
Message-ID: <20050416103716.197D5B9F8A@poczta.interia.pl>

Dear Paolo,

Thank You for help with *.fc file. I've got two more questions:

1. are the force constants in Ry/bohr^2 ?
2. I want to calculate 'total' force constant matrix (3n x 3n, n= # of atoms in unit cell). So, for atom 'na', force polarization 'i' and displacement polarization 'j', I have to sum all the force_constant(m1,m2,m3,i,j,na,nb) over 'm1,m2,m3' and 'nb'. And the result will be k_j^i :
F^i(na) = - k_j^i*u_j(na)
which will give me total force on 'na' in the direction i 'F^i(na)' when moving that atom ('na') in the direction 'j' with displacement 'u_j(na)'. Am I right?

Thanks in advance,
Bartek

> m1 m2 m3  force_constant(m1,m2,m3,i,j,na,nb) 
> where m1=1,...,n1, m2=1,...,n2, m3=1,...,n3, define a lattice vector R:
>   R = (m1-1)*tau1 + (m2-1)*tau2 + (m3-1)*tau3
> So: force on atom na in direction i, when moving atom nb in direction j,
> in a cell that is R far away

----------------------------------------------------------------------
Startuj z INTERIA.PL! >>> http://link.interia.pl/f186c 



From jaita at jncasr.ac.in  Sat Apr 16 13:01:22 2005
From: jaita at jncasr.ac.in (Jaita Paul)
Date: Sat, 16 Apr 2005 16:31:22 +0530 (IST)
Subject: [Pw_forum] memory
In-Reply-To: <20050416103716.197D5B9F8A@poczta.interia.pl>
References: <20050416103716.197D5B9F8A@poczta.interia.pl>
Message-ID: <45833.202.41.111.151.1113649282.squirrel@202.41.111.151>

Dear all,

Before running pw.x calcs i gave a check on the memory estimate of the
file.with 3 k points the estimated mem was 5.2 GB for a unit cell with 91
atoms-when i reduce the k-points to a single(gamma)point then also the
estimated mem remains the same. the no. of plane waves reduces to
half(from 31000 to 16000) when i change the k point mesh.i cannot figure
out the mistake....
can anyone help me?cud this arise out of wrong input atomic coords?

regards,
Jaita.


From baroni at sissa.it  Sat Apr 16 13:47:53 2005
From: baroni at sissa.it (Stefano Baroni)
Date: Sat, 16 Apr 2005 13:47:53 +0200
Subject: [Pw_forum] memory
In-Reply-To: <45833.202.41.111.151.1113649282.squirrel@202.41.111.151>
References: <20050416103716.197D5B9F8A@poczta.interia.pl> <45833.202.41.111.151.1113649282.squirrel@202.41.111.151>
Message-ID: <ed67bf0c258bee3c1ffbd23469cbfd5c@sissa.it>

Dear Jaita,

the "mistery" should only arise for a gamma-only calculation. In this 
case the number of plane waves, strictly speaking, remains roughly the 
same, but only half of them are really used because, due to 
time-reversal invariance, wavefunctions at k=0 can always be chosen to 
be real. i.e. the number of PW's is the same, but the number of 
plane-wave coefficients (which is what matters memory-wise) is halved.

Stefano

On Apr 16, 2005, at 1:01 PM, Jaita Paul wrote:

> Dear all,
>
> Before running pw.x calcs i gave a check on the memory estimate of the
> file.with 3 k points the estimated mem was 5.2 GB for a unit cell with 
> 91
> atoms-when i reduce the k-points to a single(gamma)point then also the
> estimated mem remains the same. the no. of plane waves reduces to
> half(from 31000 to 16000) when i change the k point mesh.i cannot 
> figure
> out the mistake....
> can anyone help me?cud this arise out of wrong input atomic coords?
>
> regards,
> Jaita.
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
---
Stefano Baroni    ---  SISSA  &  DEMOCRITOS National Simulation Center
via Beirut 2-4 34014 Trieste Grignano / [+39] 040 3787 406 (tel) -528 
(fax)

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
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From phyliul at nus.edu.sg  Sat Apr 16 15:33:46 2005
From: phyliul at nus.edu.sg (Liu Lei)
Date: Sat, 16 Apr 2005 21:33:46 +0800
Subject: [Pw_forum] 3 questions about elph file of Calculation of electron-phonon interaction coefficients
Message-ID: <353B84412D651A43BA886B3EDCDB8B9A06A751@MBOX03.stf.nus.edu.sg>

Dear PWscf developers and users,

 

I just did calculation of electron-phonon interaction coefficients on
MgB2 using GGA.

 

I am very confused about the output elph file I got, could you please
help me about that?

 

1st question, which Gaussian Broadening value should be right?

2nd question, what gamma values stand for?

3rd question, why gamma value corresponding to the biggest two lambda(
7)&(8) got gamma=********** GHz?

 

Thanks a lot and best regards,

 

LIU, LEI

 

 

The below is part of the output elph file at gamma point I got: 

 

     Atomic displacements:

     There are   6 irreducible representations

 

     Representation     1      2 modes - To be done

 

     Representation     2      1 modes - To be done

 

     Representation     3      1 modes - To be done

 

     Representation     4      1 modes - To be done

 

     Representation     5      2 modes - To be done

 

     Representation     6      2 modes - To be done

     PHONON       :  1m30.44s CPU time

 

     electron-phonon interaction  ...

 

     Gaussian Broadening:   0.010 Ry, ngauss=   1

     DOS =  5.198430 states/spin/Ry/Unit Cell at Ef=  8.662562 eV

     double delta at Ef =693.041579

     lambda( 1)= -0.000133   gamma= -0.003329 GHz

     lambda( 2)= -0.000133   gamma= -0.003329 GHz

     lambda( 3)=  0.000000   gamma=  0.000000 GHz

     lambda( 4)= -0.000739   gamma= -0.370550 GHz

     lambda( 5)= -0.000739   gamma= -0.370550 GHz

     lambda( 6)=  0.000000   gamma=  0.000000 GHz

     lambda( 7)=  5.420169   gamma=********** GHz

     lambda( 8)=  5.420169   gamma=********** GHz

     lambda( 9)=  0.000811   gamma=  1.719525 GHz

     Gaussian Broadening:   0.020 Ry, ngauss=   1

     DOS =  4.897174 states/spin/Ry/Unit Cell at Ef=  8.654971 eV

     double delta at Ef =364.930422

     lambda( 1)=  0.000579   gamma=  0.013666 GHz

     lambda( 2)=  0.000579   gamma=  0.013666 GHz

     lambda( 3)=  0.000000   gamma=  0.000000 GHz

     lambda( 4)=  0.004037   gamma=  1.906981 GHz

     lambda( 5)=  0.004037   gamma=  1.906981 GHz

     lambda( 6)=  0.000000   gamma=  0.000000 GHz

     lambda( 7)=  3.742847   gamma=********** GHz

     lambda( 8)=  3.742847   gamma=********** GHz

     lambda( 9)=  0.000427   gamma=  0.851899 GHz

                                    ......

     Gaussian Broadening:   0.100 Ry, ngauss=   1

     DOS =  4.261566 states/spin/Ry/Unit Cell at Ef=  8.675412 eV

     double delta at Ef = 75.872648

     lambda( 1)= -0.012885   gamma= -0.264534 GHz

     lambda( 2)= -0.012885   gamma= -0.264534 GHz

     lambda( 3)=  0.002440   gamma=  0.121909 GHz

     lambda( 4)=  0.003925   gamma=  1.613456 GHz

     lambda( 5)=  0.003925   gamma=  1.613456 GHz

     lambda( 6)= -0.000183   gamma= -0.112090 GHz

     lambda( 7)=  1.048348   gamma=********** GHz

     lambda( 8)=  1.048348   gamma=********** GHz

     lambda( 9)=  0.000068   gamma=  0.117765 GHz

 

 

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From bwiendlocha at interia.pl  Sat Apr 16 17:30:47 2005
From: bwiendlocha at interia.pl (Bartek Wiendlocha)
Date: 16 Apr 2005 17:30:47 +0200
Subject: [Pw_forum] correction to my  previous message ab. force constants
Message-ID: <20050416153047.BE84E33E865@poczta.interia.pl>

I have read my previous message and I have a correction (forgive me..)
so:
2.I want to calculate 'total' force constant matrix (3n x 3n, n= # of
atoms in unit cell). So, for atom 'nb', force polarization 'i' and
displacement polarization 'j', I have to sum all the
force_constant(m1,m2,m3,i,j,na,nb) over 'm1,m2,m3'.It will give me a FC(nb,na) for atom 'nb' coming from interactions with atom 'na' (because of the 3 Newton's law, force on atom na = -force on atom nb).Then if I sum FC(nb,na) over 'na' I'll get the total force constant for atom 'nb': k_j^i(nb) :
F^i(nb) = - k_j^i(nb)*u_j(nb)
which will give me total force (from interactions with all atoms in crystal) acting on 'nb' in the direction i 'F^i(nb)' when
moving atom 'nb' in the direction 'j' with displacement 'u_j. 
Now it seems more sensible for me, but i'm not sure. Please tell me if it's OK..

Thanks again,
Bartek

----------------------------------------------------------------------
Startuj z INTERIA.PL! >>> http://link.interia.pl/f186c 



From eyvaz_isaev at yahoo.com  Sat Apr 16 22:16:35 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sat, 16 Apr 2005 13:16:35 -0700 (PDT)
Subject: [Pw_forum] 3 questions about elph file of Calculation of electron-phonon interaction coefficients
In-Reply-To: 6667
Message-ID: <20050416201635.88559.qmail@web60302.mail.yahoo.com>

Hi,
 
> 
> 1st question, which Gaussian Broadening value should
> be right?

It depends on convergence of \lambda over the
"degauss" parameter. You should try to locate some
interval for degauss where  changes for \lambda are
not considerable.

> 
> 2nd question, what gamma values stand for?
> 

That is so-called phonon linewidth, and caused by
coupling of two electrons at the Fermi surface.
It is used to obtain the spectral function 
\alpha^2F(\omega) which in turn used to calculate
\lambda.

I suggest before doing such a kind of calculations you
should read some texbook. At least, see Savrasovs'
paper in PRB. 

> 3rd question, why gamma value corresponding to the
> biggest two lambda(
> 7)&(8) got gamma=********** GHz?
> 

It is due to formatted record. It means that you have 
got some \gamma >999.999999GHz.
Besides, some \gamma you have got (sorry!) are
negative. 
It should be positive by definition, you can try check
convergence of \gamma in dependent on cutoff energy
and k-points sampling.
 
Bests,
Eyvaz.

> 
> Thanks a lot and best regards,
> 
> 
> 
> LIU, LEI
> 
>  
> 
>  
> 
> The below is part of the output elph file at gamma
> point I got: 
> 
>  
> 
>      Atomic displacements:
> 
>      There are   6 irreducible representations
> 
>  
> 
>      Representation     1      2 modes - To be done
> 
>  
> 
>      Representation     2      1 modes - To be done
> 
>  
> 
>      Representation     3      1 modes - To be done
> 
>  
> 
>      Representation     4      1 modes - To be done
> 
>  
> 
>      Representation     5      2 modes - To be done
> 
>  
> 
>      Representation     6      2 modes - To be done
> 
>      PHONON       :  1m30.44s CPU time
> 
>  
> 
>      electron-phonon interaction  ...
> 
>  
> 
>      Gaussian Broadening:   0.010 Ry, ngauss=   1
> 
>      DOS =  5.198430 states/spin/Ry/Unit Cell at Ef=
>  8.662562 eV
> 
>      double delta at Ef =693.041579
> 
>      lambda( 1)= -0.000133   gamma= -0.003329 GHz
> 
>      lambda( 2)= -0.000133   gamma= -0.003329 GHz
> 
>      lambda( 3)=  0.000000   gamma=  0.000000 GHz
> 
>      lambda( 4)= -0.000739   gamma= -0.370550 GHz
> 
>      lambda( 5)= -0.000739   gamma= -0.370550 GHz
> 
>      lambda( 6)=  0.000000   gamma=  0.000000 GHz
> 
>      lambda( 7)=  5.420169   gamma=********** GHz
> 
>      lambda( 8)=  5.420169   gamma=********** GHz
> 
>      lambda( 9)=  0.000811   gamma=  1.719525 GHz
> 
>      Gaussian Broadening:   0.020 Ry, ngauss=   1
> 
>      DOS =  4.897174 states/spin/Ry/Unit Cell at Ef=
>  8.654971 eV
> 
>      double delta at Ef =364.930422
> 
>      lambda( 1)=  0.000579   gamma=  0.013666 GHz
> 
>      lambda( 2)=  0.000579   gamma=  0.013666 GHz
> 
>      lambda( 3)=  0.000000   gamma=  0.000000 GHz
> 
>      lambda( 4)=  0.004037   gamma=  1.906981 GHz
> 
>      lambda( 5)=  0.004037   gamma=  1.906981 GHz
> 
>      lambda( 6)=  0.000000   gamma=  0.000000 GHz
> 
>      lambda( 7)=  3.742847   gamma=********** GHz
> 
>      lambda( 8)=  3.742847   gamma=********** GHz
> 
>      lambda( 9)=  0.000427   gamma=  0.851899 GHz
> 
>                                     ......
> 
>      Gaussian Broadening:   0.100 Ry, ngauss=   1
> 
>      DOS =  4.261566 states/spin/Ry/Unit Cell at Ef=
>  8.675412 eV
> 
>      double delta at Ef = 75.872648
> 
>      lambda( 1)= -0.012885   gamma= -0.264534 GHz
> 
>      lambda( 2)= -0.012885   gamma= -0.264534 GHz
> 
>      lambda( 3)=  0.002440   gamma=  0.121909 GHz
> 
>      lambda( 4)=  0.003925   gamma=  1.613456 GHz
> 
>      lambda( 5)=  0.003925   gamma=  1.613456 GHz
> 
>      lambda( 6)= -0.000183   gamma= -0.112090 GHz
> 
>      lambda( 7)=  1.048348   gamma=********** GHz
> 
>      lambda( 8)=  1.048348   gamma=********** GHz
> 
>      lambda( 9)=  0.000068   gamma=  0.117765 GHz
> 
>  
> 
>  
> 
> 

__________________________________________________
Do You Yahoo!?
Tired of spam?  Yahoo! Mail has the best spam protection around 
http://mail.yahoo.com 


From diegovmorenor at gmail.com  Sat Apr 16 23:08:29 2005
From: diegovmorenor at gmail.com (Diego Moreno)
Date: Sat, 16 Apr 2005 16:08:29 -0500
Subject: [Pw_forum] Re: Pw_forum digest, Vol 1 #613 - 12 msgs
In-Reply-To: <Pine.LNX.4.44.0504152348510.28598-100000@yello.theochem.ruhr-uni-bochum.de>
References: <3af87fff050415144471e3d299@mail.gmail.com>
	 <Pine.LNX.4.44.0504152348510.28598-100000@yello.theochem.ruhr-uni-bochum.de>
Message-ID: <3af87fff05041614088686985@mail.gmail.com>

Eureka Thanks all, for you help for my problem whith intel PC,
compilation with ifc 8.1 and atlas from Axel
thanks Axel!!
_____________________________________________________
|Universidad Nacional de Colombia
|Grupo de Qu?mica Teorica
|diegovmorenor at gmail.com
|dvmorenor at unal.edu.co

On 4/15/05, Axel Kohlmeyer <axel.kohlmeyer at theochem.ruhr-uni-bochum.de> wrote:
> 
> On Fri, 15 Apr 2005, Diego Moreno wrote:
> 
> DM> Thanks for response; (Paolo Giannozzi) and (Lilong Li)
> DM>   running pw.x as:  /opt/espresso-2.1.3/bin/pw.x
> DM>
> DM> Paolo write:
> DM> > or a different compiler: g95 is rather usable, and I think it is now possible
> DM> > to load mkl with g95  (3.5.0) 4.0.0 no work with pw
> DM>
> DM> I configure
> DM> ./configure F90=g95 LIBDIRS="/opt/intel/mkl721/lib/32 /usr/lib /usr/include"
> 
> dear diego,
> i trust you have done a 'make clean; make all' in between so you
> have new binaries.
> 
> to rule out whether MKL is the culprit, you could compile the
> code with the internal BLAS/LAPACK by setting MYLIB to blas_and_lapack
> or try the ATLAS binaries from
> http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-linux.html#atlas
> 
> for them you need to set MYLIB to empty and add (assuming you have p4)
> -L/some/path/to/atlas -latlas_p4 to LIBS
> 
> regards,
>         axel.
>


From giannozz at nest.sns.it  Sun Apr 17 23:44:30 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Sun, 17 Apr 2005 23:44:30 +0200
Subject: [Pw_forum] 3 questions about elph file of Calculation of electron-phonon interaction coefficients
In-Reply-To: <353B84412D651A43BA886B3EDCDB8B9A06A751@MBOX03.stf.nus.edu.sg>
References: <353B84412D651A43BA886B3EDCDB8B9A06A751@MBOX03.stf.nus.edu.sg>
Message-ID: <200504172344.30918.giannozz@nest.sns.it>

On Saturday 16 April 2005 15:33, Liu Lei wrote:

> I just did calculation of electron-phonon interaction coefficients on
> MgB2 using GGA. [...]
> 1st question, which Gaussian Broadening value should be right?

in MgB2, calculating phonons and electron-phonon coefficients is the 
easy part; getting them right, i.e. converged, is the difficult part. Of
course, the important phonons and electron-phonon coefficients are 
by far the slowest to converge

Anyway: there are many published calculations on MgB2. You can
use those results to have an idea of what k-point grids and broadenings
are needed and to check your results. For sure, you need a lot of k-points.

Ten values of the gaussian broadening are reported in the evaluation 
of the double-grid because this helps you in locating a range of k-points 
and of broadenings that yield stable results. The code is in PH/elphon.f90 
and it is quite easy to understand and to modify. 

Paolo






From xywu at imr.ac.cn  Mon Apr 18 10:34:19 2005
From: xywu at imr.ac.cn (xywu)
Date: Mon, 18 Apr 2005 16:34:19 +0800
Subject: [Pw_forum] something wrong in relax, BFGS
Message-ID: <opspe53hber4ynk6@localhost.localdomain>


Dear All,

  There're something wrong in relax.

The follows occurs:

---------------
     number of scf cycles    = 117
      number of bfgs steps    =  62

      energy old              =    -161.4284071964 ryd
      energy new              =    -161.4284071569 ryd

      CASE: energy_new > energy_old

      new trust radius        =       0.0000032530 bohr


      WARNING :  something is going wrong
---------------------
Then the scf cycle continues ,but the bfgs step does not.


Please give me some advice.Thank you in advance!

The input file is as follows:


  &CONTROL
                        title = 'A--0.01-' ,
                  calculation = 'relax' ,
                 restart_mode = 'from_scratch' ,
                       outdir = '/root/tmp/' ,
                   pseudo_dir = '/root/software/pwscf/espresso/pseudo/' ,
                       prefix = 'A--0.01-' ,
                        nstep = 150 ,
                      tstress = .true. ,
                      tprnfor = .true. ,
                      tefield = .true. ,
  /
  &SYSTEM
                        ibrav = 6,
                    celldm(1) = 10.2,
                    celldm(3) = 5,
                          nat = 19,
                         ntyp = 2,
                      ecutwfc = 25 ,
                      ecutrho = 120 ,
                  occupations = 'smearing' ,
                      degauss = 0.005 ,
                     smearing = 'gaussian' ,
                         edir = 3 ,
                      emaxpos = 0.71 ,
                       eopreg = 0.01 ,
                         eamp = 0.01 ,
  /
  &ELECTRONS
             electron_maxstep = 100,
                     conv_thr = 1.0d-8 ,
                  mixing_mode = 'plain' ,
                  mixing_beta = 0.1 ,
                  mixing_ndim = 16,
              diagonalization = 'cg' ,
  /
  &IONS
                 ion_dynamics = 'bfgs' ,
                      upscale = 10 ,
      potential_extrapolation = 'wfc2' ,
  /
ATOMIC_SPECIES
    Si   28.08600  Si.pz-vbc.UPF
     N   14.00670  N.pz-vbc.UPF
ATOMIC_POSITIONS angstrom
    Si      0.000000000    0.000000000    5.397600000
    Si      2.698800000    2.698800000    5.397600000
    Si      1.349400000    4.048200000    4.048200000
    Si      4.048200000    1.349400000    4.048200000
    Si      1.349400000    4.048200000    9.445800000
    Si      4.048200000    1.349400000    9.445800000
    Si      0.000000000    2.698800000    2.698800000    0  0  0
    Si      2.698800000    0.000000000    2.698800000    0  0  0
    Si      0.000000000    2.698800000    8.096400000
    Si      2.698800000    0.000000000    8.096400000
    Si      1.349400000    1.349400000    1.349400000    0  0  0
    Si      4.048200000    4.048200000    1.349400000    0  0  0
    Si      1.349400000    1.349400000    6.747000000
    Si      4.048200000    4.048200000    6.747000000
    Si      0.000000000    0.000000000    0.000000000    0  0  0
    Si      2.698800000    2.698800000    0.000000000    0  0  0
    Si      0.000000000    0.000000000   10.795200000
    Si      2.698800000    2.698800000   10.795200000
     N      2.698800000    2.698800000   16.795200000    1  1  0
K_POINTS automatic
   4 4 1   1 1 1



xywu
xywu at imr.ac.cn




From g.ballabio at cineca.it  Mon Apr 18 10:57:33 2005
From: g.ballabio at cineca.it (Gerardo Ballabio)
Date: Mon, 18 Apr 2005 10:57:33 +0200 (MEST)
Subject: [Pw_forum] segmentation fault
In-Reply-To: <200504152044.58657.giannozz@nest.sns.it> (from
	giannozz@nest.sns.it on Fri Apr 15 20:44:58 2005)
References: <3af87fff0504141646c99cc9d@mail.gmail.com>
	<425FE61D.9000908@unc.edu> <200504152044.58657.giannozz@nest.sns.it>
Message-ID: <1113814651l.4009l.0l@nb-ballabio.cineca.it>

On 04/15/05 20:44:58, Paolo Giannozzi wrote:
> maybe there is some incompatibility betwen debian sarge and the  
> Intel Intel compiler. i think that ifort is expected to work only  
> on a handful of distributions, in particular Red Hat.

I've been using it for more than one year, no problems.
I'd rather suggest trying the last revision of Intel compilers.

Gerardo



From himanshu at apsara.barc.ernet.in  Mon Apr 18 11:40:18 2005
From: himanshu at apsara.barc.ernet.in (himanshu at apsara.barc.ernet.in)
Date: Mon, 18 Apr 2005 15:10:18 +0530 (IST)
Subject: [Pw_forum] cvs version for raman
Message-ID: <1113817218.42638082c4a97@bts.barc.ernet.in>

Dear Dr. Paolo
I am also want to calculate raman intensity for periodic solids. Please tell me 
from where can I get the cvs version. Thanks in anticipation
whith Best Regards
Himanshu 



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



From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Mon Apr 18 12:25:35 2005
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Mon, 18 Apr 2005 12:25:35 +0200 (CEST)
Subject: [Pw_forum] cvs version for raman
In-Reply-To: <1113817218.42638082c4a97@bts.barc.ernet.in>
Message-ID: <Pine.LNX.4.44.0504181148390.29987-100000@yello.theochem.ruhr-uni-bochum.de>

On Mon, 18 Apr 2005 himanshu at apsara.barc.ernet.in wrote:

dear himanshu,

there should be a file README.cvs in your pwscf package
that explains how you get access. but you should be aware, 
that this version is constantly changed and amended. so
you should update, recompile and retest, bevore reporting
a bug. the cvs version may not even compile or work properly.

so it is most useful if you want to help in developing new 
features, improve or debug the existing ones.

you should never, _never_ use it for 'production' calculations.

regards,
	axel kohlmeyer.

H> Dear Dr. Paolo
H> I am also want to calculate raman intensity for periodic solids. Please tell me 
H> from where can I get the cvs version. Thanks in anticipation
H> whith Best Regards
H> Himanshu 
H> 
H> 
H> 
H> -------------------------------------------------
H> 
H> _______________________________________________
H> Pw_forum mailing list
H> Pw_forum at pwscf.org
H> http://www.democritos.it/mailman/listinfo/pw_forum
H> 
H> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From giannozz at nest.sns.it  Mon Apr 18 16:12:49 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 18 Apr 2005 14:12:49 +0000
Subject: [Pw_forum] cvs version for raman
In-Reply-To: <Pine.LNX.4.44.0504181148390.29987-100000@yello.theochem.ruhr-uni-bochum.de>
References: <Pine.LNX.4.44.0504181148390.29987-100000@yello.theochem.ruhr-uni-bochum.de>
Message-ID: <200504181412.49221.giannozz@nest.sns.it>

On Monday 18 April 2005 10:25, Axel Kohlmeyer wrote:

> you should never, _never_ use it for 'production' calculations.

really? this is what I am doing right now :-) but I agree that only
people who know, or are willing to learn, what to do in case of 
trouble should use the cvs branch

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From giannozz at nest.sns.it  Mon Apr 18 20:01:56 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Mon, 18 Apr 2005 18:01:56 +0000
Subject: [Pw_forum] Intensive load of cpu, mpich during pw.x or not?
In-Reply-To: <425A8E60.000003.15814@soapbox.yandex.ru>
References: <425A8E60.000003.15814@soapbox.yandex.ru>
Message-ID: <200504181801.57031.giannozz@nest.sns.it>

On Monday 11 April 2005 14:49, Sergey Lisenkov wrote:

> I wondering how frequently pw.x writes/reads data to/from the disks

quite frequently, since it was designed to minimize the amount 
of things kept in memory:

- In the initialization phase, the potential, the indices of k+G and
wavefunctions for all k are written. 

- For each scf iteration and for each k-point, one reads [*] the 
indices of k+G and the wavefunctions from previous scf iteration, 
and writes the new wavefunctions.

- When the new charge density is calculated, no I/O is required
unless disk_io='high'; then the new potential is calculated and
written to file. 

- At each structural optimization step there is some additional I/O 
for charge and wavefunctions extrapolation.

[*] unless there is only one k-point per processor, in which case
there is no point in re-reading what is already in memory

It shouldn't be difficult to keep everything in memory, with relatively
little disruption to the code, but it is something that must be done
with great care. 

> how intensively it uses mpi?

a lot. If the R- and G-space grids are distributed, each 3d FFT uses 
mpi.

P.

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From sbraccia at sissa.it  Mon Apr 18 23:44:38 2005
From: sbraccia at sissa.it (Carlo Sbraccia)
Date: Mon, 18 Apr 2005 23:44:38 +0200 (CEST)
Subject: [Pw_forum] something wrong in relax, BFGS
In-Reply-To: <opspe53hber4ynk6@localhost.localdomain>
References: <opspe53hber4ynk6@localhost.localdomain>
Message-ID: <Pine.LNX.4.61.0504182343420.31451@shannon-02.sissa.it>

Dear xywu,

in order to understand what is happening I need the complete output file.

carlo

On Mon, 18 Apr 2005, xywu wrote:

>
>
> Dear All,
>
> There're something wrong in relax.
>
> The follows occurs:
>
> ---------------
>    number of scf cycles    = 117
>     number of bfgs steps    =  62
>
>     energy old              =    -161.4284071964 ryd
>     energy new              =    -161.4284071569 ryd
>
>     CASE: energy_new > energy_old
>
>     new trust radius        =       0.0000032530 bohr
>
>
>     WARNING :  something is going wrong
> ---------------------
> Then the scf cycle continues ,but the bfgs step does not.
>
>
> Please give me some advice.Thank you in advance!
>
> The input file is as follows:
>
>
> &CONTROL
>                       title = 'A--0.01-' ,
>                 calculation = 'relax' ,
>                restart_mode = 'from_scratch' ,
>                      outdir = '/root/tmp/' ,
>                  pseudo_dir = '/root/software/pwscf/espresso/pseudo/' ,
>                      prefix = 'A--0.01-' ,
>                       nstep = 150 ,
>                     tstress = .true. ,
>                     tprnfor = .true. ,
>                     tefield = .true. ,
> /
> &SYSTEM
>                       ibrav = 6,
>                   celldm(1) = 10.2,
>                   celldm(3) = 5,
>                         nat = 19,
>                        ntyp = 2,
>                     ecutwfc = 25 ,
>                     ecutrho = 120 ,
>                 occupations = 'smearing' ,
>                     degauss = 0.005 ,
>                    smearing = 'gaussian' ,
>                        edir = 3 ,
>                     emaxpos = 0.71 ,
>                      eopreg = 0.01 ,
>                        eamp = 0.01 ,
> /
> &ELECTRONS
>            electron_maxstep = 100,
>                    conv_thr = 1.0d-8 ,
>                 mixing_mode = 'plain' ,
>                 mixing_beta = 0.1 ,
>                 mixing_ndim = 16,
>             diagonalization = 'cg' ,
> /
> &IONS
>                ion_dynamics = 'bfgs' ,
>                     upscale = 10 ,
>     potential_extrapolation = 'wfc2' ,
> /
> ATOMIC_SPECIES
>   Si   28.08600  Si.pz-vbc.UPF
>    N   14.00670  N.pz-vbc.UPF
> ATOMIC_POSITIONS angstrom
>   Si      0.000000000    0.000000000    5.397600000
>   Si      2.698800000    2.698800000    5.397600000
>   Si      1.349400000    4.048200000    4.048200000
>   Si      4.048200000    1.349400000    4.048200000
>   Si      1.349400000    4.048200000    9.445800000
>   Si      4.048200000    1.349400000    9.445800000
>   Si      0.000000000    2.698800000    2.698800000    0  0  0
>   Si      2.698800000    0.000000000    2.698800000    0  0  0
>   Si      0.000000000    2.698800000    8.096400000
>   Si      2.698800000    0.000000000    8.096400000
>   Si      1.349400000    1.349400000    1.349400000    0  0  0
>   Si      4.048200000    4.048200000    1.349400000    0  0  0
>   Si      1.349400000    1.349400000    6.747000000
>   Si      4.048200000    4.048200000    6.747000000
>   Si      0.000000000    0.000000000    0.000000000    0  0  0
>   Si      2.698800000    2.698800000    0.000000000    0  0  0
>   Si      0.000000000    0.000000000   10.795200000
>   Si      2.698800000    2.698800000   10.795200000
>    N      2.698800000    2.698800000   16.795200000    1  1  0
> K_POINTS automatic
>  4 4 1   1 1 1
>
>
>
> xywu
> xywu at imr.ac.cn
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


From quevedin at gmail.com  Tue Apr 19 18:51:20 2005
From: quevedin at gmail.com (Lucas Fernandez Seivane)
Date: Tue, 19 Apr 2005 18:51:20 +0200
Subject: [Pw_forum] segmentation fault
In-Reply-To: <1113814651l.4009l.0l@nb-ballabio.cineca.it>
References: <3af87fff0504141646c99cc9d@mail.gmail.com>
	 <425FE61D.9000908@unc.edu> <200504152044.58657.giannozz@nest.sns.it>
	 <1113814651l.4009l.0l@nb-ballabio.cineca.it>
Message-ID: <2ebe300a0504190951f3181ad@mail.gmail.com>

There is a well known problem with version 8 of intel and pthreads
(that are used both in Debian Woody and Sarge) that cause segfaults.
It is solved using version 7.

On 4/18/05, Gerardo Ballabio <g.ballabio at cineca.it> wrote:
> On 04/15/05 20:44:58, Paolo Giannozzi wrote:
> > maybe there is some incompatibility betwen debian sarge and the
> > Intel Intel compiler. i think that ifort is expected to work only
> > on a handful of distributions, in particular Red Hat.
> 
> I've been using it for more than one year, no problems.
> I'd rather suggest trying the last revision of Intel compilers.
> 
> Gerardo
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


From proffess at yandex.ru  Wed Apr 20 08:34:53 2005
From: proffess at yandex.ru (Sergey Lisenkov)
Date: Wed, 20 Apr 2005 10:34:53 +0400 (MSD)
Subject: [Pw_forum] Convergence within electric field
Message-ID: <4265F80D.000007.27969@pantene.yandex.ru>

Dear PWscf authors and users,

I would like to study a system under electric field. First of all, I relaxed my structure without electric field. I got the convergence (with respect to k-points and geometry) using 5 k-points:

1kpt.out:     Final energy            =    -890.3164211588 ryd
2kpt.out:     Final energy            =    -890.2930246276 ryd
3kpt.out:     Final energy            =    -890.2927598985 ryd
4kpt.out:     Final energy            =    -890.2930024805 ryd
5kpt.out:     Final energy            =    -890.2930121231 ryd

After that I started the calculations using relaxed geometry and applied electric field. So, the convergence with respect to both k-points and geometry is not yet achieved:

 6kpt.out:     Final energy            =    -900.8160339804 ryd
 7kpt.out:     Final energy            =    -900.8186989102 ryd
 8kpt.out:     Final energy            =    -900.8184366599 ryd
 9kpt.out:     Final energy            =    -900.8178203905 ryd
10kpt.out:     Final energy            =    -900.8176632906 ryd
11kpt.out:     Final energy            =    -900.8174330457 ryd
12kpt.out:     Final energy            =    -900.8171295549 ryd
13kpt.out:     Final energy            =    -900.8172131375 ryd
14kpt.out:     Final energy            =    -900.8170159823 ryd
15kpt.out:     Final energy            =    -900.8166501310 ryd

For each calculation (I mean increasing k-points) it takes around 30 bfgs steps. Is it normal behavior?

 Thank you very much,
   Sergey





From giannozz at nest.sns.it  Wed Apr 20 11:50:39 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 20 Apr 2005 09:50:39 +0000
Subject: [Pw_forum] correction to my  previous message ab. force constants
In-Reply-To: <20050416153047.BE84E33E865@poczta.interia.pl>
References: <20050416153047.BE84E33E865@poczta.interia.pl>
Message-ID: <200504200950.39753.giannozz@nest.sns.it>

On Saturday 16 April 2005 15:30, Bartek Wiendlocha wrote:

> 2. [...] if I sum FC(nb,na) over 'na' I'll get the total force constant for
> atom 'nb': k_j^i(nb) : F^i(nb) = - k_j^i(nb)*u_j(nb) which will give me
> total force (from interactions with all atoms in crystal) acting on 'nb' 
> in the direction i 'F^i(nb)' when moving atom 'nb' in the direction 'j' 
> with displacement 'u_j. 
> Now it seems more sensible for me, but i'm not sure. Please tell me
> if it's OK..

it looks ok to me, but it also seems to me that you get the same
information that is stored in the dynamical matrix at q=0 .

Everything is in atomic (Rydeberg) units: e^2=2, m=1/2, hbar=1
unless explicitely specified otherwise

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From giannozz at nest.sns.it  Wed Apr 20 14:05:33 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Wed, 20 Apr 2005 12:05:33 +0000
Subject: [Pw_forum] EXC (hybride) functionals
In-Reply-To: <42639F6A.32562.C2B43CF@localhost>
References: <20050415185104.343.qmail@web60307.mail.yahoo.com> <42639F6A.32562.C2B43CF@localhost>
Message-ID: <200504201205.33563.giannozz@nest.sns.it>

On Monday 18 April 2005 09:52, Jose C. Conesa wrote:

> Indeed computing exact exchange (to be able to use an hybrid
> functional) is very computer-intensive.

the straightforward algorithm with plane waves is described in
Chawla and Voth, J. Chem. Phys. 108, 4697 (1998). It is perfectly 
feasible but very slow. I guess this is what is implemented in CPMD

> An alternative to LDA+U seems to be self-interaction correction.
> Normally this is also rather computer-intensive

also rather ill-defined, at least in the original formulation: "the
self-interaction of one KS overlapping with many others is not a 
well-defined quantity" (Harris and Ballone, Chem.Phys.Lett. 303, 
420 (1999)). 

> but there are some proposals on approximations to it which 
> claim that is is possible to do it more tractable (e.g. Filippetti and
> Spaldin, PRB 67, 125109, 2003). Has someone experience or more
> detailed information on their behavior for different types of systems,
> their ease of implementation and the computation effort involved?

disclaimer: I read the above paper but did nothing!

The implementation, both in the pseudopotential generation code
and in the self-consistent code, should be relatively simple. Most 
of the needed stuff (projection on atomic orbitals for instance) should
already be there. It is not clear to me whether the orbitals should
be orthogonal or not, though, and how forces can be calculated 
(since "a physically meaningful energy functional which is also
related to [the KS equations] by a variational principle is not
available"). I would be curious to try, but it is not clear to me that
this approach will yield better results than "traditional" SIC, whose
performances do not seem to be fully convincing (a recente paper 
on this subject: Vydrov and Scuseria, J.Chem.Phys. 121, 8187 (2004))

The SIC for one unpaired electron systems: d'Avezac, Calandra, Mauri,
http://xxx.lanl.gov/abs/cond-mat/0407750, is implemented in FPMD.

P.
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From a_ivanov at td.lpi.ru  Wed Apr 20 13:24:39 2005
From: a_ivanov at td.lpi.ru (Andrey V. Ivanov)
Date: Wed, 20 Apr 2005 15:24:39 +0400
Subject: [Pw_forum] Compile PP program from PWSCF
Message-ID: <20050420112331.M73177@td.lpi.ru>

Dear PWSCF users,

I want to calculate phonon DOS, but I can't compile PP program .
Please help me. 
With best regards,
Andrey 


From eyvaz_isaev at yahoo.com  Wed Apr 20 13:54:07 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Wed, 20 Apr 2005 04:54:07 -0700 (PDT)
Subject: [Pw_forum] Compile PP program from PWSCF
In-Reply-To: 6667
Message-ID: <20050420115407.25958.qmail@web60324.mail.yahoo.com>

Dear Andrey,

Calculation of  the phonon DOS and PP programs are not
related. 
First, compile pwtools: make tools
Then add 

dos=.true..
NK1=X, 
NK2=Y,
NK3=Z

into your input file for phonon calculations using
matdyn.x

Bests,

Eyvaz Isaev
Theoretical Physics Department,
Moscow State Institute of Steel and Alloys

--- "Andrey V. Ivanov" <a_ivanov at td.lpi.ru> wrote:
> Dear PWSCF users,
> 
> I want to calculate phonon DOS, but I can't compile
> PP program .
> Please help me. 
> With best regards,
> Andrey 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 

__________________________________________________
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http://mail.yahoo.com 


From alcantar at phys.ksu.edu  Thu Apr 21 06:58:07 2005
From: alcantar at phys.ksu.edu (Alcantara Ortigoza, Marisol)
Date: Wed, 20 Apr 2005 23:58:07 -0500
Subject: [Pw_forum] Problems with configuration and compiling of version 2.1.3
Message-ID: <F0712C28C5E30740A5F81252A97E6F32148BAF@isis.phys.ksu.edu>

Dear all,

I was trying to use the new version of the code. After I ran
./configuration (with which I had no problem) I tried to compile all the
programs (make all) but just at the end a compiler error appeared:

========================================================================
======
fortcom: Severe: **Internal compiler error: internal abort** Please
report this error along with the circumstances in which it occurred in a
Software Problem Report.  Note: File and line given may not be explicit
cause of this error.
in file (null), line 0, column 0

compilation aborted for path_base.f90 (code 3)
make[1]: *** [path_base.o] Error 3
make[1]: Leaving directory
`/home/ac/stolbov/pwscf_2.1.3/espresso-2.1.3/Modules'
make: *** [mods] Error 2

========================================================================
===========



Then, I checked the file "config.log" and found several error messages
like:



=======================================ONE==============================
=============
  .
  .
  .
fortcom: Error: conftest.F, line 3: Syntax error, found END-OF-STATEMENT
when expecting one of: ( : % . = =>
       choke me
---------------^
fortcom: Error: conftest.F, line 3: This statement is positioned
incorrectly and/or has syntax errors.
       choke me
---------------^
compilation aborted for conftest.F (code 1)
configure:1825: $? = 1
configure: failed program was:
|       program main
| #ifndef __GNUC__
|        choke me
| #endif
|
|       end

  .
  .
  .
==========================================TWO===========================
======= 


ifort: Command line warning: ignoring unknown option '-fversion'
/opt/intel/compiler80/lib/for_main.o(.text+0x42): In function `main':
: undefined reference to `MAIN__'


==========================================THREE=========================
=============

fortcom: Error: conftest.F, line 3: Syntax error, found END-OF-STATEMENT
when expecting one of: ( : % . = =>
       choke me
---------------^
fortcom: Error: conftest.F, line 3: This statement is positioned
incorrectly and/or has syntax errors.
       choke me
---------------^
compilation aborted for conftest.F (code 1)
configure:2182: $? = 1
configure: failed program was:
|       program main
| #ifndef __GNUC__
|        choke me
| #endif
|
|       end



===========================================FOUR=========================
============

conftest.c(2): error: identifier "choke" is undefined
    choke me
    ^

conftest.c(3): error: expected a ";"

compilation aborted for conftest.c (code 2)

==================================FIVE
==========================================
configure: failed program was:
| #ifndef __cplusplus
|   choke me
| #endif

===================================SIX==================================
===========

conftest.c(9): catastrophic error: could not open source file
"ac_nonexistent.h"
  #include <ac_nonexistent.h>
                             ^

configure:3175: $? = 4
configure: failed program was:
| /* confdefs.h.  */
|
====================================SEVEN===============================
==========
configure: failed program was:
| /* confdefs.h.  */
|
| #define PACKAGE_NAME "ESPRESSO"
| #define PACKAGE_TARNAME "espresso"
| #define PACKAGE_VERSION "2.1"
| #define PACKAGE_STRING "ESPRESSO 2.1"
| #define PACKAGE_BUGREPORT ""
| /* end confdefs.h.  */
|
| /* Override any gcc2 internal prototype to avoid an error.  */
| #ifdef __cplusplus
| extern "C"
| #endif
| /* We use char because int might match the return type of a gcc2
|    builtin and then its argument prototype would still apply.  */
| char fftwnd ();
| int
| main ()
| {
| fftwnd ();
|   ;
|   return 0;
| }

=============================EIGHT=====================================

configure: failed program was:
| /* confdefs.h.  */
|
| #define PACKAGE_NAME "ESPRESSO"
| #define PACKAGE_TARNAME "espresso"
| #define PACKAGE_VERSION "2.1"
| #define PACKAGE_STRING "ESPRESSO 2.1"
| #define PACKAGE_BUGREPORT ""
| /* end confdefs.h.  */
|
| /* Override any gcc2 internal prototype to avoid an error.  */
| #ifdef __cplusplus
| extern "C"
| #endif
| /* We use char because int might match the return type of a gcc2
|    builtin and then its argument prototype would still apply.  */
| char fftwnd ();
| int
| main ()
| {
| fftwnd ();
|   ;
|   return 0;
| }

========================================================================
========

Do you know what happened?

Thank you very much.

Best regrads,
Marisol


From jaita at jncasr.ac.in  Thu Apr 21 07:14:49 2005
From: jaita at jncasr.ac.in (Jaita Paul)
Date: Thu, 21 Apr 2005 10:44:49 +0530 (IST)
Subject: [Pw_forum] Pw_forum: memory
In-Reply-To: <F0712C28C5E30740A5F81252A97E6F32148BAF@isis.phys.ksu.edu>
References: <F0712C28C5E30740A5F81252A97E6F32148BAF@isis.phys.ksu.edu>
Message-ID: <42020.202.41.111.151.1114060489.squirrel@202.41.111.151>

Dear all,

When i change the total number of atoms in my unit cell from 91 to 159,
the memory(estimated) changes from 5.2GB to 15 GB!
the number of plane waves changes from 15,000 to 28,000.
so the memory shud actually get doubled(roughly)..

then why is the memory changing by almost 3 times?

Best regards,
Jaita.


From degironc at sissa.it  Thu Apr 21 09:04:04 2005
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Thu, 21 Apr 2005 09:04:04 +0200
Subject: [Pw_forum] Pw_forum: memory
References: <F0712C28C5E30740A5F81252A97E6F32148BAF@isis.phys.ksu.edu> <42020.202.41.111.151.1114060489.squirrel@202.41.111.151>
Message-ID: <42675064.5080506@sissa.it>

Jaita Paul wrote:

>Dear all,
>
>When i change the total number of atoms in my unit cell from 91 to 159,
>the memory(estimated) changes from 5.2GB to 15 GB!
>the number of plane waves changes from 15,000 to 28,000.
>so the memory shud actually get doubled(roughly)..
>
>then why is the memory changing by almost 3 times?
>
because you are lucky. it should be 4 times.
you have the 2 times as many states and each is proportional to the 
volume of your cell
that is also doubled.

Stefano de Gironcoli

>
>Best regards,
>Jaita.
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>  
>






From giannozz at nest.sns.it  Thu Apr 21 11:12:20 2005
From: giannozz at nest.sns.it (Paolo Giannozzi)
Date: Thu, 21 Apr 2005 09:12:20 +0000
Subject: [Pw_forum] Problems with configuration and compiling of version 2.1.3
In-Reply-To: <F0712C28C5E30740A5F81252A97E6F32148BAF@isis.phys.ksu.edu>
References: <F0712C28C5E30740A5F81252A97E6F32148BAF@isis.phys.ksu.edu>
Message-ID: <200504210912.20188.giannozz@nest.sns.it>

On Thursday 21 April 2005 04:58, Alcantara Ortigoza, Marisol wrote:

> fortcom: Severe: **Internal compiler error: internal abort**

see http://www.pwscf.org/guide/2.1.3/html-node/node16.html
and http://www.pwscf.org/guide/2.1.3/html-node/node20.html

P.
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy


From axel.kohlmeyer at theochem.ruhr-uni-bochum.de  Thu Apr 21 09:12:39 2005
From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer)
Date: Thu, 21 Apr 2005 09:12:39 +0200 (CEST)
Subject: [Pw_forum] Problems with configuration and compiling of version
 2.1.3
In-Reply-To: <F0712C28C5E30740A5F81252A97E6F32148BAF@isis.phys.ksu.edu>
Message-ID: <Pine.LNX.4.44.0504210908240.1993-100000@yello.theochem.ruhr-uni-bochum.de>

On Wed, 20 Apr 2005, Alcantara Ortigoza, Marisol wrote:

MAO> Dear all,
MAO> 
MAO> I was trying to use the new version of the code. After I ran
MAO> ./configuration (with which I had no problem) I tried to compile all the
MAO> programs (make all) but just at the end a compiler error appeared:
MAO> 
MAO> ========================================================================
MAO> ======
MAO> fortcom: Severe: **Internal compiler error: internal abort** Please
MAO> report this error along with the circumstances in which it occurred in a
MAO> Software Problem Report.  Note: File and line given may not be explicit
MAO> cause of this error.
MAO> in file (null), line 0, column 0

dear marisol,

internal compiler error is always a compiler/hardware problem.
please report this to your system administrator and have
him check it out.

the messages in the config.log should be ok, since the 
configure script tries to find out what works, and what
does not work and then creates make.sys based on those
tests.

regards,
	axel.

[...]


-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.



From g.ballabio at cineca.it  Thu Apr 21 10:13:14 2005
From: g.ballabio at cineca.it (Gerardo Ballabio)
Date: Thu, 21 Apr 2005 10:13:14 +0200 (MEST)
Subject: [Pw_forum] Problems with configuration and compiling of version
 2.1.3
In-Reply-To: <Pine.LNX.4.44.0504210908240.1993-100000@yello.theochem.ruhr-uni-bochum.de>
	(from axel.kohlmeyer@theochem.ruhr-uni-bochum.de on Thu Apr 21 09:12:39
	2005)
References: <Pine.LNX.4.44.0504210908240.1993-100000@yello.theochem.ruhr-uni-bochum.de>
Message-ID: <1114071192l.4224l.0l@nb-ballabio.cineca.it>

On 04/21/05 09:12:39, Axel Kohlmeyer wrote:
> dear marisol,
> 
> internal compiler error is always a compiler/hardware problem.
> please report this to your system administrator and have
> him check it out.
> 
> the messages in the config.log should be ok, since the
> configure script tries to find out what works, and what
> does not work and then creates make.sys based on those
> tests.

Indeed. The "choke me" test is intentionally designed to fail.  
There's nothing wrong with those messages.

I understand that you are using Intel compilers. I suggest that you  
upgrade to the latest version. It works for me with ifort 8.1.024  
(build 20050207Z).

Gerardo



From a_ivanov at td.lpi.ru  Thu Apr 21 13:17:01 2005
From: a_ivanov at td.lpi.ru (Andrey V. Ivanov)
Date: Thu, 21 Apr 2005 15:17:01 +0400
Subject: [Pw_forum] Re: **SPAM** Pw_forum digest, Vol 1 #620 - 7 msgs
In-Reply-To: <20050421053747.19386.41850.Mailman@democritos.sissa.it>
References: <20050421053747.19386.41850.Mailman@democritos.sissa.it>
Message-ID: <20050421111645.M99435@td.lpi.ru>

On Thu, 21 Apr 2005 07:37:47 +0200, pw_forum-request 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-admin 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. Convergence within electric field (Sergey Lisenkov)
> 
>    2. Re: correction to my  previous message ab. force constants 
> (Paolo Giannozzi)
>    3. Re: EXC (hybride) functionals (Paolo Giannozzi)
>    4. Compile PP program from PWSCF (Andrey V. Ivanov)
>    5. Re: Compile PP program from PWSCF (Eyvaz Isaev)
>    6. Problems with configuration and compiling of version 2.1.3 
> (Alcantara Ortigoza, Marisol)
>    7. Pw_forum: memory (Jaita Paul)
> 
> --__--__--
> 
> Message: 1
> Date:	Wed, 20 Apr 2005 10:34:53 +0400 (MSD)
> From: "Sergey Lisenkov" <proffess at yandex.ru>
> To: pw_forum at pwscf.org
> Subject: [Pw_forum] Convergence within electric field
> Reply-To: pw_forum at pwscf.org
> 
> Dear PWscf authors and users,
> 
> I would like to study a system under electric field. First of all, I 
> relaxed my structure without electric field. I got the convergence 
> (with respect to k-points and geometry) using 5 k-points:
> 
> 1kpt.out:     Final energy            =    -890.3164211588 ryd
> 2kpt.out:     Final energy            =    -890.2930246276 ryd
> 3kpt.out:     Final energy            =    -890.2927598985 ryd
> 4kpt.out:     Final energy            =    -890.2930024805 ryd
> 5kpt.out:     Final energy            =    -890.2930121231 ryd
> 
> After that I started the calculations using relaxed geometry and 
> applied electric field. So, the convergence with respect to both k-
> points and geometry is not yet achieved:
> 
>  6kpt.out:     Final energy            =    -900.8160339804 ryd
>  7kpt.out:     Final energy            =    -900.8186989102 ryd
>  8kpt.out:     Final energy            =    -900.8184366599 ryd
>  9kpt.out:     Final energy            =    -900.8178203905 ryd
> 10kpt.out:     Final energy            =    -900.8176632906 ryd
> 11kpt.out:     Final energy            =    -900.8174330457 ryd
> 12kpt.out:     Final energy            =    -900.8171295549 ryd
> 13kpt.out:     Final energy            =    -900.8172131375 ryd
> 14kpt.out:     Final energy            =    -900.8170159823 ryd
> 15kpt.out:     Final energy            =    -900.8166501310 ryd
> 
> For each calculation (I mean increasing k-points) it takes around 30 
> bfgs steps. Is it normal behavior?
> 
>  Thank you very much,
>    Sergey
> 
> --__--__--
> 
> Message: 2
> From: Paolo Giannozzi <giannozz at nest.sns.it>
> Organization: Scuola Normale Superiore di Pisa
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] correction to my  previous message ab. force 
> constants
> Date: Wed, 20 Apr 2005 09:50:39 +0000 Reply-To: pw_forum at pwscf.org
> 
> On Saturday 16 April 2005 15:30, Bartek Wiendlocha wrote:
> 
> > 2. [...] if I sum FC(nb,na) over 'na' I'll get the total force constant 
for
> > atom 'nb': k_j^i(nb) : F^i(nb) = - k_j^i(nb)*u_j(nb) which will give me
> > total force (from interactions with all atoms in crystal) acting on 'nb' 
> > in the direction i 'F^i(nb)' when moving atom 'nb' in the direction 'j' 
> > with displacement 'u_j. 
> > Now it seems more sensible for me, but i'm not sure. Please tell me
> > if it's OK..
> 
> it looks ok to me, but it also seems to me that you get the same
> information that is stored in the dynamical matrix at q=0 .
> 
> Everything is in atomic (Rydeberg) units: e^2=2, m=1/2, hbar=1
> unless explicitely specified otherwise
> 
> Paolo
> 
> -- 
> Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
> Piazza dei Cavalieri 7      I-56126 Pisa, Italy
> 
> --__--__--
> 
> Message: 3
> From: Paolo Giannozzi <giannozz at nest.sns.it>
> Organization: Scuola Normale Superiore di Pisa
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] EXC (hybride) functionals
> Date: Wed, 20 Apr 2005 12:05:33 +0000
> Reply-To: pw_forum at pwscf.org
> 
> On Monday 18 April 2005 09:52, Jose C. Conesa wrote:
> 
> > Indeed computing exact exchange (to be able to use an hybrid
> > functional) is very computer-intensive.
> 
> the straightforward algorithm with plane waves is described in
> Chawla and Voth, J. Chem. Phys. 108, 4697 (1998). It is perfectly 
> feasible but very slow. I guess this is what is implemented in CPMD
> 
> > An alternative to LDA+U seems to be self-interaction correction.
> > Normally this is also rather computer-intensive
> 
> also rather ill-defined, at least in the original formulation: "the
> self-interaction of one KS overlapping with many others is not a 
> well-defined quantity" (Harris and Ballone, Chem.Phys.Lett. 303, 
> 420 (1999)).
> 
> > but there are some proposals on approximations to it which 
> > claim that is is possible to do it more tractable (e.g. Filippetti and
> > Spaldin, PRB 67, 125109, 2003). Has someone experience or more
> > detailed information on their behavior for different types of systems,
> > their ease of implementation and the computation effort involved?
> 
> disclaimer: I read the above paper but did nothing!
> 
> The implementation, both in the pseudopotential generation code
> and in the self-consistent code, should be relatively simple. Most 
> of the needed stuff (projection on atomic orbitals for instance) should
> already be there. It is not clear to me whether the orbitals should
> be orthogonal or not, though, and how forces can be calculated 
> (since "a physically meaningful energy functional which is also
> related to [the KS equations] by a variational principle is not
> available"). I would be curious to try, but it is not clear to me 
> that this approach will yield better results than "traditional" SIC, 
> whose performances do not seem to be fully convincing (a recente 
> paper on this subject: Vydrov and Scuseria, J.Chem.Phys. 121, 8187 
> (2004))
> 
> The SIC for one unpaired electron systems: d'Avezac, Calandra, Mauri,
> http://xxx.lanl.gov/abs/cond-mat/0407750, is implemented in FPMD.
> 
> P.
> -- 
> Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
> Piazza dei Cavalieri 7      I-56126 Pisa, Italy
> 
> --__--__--
> 
> Message: 4
> From: "Andrey V. Ivanov" <a_ivanov at td.lpi.ru>
> To: pw_forum at pwscf.org
> Date: Wed, 20 Apr 2005 15:24:39 +0400
> Subject: [Pw_forum] Compile PP program from PWSCF
> Reply-To: pw_forum at pwscf.org
> 
> Dear PWSCF users,
> 
> I want to calculate phonon DOS, but I can't compile PP program .
> Please help me. 
> With best regards,
> Andrey
> 
> --__--__--
> 
> Message: 5
> Date: Wed, 20 Apr 2005 04:54:07 -0700 (PDT)
> From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> Subject: Re: [Pw_forum] Compile PP program from PWSCF
> To: pw_forum at pwscf.org
> Reply-To: pw_forum at pwscf.org
> 
> Dear Andrey,
> 
> Calculation of  the phonon DOS and PP programs are not
> related. 
> First, compile pwtools: make tools
> Then add
> 
> dos=.true..
> NK1=X, 
> NK2=Y,
> NK3=Z
> 
> into your input file for phonon calculations using
> matdyn.x
> 
> Bests,
> 
> Eyvaz Isaev
> Theoretical Physics Department,
> Moscow State Institute of Steel and Alloys
> 
> --- "Andrey V. Ivanov" <a_ivanov at td.lpi.ru> wrote:
> > Dear PWSCF users,
> > 
> > I want to calculate phonon DOS, but I can't compile
> > PP program .
> > Please help me. 
> > With best regards,
> > Andrey 
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> 
> __________________________________________________
> Do You Yahoo!?
> Tired of spam?  Yahoo! Mail has the best spam protection around 
> http://mail.yahoo.com
> 
> --__--__--
> 
> Message: 6
> Date: Wed, 20 Apr 2005 23:58:07 -0500
> From: "Alcantara Ortigoza, Marisol" <alcantar at phys.ksu.edu>
> To: <pw_forum at pwscf.org>
> Subject: [Pw_forum] Problems with configuration and compiling of 
> version 2.1.3 Reply-To: pw_forum at pwscf.org
> 
> Dear all,
> 
> I was trying to use the new version of the code. After I ran
> ./configuration (with which I had no problem) I tried to compile all 
> the programs (make all) but just at the end a compiler error appeared:
> 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> =3D=3D=3D=3D=3D=3D
> fortcom: Severe: **Internal compiler error: internal abort** Please
> report this error along with the circumstances in which it occurred 
> in a Software Problem Report.  Note: File and line given may not be 
explicit
> cause of this error.
> in file (null), line 0, column 0
> 
> compilation aborted for path_base.f90 (code 3)
> make[1]: *** [path_base.o] Error 3
> make[1]: Leaving directory
> `/home/ac/stolbov/pwscf_2.1.3/espresso-2.1.3/Modules'
> make: *** [mods] Error 2
> 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> 
> Then, I checked the file "config.log" and found several error 
> messages like:
> 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DONE=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
>   .
>   .
>   .
> fortcom: Error: conftest.F, line 3: Syntax error, found END-OF-STATEMENT
> when expecting one of: ( : % . =3D =3D>
>        choke me
> ---------------^
> fortcom: Error: conftest.F, line 3: This statement is positioned
> incorrectly and/or has syntax errors.
>        choke me
> ---------------^
> compilation aborted for conftest.F (code 1)
> configure:1825: $? =3D 1
> configure: failed program was:
> |       program main
> | #ifndef __GNUC__
> |        choke me
> | #endif
> |
> |       end
> 
>   .
>   .
>   .
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DTWO=3D=3D=3D=3D=3D=3D=3D=
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> =3D=3D=3D=3D=3D=3D=3D=20
> 
> ifort: Command line warning: ignoring unknown option '-fversion'
> /opt/intel/compiler80/lib/for_main.o(.text+0x42): In function `main':
> : undefined reference to `MAIN__'
> 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DTHREE=3D=3D=3D=3D=3D=3D=
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> 
> fortcom: Error: conftest.F, line 3: Syntax error, found END-OF-STATEMENT
> when expecting one of: ( : % . =3D =3D>
>        choke me
> ---------------^
> fortcom: Error: conftest.F, line 3: This statement is positioned
> incorrectly and/or has syntax errors.
>        choke me
> ---------------^
> compilation aborted for conftest.F (code 1)
> configure:2182: $? =3D 1
> configure: failed program was:
> |       program main
> | #ifndef __GNUC__
> |        choke me
> | #endif
> |
> |       end
> 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DFOUR=3D=3D=3D=3D=3D=
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> 
> conftest.c(2): error: identifier "choke" is undefined
>     choke me
>     ^
> 
> conftest.c(3): error: expected a ";"
> 
> compilation aborted for conftest.c (code 2)
> 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> =3D=3D=3D=3D=3D=3D=3D=3D=3DFIVE
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> configure: failed program was:
> | #ifndef __cplusplus
> |   choke me
> | #endif
> 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DSIX=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> 
> conftest.c(9): catastrophic error: could not open source file
> "ac_nonexistent.h"
>   #include <ac_nonexistent.h>
>                              ^
> 
> configure:3175: $? =3D 4
> configure: failed program was:
> | /* confdefs.h.  */
> |
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DSEVEN=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> configure: failed program was:
> | /* confdefs.h.  */
> |
> | #define PACKAGE_NAME "ESPRESSO"
> | #define PACKAGE_TARNAME "espresso"
> | #define PACKAGE_VERSION "2.1"
> | #define PACKAGE_STRING "ESPRESSO 2.1"
> | #define PACKAGE_BUGREPORT ""
> | /* end confdefs.h.  */
> |
> | /* Override any gcc2 internal prototype to avoid an error.  */
> | #ifdef __cplusplus
> | extern "C"
> | #endif
> | /* We use char because int might match the return type of a gcc2
> |    builtin and then its argument prototype would still apply.  */
> | char fftwnd ();
> | int
> | main ()
> | {
> | fftwnd ();
> |   ;
> |   return 0;
> | }
> 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> =3D=3D=3D=3DEIGHT=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> 
> configure: failed program was:
> | /* confdefs.h.  */
> |
> | #define PACKAGE_NAME "ESPRESSO"
> | #define PACKAGE_TARNAME "espresso"
> | #define PACKAGE_VERSION "2.1"
> | #define PACKAGE_STRING "ESPRESSO 2.1"
> | #define PACKAGE_BUGREPORT ""
> | /* end confdefs.h.  */
> |
> | /* Override any gcc2 internal prototype to avoid an error.  */
> | #ifdef __cplusplus
> | extern "C"
> | #endif
> | /* We use char because int might match the return type of a gcc2
> |    builtin and then its argument prototype would still apply.  */
> | char fftwnd ();
> | int
> | main ()
> | {
> | fftwnd ();
> |   ;
> |   return 0;
> | }
> 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> =3D=3D=3D=3D=3D=3D=3D=3D
> 
> Do you know what happened?
> 
> Thank you very much.
> 
> Best regrads,
> Marisol
> 
> --__--__--
> 
> Message: 7
> From: Jaita Paul <jaita at jncasr.ac.in>
> Date: Thu, 21 Apr 2005 10:44:49 +0530 (IST)
> To: pw_forum at pwscf.org
> Subject: [Pw_forum] Pw_forum: memory
> Reply-To: pw_forum at pwscf.org
> 
> Dear all,
> 
> When i change the total number of atoms in my unit cell from 91 to 
> 159, the memory(estimated) changes from 5.2GB to 15 GB! the number 
> of plane waves changes from 15,000 to 28,000. so the memory shud 
> actually get doubled(roughly)..
> 
> then why is the memory changing by almost 3 times?
> 
> Best regards,
> Jaita.
> 
> --__--__--
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> End of Pw_forum Digest



From sunsr at ihep.ac.cn  Thu Apr 21 17:26:27 2005
From: sunsr at ihep.ac.cn (Shaorui Sun)
Date: Thu, 21 Apr 2005 23:26:27 +0800
Subject: [Pw_forum] problem in the phonon computation of Ge
Message-ID: <200504211504.j3LF4iRt031136@mail.ihep.ac.cn>

Dear all:
    When I calculate the phonon of Ge at X point, the ph.x stopped with the follow information:
------------------------------------------------------------

     Program PHONON    v.2.0.4  starts ...
     Today is  2Apr2005 at 23:23:23 

     Ultrasoft (Vanderbilt) Pseudopotentials
  
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from phq_readin : error #         1
     gamma is needed for elec.field
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     stopping ...
-------------------------------------------------------------
   the input file of the pw.x is shown as follows:
----------------------------------------------------------
&control
    calculation='phonon',
    restart_mode='from_scratch',
    prefix='Ge-dia'
    pseudo_dir = '/home/wien2k/pw/pseudo/',
    outdir='/biology/wien2k/pwwork/Ge/v0/X/'
 /
 &system    
    ibrav = 2, celldm(1) =10.691886, nat=  2, ntyp= 1,
    ecutwfc = 40.0
 /
 &electrons
    mixing_beta = 0.7
    conv_thr =  1.0d-8
 /
 &phonon
    xqq(1)=1.0, xqq(2)=0.0, xqq(3)=0.0
 /

ATOMIC_SPECIES
 Ge  72.61  Ge.pw91-n-van.UPF
ATOMIC_POSITIONS
 Ge 0.00 0.00 0.00 
 Ge 0.25 0.25 0.25
K_POINTS automatic
  12 12 12   1 1 1
--------------------------------------------------
and  the input file of the ph.x is shown as follows:
-------------------------------------------------------
phnons of Ge at Gamma
 &inputph
  tr2_ph=1.0d-14,
  prefix='Ge-dia',
  epsil=.true.,
  amass(1)=72.61,
  outdir='/biology/wien2k/pwwork/Ge/v0/X/',
  fildyn='Ge-dia.dynG',
 /
1.0 0.0 0.0
----------------------------------------------
 Who know what is the matter, and how to resolve it?
    

Best Regards!
                        S. R. Sun
---------------------------------------------
Beijing Synchrotron Radiation Facility
Institute of High Energy Physics
Chinese Academy of Sciences
P. O. Box 918, 100049 Beijing
P. R. China
Tel: 0086+10 88236710
email:sunsr at ihep.ac.cn



From degironc at sissa.it  Thu Apr 21 17:20:35 2005
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Thu, 21 Apr 2005 17:20:35 +0200
Subject: [Pw_forum] problem in the phonon computation of Ge
References: <200504211504.j3LF4iRt031136@mail.ihep.ac.cn>
Message-ID: <4267C4C3.8070309@sissa.it>

epsil=.true. means you want to compute dielectric tensor.
this is only possible if q=(0,0,0).
remove that line in inputph

Stefano de Gironcoli

Shaorui Sun wrote:

>Dear all:
>    When I calculate the phonon of Ge at X point, the ph.x stopped with the follow information:
>------------------------------------------------------------
>
>     Program PHONON    v.2.0.4  starts ...
>     Today is  2Apr2005 at 23:23:23 
>
>     Ultrasoft (Vanderbilt) Pseudopotentials
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from phq_readin : error #         1
>     gamma is needed for elec.field
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     stopping ...
>-------------------------------------------------------------
>   the input file of the pw.x is shown as follows:
>----------------------------------------------------------
>&control
>    calculation='phonon',
>    restart_mode='from_scratch',
>    prefix='Ge-dia'
>    pseudo_dir = '/home/wien2k/pw/pseudo/',
>    outdir='/biology/wien2k/pwwork/Ge/v0/X/'
> /
> &system    
>    ibrav = 2, celldm(1) =10.691886, nat=  2, ntyp= 1,
>    ecutwfc = 40.0
> /
> &electrons
>    mixing_beta = 0.7
>    conv_thr =  1.0d-8
> /
> &phonon
>    xqq(1)=1.0, xqq(2)=0.0, xqq(3)=0.0
> /
>
>ATOMIC_SPECIES
> Ge  72.61  Ge.pw91-n-van.UPF
>ATOMIC_POSITIONS
> Ge 0.00 0.00 0.00 
> Ge 0.25 0.25 0.25
>K_POINTS automatic
>  12 12 12   1 1 1
>--------------------------------------------------
>and  the input file of the ph.x is shown as follows:
>-------------------------------------------------------
>phnons of Ge at Gamma
> &inputph
>  tr2_ph=1.0d-14,
>  prefix='Ge-dia',
>  epsil=.true.,
>  amass(1)=72.61,
>  outdir='/biology/wien2k/pwwork/Ge/v0/X/',
>  fildyn='Ge-dia.dynG',
> /
>1.0 0.0 0.0
>----------------------------------------------
> Who know what is the matter, and how to resolve it?
>    
>
>Best Regards!
>                        S. R. Sun
>---------------------------------------------
>Beijing Synchrotron Radiation Facility
>Institute of High Energy Physics
>Chinese Academy of Sciences
>P. O. Box 918, 100049 Beijing
>P. R. China
>Tel: 0086+10 88236710
>email:sunsr at ihep.ac.cn
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>  
>






From eyvaz_isaev at yahoo.com  Thu Apr 21 17:32:53 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Thu, 21 Apr 2005 08:32:53 -0700 (PDT)
Subject: [Pw_forum] problem in the phonon computation of Ge
In-Reply-To: 6667
Message-ID: <20050421153253.77706.qmail@web60315.mail.yahoo.com>

Dear Shaorui,

The error due to a conflict between epsil=.true. which
means calculation of splitting of optic modes for
semiconductors at the \Gamma point, and X point, you
specified.
So, you should remove epsil=.true. 
 
Bests,
Eyvaz.

--- Shaorui Sun <sunsr at ihep.ac.cn> wrote:
> Dear all:
>     When I calculate the phonon of Ge at X point,
> the ph.x stopped with the follow information:
>
------------------------------------------------------------
> 
>      Program PHONON    v.2.0.4  starts ...
>      Today is  2Apr2005 at 23:23:23 
> 
>      Ultrasoft (Vanderbilt) Pseudopotentials
>   
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from phq_readin : error #         1
>      gamma is needed for elec.field
> 
>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      stopping ...
>
-------------------------------------------------------------
>    the input file of the pw.x is shown as follows:
>
----------------------------------------------------------
> &control
>     calculation='phonon',
>     restart_mode='from_scratch',
>     prefix='Ge-dia'
>     pseudo_dir = '/home/wien2k/pw/pseudo/',
>     outdir='/biology/wien2k/pwwork/Ge/v0/X/'
>  /
>  &system    
>     ibrav = 2, celldm(1) =10.691886, nat=  2, ntyp=
> 1,
>     ecutwfc = 40.0
>  /
>  &electrons
>     mixing_beta = 0.7
>     conv_thr =  1.0d-8
>  /
>  &phonon
>     xqq(1)=1.0, xqq(2)=0.0, xqq(3)=0.0
>  /
> 
> ATOMIC_SPECIES
>  Ge  72.61  Ge.pw91-n-van.UPF
> ATOMIC_POSITIONS
>  Ge 0.00 0.00 0.00 
>  Ge 0.25 0.25 0.25
> K_POINTS automatic
>   12 12 12   1 1 1
> --------------------------------------------------
> and  the input file of the ph.x is shown as follows:
>
-------------------------------------------------------
> phnons of Ge at Gamma
>  &inputph
>   tr2_ph=1.0d-14,
>   prefix='Ge-dia',
>   epsil=.true.,
>   amass(1)=72.61,
>   outdir='/biology/wien2k/pwwork/Ge/v0/X/',
>   fildyn='Ge-dia.dynG',
>  /
> 1.0 0.0 0.0
> ----------------------------------------------
>  Who know what is the matter, and how to resolve it?
>     
> 
> Best Regards!
>                         S. R. Sun
> ---------------------------------------------
> Beijing Synchrotron Radiation Facility
> Institute of High Energy Physics
> Chinese Academy of Sciences
> P. O. Box 918, 100049 Beijing
> P. R. China
> Tel: 0086+10 88236710
> email:sunsr at ihep.ac.cn
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 

__________________________________________________
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Tired of spam?  Yahoo! Mail has the best spam protection around 
http://mail.yahoo.com 


From a_ivanov at td.lpi.ru  Thu Apr 21 19:49:36 2005
From: a_ivanov at td.lpi.ru (Andrey V. Ivanov)
Date: Thu, 21 Apr 2005 21:49:36 +0400
Subject: [Pw_forum] Re: **SPAM** Pw_forum digest, Vol 1 #621 - 9 msgs
In-Reply-To: <20050421153301.3919.60118.Mailman@democritos.sissa.it>
References: <20050421153301.3919.60118.Mailman@democritos.sissa.it>
Message-ID: <20050421174918.M2750@td.lpi.ru>

On Thu, 21 Apr 2005 17:33:01 +0200, pw_forum-request 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-admin 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: Pw_forum: memory (Stefano de Gironcoli)
> 
>    2. Re: Problems with configuration and compiling of version 2.1.3 
> (Paolo Giannozzi)
>    3. Re: Problems with configuration and compiling of version
>        2.1.3 (Axel Kohlmeyer)
>    4. Re: Problems with configuration and compiling of version
>        2.1.3 (Gerardo Ballabio)
>    5. Re: **SPAM** Pw_forum digest, Vol 1 #620 - 7 msgs (Andrey V. 
> Ivanov)
>    6. problem in the phonon computation of Ge (Shaorui Sun)
>    7. Re: problem in the phonon computation of Ge (Stefano de 
> Gironcoli)
> 
> --__--__--
> 
> Message: 1
> Date: Thu, 21 Apr 2005 09:04:04 +0200
> From: Stefano de Gironcoli <degironc at sissa.it>
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] Pw_forum: memory
> Reply-To: pw_forum at pwscf.org
> 
> Jaita Paul wrote:
> 
> >Dear all,
> >
> >When i change the total number of atoms in my unit cell from 91 to 159,
> >the memory(estimated) changes from 5.2GB to 15 GB!
> >the number of plane waves changes from 15,000 to 28,000.
> >so the memory shud actually get doubled(roughly)..
> >
> >then why is the memory changing by almost 3 times?
> >
> because you are lucky. it should be 4 times.
> you have the 2 times as many states and each is proportional to the 
> volume of your cell
> that is also doubled.
> 
> Stefano de Gironcoli
> 
> >
> >Best regards,
> >Jaita.
> >_______________________________________________
> >Pw_forum mailing list
> >Pw_forum at pwscf.org
> >http://www.democritos.it/mailman/listinfo/pw_forum
> >  
> >
> 
> --__--__--
> 
> Message: 2
> From: Paolo Giannozzi <giannozz at nest.sns.it>
> Organization: Scuola Normale Superiore di Pisa
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] Problems with configuration and compiling of 
> version 2.1.3
> Date: Thu, 21 Apr 2005 09:12:20 +0000 Reply-To: pw_forum at pwscf.org
> 
> On Thursday 21 April 2005 04:58, Alcantara Ortigoza, Marisol wrote:
> 
> > fortcom: Severe: **Internal compiler error: internal abort**
> 
> see http://www.pwscf.org/guide/2.1.3/html-node/node16.html
> and http://www.pwscf.org/guide/2.1.3/html-node/node20.html
> 
> P.
> -- 
> Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
> Piazza dei Cavalieri 7      I-56126 Pisa, Italy
> 
> --__--__--
> 
> Message: 3
> Date: Thu, 21 Apr 2005 09:12:39 +0200 (CEST)
> From: Axel Kohlmeyer <axel.kohlmeyer at theochem.ruhr-uni-bochum.de>
> To: "Alcantara Ortigoza, Marisol" <alcantar at phys.ksu.edu>
> Cc: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] Problems with configuration and compiling of 
> version
>  2.1.3 Reply-To: pw_forum at pwscf.org
> 
> On Wed, 20 Apr 2005, Alcantara Ortigoza, Marisol wrote:
> 
> MAO> Dear all,
> MAO> 
> MAO> I was trying to use the new version of the code. After I ran
> MAO> ./configuration (with which I had no problem) I tried to 
> compile all the MAO> programs (make all) but just at the end a 
> compiler error appeared: MAO> MAO> 
========================================================================
> MAO> ======
> MAO> fortcom: Severe: **Internal compiler error: internal abort** Please
> MAO> report this error along with the circumstances in which it 
> occurred in a MAO> Software Problem Report.  Note: File and line 
> given may not be explicit MAO> cause of this error. MAO> in file 
> (null), line 0, column 0
> 
> dear marisol,
> 
> internal compiler error is always a compiler/hardware problem.
> please report this to your system administrator and have
> him check it out.
> 
> the messages in the config.log should be ok, since the 
> configure script tries to find out what works, and what
> does not work and then creates make.sys based on those
> tests.
> 
> regards,
> 	axel.
> 
> [...]
> 
> --
> 
> =======================================================================
> Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
> Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
> Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
> D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
> =======================================================================
> If you make something idiot-proof, the universe creates a better idiot.
> 
> --__--__--
> 
> Message: 4
> From: Gerardo Ballabio <g.ballabio at cineca.it>
> Subject: Re: [Pw_forum] Problems with configuration and compiling of 
> version
>  2.1.3 To: pw_forum at pwscf.org
> Date: Thu, 21 Apr 2005 10:13:14 +0200 (MEST) Reply-To: pw_forum at pwscf.org
> 
> On 04/21/05 09:12:39, Axel Kohlmeyer wrote:
> > dear marisol,
> > 
> > internal compiler error is always a compiler/hardware problem.
> > please report this to your system administrator and have
> > him check it out.
> > 
> > the messages in the config.log should be ok, since the
> > configure script tries to find out what works, and what
> > does not work and then creates make.sys based on those
> > tests.
> 
> Indeed. The "choke me" test is intentionally designed to fail.  
> There's nothing wrong with those messages.
> 
> I understand that you are using Intel compilers. I suggest that you  
> upgrade to the latest version. It works for me with ifort 8.1.024  
> (build 20050207Z).
> 
> Gerardo
> 
> --__--__--
> 
> Message: 5
> From: "Andrey V. Ivanov" <a_ivanov at td.lpi.ru>
> To: pw_forum at pwscf.org
> Date: Thu, 21 Apr 2005 15:17:01 +0400
> Subject: [Pw_forum] Re: **SPAM** Pw_forum digest, Vol 1 #620 - 7 msgs
> Reply-To: pw_forum at pwscf.org
> 
> On Thu, 21 Apr 2005 07:37:47 +0200, pw_forum-request 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-admin 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. Convergence within electric field (Sergey Lisenkov)
> > 
> >    2. Re: correction to my  previous message ab. force constants 
> > (Paolo Giannozzi)
> >    3. Re: EXC (hybride) functionals (Paolo Giannozzi)
> >    4. Compile PP program from PWSCF (Andrey V. Ivanov)
> >    5. Re: Compile PP program from PWSCF (Eyvaz Isaev)
> >    6. Problems with configuration and compiling of version 2.1.3 
> > (Alcantara Ortigoza, Marisol)
> >    7. Pw_forum: memory (Jaita Paul)
> > 
> > -- __--__-- 
> > 
> > Message: 1
> > Date:	Wed, 20 Apr 2005 10:34:53 +0400 (MSD)
> > From: "Sergey Lisenkov" <proffess at yandex.ru>
> > To: pw_forum at pwscf.org
> > Subject: [Pw_forum] Convergence within electric field
> > Reply-To: pw_forum at pwscf.org
> > 
> > Dear PWscf authors and users,
> > 
> > I would like to study a system under electric field. First of all, I 
> > relaxed my structure without electric field. I got the convergence 
> > (with respect to k-points and geometry) using 5 k-points:
> > 
> > 1kpt.out:     Final energy            =    -890.3164211588 ryd
> > 2kpt.out:     Final energy            =    -890.2930246276 ryd
> > 3kpt.out:     Final energy            =    -890.2927598985 ryd
> > 4kpt.out:     Final energy            =    -890.2930024805 ryd
> > 5kpt.out:     Final energy            =    -890.2930121231 ryd
> > 
> > After that I started the calculations using relaxed geometry and 
> > applied electric field. So, the convergence with respect to both k-
> > points and geometry is not yet achieved:
> > 
> >  6kpt.out:     Final energy            =    -900.8160339804 ryd
> >  7kpt.out:     Final energy            =    -900.8186989102 ryd
> >  8kpt.out:     Final energy            =    -900.8184366599 ryd
> >  9kpt.out:     Final energy            =    -900.8178203905 ryd
> > 10kpt.out:     Final energy            =    -900.8176632906 ryd
> > 11kpt.out:     Final energy            =    -900.8174330457 ryd
> > 12kpt.out:     Final energy            =    -900.8171295549 ryd
> > 13kpt.out:     Final energy            =    -900.8172131375 ryd
> > 14kpt.out:     Final energy            =    -900.8170159823 ryd
> > 15kpt.out:     Final energy            =    -900.8166501310 ryd
> > 
> > For each calculation (I mean increasing k-points) it takes around 30 
> > bfgs steps. Is it normal behavior?
> > 
> >  Thank you very much,
> >    Sergey
> > 
> > -- __--__-- 
> > 
> > Message: 2
> > From: Paolo Giannozzi <giannozz at nest.sns.it>
> > Organization: Scuola Normale Superiore di Pisa
> > To: pw_forum at pwscf.org
> > Subject: Re: [Pw_forum] correction to my  previous message ab. force 
> > constants
> > Date: Wed, 20 Apr 2005 09:50:39 +0000 Reply-To: pw_forum at pwscf.org
> > 
> > On Saturday 16 April 2005 15:30, Bartek Wiendlocha wrote:
> > 
> > > 2. [...] if I sum FC(nb,na) over 'na' I'll get the total force 
constant 
> for
> > > atom 'nb': k_j^i(nb) : F^i(nb) = - k_j^i(nb)*u_j(nb) which will give me
> > > total force (from interactions with all atoms in crystal) acting 
on 'nb' 
> > > in the direction i 'F^i(nb)' when moving atom 'nb' in the 
direction 'j' 
> > > with displacement 'u_j. 
> > > Now it seems more sensible for me, but i'm not sure. Please tell me
> > > if it's OK..
> > 
> > it looks ok to me, but it also seems to me that you get the same
> > information that is stored in the dynamical matrix at q=0 .
> > 
> > Everything is in atomic (Rydeberg) units: e^2=2, m=1/2, hbar=1
> > unless explicitely specified otherwise
> > 
> > Paolo
> > 
> > -- 
> > Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> > Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
> > Piazza dei Cavalieri 7      I-56126 Pisa, Italy
> > 
> > -- __--__-- 
> > 
> > Message: 3
> > From: Paolo Giannozzi <giannozz at nest.sns.it>
> > Organization: Scuola Normale Superiore di Pisa
> > To: pw_forum at pwscf.org
> > Subject: Re: [Pw_forum] EXC (hybride) functionals
> > Date: Wed, 20 Apr 2005 12:05:33 +0000
> > Reply-To: pw_forum at pwscf.org
> > 
> > On Monday 18 April 2005 09:52, Jose C. Conesa wrote:
> > 
> > > Indeed computing exact exchange (to be able to use an hybrid
> > > functional) is very computer-intensive.
> > 
> > the straightforward algorithm with plane waves is described in
> > Chawla and Voth, J. Chem. Phys. 108, 4697 (1998). It is perfectly 
> > feasible but very slow. I guess this is what is implemented in CPMD
> > 
> > > An alternative to LDA+U seems to be self-interaction correction.
> > > Normally this is also rather computer-intensive
> > 
> > also rather ill-defined, at least in the original formulation: "the
> > self-interaction of one KS overlapping with many others is not a 
> > well-defined quantity" (Harris and Ballone, Chem.Phys.Lett. 303, 
> > 420 (1999)).
> > 
> > > but there are some proposals on approximations to it which 
> > > claim that is is possible to do it more tractable (e.g. Filippetti and
> > > Spaldin, PRB 67, 125109, 2003). Has someone experience or more
> > > detailed information on their behavior for different types of systems,
> > > their ease of implementation and the computation effort involved?
> > 
> > disclaimer: I read the above paper but did nothing!
> > 
> > The implementation, both in the pseudopotential generation code
> > and in the self-consistent code, should be relatively simple. Most 
> > of the needed stuff (projection on atomic orbitals for instance) should
> > already be there. It is not clear to me whether the orbitals should
> > be orthogonal or not, though, and how forces can be calculated 
> > (since "a physically meaningful energy functional which is also
> > related to [the KS equations] by a variational principle is not
> > available"). I would be curious to try, but it is not clear to me 
> > that this approach will yield better results than "traditional" SIC, 
> > whose performances do not seem to be fully convincing (a recente 
> > paper on this subject: Vydrov and Scuseria, J.Chem.Phys. 121, 8187 
> > (2004))
> > 
> > The SIC for one unpaired electron systems: d'Avezac, Calandra, Mauri,
> > http://xxx.lanl.gov/abs/cond-mat/0407750, is implemented in FPMD.
> > 
> > P.
> > -- 
> > Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> > Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
> > Piazza dei Cavalieri 7      I-56126 Pisa, Italy
> > 
> > -- __--__-- 
> > 
> > Message: 4
> > From: "Andrey V. Ivanov" <a_ivanov at td.lpi.ru>
> > To: pw_forum at pwscf.org
> > Date: Wed, 20 Apr 2005 15:24:39 +0400
> > Subject: [Pw_forum] Compile PP program from PWSCF
> > Reply-To: pw_forum at pwscf.org
> > 
> > Dear PWSCF users,
> > 
> > I want to calculate phonon DOS, but I can't compile PP program .
> > Please help me. 
> > With best regards,
> > Andrey
> > 
> > -- __--__-- 
> > 
> > Message: 5
> > Date: Wed, 20 Apr 2005 04:54:07 -0700 (PDT)
> > From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> > Subject: Re: [Pw_forum] Compile PP program from PWSCF
> > To: pw_forum at pwscf.org
> > Reply-To: pw_forum at pwscf.org
> > 
> > Dear Andrey,
> > 
> > Calculation of  the phonon DOS and PP programs are not
> > related. 
> > First, compile pwtools: make tools
> > Then add
> > 
> > dos=.true..
> > NK1=X, 
> > NK2=Y,
> > NK3=Z
> > 
> > into your input file for phonon calculations using
> > matdyn.x
> > 
> > Bests,
> > 
> > Eyvaz Isaev
> > Theoretical Physics Department,
> > Moscow State Institute of Steel and Alloys
> > 
> > --- "Andrey V. Ivanov" <a_ivanov at td.lpi.ru> wrote:
> > > Dear PWSCF users,
> > > 
> > > I want to calculate phonon DOS, but I can't compile
> > > PP program .
> > > Please help me. 
> > > With best regards,
> > > Andrey 
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> > >
> > 
> > __________________________________________________
> > Do You Yahoo!?
> > Tired of spam?  Yahoo! Mail has the best spam protection around 
> > http://mail.yahoo.com
> > 
> > -- __--__-- 
> > 
> > Message: 6
> > Date: Wed, 20 Apr 2005 23:58:07 -0500
> > From: "Alcantara Ortigoza, Marisol" <alcantar at phys.ksu.edu>
> > To: <pw_forum at pwscf.org>
> > Subject: [Pw_forum] Problems with configuration and compiling of 
> > version 2.1.3 Reply-To: pw_forum at pwscf.org
> > 
> > Dear all,
> > 
> > I was trying to use the new version of the code. After I ran
> > ./configuration (with which I had no problem) I tried to compile all 
> > the programs (make all) but just at the end a compiler error appeared:
> > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > =3D=3D=3D=3D=3D=3D
> > fortcom: Severe: **Internal compiler error: internal abort** Please
> > report this error along with the circumstances in which it occurred 
> > in a Software Problem Report.  Note: File and line given may not be 
> explicit
> > cause of this error.
> > in file (null), line 0, column 0
> > 
> > compilation aborted for path_base.f90 (code 3)
> > make[1]: *** [path_base.o] Error 3
> > make[1]: Leaving directory
> > `/home/ac/stolbov/pwscf_2.1.3/espresso-2.1.3/Modules'
> > make: *** [mods] Error 2
> > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > 
> > Then, I checked the file "config.log" and found several error 
> > messages like:
> > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DONE=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> >   .
> >   .
> >   .
> > fortcom: Error: conftest.F, line 3: Syntax error, found END-OF-STATEMENT
> > when expecting one of: ( : % . =3D =3D>
> >        choke me
> > ---------------^
> > fortcom: Error: conftest.F, line 3: This statement is positioned
> > incorrectly and/or has syntax errors.
> >        choke me
> > ---------------^
> > compilation aborted for conftest.F (code 1)
> > configure:1825: $? =3D 1
> > configure: failed program was:
> > |       program main
> > | #ifndef __GNUC__
> > |        choke me
> > | #endif
> > |
> > |       end
> > 
> >   .
> >   .
> >   .
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DTWO=3D=3D=3D=3D=3D=3D=3D=
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > =3D=3D=3D=3D=3D=3D=3D=20
> > 
> > ifort: Command line warning: ignoring unknown option '-fversion'
> > /opt/intel/compiler80/lib/for_main.o(.text+0x42): In function `main':
> > : undefined reference to `MAIN__'
> > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DTHREE=3D=3D=3D=3D=3D=3D=
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > 
> > fortcom: Error: conftest.F, line 3: Syntax error, found END-OF-STATEMENT
> > when expecting one of: ( : % . =3D =3D>
> >        choke me
> > ---------------^
> > fortcom: Error: conftest.F, line 3: This statement is positioned
> > incorrectly and/or has syntax errors.
> >        choke me
> > ---------------^
> > compilation aborted for conftest.F (code 1)
> > configure:2182: $? =3D 1
> > configure: failed program was:
> > |       program main
> > | #ifndef __GNUC__
> > |        choke me
> > | #endif
> > |
> > |       end
> > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DFOUR=3D=3D=3D=3D=3D=
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > 
> > conftest.c(2): error: identifier "choke" is undefined
> >     choke me
> >     ^
> > 
> > conftest.c(3): error: expected a ";"
> > 
> > compilation aborted for conftest.c (code 2)
> > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > =3D=3D=3D=3D=3D=3D=3D=3D=3DFIVE
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > configure: failed program was:
> > | #ifndef __cplusplus
> > |   choke me
> > | #endif
> > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DSIX=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > 
> > conftest.c(9): catastrophic error: could not open source file
> > "ac_nonexistent.h"
> >   #include <ac_nonexistent.h>
> >                              ^
> > 
> > configure:3175: $? =3D 4
> > configure: failed program was:
> > | /* confdefs.h.  */
> > |
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DSEVEN=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > configure: failed program was:
> > | /* confdefs.h.  */
> > |
> > | #define PACKAGE_NAME "ESPRESSO"
> > | #define PACKAGE_TARNAME "espresso"
> > | #define PACKAGE_VERSION "2.1"
> > | #define PACKAGE_STRING "ESPRESSO 2.1"
> > | #define PACKAGE_BUGREPORT ""
> > | /* end confdefs.h.  */
> > |
> > | /* Override any gcc2 internal prototype to avoid an error.  */
> > | #ifdef __cplusplus
> > | extern "C"
> > | #endif
> > | /* We use char because int might match the return type of a gcc2
> > |    builtin and then its argument prototype would still apply.  */
> > | char fftwnd ();
> > | int
> > | main ()
> > | {
> > | fftwnd ();
> > |   ;
> > |   return 0;
> > | }
> > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > 
=3D=3D=3D=3DEIGHT=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > 
> > configure: failed program was:
> > | /* confdefs.h.  */
> > |
> > | #define PACKAGE_NAME "ESPRESSO"
> > | #define PACKAGE_TARNAME "espresso"
> > | #define PACKAGE_VERSION "2.1"
> > | #define PACKAGE_STRING "ESPRESSO 2.1"
> > | #define PACKAGE_BUGREPORT ""
> > | /* end confdefs.h.  */
> > |
> > | /* Override any gcc2 internal prototype to avoid an error.  */
> > | #ifdef __cplusplus
> > | extern "C"
> > | #endif
> > | /* We use char because int might match the return type of a gcc2
> > |    builtin and then its argument prototype would still apply.  */
> > | char fftwnd ();
> > | int
> > | main ()
> > | {
> > | fftwnd ();
> > |   ;
> > |   return 0;
> > | }
> > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > =3D=3D=3D=3D=3D=3D=3D=3D
> > 
> > Do you know what happened?
> > 
> > Thank you very much.
> > 
> > Best regrads,
> > Marisol
> > 
> > -- __--__-- 
> > 
> > Message: 7
> > From: Jaita Paul <jaita at jncasr.ac.in>
> > Date: Thu, 21 Apr 2005 10:44:49 +0530 (IST)
> > To: pw_forum at pwscf.org
> > Subject: [Pw_forum] Pw_forum: memory
> > Reply-To: pw_forum at pwscf.org
> > 
> > Dear all,
> > 
> > When i change the total number of atoms in my unit cell from 91 to 
> > 159, the memory(estimated) changes from 5.2GB to 15 GB! the number 
> > of plane waves changes from 15,000 to 28,000. so the memory shud 
> > actually get doubled(roughly)..
> > 
> > then why is the memory changing by almost 3 times?
> > 
> > Best regards,
> > Jaita.
> > 
> > -- __--__-- 
> > 
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> > 
> > End of Pw_forum Digest
> 
> --__--__--
> 
> Message: 6
> Date: Thu, 21 Apr 2005 23:26:27 +0800
> From: Shaorui Sun <sunsr at ihep.ac.cn>
> To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
> Subject: [Pw_forum] problem in the phonon computation of Ge
> Reply-To: pw_forum at pwscf.org
> 
> Dear all:
>     When I calculate the phonon of Ge at X point, the ph.x stopped 
> with the follow information:
> ------------------------------------------------------------
> 
>      Program PHONON    v.2.0.4  starts ...
>      Today is  2Apr2005 at 23:23:23
> 
>      Ultrasoft (Vanderbilt) Pseudopotentials
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%
>      from phq_readin : error #         1
>      gamma is needed for elec.field
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%
>      stopping ...
> -------------------------------------------------------------
>    the input file of the pw.x is shown as follows:
> ----------------------------------------------------------
> &control
>     calculation='phonon',
>     restart_mode='from_scratch',
>     prefix='Ge-dia'
>     pseudo_dir = '/home/wien2k/pw/pseudo/',
>     outdir='/biology/wien2k/pwwork/Ge/v0/X/'
>  /
>  &system    
>     ibrav = 2, celldm(1) =10.691886, nat=  2, ntyp= 1,
>     ecutwfc = 40.0
>  /
>  &electrons
>     mixing_beta = 0.7
>     conv_thr =  1.0d-8
>  /
>  &phonon
>     xqq(1)=1.0, xqq(2)=0.0, xqq(3)=0.0
>  /
> 
> ATOMIC_SPECIES
>  Ge  72.61  Ge.pw91-n-van.UPF
> ATOMIC_POSITIONS
>  Ge 0.00 0.00 0.00 
>  Ge 0.25 0.25 0.25
> K_POINTS automatic
>   12 12 12   1 1 1
> --------------------------------------------------
> and  the input file of the ph.x is shown as follows:
> -------------------------------------------------------
> phnons of Ge at Gamma
>  &inputph
>   tr2_ph=1.0d-14,
>   prefix='Ge-dia',
>   epsil=.true.,
>   amass(1)=72.61,
>   outdir='/biology/wien2k/pwwork/Ge/v0/X/',
>   fildyn='Ge-dia.dynG',
>  /
> 1.0 0.0 0.0
> ----------------------------------------------
>  Who know what is the matter, and how to resolve it?
> 
> Best Regards!
>                         S. R. Sun
> ---------------------------------------------
> Beijing Synchrotron Radiation Facility
> Institute of High Energy Physics
> Chinese Academy of Sciences
> P. O. Box 918, 100049 Beijing
> P. R. China
> Tel: 0086+10 88236710
> email:sunsr at ihep.ac.cn
> 
> --__--__--
> 
> Message: 7
> Date: Thu, 21 Apr 2005 17:20:35 +0200
> From: Stefano de Gironcoli <degironc at sissa.it>
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] problem in the phonon computation of Ge
> Reply-To: pw_forum at pwscf.org
> 
> epsil=.true. means you want to compute dielectric tensor.
> this is only possible if q=(0,0,0).
> remove that line in inputph
> 
> Stefano de Gironcoli
> 
> Shaorui Sun wrote:
> 
> >Dear all:
> >    When I calculate the phonon of Ge at X point, the ph.x stopped with 
the follow information:
> >------------------------------------------------------------
> >
> >     Program PHONON    v.2.0.4  starts ...
> >     Today is  2Apr2005 at 23:23:23 
> >
> >     Ultrasoft (Vanderbilt) Pseudopotentials
> >  
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%
> >     from phq_readin : error #         1
> >     gamma is needed for elec.field
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%
> >     stopping ...
> >-------------------------------------------------------------
> >   the input file of the pw.x is shown as follows:
> >----------------------------------------------------------
> >&control
> >    calculation='phonon',
> >    restart_mode='from_scratch',
> >    prefix='Ge-dia'
> >    pseudo_dir = '/home/wien2k/pw/pseudo/',
> >    outdir='/biology/wien2k/pwwork/Ge/v0/X/'
> > /
> > &system    
> >    ibrav = 2, celldm(1) =10.691886, nat=  2, ntyp= 1,
> >    ecutwfc = 40.0
> > /
> > &electrons
> >    mixing_beta = 0.7
> >    conv_thr =  1.0d-8
> > /
> > &phonon
> >    xqq(1)=1.0, xqq(2)=0.0, xqq(3)=0.0
> > /
> >
> >ATOMIC_SPECIES
> > Ge  72.61  Ge.pw91-n-van.UPF
> >ATOMIC_POSITIONS
> > Ge 0.00 0.00 0.00 
> > Ge 0.25 0.25 0.25
> >K_POINTS automatic
> >  12 12 12   1 1 1
> >--------------------------------------------------
> >and  the input file of the ph.x is shown as follows:
> >-------------------------------------------------------
> >phnons of Ge at Gamma
> > &inputph
> >  tr2_ph=1.0d-14,
> >  prefix='Ge-dia',
> >  epsil=.true.,
> >  amass(1)=72.61,
> >  outdir='/biology/wien2k/pwwork/Ge/v0/X/',
> >  fildyn='Ge-dia.dynG',
> > /
> >1.0 0.0 0.0
> >----------------------------------------------
> > Who know what is the matter, and how to resolve it?
> >    
> >
> >Best Regards!
> >                        S. R. Sun
> >---------------------------------------------
> >Beijing Synchrotron Radiation Facility
> >Institute of High Energy Physics
> >Chinese Academy of Sciences
> >P. O. Box 918, 100049 Beijing
> >P. R. China
> >Tel: 0086+10 88236710
> >email:sunsr at ihep.ac.cn
> >
> >_______________________________________________
> >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
> 
> End of Pw_forum Digest



From proffess at yandex.ru  Sun Apr 24 11:03:46 2005
From: proffess at yandex.ru (Sergey Lisenkov)
Date: Sun, 24 Apr 2005 13:03:46 +0400 (MSD)
Subject: [Pw_forum] Errors when compile cp.x on Compaq Alpha
Message-ID: <426B60F2.000001.03982@soapbox.yandex.ru>

Dear PWscf authors,

It seems there is a problem when compile cp.x (new version) on Compaq alpha cluster:

mpif90 -double_size 64 -fpconstant -real_size 64 -fast -math_library fast -tune ev68 -free -cpp -D__ALPHA -D__LINUX64 -D__FFTW -D__PARA -D__MPI -I/home/proffess/espresso-2.1.3/include -I/home/proffess/lib/fftw-2.1.3-ccc/include -I/home/proffess/espresso-2.1.3/Modules -I/home/proffess/espresso-2.1.3/PW -I/home/proffess/espresso-2.1.3/PH -c input.f90
f90: Warning: input.f90, line 90: Conflicting attributes or multiple declaration of name.   [RD_HT]
           if_pos, rd_ht, nelup, neldw, occupations, f_inp, pos, nr3b, pseudo_dir, &
-------------------^
f90: Error: input.f90, line 211: The same named entity from different modules and/or program units cannot be referenced.   [RD_HT]
                           rd_ht, a, b, c, cosab, cosac, cosbc, alat_ )
---------------------------^
f90: Error: input.f90, line 600: The same named entity from different modules and/or program units cannot be referenced.   [RD_HT]
         a1_ = rd_ht( 1, 1:3 )
---------------^
f90: Error: input.f90, line 601: The same named entity from different modules and/or program units cannot be referenced.   [RD_HT]
         a2_ = rd_ht( 2, 1:3 )
---------------^
f90: Error: input.f90, line 602: The same named entity from different modules and/or program units cannot be referenced.   [RD_HT]
         a3_ = rd_ht( 3, 1:3 )
---------------^
make[1]: *** [input.o] Error 1


Best wishes,
  Sergey


From lsl0426 at yahoo.com  Sun Apr 24 11:21:54 2005
From: lsl0426 at yahoo.com (Shihn Lun)
Date: Sun, 24 Apr 2005 02:21:54 -0700 (PDT)
Subject: [Pw_forum] spin fixed calculations
Message-ID: <20050424092154.15820.qmail@web31104.mail.mud.yahoo.com>

Hello all,

I want to perform spin fixed calculations with Pwscf,
in other word, spin doesn't find its self-consist in
my calculations.

Could Pwscf do it ? If yes, how to do ?

Thanks in advance.

Shihn-Lun.
--


		
__________________________________ 
Do you Yahoo!? 
Yahoo! Small Business - Try our new resources site!
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From proffess at yandex.ru  Sun Apr 24 13:07:29 2005
From: proffess at yandex.ru (Sergey Lisenkov)
Date: Sun, 24 Apr 2005 15:07:29 +0400 (MSD)
Subject: [Pw_forum] nr1b, nr2b, nr3b parameters for CP calc.
Message-ID: <426B7DF1.000006.08014@soapbox.yandex.ru>

Dear Espresso users and authors,


 Could you please give me some hints how to define nr1b, nr2b, nr3b parameters needed for CP calculations?

Best wishes,
  Sergey


From a_ivanov at td.lpi.ru  Sun Apr 24 19:56:03 2005
From: a_ivanov at td.lpi.ru (Andrey V. Ivanov)
Date: Sun, 24 Apr 2005 21:56:03 +0400
Subject: [Pw_forum] Re: **SPAM** Pw_forum digest, Vol 1 #622 - 2 msgs
In-Reply-To: <20050421174401.7364.43001.Mailman@democritos.sissa.it>
References: <20050421174401.7364.43001.Mailman@democritos.sissa.it>
Message-ID: <20050424172109.M41965@td.lpi.ru>

On Thu, 21 Apr 2005 19:44:01 +0200, pw_forum-request 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-admin 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: problem in the phonon computation of Ge (Eyvaz Isaev)
> 
>    2. Re: **SPAM** Pw_forum digest, Vol 1 #621 - 9 msgs (Andrey V. 
> Ivanov)
> 
> --__--__--
> 
> Message: 1
> Date: Thu, 21 Apr 2005 08:32:53 -0700 (PDT)
> From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> Subject: Re: [Pw_forum] problem in the phonon computation of Ge
> To: pw_forum at pwscf.org
> Reply-To: pw_forum at pwscf.org
> 
> Dear Shaorui,
> 
> The error due to a conflict between epsil=.true. which
> means calculation of splitting of optic modes for
> semiconductors at the \Gamma point, and X point, you
> specified.
> So, you should remove epsil=.true.
> 
> Bests,
> Eyvaz.
> 
> --- Shaorui Sun <sunsr at ihep.ac.cn> wrote:
> > Dear all:
> >     When I calculate the phonon of Ge at X point,
> > the ph.x stopped with the follow information:
> >
> ------------------------------------------------------------
> > 
> >      Program PHONON    v.2.0.4  starts ...
> >      Today is  2Apr2005 at 23:23:23 
> > 
> >      Ultrasoft (Vanderbilt) Pseudopotentials
> >   
> > 
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%
> >      from phq_readin : error #         1
> >      gamma is needed for elec.field
> > 
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%
> >      stopping ...
> >
> -------------------------------------------------------------
> >    the input file of the pw.x is shown as follows:
> >
> ----------------------------------------------------------
> > &control
> >     calculation='phonon',
> >     restart_mode='from_scratch',
> >     prefix='Ge-dia'
> >     pseudo_dir = '/home/wien2k/pw/pseudo/',
> >     outdir='/biology/wien2k/pwwork/Ge/v0/X/'
> >  /
> >  &system    
> >     ibrav = 2, celldm(1) =10.691886, nat=  2, ntyp=
> > 1,
> >     ecutwfc = 40.0
> >  /
> >  &electrons
> >     mixing_beta = 0.7
> >     conv_thr =  1.0d-8
> >  /
> >  &phonon
> >     xqq(1)=1.0, xqq(2)=0.0, xqq(3)=0.0
> >  /
> > 
> > ATOMIC_SPECIES
> >  Ge  72.61  Ge.pw91-n-van.UPF
> > ATOMIC_POSITIONS
> >  Ge 0.00 0.00 0.00 
> >  Ge 0.25 0.25 0.25
> > K_POINTS automatic
> >   12 12 12   1 1 1
> > --------------------------------------------------
> > and  the input file of the ph.x is shown as follows:
> >
> -------------------------------------------------------
> > phnons of Ge at Gamma
> >  &inputph
> >   tr2_ph=1.0d-14,
> >   prefix='Ge-dia',
> >   epsil=.true.,
> >   amass(1)=72.61,
> >   outdir='/biology/wien2k/pwwork/Ge/v0/X/',
> >   fildyn='Ge-dia.dynG',
> >  /
> > 1.0 0.0 0.0
> > ----------------------------------------------
> >  Who know what is the matter, and how to resolve it?
> >     
> > 
> > Best Regards!
> >                         S. R. Sun
> > ---------------------------------------------
> > Beijing Synchrotron Radiation Facility
> > Institute of High Energy Physics
> > Chinese Academy of Sciences
> > P. O. Box 918, 100049 Beijing
> > P. R. China
> > Tel: 0086+10 88236710
> > email:sunsr at ihep.ac.cn
> > 
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> 
> __________________________________________________
> Do You Yahoo!?
> Tired of spam?  Yahoo! Mail has the best spam protection around 
> http://mail.yahoo.com
> 
> --__--__--
> 
> Message: 2
> From: "Andrey V. Ivanov" <a_ivanov at td.lpi.ru>
> To: pw_forum at pwscf.org
> Date: Thu, 21 Apr 2005 21:49:36 +0400
> Subject: [Pw_forum] Re: **SPAM** Pw_forum digest, Vol 1 #621 - 9 msgs
> Reply-To: pw_forum at pwscf.org
> 
> On Thu, 21 Apr 2005 17:33:01 +0200, pw_forum-request 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-admin 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: Pw_forum: memory (Stefano de Gironcoli)
> > 
> >    2. Re: Problems with configuration and compiling of version 2.1.3 
> > (Paolo Giannozzi)
> >    3. Re: Problems with configuration and compiling of version
> >        2.1.3 (Axel Kohlmeyer)
> >    4. Re: Problems with configuration and compiling of version
> >        2.1.3 (Gerardo Ballabio)
> >    5. Re: **SPAM** Pw_forum digest, Vol 1 #620 - 7 msgs (Andrey V. 
> > Ivanov)
> >    6. problem in the phonon computation of Ge (Shaorui Sun)
> >    7. Re: problem in the phonon computation of Ge (Stefano de 
> > Gironcoli)
> > 
> > -- __--__-- 
> > 
> > Message: 1
> > Date: Thu, 21 Apr 2005 09:04:04 +0200
> > From: Stefano de Gironcoli <degironc at sissa.it>
> > To: pw_forum at pwscf.org
> > Subject: Re: [Pw_forum] Pw_forum: memory
> > Reply-To: pw_forum at pwscf.org
> > 
> > Jaita Paul wrote:
> > 
> > >Dear all,
> > >
> > >When i change the total number of atoms in my unit cell from 91 to 159,
> > >the memory(estimated) changes from 5.2GB to 15 GB!
> > >the number of plane waves changes from 15,000 to 28,000.
> > >so the memory shud actually get doubled(roughly)..
> > >
> > >then why is the memory changing by almost 3 times?
> > >
> > because you are lucky. it should be 4 times.
> > you have the 2 times as many states and each is proportional to the 
> > volume of your cell
> > that is also doubled.
> > 
> > Stefano de Gironcoli
> > 
> > >
> > >Best regards,
> > >Jaita.
> > >_______________________________________________
> > >Pw_forum mailing list
> > >Pw_forum at pwscf.org
> > >http://www.democritos.it/mailman/listinfo/pw_forum
> > >  
> > >
> > 
> > -- __--__-- 
> > 
> > Message: 2
> > From: Paolo Giannozzi <giannozz at nest.sns.it>
> > Organization: Scuola Normale Superiore di Pisa
> > To: pw_forum at pwscf.org
> > Subject: Re: [Pw_forum] Problems with configuration and compiling of 
> > version 2.1.3
> > Date: Thu, 21 Apr 2005 09:12:20 +0000 Reply-To: pw_forum at pwscf.org
> > 
> > On Thursday 21 April 2005 04:58, Alcantara Ortigoza, Marisol wrote:
> > 
> > > fortcom: Severe: **Internal compiler error: internal abort**
> > 
> > see http://www.pwscf.org/guide/2.1.3/html-node/node16.html
> > and http://www.pwscf.org/guide/2.1.3/html-node/node20.html
> > 
> > P.
> > -- 
> > Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> > Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
> > Piazza dei Cavalieri 7      I-56126 Pisa, Italy
> > 
> > -- __--__-- 
> > 
> > Message: 3
> > Date: Thu, 21 Apr 2005 09:12:39 +0200 (CEST)
> > From: Axel Kohlmeyer <axel.kohlmeyer at theochem.ruhr-uni-bochum.de>
> > To: "Alcantara Ortigoza, Marisol" <alcantar at phys.ksu.edu>
> > Cc: pw_forum at pwscf.org
> > Subject: Re: [Pw_forum] Problems with configuration and compiling of 
> > version
> >  2.1.3 Reply-To: pw_forum at pwscf.org
> > 
> > On Wed, 20 Apr 2005, Alcantara Ortigoza, Marisol wrote:
> > 
> > MAO> Dear all,
> > MAO> 
> > MAO> I was trying to use the new version of the code. After I ran
> > MAO> ./configuration (with which I had no problem) I tried to 
> > compile all the MAO> programs (make all) but just at the end a 
> > compiler error appeared: MAO> MAO> 
> ========================================================================
> > MAO> ======
> > MAO> fortcom: Severe: **Internal compiler error: internal abort** Please
> > MAO> report this error along with the circumstances in which it 
> > occurred in a MAO> Software Problem Report.  Note: File and line 
> > given may not be explicit MAO> cause of this error. MAO> in file 
> > (null), line 0, column 0
> > 
> > dear marisol,
> > 
> > internal compiler error is always a compiler/hardware problem.
> > please report this to your system administrator and have
> > him check it out.
> > 
> > the messages in the config.log should be ok, since the 
> > configure script tries to find out what works, and what
> > does not work and then creates make.sys based on those
> > tests.
> > 
> > regards,
> > 	axel.
> > 
> > [...]
> > 
> > --
> > 
> > =======================================================================
> > Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
> > Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
> > Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
> > D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
> > =======================================================================
> > If you make something idiot-proof, the universe creates a better idiot.
> > 
> > -- __--__-- 
> > 
> > Message: 4
> > From: Gerardo Ballabio <g.ballabio at cineca.it>
> > Subject: Re: [Pw_forum] Problems with configuration and compiling of 
> > version
> >  2.1.3 To: pw_forum at pwscf.org
> > Date: Thu, 21 Apr 2005 10:13:14 +0200 (MEST) Reply-To: pw_forum at pwscf.org
> > 
> > On 04/21/05 09:12:39, Axel Kohlmeyer wrote:
> > > dear marisol,
> > > 
> > > internal compiler error is always a compiler/hardware problem.
> > > please report this to your system administrator and have
> > > him check it out.
> > > 
> > > the messages in the config.log should be ok, since the
> > > configure script tries to find out what works, and what
> > > does not work and then creates make.sys based on those
> > > tests.
> > 
> > Indeed. The "choke me" test is intentionally designed to fail.  
> > There's nothing wrong with those messages.
> > 
> > I understand that you are using Intel compilers. I suggest that you  
> > upgrade to the latest version. It works for me with ifort 8.1.024  
> > (build 20050207Z).
> > 
> > Gerardo
> > 
> > -- __--__-- 
> > 
> > Message: 5
> > From: "Andrey V. Ivanov" <a_ivanov at td.lpi.ru>
> > To: pw_forum at pwscf.org
> > Date: Thu, 21 Apr 2005 15:17:01 +0400
> > Subject: [Pw_forum] Re: **SPAM** Pw_forum digest, Vol 1 #620 - 7 msgs
> > Reply-To: pw_forum at pwscf.org
> > 
> > On Thu, 21 Apr 2005 07:37:47 +0200, pw_forum-request 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-admin 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. Convergence within electric field (Sergey Lisenkov)
> > > 
> > >    2. Re: correction to my  previous message ab. force constants 
> > > (Paolo Giannozzi)
> > >    3. Re: EXC (hybride) functionals (Paolo Giannozzi)
> > >    4. Compile PP program from PWSCF (Andrey V. Ivanov)
> > >    5. Re: Compile PP program from PWSCF (Eyvaz Isaev)
> > >    6. Problems with configuration and compiling of version 2.1.3 
> > > (Alcantara Ortigoza, Marisol)
> > >    7. Pw_forum: memory (Jaita Paul)
> > > 
> > > --  __--__--  
> > > 
> > > Message: 1
> > > Date:	Wed, 20 Apr 2005 10:34:53 +0400 (MSD)
> > > From: "Sergey Lisenkov" <proffess at yandex.ru>
> > > To: pw_forum at pwscf.org
> > > Subject: [Pw_forum] Convergence within electric field
> > > Reply-To: pw_forum at pwscf.org
> > > 
> > > Dear PWscf authors and users,
> > > 
> > > I would like to study a system under electric field. First of all, I 
> > > relaxed my structure without electric field. I got the convergence 
> > > (with respect to k-points and geometry) using 5 k-points:
> > > 
> > > 1kpt.out:     Final energy            =    -890.3164211588 ryd
> > > 2kpt.out:     Final energy            =    -890.2930246276 ryd
> > > 3kpt.out:     Final energy            =    -890.2927598985 ryd
> > > 4kpt.out:     Final energy            =    -890.2930024805 ryd
> > > 5kpt.out:     Final energy            =    -890.2930121231 ryd
> > > 
> > > After that I started the calculations using relaxed geometry and 
> > > applied electric field. So, the convergence with respect to both k-
> > > points and geometry is not yet achieved:
> > > 
> > >  6kpt.out:     Final energy            =    -900.8160339804 ryd
> > >  7kpt.out:     Final energy            =    -900.8186989102 ryd
> > >  8kpt.out:     Final energy            =    -900.8184366599 ryd
> > >  9kpt.out:     Final energy            =    -900.8178203905 ryd
> > > 10kpt.out:     Final energy            =    -900.8176632906 ryd
> > > 11kpt.out:     Final energy            =    -900.8174330457 ryd
> > > 12kpt.out:     Final energy            =    -900.8171295549 ryd
> > > 13kpt.out:     Final energy            =    -900.8172131375 ryd
> > > 14kpt.out:     Final energy            =    -900.8170159823 ryd
> > > 15kpt.out:     Final energy            =    -900.8166501310 ryd
> > > 
> > > For each calculation (I mean increasing k-points) it takes around 30 
> > > bfgs steps. Is it normal behavior?
> > > 
> > >  Thank you very much,
> > >    Sergey
> > > 
> > > --  __--__--  
> > > 
> > > Message: 2
> > > From: Paolo Giannozzi <giannozz at nest.sns.it>
> > > Organization: Scuola Normale Superiore di Pisa
> > > To: pw_forum at pwscf.org
> > > Subject: Re: [Pw_forum] correction to my  previous message ab. force 
> > > constants
> > > Date: Wed, 20 Apr 2005 09:50:39 +0000 Reply-To: pw_forum at pwscf.org
> > > 
> > > On Saturday 16 April 2005 15:30, Bartek Wiendlocha wrote:
> > > 
> > > > 2. [...] if I sum FC(nb,na) over 'na' I'll get the total force 
> constant 
> > for
> > > > atom 'nb': k_j^i(nb) : F^i(nb) = - k_j^i(nb)*u_j(nb) which will give 
me
> > > > total force (from interactions with all atoms in crystal) acting 
> on 'nb' 
> > > > in the direction i 'F^i(nb)' when moving atom 'nb' in the 
> direction 'j' 
> > > > with displacement 'u_j. 
> > > > Now it seems more sensible for me, but i'm not sure. Please tell me
> > > > if it's OK..
> > > 
> > > it looks ok to me, but it also seems to me that you get the same
> > > information that is stored in the dynamical matrix at q=0 .
> > > 
> > > Everything is in atomic (Rydeberg) units: e^2=2, m=1/2, hbar=1
> > > unless explicitely specified otherwise
> > > 
> > > Paolo
> > > 
> > > -- 
> > > Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> > > Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
> > > Piazza dei Cavalieri 7      I-56126 Pisa, Italy
> > > 
> > > --  __--__--  
> > > 
> > > Message: 3
> > > From: Paolo Giannozzi <giannozz at nest.sns.it>
> > > Organization: Scuola Normale Superiore di Pisa
> > > To: pw_forum at pwscf.org
> > > Subject: Re: [Pw_forum] EXC (hybride) functionals
> > > Date: Wed, 20 Apr 2005 12:05:33 +0000
> > > Reply-To: pw_forum at pwscf.org
> > > 
> > > On Monday 18 April 2005 09:52, Jose C. Conesa wrote:
> > > 
> > > > Indeed computing exact exchange (to be able to use an hybrid
> > > > functional) is very computer-intensive.
> > > 
> > > the straightforward algorithm with plane waves is described in
> > > Chawla and Voth, J. Chem. Phys. 108, 4697 (1998). It is perfectly 
> > > feasible but very slow. I guess this is what is implemented in CPMD
> > > 
> > > > An alternative to LDA+U seems to be self-interaction correction.
> > > > Normally this is also rather computer-intensive
> > > 
> > > also rather ill-defined, at least in the original formulation: "the
> > > self-interaction of one KS overlapping with many others is not a 
> > > well-defined quantity" (Harris and Ballone, Chem.Phys.Lett. 303, 
> > > 420 (1999)).
> > > 
> > > > but there are some proposals on approximations to it which 
> > > > claim that is is possible to do it more tractable (e.g. Filippetti 
and
> > > > Spaldin, PRB 67, 125109, 2003). Has someone experience or more
> > > > detailed information on their behavior for different types of 
systems,
> > > > their ease of implementation and the computation effort involved?
> > > 
> > > disclaimer: I read the above paper but did nothing!
> > > 
> > > The implementation, both in the pseudopotential generation code
> > > and in the self-consistent code, should be relatively simple. Most 
> > > of the needed stuff (projection on atomic orbitals for instance) should
> > > already be there. It is not clear to me whether the orbitals should
> > > be orthogonal or not, though, and how forces can be calculated 
> > > (since "a physically meaningful energy functional which is also
> > > related to [the KS equations] by a variational principle is not
> > > available"). I would be curious to try, but it is not clear to me 
> > > that this approach will yield better results than "traditional" SIC, 
> > > whose performances do not seem to be fully convincing (a recente 
> > > paper on this subject: Vydrov and Scuseria, J.Chem.Phys. 121, 8187 
> > > (2004))
> > > 
> > > The SIC for one unpaired electron systems: d'Avezac, Calandra, Mauri,
> > > http://xxx.lanl.gov/abs/cond-mat/0407750, is implemented in FPMD.
> > > 
> > > P.
> > > -- 
> > > Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> > > Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
> > > Piazza dei Cavalieri 7      I-56126 Pisa, Italy
> > > 
> > > --  __--__--  
> > > 
> > > Message: 4
> > > From: "Andrey V. Ivanov" <a_ivanov at td.lpi.ru>
> > > To: pw_forum at pwscf.org
> > > Date: Wed, 20 Apr 2005 15:24:39 +0400
> > > Subject: [Pw_forum] Compile PP program from PWSCF
> > > Reply-To: pw_forum at pwscf.org
> > > 
> > > Dear PWSCF users,
> > > 
> > > I want to calculate phonon DOS, but I can't compile PP program .
> > > Please help me. 
> > > With best regards,
> > > Andrey
> > > 
> > > --  __--__--  
> > > 
> > > Message: 5
> > > Date: Wed, 20 Apr 2005 04:54:07 -0700 (PDT)
> > > From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> > > Subject: Re: [Pw_forum] Compile PP program from PWSCF
> > > To: pw_forum at pwscf.org
> > > Reply-To: pw_forum at pwscf.org
> > > 
> > > Dear Andrey,
> > > 
> > > Calculation of  the phonon DOS and PP programs are not
> > > related. 
> > > First, compile pwtools: make tools
> > > Then add
> > > 
> > > dos=.true..
> > > NK1=X, 
> > > NK2=Y,
> > > NK3=Z
> > > 
> > > into your input file for phonon calculations using
> > > matdyn.x
> > > 
> > > Bests,
> > > 
> > > Eyvaz Isaev
> > > Theoretical Physics Department,
> > > Moscow State Institute of Steel and Alloys
> > > 
> > > --- "Andrey V. Ivanov" <a_ivanov at td.lpi.ru> wrote:
> > > > Dear PWSCF users,
> > > > 
> > > > I want to calculate phonon DOS, but I can't compile
> > > > PP program .
> > > > Please help me. 
> > > > With best regards,
> > > > Andrey 
> > > > _______________________________________________
> > > > Pw_forum mailing list
> > > > Pw_forum at pwscf.org
> > > > http://www.democritos.it/mailman/listinfo/pw_forum
> > > >
> > > 
> > > __________________________________________________
> > > Do You Yahoo!?
> > > Tired of spam?  Yahoo! Mail has the best spam protection around 
> > > http://mail.yahoo.com
> > > 
> > > --  __--__--  
> > > 
> > > Message: 6
> > > Date: Wed, 20 Apr 2005 23:58:07 -0500
> > > From: "Alcantara Ortigoza, Marisol" <alcantar at phys.ksu.edu>
> > > To: <pw_forum at pwscf.org>
> > > Subject: [Pw_forum] Problems with configuration and compiling of 
> > > version 2.1.3 Reply-To: pw_forum at pwscf.org
> > > 
> > > Dear all,
> > > 
> > > I was trying to use the new version of the code. After I ran
> > > ./configuration (with which I had no problem) I tried to compile all 
> > > the programs (make all) but just at the end a compiler error appeared:
> > > 
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > =3D=3D=3D=3D=3D=3D
> > > fortcom: Severe: **Internal compiler error: internal abort** Please
> > > report this error along with the circumstances in which it occurred 
> > > in a Software Problem Report.  Note: File and line given may not be 
> > explicit
> > > cause of this error.
> > > in file (null), line 0, column 0
> > > 
> > > compilation aborted for path_base.f90 (code 3)
> > > make[1]: *** [path_base.o] Error 3
> > > make[1]: Leaving directory
> > > `/home/ac/stolbov/pwscf_2.1.3/espresso-2.1.3/Modules'
> > > make: *** [mods] Error 2
> > > 
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > 
> > > Then, I checked the file "config.log" and found several error 
> > > messages like:
> > > 
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DONE=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > >   .
> > >   .
> > >   .
> > > fortcom: Error: conftest.F, line 3: Syntax error, found END-OF-
STATEMENT
> > > when expecting one of: ( : % . =3D =3D>
> > >        choke me
> > > ---------------^
> > > fortcom: Error: conftest.F, line 3: This statement is positioned
> > > incorrectly and/or has syntax errors.
> > >        choke me
> > > ---------------^
> > > compilation aborted for conftest.F (code 1)
> > > configure:1825: $? =3D 1
> > > configure: failed program was:
> > > |       program main
> > > | #ifndef __GNUC__
> > > |        choke me
> > > | #endif
> > > |
> > > |       end
> > > 
> > >   .
> > >   .
> > >   .
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DTWO=3D=3D=3D=3D=3D=3D=3D=
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > =3D=3D=3D=3D=3D=3D=3D=20
> > > 
> > > ifort: Command line warning: ignoring unknown option '-fversion'
> > > /opt/intel/compiler80/lib/for_main.o(.text+0x42): In function `main':
> > > : undefined reference to `MAIN__'
> > > 
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > 
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DTHREE=3D=3D=3D=3D=3D=3D=
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > 
> > > fortcom: Error: conftest.F, line 3: Syntax error, found END-OF-
STATEMENT
> > > when expecting one of: ( : % . =3D =3D>
> > >        choke me
> > > ---------------^
> > > fortcom: Error: conftest.F, line 3: This statement is positioned
> > > incorrectly and/or has syntax errors.
> > >        choke me
> > > ---------------^
> > > compilation aborted for conftest.F (code 1)
> > > configure:2182: $? =3D 1
> > > configure: failed program was:
> > > |       program main
> > > | #ifndef __GNUC__
> > > |        choke me
> > > | #endif
> > > |
> > > |       end
> > > 
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > 
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DFOUR=3D=3D=3D=3D=3D=
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > 
> > > conftest.c(2): error: identifier "choke" is undefined
> > >     choke me
> > >     ^
> > > 
> > > conftest.c(3): error: expected a ";"
> > > 
> > > compilation aborted for conftest.c (code 2)
> > > 
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3DFIVE
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > configure: failed program was:
> > > | #ifndef __cplusplus
> > > |   choke me
> > > | #endif
> > > 
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DSIX=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > 
> > > conftest.c(9): catastrophic error: could not open source file
> > > "ac_nonexistent.h"
> > >   #include <ac_nonexistent.h>
> > >                              ^
> > > 
> > > configure:3175: $? =3D 4
> > > configure: failed program was:
> > > | /* confdefs.h.  */
> > > |
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > 
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DSEVEN=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > configure: failed program was:
> > > | /* confdefs.h.  */
> > > |
> > > | #define PACKAGE_NAME "ESPRESSO"
> > > | #define PACKAGE_TARNAME "espresso"
> > > | #define PACKAGE_VERSION "2.1"
> > > | #define PACKAGE_STRING "ESPRESSO 2.1"
> > > | #define PACKAGE_BUGREPORT ""
> > > | /* end confdefs.h.  */
> > > |
> > > | /* Override any gcc2 internal prototype to avoid an error.  */
> > > | #ifdef __cplusplus
> > > | extern "C"
> > > | #endif
> > > | /* We use char because int might match the return type of a gcc2
> > > |    builtin and then its argument prototype would still apply.  */
> > > | char fftwnd ();
> > > | int
> > > | main ()
> > > | {
> > > | fftwnd ();
> > > |   ;
> > > |   return 0;
> > > | }
> > > 
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > 
> =3D=3D=3D=3DEIGHT=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > 
> > > configure: failed program was:
> > > | /* confdefs.h.  */
> > > |
> > > | #define PACKAGE_NAME "ESPRESSO"
> > > | #define PACKAGE_TARNAME "espresso"
> > > | #define PACKAGE_VERSION "2.1"
> > > | #define PACKAGE_STRING "ESPRESSO 2.1"
> > > | #define PACKAGE_BUGREPORT ""
> > > | /* end confdefs.h.  */
> > > |
> > > | /* Override any gcc2 internal prototype to avoid an error.  */
> > > | #ifdef __cplusplus
> > > | extern "C"
> > > | #endif
> > > | /* We use char because int might match the return type of a gcc2
> > > |    builtin and then its argument prototype would still apply.  */
> > > | char fftwnd ();
> > > | int
> > > | main ()
> > > | {
> > > | fftwnd ();
> > > |   ;
> > > |   return 0;
> > > | }
> > > 
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > =3D=3D=3D=3D=3D=3D=3D=3D
> > > 
> > > Do you know what happened?
> > > 
> > > Thank you very much.
> > > 
> > > Best regrads,
> > > Marisol
> > > 
> > > --  __--__--  
> > > 
> > > Message: 7
> > > From: Jaita Paul <jaita at jncasr.ac.in>
> > > Date: Thu, 21 Apr 2005 10:44:49 +0530 (IST)
> > > To: pw_forum at pwscf.org
> > > Subject: [Pw_forum] Pw_forum: memory
> > > Reply-To: pw_forum at pwscf.org
> > > 
> > > Dear all,
> > > 
> > > When i change the total number of atoms in my unit cell from 91 to 
> > > 159, the memory(estimated) changes from 5.2GB to 15 GB! the number 
> > > of plane waves changes from 15,000 to 28,000. so the memory shud 
> > > actually get doubled(roughly)..
> > > 
> > > then why is the memory changing by almost 3 times?
> > > 
> > > Best regards,
> > > Jaita.
> > > 
> > > --  __--__--  
> > > 
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> > > 
> > > End of Pw_forum Digest
> > 
> > -- __--__-- 
> > 
> > Message: 6
> > Date: Thu, 21 Apr 2005 23:26:27 +0800
> > From: Shaorui Sun <sunsr at ihep.ac.cn>
> > To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
> > Subject: [Pw_forum] problem in the phonon computation of Ge
> > Reply-To: pw_forum at pwscf.org
> > 
> > Dear all:
> >     When I calculate the phonon of Ge at X point, the ph.x stopped 
> > with the follow information:
> > ------------------------------------------------------------
> > 
> >      Program PHONON    v.2.0.4  starts ...
> >      Today is  2Apr2005 at 23:23:23
> > 
> >      Ultrasoft (Vanderbilt) Pseudopotentials
> > 
> >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%
> %%%%
> >      from phq_readin : error #         1
> >      gamma is needed for elec.field
> >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%
> %%%%
> >      stopping ...
> > -------------------------------------------------------------
> >    the input file of the pw.x is shown as follows:
> > ----------------------------------------------------------
> > &control
> >     calculation='phonon',
> >     restart_mode='from_scratch',
> >     prefix='Ge-dia'
> >     pseudo_dir = '/home/wien2k/pw/pseudo/',
> >     outdir='/biology/wien2k/pwwork/Ge/v0/X/'
> >  /
> >  &system    
> >     ibrav = 2, celldm(1) =10.691886, nat=  2, ntyp= 1,
> >     ecutwfc = 40.0
> >  /
> >  &electrons
> >     mixing_beta = 0.7
> >     conv_thr =  1.0d-8
> >  /
> >  &phonon
> >     xqq(1)=1.0, xqq(2)=0.0, xqq(3)=0.0
> >  /
> > 
> > ATOMIC_SPECIES
> >  Ge  72.61  Ge.pw91-n-van.UPF
> > ATOMIC_POSITIONS
> >  Ge 0.00 0.00 0.00 
> >  Ge 0.25 0.25 0.25
> > K_POINTS automatic
> >   12 12 12   1 1 1
> > --------------------------------------------------
> > and  the input file of the ph.x is shown as follows:
> > -------------------------------------------------------
> > phnons of Ge at Gamma
> >  &inputph
> >   tr2_ph=1.0d-14,
> >   prefix='Ge-dia',
> >   epsil=.true.,
> >   amass(1)=72.61,
> >   outdir='/biology/wien2k/pwwork/Ge/v0/X/',
> >   fildyn='Ge-dia.dynG',
> >  /
> > 1.0 0.0 0.0
> > ----------------------------------------------
> >  Who know what is the matter, and how to resolve it?
> > 
> > Best Regards!
> >                         S. R. Sun
> > ---------------------------------------------
> > Beijing Synchrotron Radiation Facility
> > Institute of High Energy Physics
> > Chinese Academy of Sciences
> > P. O. Box 918, 100049 Beijing
> > P. R. China
> > Tel: 0086+10 88236710
> > email:sunsr at ihep.ac.cn
> > 
> > -- __--__-- 
> > 
> > Message: 7
> > Date: Thu, 21 Apr 2005 17:20:35 +0200
> > From: Stefano de Gironcoli <degironc at sissa.it>
> > To: pw_forum at pwscf.org
> > Subject: Re: [Pw_forum] problem in the phonon computation of Ge
> > Reply-To: pw_forum at pwscf.org
> > 
> > epsil=.true. means you want to compute dielectric tensor.
> > this is only possible if q=(0,0,0).
> > remove that line in inputph
> > 
> > Stefano de Gironcoli
> > 
> > Shaorui Sun wrote:
> > 
> > >Dear all:
> > >    When I calculate the phonon of Ge at X point, the ph.x stopped with 
> the follow information:
> > >------------------------------------------------------------
> > >
> > >     Program PHONON    v.2.0.4  starts ...
> > >     Today is  2Apr2005 at 23:23:23 
> > >
> > >     Ultrasoft (Vanderbilt) Pseudopotentials
> > >  
> > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%
> %%%%%
> > >     from phq_readin : error #         1
> > >     gamma is needed for elec.field
> > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%
> %%%%%
> > >     stopping ...
> > >-------------------------------------------------------------
> > >   the input file of the pw.x is shown as follows:
> > >----------------------------------------------------------
> > >&control
> > >    calculation='phonon',
> > >    restart_mode='from_scratch',
> > >    prefix='Ge-dia'
> > >    pseudo_dir = '/home/wien2k/pw/pseudo/',
> > >    outdir='/biology/wien2k/pwwork/Ge/v0/X/'
> > > /
> > > &system    
> > >    ibrav = 2, celldm(1) =10.691886, nat=  2, ntyp= 1,
> > >    ecutwfc = 40.0
> > > /
> > > &electrons
> > >    mixing_beta = 0.7
> > >    conv_thr =  1.0d-8
> > > /
> > > &phonon
> > >    xqq(1)=1.0, xqq(2)=0.0, xqq(3)=0.0
> > > /
> > >
> > >ATOMIC_SPECIES
> > > Ge  72.61  Ge.pw91-n-van.UPF
> > >ATOMIC_POSITIONS
> > > Ge 0.00 0.00 0.00 
> > > Ge 0.25 0.25 0.25
> > >K_POINTS automatic
> > >  12 12 12   1 1 1
> > >--------------------------------------------------
> > >and  the input file of the ph.x is shown as follows:
> > >-------------------------------------------------------
> > >phnons of Ge at Gamma
> > > &inputph
> > >  tr2_ph=1.0d-14,
> > >  prefix='Ge-dia',
> > >  epsil=.true.,
> > >  amass(1)=72.61,
> > >  outdir='/biology/wien2k/pwwork/Ge/v0/X/',
> > >  fildyn='Ge-dia.dynG',
> > > /
> > >1.0 0.0 0.0
> > >----------------------------------------------
> > > Who know what is the matter, and how to resolve it?
> > >    
> > >
> > >Best Regards!
> > >                        S. R. Sun
> > >---------------------------------------------
> > >Beijing Synchrotron Radiation Facility
> > >Institute of High Energy Physics
> > >Chinese Academy of Sciences
> > >P. O. Box 918, 100049 Beijing
> > >P. R. China
> > >Tel: 0086+10 88236710
> > >email:sunsr at ihep.ac.cn
> > >
> > >_______________________________________________
> > >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
> > 
> > End of Pw_forum Digest
> 
> --__--__--
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> End of Pw_forum Digest



From a_ivanov at td.lpi.ru  Sun Apr 24 19:56:22 2005
From: a_ivanov at td.lpi.ru (Andrey V. Ivanov)
Date: Sun, 24 Apr 2005 21:56:22 +0400
Subject: [Pw_forum] Re: **SPAM** Pw_forum digest, Vol 1 #622 - 2 msgs
In-Reply-To: <20050421174401.7364.43001.Mailman@democritos.sissa.it>
References: <20050421174401.7364.43001.Mailman@democritos.sissa.it>
Message-ID: <20050424175632.M11386@td.lpi.ru>

On Thu, 21 Apr 2005 19:44:01 +0200, pw_forum-request 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-admin 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: problem in the phonon computation of Ge (Eyvaz Isaev)
> 
>    2. Re: **SPAM** Pw_forum digest, Vol 1 #621 - 9 msgs (Andrey V. 
> Ivanov)
> 
> --__--__--
> 
> Message: 1
> Date: Thu, 21 Apr 2005 08:32:53 -0700 (PDT)
> From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> Subject: Re: [Pw_forum] problem in the phonon computation of Ge
> To: pw_forum at pwscf.org
> Reply-To: pw_forum at pwscf.org
> 
> Dear Shaorui,
> 
> The error due to a conflict between epsil=.true. which
> means calculation of splitting of optic modes for
> semiconductors at the \Gamma point, and X point, you
> specified.
> So, you should remove epsil=.true.
> 
> Bests,
> Eyvaz.
> 
> --- Shaorui Sun <sunsr at ihep.ac.cn> wrote:
> > Dear all:
> >     When I calculate the phonon of Ge at X point,
> > the ph.x stopped with the follow information:
> >
> ------------------------------------------------------------
> > 
> >      Program PHONON    v.2.0.4  starts ...
> >      Today is  2Apr2005 at 23:23:23 
> > 
> >      Ultrasoft (Vanderbilt) Pseudopotentials
> >   
> > 
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%
> >      from phq_readin : error #         1
> >      gamma is needed for elec.field
> > 
> >
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%
> >      stopping ...
> >
> -------------------------------------------------------------
> >    the input file of the pw.x is shown as follows:
> >
> ----------------------------------------------------------
> > &control
> >     calculation='phonon',
> >     restart_mode='from_scratch',
> >     prefix='Ge-dia'
> >     pseudo_dir = '/home/wien2k/pw/pseudo/',
> >     outdir='/biology/wien2k/pwwork/Ge/v0/X/'
> >  /
> >  &system    
> >     ibrav = 2, celldm(1) =10.691886, nat=  2, ntyp=
> > 1,
> >     ecutwfc = 40.0
> >  /
> >  &electrons
> >     mixing_beta = 0.7
> >     conv_thr =  1.0d-8
> >  /
> >  &phonon
> >     xqq(1)=1.0, xqq(2)=0.0, xqq(3)=0.0
> >  /
> > 
> > ATOMIC_SPECIES
> >  Ge  72.61  Ge.pw91-n-van.UPF
> > ATOMIC_POSITIONS
> >  Ge 0.00 0.00 0.00 
> >  Ge 0.25 0.25 0.25
> > K_POINTS automatic
> >   12 12 12   1 1 1
> > --------------------------------------------------
> > and  the input file of the ph.x is shown as follows:
> >
> -------------------------------------------------------
> > phnons of Ge at Gamma
> >  &inputph
> >   tr2_ph=1.0d-14,
> >   prefix='Ge-dia',
> >   epsil=.true.,
> >   amass(1)=72.61,
> >   outdir='/biology/wien2k/pwwork/Ge/v0/X/',
> >   fildyn='Ge-dia.dynG',
> >  /
> > 1.0 0.0 0.0
> > ----------------------------------------------
> >  Who know what is the matter, and how to resolve it?
> >     
> > 
> > Best Regards!
> >                         S. R. Sun
> > ---------------------------------------------
> > Beijing Synchrotron Radiation Facility
> > Institute of High Energy Physics
> > Chinese Academy of Sciences
> > P. O. Box 918, 100049 Beijing
> > P. R. China
> > Tel: 0086+10 88236710
> > email:sunsr at ihep.ac.cn
> > 
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> 
> __________________________________________________
> Do You Yahoo!?
> Tired of spam?  Yahoo! Mail has the best spam protection around 
> http://mail.yahoo.com
> 
> --__--__--
> 
> Message: 2
> From: "Andrey V. Ivanov" <a_ivanov at td.lpi.ru>
> To: pw_forum at pwscf.org
> Date: Thu, 21 Apr 2005 21:49:36 +0400
> Subject: [Pw_forum] Re: **SPAM** Pw_forum digest, Vol 1 #621 - 9 msgs
> Reply-To: pw_forum at pwscf.org
> 
> On Thu, 21 Apr 2005 17:33:01 +0200, pw_forum-request 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-admin 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: Pw_forum: memory (Stefano de Gironcoli)
> > 
> >    2. Re: Problems with configuration and compiling of version 2.1.3 
> > (Paolo Giannozzi)
> >    3. Re: Problems with configuration and compiling of version
> >        2.1.3 (Axel Kohlmeyer)
> >    4. Re: Problems with configuration and compiling of version
> >        2.1.3 (Gerardo Ballabio)
> >    5. Re: **SPAM** Pw_forum digest, Vol 1 #620 - 7 msgs (Andrey V. 
> > Ivanov)
> >    6. problem in the phonon computation of Ge (Shaorui Sun)
> >    7. Re: problem in the phonon computation of Ge (Stefano de 
> > Gironcoli)
> > 
> > -- __--__-- 
> > 
> > Message: 1
> > Date: Thu, 21 Apr 2005 09:04:04 +0200
> > From: Stefano de Gironcoli <degironc at sissa.it>
> > To: pw_forum at pwscf.org
> > Subject: Re: [Pw_forum] Pw_forum: memory
> > Reply-To: pw_forum at pwscf.org
> > 
> > Jaita Paul wrote:
> > 
> > >Dear all,
> > >
> > >When i change the total number of atoms in my unit cell from 91 to 159,
> > >the memory(estimated) changes from 5.2GB to 15 GB!
> > >the number of plane waves changes from 15,000 to 28,000.
> > >so the memory shud actually get doubled(roughly)..
> > >
> > >then why is the memory changing by almost 3 times?
> > >
> > because you are lucky. it should be 4 times.
> > you have the 2 times as many states and each is proportional to the 
> > volume of your cell
> > that is also doubled.
> > 
> > Stefano de Gironcoli
> > 
> > >
> > >Best regards,
> > >Jaita.
> > >_______________________________________________
> > >Pw_forum mailing list
> > >Pw_forum at pwscf.org
> > >http://www.democritos.it/mailman/listinfo/pw_forum
> > >  
> > >
> > 
> > -- __--__-- 
> > 
> > Message: 2
> > From: Paolo Giannozzi <giannozz at nest.sns.it>
> > Organization: Scuola Normale Superiore di Pisa
> > To: pw_forum at pwscf.org
> > Subject: Re: [Pw_forum] Problems with configuration and compiling of 
> > version 2.1.3
> > Date: Thu, 21 Apr 2005 09:12:20 +0000 Reply-To: pw_forum at pwscf.org
> > 
> > On Thursday 21 April 2005 04:58, Alcantara Ortigoza, Marisol wrote:
> > 
> > > fortcom: Severe: **Internal compiler error: internal abort**
> > 
> > see http://www.pwscf.org/guide/2.1.3/html-node/node16.html
> > and http://www.pwscf.org/guide/2.1.3/html-node/node20.html
> > 
> > P.
> > -- 
> > Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> > Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
> > Piazza dei Cavalieri 7      I-56126 Pisa, Italy
> > 
> > -- __--__-- 
> > 
> > Message: 3
> > Date: Thu, 21 Apr 2005 09:12:39 +0200 (CEST)
> > From: Axel Kohlmeyer <axel.kohlmeyer at theochem.ruhr-uni-bochum.de>
> > To: "Alcantara Ortigoza, Marisol" <alcantar at phys.ksu.edu>
> > Cc: pw_forum at pwscf.org
> > Subject: Re: [Pw_forum] Problems with configuration and compiling of 
> > version
> >  2.1.3 Reply-To: pw_forum at pwscf.org
> > 
> > On Wed, 20 Apr 2005, Alcantara Ortigoza, Marisol wrote:
> > 
> > MAO> Dear all,
> > MAO> 
> > MAO> I was trying to use the new version of the code. After I ran
> > MAO> ./configuration (with which I had no problem) I tried to 
> > compile all the MAO> programs (make all) but just at the end a 
> > compiler error appeared: MAO> MAO> 
> ========================================================================
> > MAO> ======
> > MAO> fortcom: Severe: **Internal compiler error: internal abort** Please
> > MAO> report this error along with the circumstances in which it 
> > occurred in a MAO> Software Problem Report.  Note: File and line 
> > given may not be explicit MAO> cause of this error. MAO> in file 
> > (null), line 0, column 0
> > 
> > dear marisol,
> > 
> > internal compiler error is always a compiler/hardware problem.
> > please report this to your system administrator and have
> > him check it out.
> > 
> > the messages in the config.log should be ok, since the 
> > configure script tries to find out what works, and what
> > does not work and then creates make.sys based on those
> > tests.
> > 
> > regards,
> > 	axel.
> > 
> > [...]
> > 
> > --
> > 
> > =======================================================================
> > Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
> > Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
> > Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
> > D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
> > =======================================================================
> > If you make something idiot-proof, the universe creates a better idiot.
> > 
> > -- __--__-- 
> > 
> > Message: 4
> > From: Gerardo Ballabio <g.ballabio at cineca.it>
> > Subject: Re: [Pw_forum] Problems with configuration and compiling of 
> > version
> >  2.1.3 To: pw_forum at pwscf.org
> > Date: Thu, 21 Apr 2005 10:13:14 +0200 (MEST) Reply-To: pw_forum at pwscf.org
> > 
> > On 04/21/05 09:12:39, Axel Kohlmeyer wrote:
> > > dear marisol,
> > > 
> > > internal compiler error is always a compiler/hardware problem.
> > > please report this to your system administrator and have
> > > him check it out.
> > > 
> > > the messages in the config.log should be ok, since the
> > > configure script tries to find out what works, and what
> > > does not work and then creates make.sys based on those
> > > tests.
> > 
> > Indeed. The "choke me" test is intentionally designed to fail.  
> > There's nothing wrong with those messages.
> > 
> > I understand that you are using Intel compilers. I suggest that you  
> > upgrade to the latest version. It works for me with ifort 8.1.024  
> > (build 20050207Z).
> > 
> > Gerardo
> > 
> > -- __--__-- 
> > 
> > Message: 5
> > From: "Andrey V. Ivanov" <a_ivanov at td.lpi.ru>
> > To: pw_forum at pwscf.org
> > Date: Thu, 21 Apr 2005 15:17:01 +0400
> > Subject: [Pw_forum] Re: **SPAM** Pw_forum digest, Vol 1 #620 - 7 msgs
> > Reply-To: pw_forum at pwscf.org
> > 
> > On Thu, 21 Apr 2005 07:37:47 +0200, pw_forum-request 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-admin 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. Convergence within electric field (Sergey Lisenkov)
> > > 
> > >    2. Re: correction to my  previous message ab. force constants 
> > > (Paolo Giannozzi)
> > >    3. Re: EXC (hybride) functionals (Paolo Giannozzi)
> > >    4. Compile PP program from PWSCF (Andrey V. Ivanov)
> > >    5. Re: Compile PP program from PWSCF (Eyvaz Isaev)
> > >    6. Problems with configuration and compiling of version 2.1.3 
> > > (Alcantara Ortigoza, Marisol)
> > >    7. Pw_forum: memory (Jaita Paul)
> > > 
> > > --  __--__--  
> > > 
> > > Message: 1
> > > Date:	Wed, 20 Apr 2005 10:34:53 +0400 (MSD)
> > > From: "Sergey Lisenkov" <proffess at yandex.ru>
> > > To: pw_forum at pwscf.org
> > > Subject: [Pw_forum] Convergence within electric field
> > > Reply-To: pw_forum at pwscf.org
> > > 
> > > Dear PWscf authors and users,
> > > 
> > > I would like to study a system under electric field. First of all, I 
> > > relaxed my structure without electric field. I got the convergence 
> > > (with respect to k-points and geometry) using 5 k-points:
> > > 
> > > 1kpt.out:     Final energy            =    -890.3164211588 ryd
> > > 2kpt.out:     Final energy            =    -890.2930246276 ryd
> > > 3kpt.out:     Final energy            =    -890.2927598985 ryd
> > > 4kpt.out:     Final energy            =    -890.2930024805 ryd
> > > 5kpt.out:     Final energy            =    -890.2930121231 ryd
> > > 
> > > After that I started the calculations using relaxed geometry and 
> > > applied electric field. So, the convergence with respect to both k-
> > > points and geometry is not yet achieved:
> > > 
> > >  6kpt.out:     Final energy            =    -900.8160339804 ryd
> > >  7kpt.out:     Final energy            =    -900.8186989102 ryd
> > >  8kpt.out:     Final energy            =    -900.8184366599 ryd
> > >  9kpt.out:     Final energy            =    -900.8178203905 ryd
> > > 10kpt.out:     Final energy            =    -900.8176632906 ryd
> > > 11kpt.out:     Final energy            =    -900.8174330457 ryd
> > > 12kpt.out:     Final energy            =    -900.8171295549 ryd
> > > 13kpt.out:     Final energy            =    -900.8172131375 ryd
> > > 14kpt.out:     Final energy            =    -900.8170159823 ryd
> > > 15kpt.out:     Final energy            =    -900.8166501310 ryd
> > > 
> > > For each calculation (I mean increasing k-points) it takes around 30 
> > > bfgs steps. Is it normal behavior?
> > > 
> > >  Thank you very much,
> > >    Sergey
> > > 
> > > --  __--__--  
> > > 
> > > Message: 2
> > > From: Paolo Giannozzi <giannozz at nest.sns.it>
> > > Organization: Scuola Normale Superiore di Pisa
> > > To: pw_forum at pwscf.org
> > > Subject: Re: [Pw_forum] correction to my  previous message ab. force 
> > > constants
> > > Date: Wed, 20 Apr 2005 09:50:39 +0000 Reply-To: pw_forum at pwscf.org
> > > 
> > > On Saturday 16 April 2005 15:30, Bartek Wiendlocha wrote:
> > > 
> > > > 2. [...] if I sum FC(nb,na) over 'na' I'll get the total force 
> constant 
> > for
> > > > atom 'nb': k_j^i(nb) : F^i(nb) = - k_j^i(nb)*u_j(nb) which will give 
me
> > > > total force (from interactions with all atoms in crystal) acting 
> on 'nb' 
> > > > in the direction i 'F^i(nb)' when moving atom 'nb' in the 
> direction 'j' 
> > > > with displacement 'u_j. 
> > > > Now it seems more sensible for me, but i'm not sure. Please tell me
> > > > if it's OK..
> > > 
> > > it looks ok to me, but it also seems to me that you get the same
> > > information that is stored in the dynamical matrix at q=0 .
> > > 
> > > Everything is in atomic (Rydeberg) units: e^2=2, m=1/2, hbar=1
> > > unless explicitely specified otherwise
> > > 
> > > Paolo
> > > 
> > > -- 
> > > Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> > > Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
> > > Piazza dei Cavalieri 7      I-56126 Pisa, Italy
> > > 
> > > --  __--__--  
> > > 
> > > Message: 3
> > > From: Paolo Giannozzi <giannozz at nest.sns.it>
> > > Organization: Scuola Normale Superiore di Pisa
> > > To: pw_forum at pwscf.org
> > > Subject: Re: [Pw_forum] EXC (hybride) functionals
> > > Date: Wed, 20 Apr 2005 12:05:33 +0000
> > > Reply-To: pw_forum at pwscf.org
> > > 
> > > On Monday 18 April 2005 09:52, Jose C. Conesa wrote:
> > > 
> > > > Indeed computing exact exchange (to be able to use an hybrid
> > > > functional) is very computer-intensive.
> > > 
> > > the straightforward algorithm with plane waves is described in
> > > Chawla and Voth, J. Chem. Phys. 108, 4697 (1998). It is perfectly 
> > > feasible but very slow. I guess this is what is implemented in CPMD
> > > 
> > > > An alternative to LDA+U seems to be self-interaction correction.
> > > > Normally this is also rather computer-intensive
> > > 
> > > also rather ill-defined, at least in the original formulation: "the
> > > self-interaction of one KS overlapping with many others is not a 
> > > well-defined quantity" (Harris and Ballone, Chem.Phys.Lett. 303, 
> > > 420 (1999)).
> > > 
> > > > but there are some proposals on approximations to it which 
> > > > claim that is is possible to do it more tractable (e.g. Filippetti 
and
> > > > Spaldin, PRB 67, 125109, 2003). Has someone experience or more
> > > > detailed information on their behavior for different types of 
systems,
> > > > their ease of implementation and the computation effort involved?
> > > 
> > > disclaimer: I read the above paper but did nothing!
> > > 
> > > The implementation, both in the pseudopotential generation code
> > > and in the self-consistent code, should be relatively simple. Most 
> > > of the needed stuff (projection on atomic orbitals for instance) should
> > > already be there. It is not clear to me whether the orbitals should
> > > be orthogonal or not, though, and how forces can be calculated 
> > > (since "a physically meaningful energy functional which is also
> > > related to [the KS equations] by a variational principle is not
> > > available"). I would be curious to try, but it is not clear to me 
> > > that this approach will yield better results than "traditional" SIC, 
> > > whose performances do not seem to be fully convincing (a recente 
> > > paper on this subject: Vydrov and Scuseria, J.Chem.Phys. 121, 8187 
> > > (2004))
> > > 
> > > The SIC for one unpaired electron systems: d'Avezac, Calandra, Mauri,
> > > http://xxx.lanl.gov/abs/cond-mat/0407750, is implemented in FPMD.
> > > 
> > > P.
> > > -- 
> > > Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> > > Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
> > > Piazza dei Cavalieri 7      I-56126 Pisa, Italy
> > > 
> > > --  __--__--  
> > > 
> > > Message: 4
> > > From: "Andrey V. Ivanov" <a_ivanov at td.lpi.ru>
> > > To: pw_forum at pwscf.org
> > > Date: Wed, 20 Apr 2005 15:24:39 +0400
> > > Subject: [Pw_forum] Compile PP program from PWSCF
> > > Reply-To: pw_forum at pwscf.org
> > > 
> > > Dear PWSCF users,
> > > 
> > > I want to calculate phonon DOS, but I can't compile PP program .
> > > Please help me. 
> > > With best regards,
> > > Andrey
> > > 
> > > --  __--__--  
> > > 
> > > Message: 5
> > > Date: Wed, 20 Apr 2005 04:54:07 -0700 (PDT)
> > > From: Eyvaz Isaev <eyvaz_isaev at yahoo.com>
> > > Subject: Re: [Pw_forum] Compile PP program from PWSCF
> > > To: pw_forum at pwscf.org
> > > Reply-To: pw_forum at pwscf.org
> > > 
> > > Dear Andrey,
> > > 
> > > Calculation of  the phonon DOS and PP programs are not
> > > related. 
> > > First, compile pwtools: make tools
> > > Then add
> > > 
> > > dos=.true..
> > > NK1=X, 
> > > NK2=Y,
> > > NK3=Z
> > > 
> > > into your input file for phonon calculations using
> > > matdyn.x
> > > 
> > > Bests,
> > > 
> > > Eyvaz Isaev
> > > Theoretical Physics Department,
> > > Moscow State Institute of Steel and Alloys
> > > 
> > > --- "Andrey V. Ivanov" <a_ivanov at td.lpi.ru> wrote:
> > > > Dear PWSCF users,
> > > > 
> > > > I want to calculate phonon DOS, but I can't compile
> > > > PP program .
> > > > Please help me. 
> > > > With best regards,
> > > > Andrey 
> > > > _______________________________________________
> > > > Pw_forum mailing list
> > > > Pw_forum at pwscf.org
> > > > http://www.democritos.it/mailman/listinfo/pw_forum
> > > >
> > > 
> > > __________________________________________________
> > > Do You Yahoo!?
> > > Tired of spam?  Yahoo! Mail has the best spam protection around 
> > > http://mail.yahoo.com
> > > 
> > > --  __--__--  
> > > 
> > > Message: 6
> > > Date: Wed, 20 Apr 2005 23:58:07 -0500
> > > From: "Alcantara Ortigoza, Marisol" <alcantar at phys.ksu.edu>
> > > To: <pw_forum at pwscf.org>
> > > Subject: [Pw_forum] Problems with configuration and compiling of 
> > > version 2.1.3 Reply-To: pw_forum at pwscf.org
> > > 
> > > Dear all,
> > > 
> > > I was trying to use the new version of the code. After I ran
> > > ./configuration (with which I had no problem) I tried to compile all 
> > > the programs (make all) but just at the end a compiler error appeared:
> > > 
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > =3D=3D=3D=3D=3D=3D
> > > fortcom: Severe: **Internal compiler error: internal abort** Please
> > > report this error along with the circumstances in which it occurred 
> > > in a Software Problem Report.  Note: File and line given may not be 
> > explicit
> > > cause of this error.
> > > in file (null), line 0, column 0
> > > 
> > > compilation aborted for path_base.f90 (code 3)
> > > make[1]: *** [path_base.o] Error 3
> > > make[1]: Leaving directory
> > > `/home/ac/stolbov/pwscf_2.1.3/espresso-2.1.3/Modules'
> > > make: *** [mods] Error 2
> > > 
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > 
> > > Then, I checked the file "config.log" and found several error 
> > > messages like:
> > > 
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DONE=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > >   .
> > >   .
> > >   .
> > > fortcom: Error: conftest.F, line 3: Syntax error, found END-OF-
STATEMENT
> > > when expecting one of: ( : % . =3D =3D>
> > >        choke me
> > > ---------------^
> > > fortcom: Error: conftest.F, line 3: This statement is positioned
> > > incorrectly and/or has syntax errors.
> > >        choke me
> > > ---------------^
> > > compilation aborted for conftest.F (code 1)
> > > configure:1825: $? =3D 1
> > > configure: failed program was:
> > > |       program main
> > > | #ifndef __GNUC__
> > > |        choke me
> > > | #endif
> > > |
> > > |       end
> > > 
> > >   .
> > >   .
> > >   .
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DTWO=3D=3D=3D=3D=3D=3D=3D=
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > =3D=3D=3D=3D=3D=3D=3D=20
> > > 
> > > ifort: Command line warning: ignoring unknown option '-fversion'
> > > /opt/intel/compiler80/lib/for_main.o(.text+0x42): In function `main':
> > > : undefined reference to `MAIN__'
> > > 
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > 
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DTHREE=3D=3D=3D=3D=3D=3D=
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > 
> > > fortcom: Error: conftest.F, line 3: Syntax error, found END-OF-
STATEMENT
> > > when expecting one of: ( : % . =3D =3D>
> > >        choke me
> > > ---------------^
> > > fortcom: Error: conftest.F, line 3: This statement is positioned
> > > incorrectly and/or has syntax errors.
> > >        choke me
> > > ---------------^
> > > compilation aborted for conftest.F (code 1)
> > > configure:2182: $? =3D 1
> > > configure: failed program was:
> > > |       program main
> > > | #ifndef __GNUC__
> > > |        choke me
> > > | #endif
> > > |
> > > |       end
> > > 
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > 
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DFOUR=3D=3D=3D=3D=3D=
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > 
> > > conftest.c(2): error: identifier "choke" is undefined
> > >     choke me
> > >     ^
> > > 
> > > conftest.c(3): error: expected a ";"
> > > 
> > > compilation aborted for conftest.c (code 2)
> > > 
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3DFIVE
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > configure: failed program was:
> > > | #ifndef __cplusplus
> > > |   choke me
> > > | #endif
> > > 
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DSIX=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > 
> > > conftest.c(9): catastrophic error: could not open source file
> > > "ac_nonexistent.h"
> > >   #include <ac_nonexistent.h>
> > >                              ^
> > > 
> > > configure:3175: $? =3D 4
> > > configure: failed program was:
> > > | /* confdefs.h.  */
> > > |
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > 
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3DSEVEN=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > configure: failed program was:
> > > | /* confdefs.h.  */
> > > |
> > > | #define PACKAGE_NAME "ESPRESSO"
> > > | #define PACKAGE_TARNAME "espresso"
> > > | #define PACKAGE_VERSION "2.1"
> > > | #define PACKAGE_STRING "ESPRESSO 2.1"
> > > | #define PACKAGE_BUGREPORT ""
> > > | /* end confdefs.h.  */
> > > |
> > > | /* Override any gcc2 internal prototype to avoid an error.  */
> > > | #ifdef __cplusplus
> > > | extern "C"
> > > | #endif
> > > | /* We use char because int might match the return type of a gcc2
> > > |    builtin and then its argument prototype would still apply.  */
> > > | char fftwnd ();
> > > | int
> > > | main ()
> > > | {
> > > | fftwnd ();
> > > |   ;
> > > |   return 0;
> > > | }
> > > 
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > 
> =3D=3D=3D=3DEIGHT=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > 
> > > configure: failed program was:
> > > | /* confdefs.h.  */
> > > |
> > > | #define PACKAGE_NAME "ESPRESSO"
> > > | #define PACKAGE_TARNAME "espresso"
> > > | #define PACKAGE_VERSION "2.1"
> > > | #define PACKAGE_STRING "ESPRESSO 2.1"
> > > | #define PACKAGE_BUGREPORT ""
> > > | /* end confdefs.h.  */
> > > |
> > > | /* Override any gcc2 internal prototype to avoid an error.  */
> > > | #ifdef __cplusplus
> > > | extern "C"
> > > | #endif
> > > | /* We use char because int might match the return type of a gcc2
> > > |    builtin and then its argument prototype would still apply.  */
> > > | char fftwnd ();
> > > | int
> > > | main ()
> > > | {
> > > | fftwnd ();
> > > |   ;
> > > |   return 0;
> > > | }
> > > 
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > 
> > 
> 
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> > > =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D
> > > =3D=3D=3D=3D=3D=3D=3D=3D
> > > 
> > > Do you know what happened?
> > > 
> > > Thank you very much.
> > > 
> > > Best regrads,
> > > Marisol
> > > 
> > > --  __--__--  
> > > 
> > > Message: 7
> > > From: Jaita Paul <jaita at jncasr.ac.in>
> > > Date: Thu, 21 Apr 2005 10:44:49 +0530 (IST)
> > > To: pw_forum at pwscf.org
> > > Subject: [Pw_forum] Pw_forum: memory
> > > Reply-To: pw_forum at pwscf.org
> > > 
> > > Dear all,
> > > 
> > > When i change the total number of atoms in my unit cell from 91 to 
> > > 159, the memory(estimated) changes from 5.2GB to 15 GB! the number 
> > > of plane waves changes from 15,000 to 28,000. so the memory shud 
> > > actually get doubled(roughly)..
> > > 
> > > then why is the memory changing by almost 3 times?
> > > 
> > > Best regards,
> > > Jaita.
> > > 
> > > --  __--__--  
> > > 
> > > _______________________________________________
> > > Pw_forum mailing list
> > > Pw_forum at pwscf.org
> > > http://www.democritos.it/mailman/listinfo/pw_forum
> > > 
> > > End of Pw_forum Digest
> > 
> > -- __--__-- 
> > 
> > Message: 6
> > Date: Thu, 21 Apr 2005 23:26:27 +0800
> > From: Shaorui Sun <sunsr at ihep.ac.cn>
> > To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
> > Subject: [Pw_forum] problem in the phonon computation of Ge
> > Reply-To: pw_forum at pwscf.org
> > 
> > Dear all:
> >     When I calculate the phonon of Ge at X point, the ph.x stopped 
> > with the follow information:
> > ------------------------------------------------------------
> > 
> >      Program PHONON    v.2.0.4  starts ...
> >      Today is  2Apr2005 at 23:23:23
> > 
> >      Ultrasoft (Vanderbilt) Pseudopotentials
> > 
> >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%
> %%%%
> >      from phq_readin : error #         1
> >      gamma is needed for elec.field
> >  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%
> %%%%
> >      stopping ...
> > -------------------------------------------------------------
> >    the input file of the pw.x is shown as follows:
> > ----------------------------------------------------------
> > &control
> >     calculation='phonon',
> >     restart_mode='from_scratch',
> >     prefix='Ge-dia'
> >     pseudo_dir = '/home/wien2k/pw/pseudo/',
> >     outdir='/biology/wien2k/pwwork/Ge/v0/X/'
> >  /
> >  &system    
> >     ibrav = 2, celldm(1) =10.691886, nat=  2, ntyp= 1,
> >     ecutwfc = 40.0
> >  /
> >  &electrons
> >     mixing_beta = 0.7
> >     conv_thr =  1.0d-8
> >  /
> >  &phonon
> >     xqq(1)=1.0, xqq(2)=0.0, xqq(3)=0.0
> >  /
> > 
> > ATOMIC_SPECIES
> >  Ge  72.61  Ge.pw91-n-van.UPF
> > ATOMIC_POSITIONS
> >  Ge 0.00 0.00 0.00 
> >  Ge 0.25 0.25 0.25
> > K_POINTS automatic
> >   12 12 12   1 1 1
> > --------------------------------------------------
> > and  the input file of the ph.x is shown as follows:
> > -------------------------------------------------------
> > phnons of Ge at Gamma
> >  &inputph
> >   tr2_ph=1.0d-14,
> >   prefix='Ge-dia',
> >   epsil=.true.,
> >   amass(1)=72.61,
> >   outdir='/biology/wien2k/pwwork/Ge/v0/X/',
> >   fildyn='Ge-dia.dynG',
> >  /
> > 1.0 0.0 0.0
> > ----------------------------------------------
> >  Who know what is the matter, and how to resolve it?
> > 
> > Best Regards!
> >                         S. R. Sun
> > ---------------------------------------------
> > Beijing Synchrotron Radiation Facility
> > Institute of High Energy Physics
> > Chinese Academy of Sciences
> > P. O. Box 918, 100049 Beijing
> > P. R. China
> > Tel: 0086+10 88236710
> > email:sunsr at ihep.ac.cn
> > 
> > -- __--__-- 
> > 
> > Message: 7
> > Date: Thu, 21 Apr 2005 17:20:35 +0200
> > From: Stefano de Gironcoli <degironc at sissa.it>
> > To: pw_forum at pwscf.org
> > Subject: Re: [Pw_forum] problem in the phonon computation of Ge
> > Reply-To: pw_forum at pwscf.org
> > 
> > epsil=.true. means you want to compute dielectric tensor.
> > this is only possible if q=(0,0,0).
> > remove that line in inputph
> > 
> > Stefano de Gironcoli
> > 
> > Shaorui Sun wrote:
> > 
> > >Dear all:
> > >    When I calculate the phonon of Ge at X point, the ph.x stopped with 
> the follow information:
> > >------------------------------------------------------------
> > >
> > >     Program PHONON    v.2.0.4  starts ...
> > >     Today is  2Apr2005 at 23:23:23 
> > >
> > >     Ultrasoft (Vanderbilt) Pseudopotentials
> > >  
> > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%
> %%%%%
> > >     from phq_readin : error #         1
> > >     gamma is needed for elec.field
> > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%
> %%%%%
> > >     stopping ...
> > >-------------------------------------------------------------
> > >   the input file of the pw.x is shown as follows:
> > >----------------------------------------------------------
> > >&control
> > >    calculation='phonon',
> > >    restart_mode='from_scratch',
> > >    prefix='Ge-dia'
> > >    pseudo_dir = '/home/wien2k/pw/pseudo/',
> > >    outdir='/biology/wien2k/pwwork/Ge/v0/X/'
> > > /
> > > &system    
> > >    ibrav = 2, celldm(1) =10.691886, nat=  2, ntyp= 1,
> > >    ecutwfc = 40.0
> > > /
> > > &electrons
> > >    mixing_beta = 0.7
> > >    conv_thr =  1.0d-8
> > > /
> > > &phonon
> > >    xqq(1)=1.0, xqq(2)=0.0, xqq(3)=0.0
> > > /
> > >
> > >ATOMIC_SPECIES
> > > Ge  72.61  Ge.pw91-n-van.UPF
> > >ATOMIC_POSITIONS
> > > Ge 0.00 0.00 0.00 
> > > Ge 0.25 0.25 0.25
> > >K_POINTS automatic
> > >  12 12 12   1 1 1
> > >--------------------------------------------------
> > >and  the input file of the ph.x is shown as follows:
> > >-------------------------------------------------------
> > >phnons of Ge at Gamma
> > > &inputph
> > >  tr2_ph=1.0d-14,
> > >  prefix='Ge-dia',
> > >  epsil=.true.,
> > >  amass(1)=72.61,
> > >  outdir='/biology/wien2k/pwwork/Ge/v0/X/',
> > >  fildyn='Ge-dia.dynG',
> > > /
> > >1.0 0.0 0.0
> > >----------------------------------------------
> > > Who know what is the matter, and how to resolve it?
> > >    
> > >
> > >Best Regards!
> > >                        S. R. Sun
> > >---------------------------------------------
> > >Beijing Synchrotron Radiation Facility
> > >Institute of High Energy Physics
> > >Chinese Academy of Sciences
> > >P. O. Box 918, 100049 Beijing
> > >P. R. China
> > >Tel: 0086+10 88236710
> > >email:sunsr at ihep.ac.cn
> > >
> > >_______________________________________________
> > >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
> > 
> > End of Pw_forum Digest
> 
> --__--__--
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> End of Pw_forum Digest



From alcantar at phys.ksu.edu  Tue Apr 26 07:02:52 2005
From: alcantar at phys.ksu.edu (Alcantara Ortigoza, Marisol)
Date: Tue, 26 Apr 2005 00:02:52 -0500
Subject: [Pw_forum] Time_max variable in phonon calculation
Message-ID: <F0712C28C5E30740A5F81252A97E6F327DA337@isis.phys.ksu.edu>

Dear all,

I am calculating the phonon frequencies of a 20-atom system. The
calculation (in parallel with 16 processors) for high symmetry points
take between 90 hours and 200 hours. However, the computer system in
which I'm working only allow us to run jobs for less than 24 hours;
after that time it kills the job. That is way I am using the time_max
variable so that the job stops smoothly. After the number of seconds I
allowed it to run has been reached ( time_max = 85000) it stops showing:

 "Stopping for time limit     85048.    85000."

That is like 23 hours and a half. Then, it indeed does nothing but the
machines keep pretending they are doing something until the 24 hours I
asked for have passed. Then, of course, I get an error file from the
cluster system saying the job exceeded the allowed time etc., etc. 

My question is, after the time_max has been reached (and the job stops),
can I be sure that the code will safely restart later without any
problem?

Before using time_max variable I wasted many hours given that sometimes
the system kills the job without any problem to restart, but sometimes
it spoils everything and one loses all the information previously
obtained from earlier runs.

Thank you very much.

Marisol Alcantara Ortigoza.
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From sbraccia at sissa.it  Tue Apr 26 14:15:02 2005
From: sbraccia at sissa.it (sbraccia carlo)
Date: Tue, 26 Apr 2005 14:15:02 +0200
Subject: [Pw_forum] Time_max variable in phonon calculation
In-Reply-To: <F0712C28C5E30740A5F81252A97E6F327DA337@isis.phys.ksu.edu>
References: <F0712C28C5E30740A5F81252A97E6F327DA337@isis.phys.ksu.edu>
Message-ID: <426E30C6.5070406@sissa.it>

Dear Marisol,

you can be sure that the code did exit smoothly whenever you can read in 
the output the statistics on timing (see below).

If this is not the case you could still have troubles.

Best,

carlo

This is an example of what you should see if the code ends smoothly:

      Writing file     pwscf.save for program phonon

      PWSCF        : 13m 4.05s CPU time

      init_run     :     0.97s CPU
      electrons    :   708.96s CPU (     100 calls,   7.090 s avg)
      forces       :    26.40s CPU (     100 calls,   0.264 s avg)

      electrons    :   708.96s CPU (     100 calls,   7.090 s avg)
      c_bands      :    52.92s CPU (     529 calls,   0.100 s avg)
      sum_band     :    41.67s CPU (     529 calls,   0.079 s avg)
      v_of_rho     :   142.79s CPU (    1095 calls,   0.130 s avg)
      newd         :    33.85s CPU (     565 calls,   0.060 s avg)
      mix_rho      :   454.45s CPU (     529 calls,   0.859 s avg)

      c_bands      :    52.92s CPU (     529 calls,   0.100 s avg)
      init_us_2    :     2.59s CPU (    1059 calls,   0.002 s avg)
      cegterg      :    50.87s CPU (     529 calls,   0.096 s avg)

      sum_band     :    41.67s CPU (     529 calls,   0.079 s avg)
      becsum       :     0.01s CPU (     529 calls,   0.000 s avg)
      addusdens    :    32.07s CPU (     529 calls,   0.061 s avg)

      cegterg      :    50.87s CPU (     529 calls,   0.096 s avg)
      h_psi        :    38.70s CPU (    2083 calls,   0.019 s avg)
      g_psi        :     0.98s CPU (    1553 calls,   0.001 s avg)
      overlap      :     2.34s CPU (    1553 calls,   0.002 s avg)
      cdiaghg      :     1.10s CPU (    2082 calls,   0.001 s avg)
      update       :     1.62s CPU (    1553 calls,   0.001 s avg)
      last         :     1.51s CPU (     705 calls,   0.002 s avg)

      h_psi        :    38.70s CPU (    2083 calls,   0.019 s avg)
      init         :     0.25s CPU (    2083 calls,   0.000 s avg)
      add_vuspsi   :     1.80s CPU (    2083 calls,   0.001 s avg)
      s_psi        :     2.06s CPU (    2083 calls,   0.001 s avg)

      General routines
      ccalbec      :     0.75s CPU (     529 calls,   0.001 s avg)
      cft3         :   308.88s CPU (   65434 calls,   0.005 s avg)
      cft3s        :    31.74s CPU (   17773 calls,   0.002 s avg)
      davcio       :     0.43s CPU (    1447 calls,   0.000 s avg)


From alcantar at phys.ksu.edu  Tue Apr 26 19:08:12 2005
From: alcantar at phys.ksu.edu (Alcantara Ortigoza, Marisol)
Date: Tue, 26 Apr 2005 12:08:12 -0500
Subject: [Pw_forum] Time_max variable in phonon calculation
Message-ID: <F0712C28C5E30740A5F81252A97E6F327DA339@isis.phys.ksu.edu>

Dear Carlo, 

Thanks for replying.

I think I did not explain well the calculation which I'm having trouble
with. I have no problem with SCF calculation or band structure
calculations (also named 'phonon' in the code). The problem comes with
phonon frequency calculations for which one uses the binary ph.x.

I think it does not displays the statistics on timing before completing
the number of irreducible representations it is supposed to perform in a
sigle run. 

The time_max variable only stops the calculation showing the message
which says that the calculation is stopping because the maximum number
of seconds allowed have passed, but it does not show the time statistics
or anything else. It simply stops. I do not know whether or not once I
see the message "Stopping for time limit     85048.    85000." I can be
sure it will restart OK. 

Thanks.

Marisol.    

-----Original Message-----
From: pw_forum-admin at pwscf.org [mailto:pw_forum-admin at pwscf.org] On
Behalf Of sbraccia carlo
Sent: Tuesday, April 26, 2005 7:15 AM
To: pw_forum at pwscf.org
Subject: Re: [Pw_forum] Time_max variable in phonon calculation


Dear Marisol,

you can be sure that the code did exit smoothly whenever you can read in

the output the statistics on timing (see below).

If this is not the case you could still have troubles.

Best,

carlo

This is an example of what you should see if the code ends smoothly:

      Writing file     pwscf.save for program phonon

      PWSCF        : 13m 4.05s CPU time

      init_run     :     0.97s CPU
      electrons    :   708.96s CPU (     100 calls,   7.090 s avg)
      forces       :    26.40s CPU (     100 calls,   0.264 s avg)

      electrons    :   708.96s CPU (     100 calls,   7.090 s avg)
      c_bands      :    52.92s CPU (     529 calls,   0.100 s avg)
      sum_band     :    41.67s CPU (     529 calls,   0.079 s avg)
      v_of_rho     :   142.79s CPU (    1095 calls,   0.130 s avg)
      newd         :    33.85s CPU (     565 calls,   0.060 s avg)
      mix_rho      :   454.45s CPU (     529 calls,   0.859 s avg)

      c_bands      :    52.92s CPU (     529 calls,   0.100 s avg)
      init_us_2    :     2.59s CPU (    1059 calls,   0.002 s avg)
      cegterg      :    50.87s CPU (     529 calls,   0.096 s avg)

      sum_band     :    41.67s CPU (     529 calls,   0.079 s avg)
      becsum       :     0.01s CPU (     529 calls,   0.000 s avg)
      addusdens    :    32.07s CPU (     529 calls,   0.061 s avg)

      cegterg      :    50.87s CPU (     529 calls,   0.096 s avg)
      h_psi        :    38.70s CPU (    2083 calls,   0.019 s avg)
      g_psi        :     0.98s CPU (    1553 calls,   0.001 s avg)
      overlap      :     2.34s CPU (    1553 calls,   0.002 s avg)
      cdiaghg      :     1.10s CPU (    2082 calls,   0.001 s avg)
      update       :     1.62s CPU (    1553 calls,   0.001 s avg)
      last         :     1.51s CPU (     705 calls,   0.002 s avg)

      h_psi        :    38.70s CPU (    2083 calls,   0.019 s avg)
      init         :     0.25s CPU (    2083 calls,   0.000 s avg)
      add_vuspsi   :     1.80s CPU (    2083 calls,   0.001 s avg)
      s_psi        :     2.06s CPU (    2083 calls,   0.001 s avg)

      General routines
      ccalbec      :     0.75s CPU (     529 calls,   0.001 s avg)
      cft3         :   308.88s CPU (   65434 calls,   0.005 s avg)
      cft3s        :    31.74s CPU (   17773 calls,   0.002 s avg)
      davcio       :     0.43s CPU (    1447 calls,   0.000 s avg)
_______________________________________________
Pw_forum mailing list
Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum


From swblelia at sw.ehu.es  Wed Apr 27 16:25:56 2005
From: swblelia at sw.ehu.es (Aritz Leonardo)
Date: Wed, 27 Apr 2005 16:25:56 +0200
Subject: [Pw_forum] phonon calculation of alkaline metals
Message-ID: <426FA0F4.3060305@sw.ehu.es>

Hello all!

I am calculating the phonon dispersion curves of a monolayer of Li (hcp).
Crystal energies and electronic band structure of my calculation are in 
good agreement with literature but, when I calculate phonon dispersion 
curves something strange happens.

I first obtain ph frequencies in symmetry points ( gamma, K and M) and 
all of them seem to be alright except for the first branches at K and M 
which are negative.

    Gamma
         omega( 1) =      0.268417 [THz] =      -8.953502 [cm-1]
         omega( 2) =      0.260430 [THz] =      -8.687054 [cm-1]
         omega( 3) =      0.260430 [THz] =      -8.687054 [cm-1]
    K
         omega( 1) =      -2.451410 [THz] =     -81.770768 [cm-1]
         omega( 2) =       8.391945 [THz] =     279.927008 [cm-1]
         omega( 3) =       8.391945 [THz] =     279.927008 [cm-1]
    M
         omega( 1) =      -0.453435 [THz] =     -15.125059 [cm-1]
         omega( 2) =       5.259870 [THz] =     175.451548 [cm-1]
         omega( 3) =       9.222334 [THz] =     307.626006 [cm-1]

I don't understand at all what can be going on.
Thanks a lot!
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From jcconesa at icp.csic.es  Wed Apr 27 17:44:07 2005
From: jcconesa at icp.csic.es (Jose C. Conesa)
Date: Wed, 27 Apr 2005 17:44:07 +0200
Subject: [Pw_forum] phonon calculation of alkaline metals
In-Reply-To: <426FA0F4.3060305@sw.ehu.es>
Message-ID: <426FCF67.17039.3BC95672@localhost>

Dear colleague,
On 27 Apr 2005 at 16:25, Aritz Leonardo wrote:
> Hello all!
> 
> I am calculating the phonon dispersion curves of a monolayer of Li (hcp).
> Crystal energies and electronic band structure of my calculation are in good agreement with 
> literature but, when I calculate phonon dispersion curves something strange happens. 
> 
> I first obtain ph frequencies in symmetry points ( gamma, K and M) and all of them seem to be 
> alright except for the first branches at K and M which are negative. 
> ....
> I don't understand at all what can be going on. 
> Thanks a lot!
> 
As is well known, a negative frequency at gamma (assuming that the 
forces at this geometry are zero) means that there is a normal 
displacement that leads to energy decrease, i.e. the system is unstable 
against a decrease of symmetry.
So then what can be the meaning of a negative frequency at a non-
gamma k point? If you define a supercell (e.g. with double value of a, b 
and/or c), the inverse space folds and that k point may become 
gamma. Then: a negative frequency means that with the multiplied cell 
a breaking of symmetry which is not possible with the original cell 
decrases the energy. In other words: the system is unstable against a 
distortion which leads to a periodicity superstructure. You should look 
for a cell doubling (or tripling...) which brings your negative frequency 
into the gamma point, identify the corresponding normal mode, distort 
the structure along that mode and relax it. In some cases this must be 
repeated. Ultimately all negative frequencies disappear and you find a 
system with a different (i.e. multiplied) periodicity and larger primitive 
unit cell. In a surface (your system) this is called a reconstruction (a 
very typical thing).
 Whether this effect is truly physical or an artifact due to bad 
pseudopotential, etc. is a different question.
Hope this helps,
Jose C. Conesa
Instituto de Catalisis y Petroleoquimica, CSIC
Campus de Cantoblanco
28049 Madrid  -  Spain
Phone Nr. 34-91-5854766
Fax Nr. 34-91-5854760



From swblelia at sw.ehu.es  Wed Apr 27 18:30:56 2005
From: swblelia at sw.ehu.es (Aritz Leonardo)
Date: Wed, 27 Apr 2005 18:30:56 +0200
Subject: [Pw_forum] phonon calculation of alkaline metals
In-Reply-To: <426FCF67.17039.3BC95672@localhost>
References: <426FCF67.17039.3BC95672@localhost>
Message-ID: <426FBE40.9040301@sw.ehu.es>

Muchas Gracias Jose!!

Tu e-mail ha sido una bendicion, ahora me toca hacer pruebas con la 
supercelda que me has dicho.

MUCHAS GRACIAS!

Jose C. Conesa wrote:

>Dear colleague,
>On 27 Apr 2005 at 16:25, Aritz Leonardo wrote:
>  
>
>>Hello all!
>>
>>I am calculating the phonon dispersion curves of a monolayer of Li (hcp).
>>Crystal energies and electronic band structure of my calculation are in good agreement with 
>>literature but, when I calculate phonon dispersion curves something strange happens. 
>>
>>I first obtain ph frequencies in symmetry points ( gamma, K and M) and all of them seem to be 
>>alright except for the first branches at K and M which are negative. 
>>....
>>I don't understand at all what can be going on. 
>>Thanks a lot!
>>
>>    
>>
>As is well known, a negative frequency at gamma (assuming that the 
>forces at this geometry are zero) means that there is a normal 
>displacement that leads to energy decrease, i.e. the system is unstable 
>against a decrease of symmetry.
>So then what can be the meaning of a negative frequency at a non-
>gamma k point? If you define a supercell (e.g. with double value of a, b 
>and/or c), the inverse space folds and that k point may become 
>gamma. Then: a negative frequency means that with the multiplied cell 
>a breaking of symmetry which is not possible with the original cell 
>decrases the energy. In other words: the system is unstable against a 
>distortion which leads to a periodicity superstructure. You should look 
>for a cell doubling (or tripling...) which brings your negative frequency 
>into the gamma point, identify the corresponding normal mode, distort 
>the structure along that mode and relax it. In some cases this must be 
>repeated. Ultimately all negative frequencies disappear and you find a 
>system with a different (i.e. multiplied) periodicity and larger primitive 
>unit cell. In a surface (your system) this is called a reconstruction (a 
>very typical thing).
> Whether this effect is truly physical or an artifact due to bad 
>pseudopotential, etc. is a different question.
>Hope this helps,
>Jose C. Conesa
>Instituto de Catalisis y Petroleoquimica, CSIC
>Campus de Cantoblanco
>28049 Madrid  -  Spain
>Phone Nr. 34-91-5854766
>Fax Nr. 34-91-5854760
>
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>  
>

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From sbraccia at sissa.it  Wed Apr 27 20:34:14 2005
From: sbraccia at sissa.it (sbraccia carlo)
Date: Wed, 27 Apr 2005 20:34:14 +0200
Subject: [Pw_forum] Time_max variable in phonon calculation
In-Reply-To: <F0712C28C5E30740A5F81252A97E6F327DA339@isis.phys.ksu.edu>
References: <F0712C28C5E30740A5F81252A97E6F327DA339@isis.phys.ksu.edu>
Message-ID: <426FDB26.6090001@sissa.it>

Dear Marisol,

what I wrote in the previous mail is valid also for the phonon code:

the routine that stops the phonon code when the time limit is reached 
should also print the statistics on timing.

Anyway when the code stops with the message :

"Stopping for time limit     85048.    85000."

you can be confident that your restart file is not corrupted.

carlo

Alcantara Ortigoza, Marisol wrote:
> Dear Carlo, 
> 
> Thanks for replying.
> 
> I think I did not explain well the calculation which I'm having trouble
> with. I have no problem with SCF calculation or band structure
> calculations (also named 'phonon' in the code). The problem comes with
> phonon frequency calculations for which one uses the binary ph.x.
> 
> I think it does not displays the statistics on timing before completing
> the number of irreducible representations it is supposed to perform in a
> sigle run. 
> 
> The time_max variable only stops the calculation showing the message
> which says that the calculation is stopping because the maximum number
> of seconds allowed have passed, but it does not show the time statistics
> or anything else. It simply stops. I do not know whether or not once I
> see the message "Stopping for time limit     85048.    85000." I can be
> sure it will restart OK. 


From virginie.quequet at polytechnique.fr  Thu Apr 28 15:40:57 2005
From: virginie.quequet at polytechnique.fr (Virginie Quequet)
Date: 28 Apr 2005 15:40:57 +0200
Subject: [Pw_forum] davidson without overlap
In-Reply-To: <20050421053747.19386.41850.Mailman@democritos.sissa.it>
References: <20050421053747.19386.41850.Mailman@democritos.sissa.it>
Message-ID: <1114695657.1052.11.camel@gurosai.polytechnique.fr>

Dear PWSCF users,

In previous version of PWSCF (1.2.0), it was possible to choose 
diagonalization = david_nooverlap. I wonder why it is no longer possible, 
do this method cause particular problem?

Best wishes

Virginie Quequet



From emenendez at macul.ciencias.uchile.cl  Fri Apr 29 15:27:06 2005
From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P)
Date: Fri, 29 Apr 2005 09:27:06 -0400 (CLT)
Subject: [Pw_forum] Bi pseudopotential
Message-ID: <Pine.LNX.4.58.0504290926140.13666@macul.ciencias.uchile.cl>

Hello,
Does anybody have a pseudopotential for bismuth?
Thanks
Eduardo


From prendergast2 at llnl.gov  Fri Apr 29 19:27:47 2005
From: prendergast2 at llnl.gov (David Prendergast)
Date: Fri, 29 Apr 2005 10:27:47 -0700
Subject: [Pw_forum] inconsistent file_version in save files since v-2.0.2
Message-ID: <42726E93.8050100@llnl.gov>

Is it possible to update the header for sections in the .save file so 
that it is consistent with the current version of the code.

I'm speaking of the variable 'file_version' written at the start of each 
section in the wave function using:

write(iuni) twrite, file_version, section_name

This is set in the file Modules/io_base.f90

It has remained frozen with the value 202 (I'm guessing since this 
version of the code).

Since there have been some changes in the data dumped in various 
sections - in particular section_name='pseudo' - it would be easier to 
know this in advance by checking the file_version.

Also, to prevent the code from reading older save files with different 
data structures, the existing consistency checks for 'file_version' 
would then have more meaning.


-- 
OoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOo
   David Prendergast
   Quantum Simulations Group                 phone: (925) 423-2202
   Lawrence Livermore National Laboratory    fax:   (925) 422-6594
   P.O. Box 808, L-415, Livermore, CA 94551  email: prendergast2 at llnl.gov
OoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOoOo



From verissim at df.ufscar.br  Sat Apr 30 18:56:28 2005
From: verissim at df.ufscar.br (Marcos Verissimo Alves)
Date: Sat, 30 Apr 2005 13:56:28 -0300
Subject: [Pw_forum] Structural relaxation
In-Reply-To: <Pine.LNX.4.58.0504290926140.13666@macul.ciencias.uchile.cl>
References: <Pine.LNX.4.58.0504290926140.13666@macul.ciencias.uchile.cl>
Message-ID: <20050430164558.M57852@df.ufscar.br>

Hi all,

It's been a while since I last used PWSCF, and I am about to restart using it
now. I have a really basic question (PWSCF 101 :) ): I want to perform a full
structural optimization using PWSCF, that is, I would like to find the
lowest-energy atomic coordinates and cell lattice vectors, perhaps through a
CG or any other suitable relaxation method. I seem to remember that this
option existed in the 1.x versions of PWSCF, but in the newer versions I can't
find the appropriate variables to set this option. Can anyone help me with that?

Thanks,

Marcos

----
Dr. Marcos Verissimo Alves
Departamento de F?sica
Universidade Federal de S?o Carlos
S?o Carlos, SP - Brasil
http://joselitosn.df.ufscar.br/~dm/equipe/verissim.htm
***********************************
Dr. Marcos Verissimo Alves
Physics Department
Universidade Federal de Sao Carlos
Sao Carlos, SP - Brazil
http://joselitosn.df.ufscar.br/~dm/equipe/verissim-en.htm



From eyvaz_isaev at yahoo.com  Sat Apr 30 20:43:08 2005
From: eyvaz_isaev at yahoo.com (Eyvaz Isaev)
Date: Sat, 30 Apr 2005 11:43:08 -0700 (PDT)
Subject: [Pw_forum] Structural relaxation
In-Reply-To: 6667
Message-ID: <20050430184308.58813.qmail@web60318.mail.yahoo.com>

Dear Marcos,

You can do it without any doubts. You can specify
"vc-relax" or "vc-md" type of calculations.
Then you should add &CELL  section in order to
describe job-specific parameters which are described
in &CELL section of INPUT_PW in /Doc directory of
Espresso_2.1.3. Other (required) parameters are in
&IONS section. Do not forget other basic sections
(&CONTROL, &SYSTEM, &ELECTRONS, &ATOMIC_SPECIES,
&ATOMIC_POSITIONS, and &K_POINTS) 

Hope it helps.
Bests,
Eyvaz.

 

--- Marcos Verissimo Alves <verissim at df.ufscar.br>
wrote:
> Hi all,
> 
> It's been a while since I last used PWSCF, and I am
> about to restart using it
> now. I have a really basic question (PWSCF 101 :) ):
> I want to perform a full
> structural optimization using PWSCF, that is, I
> would like to find the
> lowest-energy atomic coordinates and cell lattice
> vectors, perhaps through a
> CG or any other suitable relaxation method. I seem
> to remember that this
> option existed in the 1.x versions of PWSCF, but in
> the newer versions I can't
> find the appropriate variables to set this option.
> Can anyone help me with that?
> 
> Thanks,
> 
> Marcos
> 
> ----
> Dr. Marcos Verissimo Alves
> Departamento de F&#1052;sica
> Universidade Federal de S&#1062;o Carlos
> S&#1062;o Carlos, SP - Brasil
>
http://joselitosn.df.ufscar.br/~dm/equipe/verissim.htm
> ***********************************
> Dr. Marcos Verissimo Alves
> Physics Department
> Universidade Federal de Sao Carlos
> Sao Carlos, SP - Brazil
>
http://joselitosn.df.ufscar.br/~dm/equipe/verissim-en.htm
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 

__________________________________________________
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From verissim at df.ufscar.br  Sat Apr 30 22:06:25 2005
From: verissim at df.ufscar.br (Marcos Verissimo Alves)
Date: Sat, 30 Apr 2005 17:06:25 -0300
Subject: [Pw_forum] Structural relaxation
In-Reply-To: <20050430184308.58813.qmail@web60318.mail.yahoo.com>
References: 6667 <20050430184308.58813.qmail@web60318.mail.yahoo.com>
Message-ID: <20050430200252.M17347@df.ufscar.br>

Hi Eyvaz,

Thanks for the answer. What sort of algorithm is used for the vc-relax? is it
some sort of md algorithm?

Cheers,

Marcos

On Sat, 30 Apr 2005 11:43:08 -0700 (PDT), Eyvaz Isaev wrote
> Dear Marcos,
> 
> You can do it without any doubts. You can specify
> "vc-relax" or "vc-md" type of calculations.
> Then you should add &CELL  section in order to
> describe job-specific parameters which are described
> in &CELL section of INPUT_PW in /Doc directory of
> Espresso_2.1.3. Other (required) parameters are in
> &IONS section. Do not forget other basic sections
> (&CONTROL, &SYSTEM, &ELECTRONS, &ATOMIC_SPECIES,
> &ATOMIC_POSITIONS, and &K_POINTS)
> 
> Hope it helps.
> Bests,
> Eyvaz.
> 
> --- Marcos Verissimo Alves <verissim at df.ufscar.br>
> wrote:
> > Hi all,
> > 
> > It's been a while since I last used PWSCF, and I am
> > about to restart using it
> > now. I have a really basic question (PWSCF 101 :) ):
> > I want to perform a full
> > structural optimization using PWSCF, that is, I
> > would like to find the
> > lowest-energy atomic coordinates and cell lattice
> > vectors, perhaps through a
> > CG or any other suitable relaxation method. I seem
> > to remember that this
> > option existed in the 1.x versions of PWSCF, but in
> > the newer versions I can't
> > find the appropriate variables to set this option.
> > Can anyone help me with that?
> > 
> > Thanks,
> > 
> > Marcos
> > 
> > ----
> > Dr. Marcos Verissimo Alves
> > Departamento de F&#1052;sica
> > Universidade Federal de S&#1062;o Carlos
> > S&#1062;o Carlos, SP - Brasil
> >
> http://joselitosn.df.ufscar.br/~dm/equipe/verissim.htm
> > ***********************************
> > Dr. Marcos Verissimo Alves
> > Physics Department
> > Universidade Federal de Sao Carlos
> > Sao Carlos, SP - Brazil
> >
> http://joselitosn.df.ufscar.br/~dm/equipe/verissim-en.htm
> > 
> > _______________________________________________
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----
Dr. Marcos Verissimo Alves
Departamento de F?sica
Universidade Federal de S?o Carlos
S?o Carlos, SP - Brasil
http://joselitosn.df.ufscar.br/~dm/equipe/verissim.htm
***********************************
Dr. Marcos Verissimo Alves
Physics Department
Universidade Federal de Sao Carlos
Sao Carlos, SP - Brazil
http://joselitosn.df.ufscar.br/~dm/equipe/verissim-en.htm