From giacsport at libero.it  Fri Jun  1 01:08:40 2012
From: giacsport at libero.it (giacsport at libero.it)
Date: Fri, 1 Jun 2012 01:08:40 +0200 (CEST)
Subject: [Pw_forum] R: Re:  R: Re:  NOSYM tag + atomization energy
Message-ID: <3317571.4289271338505720753.JavaMail.defaultUser@defaultHost>

Dear Paolo,
                   thanks for the prompt reply.
I tried adding

starting_magnetization(1)=1

without anyway finding improvements for the final atomization energy.
I will investigate.

My best,
Giacomo

>----Messaggio originale----
>Da: giannozz at democritos.it
>Data: 31/05/2012 16.09
>A: "giacsport at libero.it"<giacsport at libero.it>, "PWSCF Forum"<pw_forum at pwscf.
org>
>Ogg: Re: [Pw_forum] R: Re:  NOSYM tag + atomization energy
>
>The atom should be spin-polarized. You should either set the
>occupancies or break the symmetry with starting_magnetization
>
>P.
>-- 
>Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
>



From xjamesmao at gmail.com  Fri Jun  1 05:03:46 2012
From: xjamesmao at gmail.com (James Mao)
Date: Thu, 31 May 2012 23:03:46 -0400
Subject: [Pw_forum] Convert fhi pseudo potential to upf
Message-ID: <00a601cd3fa3$29ffedf0$7dffc9d0$@com>

Hi all, I am new to qe and struggling for finding the suitable pp for phonon
calculations. Any help will be greatly appreciated.

 

Basically I want to calculate both IR and Raman spectra for a crystal (no
metal atom). However, it seems this type of calculations is not supported
for most pp from qe's website. So I am trying to convert some pp from
abinit. I used the "fhi2upf.x" from qe, For example, "fhi2upf.x
06-C.LDA.fhi". However, during the converting I was asked to input the lable
and occupancy for the wavefunctions which are not listed in fhi file. Can
anyone give me some hint how to identify these information from a fhi pp?
For example for 06-C.LDA.fhi pp, the l max is 3. Inside there are 4
wavefunctions which I think supposed to be l=0,1,2,and 3. But for l=3, it
will be a "f" orbital. 4f orbital for C atom? I don't think my guess is
correct. 

 

And after I generate the pp, what kind of simple calculation is the best way
to test the pp to make sure it is correct? 

 

Again, thanks for any help.

 

Best,

James

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From giacsport at libero.it  Fri Jun  1 10:00:59 2012
From: giacsport at libero.it (giacsport at libero.it)
Date: Fri, 1 Jun 2012 10:00:59 +0200 (CEST)
Subject: [Pw_forum] R: Re:  R: Re:  NOSYM tag + atomization energy
Message-ID: <19891207.4397701338537659694.JavaMail.defaultUser@defaultHost>

Hi Paolo,
           I fixed the problem... I was using a wrong value for the 
magnetization.... 
Sic transit gloria mundi... :-(

Thanks and have a nice we,
G





-------
Giacomo GIORGI

Assistant Professor
Research Center for Advanced Science and Technology (RCAST),
The University of Tokyo
4-6-1, Komaba, Meguro-ku, Tokyo 153-8904, Japan
tel./fax: +81 3 5452 5448







>----Messaggio originale----
>Da: giannozz at democritos.it
>Data: 31/05/2012 16.09
>A: "giacsport at libero.it"<giacsport at libero.it>, "PWSCF Forum"<pw_forum at pwscf.
org>
>Ogg: Re: [Pw_forum] R: Re:  NOSYM tag + atomization energy
>
>The atom should be spin-polarized. You should either set the
>occupancies or break the symmetry with starting_magnetization
>
>P.
>-- 
>Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
>



From baroni at sissa.it  Fri Jun  1 10:05:22 2012
From: baroni at sissa.it (Stefano Baroni)
Date: Fri, 1 Jun 2012 10:05:22 +0200
Subject: [Pw_forum] Convert fhi pseudo potential to upf
In-Reply-To: <00a601cd3fa3$29ffedf0$7dffc9d0$@com>
References: <00a601cd3fa3$29ffedf0$7dffc9d0$@com>
Message-ID: <5E1AC611-EC46-4B91-82FA-114362DA07AD@sissa.it>

Dear James: I cannot answer your question, I am afraid, but you can probably answer mine: why do you need abinit PP's for Carbon, which is one of the most studied elements with QE (as well with any other electronic-structure code)? You may want also to take a glance at Andrea Dal Corso's "pslibrary" (http://qe-forge.org/projects/pslibrary) that, I wish, will sooner or later be published in the QE web site. SB

On Jun 1, 2012, at 5:03 AM, James Mao wrote:

> Hi all, I am new to qe and struggling for finding the suitable pp for phonon calculations. Any help will be greatly appreciated.
>  
> Basically I want to calculate both IR and Raman spectra for a crystal (no metal atom). However, it seems this type of calculations is not supported for most pp from qe's website. So I am trying to convert some pp from abinit. I used the "fhi2upf.x" from qe, For example, "fhi2upf.x 06-C.LDA.fhi". However, during the converting I was asked to input the lable and occupancy for the wavefunctions which are not listed in fhi file. Can anyone give me some hint how to identify these information from a fhi pp? For example for 06-C.LDA.fhi pp, the l max is 3. Inside there are 4 wavefunctions which I think supposed to be l=0,1,2,and 3. But for l=3, it will be a "f" orbital. 4f orbital for C atom? I don't think my guess is correct.
>  
> And after I generate the pp, what kind of simple calculation is the best way to test the pp to make sure it is correct?
>  
> Again, thanks for any help.
>  
> Best,
> James
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

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

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

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From giannozz at democritos.it  Fri Jun  1 11:57:29 2012
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Fri, 01 Jun 2012 11:57:29 +0200
Subject: [Pw_forum] Convert fhi pseudo potential to upf
In-Reply-To: <00a601cd3fa3$29ffedf0$7dffc9d0$@com>
References: <00a601cd3fa3$29ffedf0$7dffc9d0$@com>
Message-ID: <1338544649.28651.17.camel@fe12lx.fisica.uniud.it>

On Thu, 2012-05-31 at 23:03 -0400, James Mao wrote:

> for 06-C.LDA.fhi pp, the l max is 3. Inside there are
> 4 wavefunctions which I think supposed to be l=0,1,2,and 3. 
> But for l=3, it will be a "f" orbital. 4f orbital for C atom? 
> I don't think my guess is correct. 

I think it is 

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



From julianacmsilva at yahoo.com.br  Fri Jun  1 18:14:15 2012
From: julianacmsilva at yahoo.com.br (Juliana Silva)
Date: Fri, 1 Jun 2012 09:14:15 -0700 (PDT)
Subject: [Pw_forum] no convergence on an image in neb calculation
In-Reply-To: <mailman.1.1338538158.19824.pw_forum@pwscf.org>
References: <mailman.1.1338538158.19824.pw_forum@pwscf.org>
Message-ID: <1338567255.75237.YahooMailNeo@web160306.mail.bf1.yahoo.com>

Dear all,

I'm trying to perform a NEB calculation following the tips in the user guide, but I don't get scf convergence in the 3rd image so it stops. Is there any trick I can do to get convergence? My input is attached.?

Thanks!
Juliana
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From arvifis at gmail.com  Fri Jun  1 19:21:31 2012
From: arvifis at gmail.com (Arles V. Gil Rebaza)
Date: Fri, 1 Jun 2012 14:21:31 -0300
Subject: [Pw_forum] no convergence on an image in neb calculation
In-Reply-To: <1338567255.75237.YahooMailNeo@web160306.mail.bf1.yahoo.com>
References: <mailman.1.1338538158.19824.pw_forum@pwscf.org>
	<1338567255.75237.YahooMailNeo@web160306.mail.bf1.yahoo.com>
Message-ID: <CABEdBFMKTYPAqd7wyr4MA0b7BpcyaLR5WDRCFYnTVscsrb8a2A@mail.gmail.com>

Dear Juliana.

If you have 6 kinds of atoms, you should have a
?starting_magnetization? key for each atom.
Beside, you should consider increase the ?starting_magnetization?
(maybe to 1.0) of the Fe atoms
in order to breaks the symmetry and setting to 0 for the non-magnetic
ones (C, O, H).
Are you sure that ?ecutwfc=30? is enough to describe oxygen atoms.

Best.

Arles V. Gil Rebaza.
IFLP - La Plata
Argentina



2012/6/1 Juliana Silva <julianacmsilva at yahoo.com.br>

> Dear all,
>
> I'm trying to perform a NEB calculation following the tips in the user
> guide, but I don't get scf convergence in the 3rd image so it stops. Is
> there any trick I can do to get convergence? My input is attached.
>
> Thanks!
> Juliana
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
###--------->   Arles V.   <---------###
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From zhaohscas at yahoo.com.cn  Sat Jun  2 16:24:40 2012
From: zhaohscas at yahoo.com.cn (Hongsheng Zhao)
Date: Sat, 02 Jun 2012 22:24:40 +0800
Subject: [Pw_forum] =?iso-8859-1?q?Finite_Temperature_Schr=F6dinger_Equati?=
	=?iso-8859-1?q?on=2E?=
Message-ID: <4FCA2228.5060604@yahoo.com.cn>

Hi all,

I've learned that the "Finite Temperature Schr?dinger Equation" from here:

http://arxiv.org/abs/1005.2751

Basically, I've two issues on the above paper:

1- Does someone has any hints on how to realize it in pwscf?

2- Besides this method, are there other methods for taking the 
temperature into effect within Schr?dinger Equation?  Which is the most 
feasible schedule till now?

Regards
-- 
Hongsheng Zhao <zhaohscas at yahoo.com.cn>
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China

From flux_ray12 at 163.com  Sat Jun  2 18:25:23 2012
From: flux_ray12 at 163.com (GAO Zhe)
Date: Sun, 3 Jun 2012 00:25:23 +0800 (CST)
Subject: [Pw_forum]
	=?utf-8?q?Finite_Temperature_Schr=C3=B6dinger_Equation?=
	=?utf-8?q?=2E?=
In-Reply-To: <4FCA2228.5060604@yahoo.com.cn>
References: <4FCA2228.5060604@yahoo.com.cn>
Message-ID: <6897c440.18bd8.137ae03f513.Coremail.flux_ray12@163.com>

I haven't found any efficiency and powerful method to solve Schrodinger Equ with temperature effect. But the paper you mentioned, was published in "International Journal of Theoretical Physics", which is an open access journal with IF=0.67. I briefly read that paper, but I do not think one can directly use such a method into practicing and I am also afraid there r some problems in the equations.
If you really wanna obtain some properties (ex. band info) from DFT, the semi-emperical AHC method or DFPT method may give you some help.


--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
 



? 2012-06-02 22:24:40?"Hongsheng Zhao" <zhaohscas at yahoo.com.cn> ???
>Hi all,
>
>I've learned that the "Finite Temperature Schr?dinger Equation" from here:
>
>http://arxiv.org/abs/1005.2751
>
>Basically, I've two issues on the above paper:
>
>1- Does someone has any hints on how to realize it in pwscf?
>
>2- Besides this method, are there other methods for taking the 
>temperature into effect within Schr?dinger Equation?  Which is the most 
>feasible schedule till now?
>
>Regards
>-- 
>Hongsheng Zhao <zhaohscas at yahoo.com.cn>
>School of Physics and Electrical Information Science,
>Ningxia University, Yinchuan 750021, China
>_______________________________________________
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
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From xiaodong.li_1986 at hotmail.com  Sat Jun  2 22:26:23 2012
From: xiaodong.li_1986 at hotmail.com (=?gb2312?B?wO7P/rar?=)
Date: Sun, 3 Jun 2012 04:26:23 +0800
Subject: [Pw_forum] about the electron-phonon coefficients
Message-ID: <BLU152-W53C9FE7094B1CD27627D37A0090@phx.gbl>


Dear all,

Greetings!

I have a simple question. In the appendix of the user guide (http://www.quantum-espresso.org/wp-content/uploads/Doc/ph_user_guide/node12.html),
the electron-phonon coefficient has a factor (1/M)^0.5. This is calculated in the ph.x program.  
Is the M the total mass of the unit cell, or reduced mass, or averaged mass?

Thanks very much.

regards,
Xiaodong Li
North Carolina State University, NC, US
 		 	   		  
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From pchen at ion.chem.utk.edu  Sun Jun  3 04:44:38 2012
From: pchen at ion.chem.utk.edu (Peng Chen)
Date: Sat, 2 Jun 2012 22:44:38 -0400
Subject: [Pw_forum] How to get the most reliable dos/pdos results
Message-ID: <CAP_5U0dj3ZJV1vxYnMck8JNZB9nLFR7ArnV_EjoFmzRrFhS=tg@mail.gmail.com>

Dear QE users,

I tried several dos/pdos calculations with different parameters listed in
the table below. The  results are a little different.
I am not sure which result is more reliable when the experimental results
are not available.

                                 scf
                         nscf
1. dos/pdos      smearing (mv,degauss=0.01)                  tetrahedra
2. dos/pdos      smearing (mv,degauss=0.01)              smearing
(mv,degauss=0.01)
3.  dos               tetrahedra
       tetrahedra
     pdos             smearing (mv,degauss=0.01)              smearing
(mv,degauss=0.01)



-- 
  Best Regards.
        Peng
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From baroni at sissa.it  Sun Jun  3 08:40:19 2012
From: baroni at sissa.it (Stefano Baroni)
Date: Sun, 3 Jun 2012 08:40:19 +0200
Subject: [Pw_forum] How to get the most reliable dos/pdos results
In-Reply-To: <CAP_5U0dj3ZJV1vxYnMck8JNZB9nLFR7ArnV_EjoFmzRrFhS=tg@mail.gmail.com>
References: <CAP_5U0dj3ZJV1vxYnMck8JNZB9nLFR7ArnV_EjoFmzRrFhS=tg@mail.gmail.com>
Message-ID: <D350754F-C8AC-4307-A27C-693004D91952@sissa.it>

Dear Peng,

I do not know nor anybody here (nor elsewhere) could. Suppose somebody does and tells you "3". What use would you do of that info? Would you use "3" and justify your choice by the advice of Mr. XXX as read on mailing list YYY?

The correct way to proceed is: 1) form an idea of the level of accuracy you need; 2) perform a convergence test until your target accuracy is met; 3) stop there and don't ask for more accuracy than you actually need, unless you want to test a specific algorithm/code and your level of understanding of it.

Good luck!
SB

On Jun 3, 2012, at 4:44 AM, Peng Chen wrote:

> Dear QE users,
> 
> I tried several dos/pdos calculations with different parameters listed in the table below. The  results are a little different. 
> I am not sure which result is more reliable when the experimental results are not available.
> 
>                                  scf                                                                nscf
> 1. dos/pdos      smearing (mv,degauss=0.01)                  tetrahedra
> 2. dos/pdos      smearing (mv,degauss=0.01)              smearing (mv,degauss=0.01)
> 3.  dos               tetrahedra                                                  tetrahedra  
>      pdos             smearing (mv,degauss=0.01)              smearing (mv,degauss=0.01)
>   
> 
> 
> -- 
>   Best Regards.
>         Peng  
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

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

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

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From nicvok at freenet.de  Sun Jun  3 10:36:04 2012
From: nicvok at freenet.de (Nicki Frank Hinsche)
Date: Sun, 3 Jun 2012 10:36:04 +0200
Subject: [Pw_forum] Finite Temperature Schr?dinger Equation.
Message-ID: <EBD1CE92-BE2A-42C3-9072-71D3B51E1F29@freenet.de>

Dear Hongsheng Zhao,

I don't think that the quoted paper is reliable. Inclusion of  
temperature effects into DFT is still
a present issue and undergoes heavy research. However, some really  
good publications are:

- N. D. Mermin, Phys. Rev. 137, A1441 (1965)
- Helmut Eschrig, Phys. Rev. B 82, 205120 (2010), (see also Physics  
Viewpoint http://physics.aps.org/articles/v3/99)
- Pittalis et al., Phys. Rev. Lett. 107, 163001 (2011)

A possible workaround would be the usage of ab-initio molecular  
dynamics or the the explicit
inclusion of phonons/electron-phonon-coupling and Boltzmann transport.

bests NFH

-------------------------------------------------------------
Nicki Frank Hinsche, Dipl. Phys.
Institute of physics - Theoretical physics,
Martin-Luther-University Halle-Wittenberg,
Von-Seckendorff-Platz 1, Room 0.20
D-06120 Halle/Saale, Germany
Tel.: ++49 345 5525434
nicki.hinsche at physik.uni-halle.de
-------------------------------------------------------------
Fellow of the International Max Planck Re-
search School-MPI for Microstructure Physics
-------------------------------------------------------------

> Hi all,
>
> I've learned that the "Finite Temperature Schr?dinger Equation" from  
> here:
>
> http://arxiv.org/abs/1005.2751
>
> Basically, I've two issues on the above paper:
>
> 1- Does someone has any hints on how to realize it in pwscf?
>
> 2- Besides this method, are there other methods for taking the
> temperature into effect within Schr?dinger Equation?  Which is the  
> most
> feasible schedule till now?
>
> Regards
> -- 
> Hongsheng Zhao <zhaohscas at yahoo.com.cn>
> School of Physics and Electrical Information Science,
> Ningxia University, Yinchuan 750021, China
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From pchen at ion.chem.utk.edu  Sun Jun  3 16:37:27 2012
From: pchen at ion.chem.utk.edu (Peng Chen)
Date: Sun, 3 Jun 2012 10:37:27 -0400
Subject: [Pw_forum] How to get the most reliable dos/pdos results
In-Reply-To: <D350754F-C8AC-4307-A27C-693004D91952@sissa.it>
References: <CAP_5U0dj3ZJV1vxYnMck8JNZB9nLFR7ArnV_EjoFmzRrFhS=tg@mail.gmail.com>
	<D350754F-C8AC-4307-A27C-693004D91952@sissa.it>
Message-ID: <CAP_5U0cbZs-t8miJ4=ydtZ8XWL1=vmGub_+4oxfovRH197Ds0g@mail.gmail.com>

Dear Stefnao,

Thanks for your reply. Energy convergence (to 0.002 Ry) tests with a series
of ecutwfc, erho, degauss, kpoints parameters have been done (I am not sure
if there are other convergence tests for DOS). The experimental result will
be available later, I just want to make sure I am not doing something wrong
with choosing parameters. Someone told me to compare with all-electron
 calculation results. I actually did it with Exciting code, but it was
running for two weeks and  a power outage occurred...

On Sun, Jun 3, 2012 at 2:40 AM, Stefano Baroni <baroni at sissa.it> wrote:

> Dear Peng,
>
> I do not know nor anybody here (nor elsewhere) could. Suppose somebody
> does and tells you "3". What use would you do of that info? Would you use
> "3" and justify your choice by the advice of Mr. XXX as read on mailing
> list YYY?
>
> The correct way to proceed is: 1) form an idea of the level of accuracy
> you need; 2) perform a convergence test until your target accuracy is met;
> 3) stop there and don't ask for more accuracy than you actually need,
> unless you want to test a specific algorithm/code and your level of
> understanding of it.
>
> Good luck!
> SB
>
> On Jun 3, 2012, at 4:44 AM, Peng Chen wrote:
>
> Dear QE users,
>
> I tried several dos/pdos calculations with different parameters listed in
> the table below. The  results are a little different.
> I am not sure which result is more reliable when the experimental results
> are not available.
>
>                                  scf
>                          nscf
> 1. dos/pdos      smearing (mv,degauss=0.01)                  tetrahedra
> 2. dos/pdos      smearing (mv,degauss=0.01)              smearing
> (mv,degauss=0.01)
> 3.  dos               tetrahedra
>        tetrahedra
>      pdos             smearing (mv,degauss=0.01)              smearing
> (mv,degauss=0.01)
>
>
>
> --
>   Best Regards.
>         Peng
>  _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
> stefanobaroni (skype)
>
> La morale est une logique de l'action comme la logique est une morale de
> la pens?e - Jean Piaget
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
  Best Regards.
        Peng
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From degironc at sissa.it  Sun Jun  3 16:50:42 2012
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Sun, 03 Jun 2012 16:50:42 +0200
Subject: [Pw_forum] How to get the most reliable dos/pdos results
In-Reply-To: <CAP_5U0cbZs-t8miJ4=ydtZ8XWL1=vmGub_+4oxfovRH197Ds0g@mail.gmail.com>
References: <CAP_5U0dj3ZJV1vxYnMck8JNZB9nLFR7ArnV_EjoFmzRrFhS=tg@mail.gmail.com>
	<D350754F-C8AC-4307-A27C-693004D91952@sissa.it>
	<CAP_5U0cbZs-t8miJ4=ydtZ8XWL1=vmGub_+4oxfovRH197Ds0g@mail.gmail.com>
Message-ID: <4FCB79C2.4070700@sissa.it>

what information do you want to obtain ?
is the result you get stable (in the sense that does not change 
significantly) if you increase the number of k-points or vary degauss a 
bit ?
pdos are a (quite) arbitrary way of decomposing dos in atomic and 
angular contributions. don't overestimate their information content. 
don't believe in exact numbers, but try to get a feeling of the trends..
believe in the results to the extent they do not depend seriously on the 
details of the calculations.

hope this helps

stefano

donsity of state, projected densi
On 06/03/2012 04:37 PM, Peng Chen wrote:
> Dear Stefnao,
>
> Thanks for your reply. Energy convergence (to 0.002 Ry) tests with a series
> of ecutwfc, erho, degauss, kpoints parameters have been done (I am not sure
> if there are other convergence tests for DOS). The experimental result will
> be available later, I just want to make sure I am not doing something wrong
> with choosing parameters. Someone told me to compare with all-electron
>   calculation results. I actually did it with Exciting code, but it was
> running for two weeks and  a power outage occurred...
>
> On Sun, Jun 3, 2012 at 2:40 AM, Stefano Baroni<baroni at sissa.it>  wrote:
>
>> Dear Peng,
>>
>> I do not know nor anybody here (nor elsewhere) could. Suppose somebody
>> does and tells you "3". What use would you do of that info? Would you use
>> "3" and justify your choice by the advice of Mr. XXX as read on mailing
>> list YYY?
>>
>> The correct way to proceed is: 1) form an idea of the level of accuracy
>> you need; 2) perform a convergence test until your target accuracy is met;
>> 3) stop there and don't ask for more accuracy than you actually need,
>> unless you want to test a specific algorithm/code and your level of
>> understanding of it.
>>
>> Good luck!
>> SB
>>
>> On Jun 3, 2012, at 4:44 AM, Peng Chen wrote:
>>
>> Dear QE users,
>>
>> I tried several dos/pdos calculations with different parameters listed in
>> the table below. The  results are a little different.
>> I am not sure which result is more reliable when the experimental results
>> are not available.
>>
>>                                   scf
>>                           nscf
>> 1. dos/pdos      smearing (mv,degauss=0.01)                  tetrahedra
>> 2. dos/pdos      smearing (mv,degauss=0.01)              smearing
>> (mv,degauss=0.01)
>> 3.  dos               tetrahedra
>>         tetrahedra
>>       pdos             smearing (mv,degauss=0.01)              smearing
>> (mv,degauss=0.01)
>>
>>
>>
>> --
>>    Best Regards.
>>          Peng
>>   _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>> ---
>> Stefano Baroni - SISSA&   DEMOCRITOS National Simulation Center - Trieste
>> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
>> stefanobaroni (skype)
>>
>> La morale est une logique de l'action comme la logique est une morale de
>> la pens?e - Jean Piaget
>>
>>
>> _______________________________________________
>> 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

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From iyad.ne at gmail.com  Sun Jun  3 17:56:49 2012
From: iyad.ne at gmail.com (Iyad AL-QASIR)
Date: Sun, 3 Jun 2012 11:56:49 -0400
Subject: [Pw_forum] How to get the most reliable dos/pdos results
In-Reply-To: <D350754F-C8AC-4307-A27C-693004D91952@sissa.it>
References: <CAP_5U0dj3ZJV1vxYnMck8JNZB9nLFR7ArnV_EjoFmzRrFhS=tg@mail.gmail.com>
	<D350754F-C8AC-4307-A27C-693004D91952@sissa.it>
Message-ID: <CAJMDj42fh7aq0qKbxWoi5vqx7NgtH4byeHGh5G6os0iV73u_hw@mail.gmail.com>

Hello All,
I like to thank Dr. Stafano for his advices, I think they are useful to all
of us.

Kindest Regards,
IYAD

On Sun, Jun 3, 2012 at 2:40 AM, Stefano Baroni <baroni at sissa.it> wrote:

> Dear Peng,
>
> I do not know nor anybody here (nor elsewhere) could. Suppose somebody
> does and tells you "3". What use would you do of that info? Would you use
> "3" and justify your choice by the advice of Mr. XXX as read on mailing
> list YYY?
>
> The correct way to proceed is: 1) form an idea of the level of accuracy
> you need; 2) perform a convergence test until your target accuracy is met;
> 3) stop there and don't ask for more accuracy than you actually need,
> unless you want to test a specific algorithm/code and your level of
> understanding of it.
>
> Good luck!
> SB
>
> On Jun 3, 2012, at 4:44 AM, Peng Chen wrote:
>
> Dear QE users,
>
> I tried several dos/pdos calculations with different parameters listed in
> the table below. The  results are a little different.
> I am not sure which result is more reliable when the experimental results
> are not available.
>
>                                  scf
>                          nscf
> 1. dos/pdos      smearing (mv,degauss=0.01)                  tetrahedra
> 2. dos/pdos      smearing (mv,degauss=0.01)              smearing
> (mv,degauss=0.01)
> 3.  dos               tetrahedra
>        tetrahedra
>      pdos             smearing (mv,degauss=0.01)              smearing
> (mv,degauss=0.01)
>
>
>
> --
>   Best Regards.
>         Peng
>  _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
> stefanobaroni (skype)
>
> La morale est une logique de l'action comme la logique est une morale de
> la pens?e - Jean Piaget
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
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From victor.bermudez at nrl.navy.mil  Sun Jun  3 21:42:03 2012
From: victor.bermudez at nrl.navy.mil (Vic Bermudez)
Date: Sun, 3 Jun 2012 15:42:03 -0400
Subject: [Pw_forum] Trying to Generate a Pseudo-Hydrogen Pseudopotential
Message-ID: <AKEFIBNCPJEJJMHNOPHIEEHFCJAA.victor.bermudez@nrl.navy.mil>

Hello,

	I've never tried to generate a pseudopotential before, so this is all very
new to me. I'm trying to construct a PW91 PP for a Z=5/4 pseudo hydrogen
atom. I've studied the tutorials that I've been able to find and also the
write-up on LD1 in the recently-released QE 5.0 package.  Here is the input
file that I'm using:

&Input
title='PW91 PP for Z=5/4 Pseudo-Hydrogen',
zed=1.25,
iswitch=3,
nld=3,
rlderiv=1.20,
eminld=-0.5,
emaxld=0.5,
deld=0.002,
rel=0,
dft='pw91',
verbosity='high',
config='1s1.25'
/

&Inputp
zval=1.25,
pseudotype=3,
file_pseudopw='H.pw91-rrkj-van-125.UPF',
lloc=-1,
rcloc=1.20,
nlcc=.false.,
author='VicBermudez'
/

1
1S  1  0  1.25  0.00 1.20  1.20

--------------------------------------------- and here is the error message
that results -----------------------------------------

%%%%%%%%%%%%%%%%
     from ld1_readin : error #         1
     wrong nuclear charge zed:   1.25
 %%%%%%%%%%%%%%%%

     stopping ...

If, in place of zed=1.25, I use atom='H', I get a message complaining about
a conflict between the input charge (1) and the computed charge (1.25).
	In spite of a previous forum exchange indicating that the
presently-available PZ PPs are adequate for pseudo-Hs in GGA calculations, I
would nevertheless like to generate one of my own as a learning experience.
Can someone please point me in the right direction ?

Thanks,
Vic Bermudez


Victor M. Bermudez
Code 6876
U.S. Naval Research Laboratory
4555 Overlook Ave., S.W.
Washington, DC 20375-5347

Phone: 202-767-6728
FAX: 202-767-1165
E-mail: victor.bermudez at nrl.navy.mil


From lorenzo.paulatto at impmc.upmc.fr  Sun Jun  3 23:36:40 2012
From: lorenzo.paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Sun, 3 Jun 2012 23:36:40 +0200
Subject: [Pw_forum] Trying to Generate a Pseudo-Hydrogen Pseudopotential
In-Reply-To: <AKEFIBNCPJEJJMHNOPHIEEHFCJAA.victor.bermudez@nrl.navy.mil>
References: <AKEFIBNCPJEJJMHNOPHIEEHFCJAA.victor.bermudez@nrl.navy.mil>
Message-ID: <CAG+GtJcb_5oMQKKyKQeJwigdy7_kmmv7Jy3aSfrzZZbXWBigOw@mail.gmail.com>

On Sun, Jun 3, 2012 at 9:42 PM, Vic Bermudez
<victor.bermudez at nrl.navy.mil>wrote:

>        I've never tried to generate a pseudopotential before, so this is
> all very
> new to me. I'm trying to construct a PW91 PP for a Z=5/4 pseudo hydrogen
> atom.



Dear Victor,
the ld1 code does not allow you to have a non-integer nuclear charge.
However the zed variable is indeed a real number, so maybe the
functionality is there but it has never been tested, or not tested for 20
years. If you know what are doing and how to test it, you can open file
atomic/src/ld1_reading.f90 and at line ~240 remove all the checks about zed
being integer and similar and recompile the code.


From giannozz at democritos.it  Mon Jun  4 11:14:36 2012
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 4 Jun 2012 11:14:36 +0200
Subject: [Pw_forum] no convergence on an image in neb calculation
In-Reply-To: <CABEdBFMKTYPAqd7wyr4MA0b7BpcyaLR5WDRCFYnTVscsrb8a2A@mail.gmail.com>
References: <mailman.1.1338538158.19824.pw_forum@pwscf.org>
	<1338567255.75237.YahooMailNeo@web160306.mail.bf1.yahoo.com>
	<CABEdBFMKTYPAqd7wyr4MA0b7BpcyaLR5WDRCFYnTVscsrb8a2A@mail.gmail.com>
Message-ID: <E03CECB6-F8F0-4620-BA8E-669048D9CCFC@democritos.it>


On Jun 1, 2012, at 19:21 , Arles V. Gil Rebaza wrote:

> If you have 6 kinds of atoms, you should have a  
> ?starting_magnetization?
> key for each atom.

I don't think this is needed: what you need is at least one  
starting_magnetization,
just to break the symmetry

> Beside, you should consider increase the  
> ?starting_magnetization?  (maybe to 1.0)
> of the Fe atoms

1.0 = all spins up: too much. It usually makes no harm, though, but  
no good either

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





From giannozz at democritos.it  Mon Jun  4 11:17:17 2012
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 4 Jun 2012 11:17:17 +0200
Subject: [Pw_forum] Trying to Generate a Pseudo-Hydrogen Pseudopotential
In-Reply-To: <CAG+GtJcb_5oMQKKyKQeJwigdy7_kmmv7Jy3aSfrzZZbXWBigOw@mail.gmail.com>
References: <AKEFIBNCPJEJJMHNOPHIEEHFCJAA.victor.bermudez@nrl.navy.mil>
	<CAG+GtJcb_5oMQKKyKQeJwigdy7_kmmv7Jy3aSfrzZZbXWBigOw@mail.gmail.com>
Message-ID: <CE98CD49-17AD-4EC9-A31B-F0F59245EF38@democritos.it>


On Jun 3, 2012, at 23:36 , Lorenzo Paulatto wrote:
>
> does not allow you to have a non-integer nuclear charge.
> However the zed variable is indeed a real number, so maybe
> the functionality is there but it has never been tested, or not
> tested for 20 years.

less than 5: I think I used it to generate some H PPs with
bogus charge (3/4, 2/3, ...) for usage as saturators (the
only usage you can think of)

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





From giuseppe.mattioli at ism.cnr.it  Mon Jun  4 11:36:33 2012
From: giuseppe.mattioli at ism.cnr.it (Giuseppe Mattioli)
Date: Mon, 4 Jun 2012 11:36:33 +0200
Subject: [Pw_forum] Trying to Generate a Pseudo-Hydrogen Pseudopotential
In-Reply-To: <CE98CD49-17AD-4EC9-A31B-F0F59245EF38@democritos.it>
References: <AKEFIBNCPJEJJMHNOPHIEEHFCJAA.victor.bermudez@nrl.navy.mil>
	<CAG+GtJcb_5oMQKKyKQeJwigdy7_kmmv7Jy3aSfrzZZbXWBigOw@mail.gmail.com>
	<CE98CD49-17AD-4EC9-A31B-F0F59245EF38@democritos.it>
Message-ID: <201206041136.34261.giuseppe.mattioli@ism.cnr.it>


Dear Victor
A suitable PW PP is already in the library...

H.pz-vbc_125.UPF


I've used the PBE version of this PP for years; you can safely mix it with US pseudopotentials to 
saturate a metallic bottom layer of GaN, GaAs, InAs...
HTH

Giuseppe


On Monday 04 June 2012 11:17:17 Paolo Giannozzi wrote:
> On Jun 3, 2012, at 23:36 , Lorenzo Paulatto wrote:
> > does not allow you to have a non-integer nuclear charge.
> > However the zed variable is indeed a real number, so maybe
> > the functionality is there but it has never been tested, or not
> > tested for 20 years.
> 
> less than 5: I think I used it to generate some H PPs with
> bogus charge (3/4, 2/3, ...) for usage as saturators (the
> only usage you can think of)
> 
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

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

   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00015 - Monterotondo Stazione (RM)          
   Tel + 39 06 90672836 - Fax +39 06 90672316    
   E-mail: <giuseppe.mattioli at ism.cnr.it>
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From victor.bermudez at nrl.navy.mil  Mon Jun  4 13:28:51 2012
From: victor.bermudez at nrl.navy.mil (Vic Bermudez)
Date: Mon, 4 Jun 2012 07:28:51 -0400
Subject: [Pw_forum] Trying to Generate a Pseudo-Hydrogen Pseudopotential
In-Reply-To: <201206041136.34261.giuseppe.mattioli@ism.cnr.it>
Message-ID: <AKEFIBNCPJEJJMHNOPHIEEHHCJAA.victor.bermudez@nrl.navy.mil>

Hello Giuseppe,

    Thank you for your reply. I was already aware of the pseudo-H PPs that
are available on the QE website. These were all generated with pure a
pure-LDA (Perdew-Zunger) functional, but you mention having used the PBE
versions of these PPs. Did you construct these yourself, or are they
available somewhere ? Or are you saying that it doesn't matter at all which
functional is used for the pseudo-H PPs ?

Thank you,
Vic Bermudez

Victor M. Bermudez
Code 6876
U.S. Naval Research Laboratory
4555 Overlook Ave., S.W.
Washington, DC 20375-5347

Phone: 202-767-6728
FAX: 202-767-1165
E-mail: victor.bermudez at nrl.navy.mil
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From giuseppe.mattioli at ism.cnr.it  Mon Jun  4 14:23:31 2012
From: giuseppe.mattioli at ism.cnr.it (Giuseppe Mattioli)
Date: Mon, 4 Jun 2012 14:23:31 +0200
Subject: [Pw_forum] Trying to Generate a Pseudo-Hydrogen Pseudopotential
In-Reply-To: <AKEFIBNCPJEJJMHNOPHIEEHHCJAA.victor.bermudez@nrl.navy.mil>
References: <AKEFIBNCPJEJJMHNOPHIEEHHCJAA.victor.bermudez@nrl.navy.mil>
Message-ID: <201206041423.31394.giuseppe.mattioli@ism.cnr.it>


Hi Vic

> Thank you for your reply. I was already aware of the pseudo-H PPs that
> are available on the QE website. These were all generated with pure a
> pure-LDA (Perdew-Zunger) 

Sorry, I've been mistaking the labels... But Yes, it may not be the cleanest thing in the world, but 
I did it that way... As long as you use the PP only to saturate the bottom layer of III-V (or 
whatever) slabs, you can take the pz and write "PBE" in it... (or force the functional by using 
input_dft="..."). The "PBE" version of the pz potential used to be in the library till not long 
ago...
G.

On Monday 04 June 2012 13:28:51 Vic Bermudez wrote:
> Hello Giuseppe,
> 
>     Thank you for your reply. I was already aware of the pseudo-H PPs that
> are available on the QE website. These were all generated with pure a
> pure-LDA (Perdew-Zunger) functional, but you mention having used the PBE
> versions of these PPs. Did you construct these yourself, or are they
> available somewhere ? Or are you saying that it doesn't matter at all which
> functional is used for the pseudo-H PPs ?
> 
> Thank you,
> Vic Bermudez
> 
> Victor M. Bermudez
> Code 6876
> U.S. Naval Research Laboratory
> 4555 Overlook Ave., S.W.
> Washington, DC 20375-5347
> 
> Phone: 202-767-6728
> FAX: 202-767-1165
> E-mail: victor.bermudez at nrl.navy.mil

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

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

From guptasanjay.56 at gmail.com  Tue Jun  5 07:42:31 2012
From: guptasanjay.56 at gmail.com (Sanjay D. Gupta)
Date: Tue, 5 Jun 2012 11:12:31 +0530
Subject: [Pw_forum] question about the wrong point group symmetry operation
	recognized by pwscf
Message-ID: <CAOPqkQaWRacVS6OHtkH+P8ToNfqGE0CwEBcdrmKyJZdp+NaaqQ@mail.gmail.com>

Dear all,
When I calculate the RuO2  in Rutile structure, I find pwscf
recognizes wrong point groups symmetry D_2h (mmm) rather than
D_4h(4/mmm)with a series of warnings in the output file.
I tried to figure out the problem but not got any answer from  my the
input and output data for the pw.x is as follows


*********input file**********
___________________________
 &control
    calculation='scf',
    prefix='RuO2',
    restart_mode='from_scratch',
    pseudo_dir = '/media/sanjay/PWSCF/pseudo/',
    outdir='./',
    tstress = .true.
    tprnfor = .true.
    verbosity = 'high',
    etot_conv_thr = 1.0d-5,
    forc_conv_thr = 1.0d-4,
/
 &system
    ibrav=6,
    celldm(1) =8.525519849,
    celldm(3) =0.682926829,
    nat=6,
    ntyp=2,
    ecutwfc = 30,
    ecutrho= 500,
    occupations='smearing',
    smearing = 'm-p',
    degauss  = 0.05,
/
 &electrons
     mixing_mode     = "local-TF",
     mixing_beta     =  0.05,
     conv_thr        =  1.0d-10,
/
ATOMIC_SPECIES
Ru  101.07  Ru.pw91-n-van.UPF
O   15.9994 O.pw91-van_ak.UPF
ATOMIC_POSITIONS (crystal)
  Ru    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
   O    0.8053000000E+00    0.1947000000E+00    0.5000000000E+00
  Ru    0.5000000000E+00    0.5000000000E+00    0.5000000000E+00
   O    0.3053000000E+00    0.3053000000E+00    0.0000000000E+00
   O    0.6947000000E+00    0.6947000000E+00    0.5551115123E-16
   O    0.1947000000E+00    0.8053000000E+00    0.5000000000E+00
K_POINTS {automatic}
6 6 9 0 0 0
______________________________________
output data

|
|
|
     warning: symmetry operation #  3 not allowed.   fractional translation:
       0.5000000 -0.5000000  0.5000000  in crystal coordinates
     warning: symmetry operation #  4 not allowed.   fractional translation:
      -0.5000000  0.5000000  0.5000000  in crystal coordinates
     warning: symmetry operation #  7 not allowed.   fractional translation:
      -0.5000000  0.5000000 -0.5000000  in crystal coordinates
     warning: symmetry operation #  8 not allowed.   fractional translation:
       0.5000000 -0.5000000 -0.5000000  in crystal coordinates
     warning: symmetry operation # 11 not allowed.   fractional translation:
      -0.5000000  0.5000000 -0.5000000  in crystal coordinates
     warning: symmetry operation # 12 not allowed.   fractional translation:
       0.5000000 -0.5000000 -0.5000000  in crystal coordinates
     warning: symmetry operation # 15 not allowed.   fractional translation:
       0.5000000 -0.5000000  0.5000000  in crystal coordinates
     warning: symmetry operation # 16 not allowed.   fractional translation:
      -0.5000000  0.5000000  0.5000000  in crystal coordinates
|
|
|     point group D_2h (mmm)
     there are  8 classes
     the character table:

       E     C2_z  C2_y  C2_x  i     s_xy  s_xz  s_yz
A_g    1.00  1.00  1.00  1.00  1.00  1.00  1.00  1.00
B_1g   1.00  1.00 -1.00 -1.00  1.00  1.00 -1.00 -1.00
B_2g   1.00 -1.00  1.00 -1.00  1.00 -1.00  1.00 -1.00
B_3g   1.00 -1.00 -1.00  1.00  1.00 -1.00 -1.00  1.00
A_u    1.00  1.00  1.00  1.00 -1.00 -1.00 -1.00 -1.00
B_1u   1.00  1.00 -1.00 -1.00 -1.00 -1.00  1.00  1.00
B_2u   1.00 -1.00  1.00 -1.00 -1.00  1.00 -1.00  1.00
B_3u   1.00 -1.00 -1.00  1.00 -1.00  1.00  1.00 -1.00
|
|
***********************************












~Best Regards
...........................................................
Sanjay D. Gupta
Research Fellow
Department of Physics,
Bhavnagar University, Bhavnagar-364 022
Gujarat, Mobile-9879666643
email:guptasanjay_56 at yahoo.co.in
...........................................................
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From lorenzo.paulatto at impmc.upmc.fr  Tue Jun  5 08:24:20 2012
From: lorenzo.paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Tue, 5 Jun 2012 08:24:20 +0200
Subject: [Pw_forum] question about the wrong point group symmetry
 operation recognized by pwscf
In-Reply-To: <CAOPqkQaWRacVS6OHtkH+P8ToNfqGE0CwEBcdrmKyJZdp+NaaqQ@mail.gmail.com>
References: <CAOPqkQaWRacVS6OHtkH+P8ToNfqGE0CwEBcdrmKyJZdp+NaaqQ@mail.gmail.com>
Message-ID: <CAG+GtJfZGjVUU5++QTbaKJMr6O5d3kjd2WFpHCi5qnx0hp6pgw@mail.gmail.com>

On Tue, Jun 5, 2012 at 7:42 AM, Sanjay D. Gupta <guptasanjay.56 at gmail.com>wrote:

>      warning: symmetry operation #  3 not allowed.   fractional translation:
>        0.5000000 -0.5000000  0.5000000  in crystal coordinates
>
>
> Dear Sanjay,
please see section 5.0.0.20 of the user guide.
<http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/>

best regards

-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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From guptasanjay.56 at gmail.com  Tue Jun  5 10:06:03 2012
From: guptasanjay.56 at gmail.com (Sanjay D. Gupta)
Date: Tue, 5 Jun 2012 13:36:03 +0530
Subject: [Pw_forum] Pw_forum Digest, Vol 60, Issue 7
In-Reply-To: <mailman.1.1338881843.942.pw_forum@pwscf.org>
References: <mailman.1.1338881843.942.pw_forum@pwscf.org>
Message-ID: <CAOPqkQbD_e2JoFKvsaqHJF2LsyWMexxNjANvuz0nG2DkQuZzdQ@mail.gmail.com>

~Best Regards
...........................................................
Sanjay D. Gupta
Research Fellow
Department of Physics,
Bhavnagar University, Bhavnagar-364 022
Gujarat, Mobile-9879666643
email:guptasanjay_56 at yahoo.co.in
...........................................................


On Tue, Jun 5, 2012 at 1:07 PM, <pw_forum-request at pwscf.org> wrote:

> Send Pw_forum mailing list submissions to
>        pw_forum at pwscf.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
>        http://www.democritos.it/mailman/listinfo/pw_forum
> or, via email, send a message with subject or body 'help' to
>        pw_forum-request at pwscf.org
>
> You can reach the person managing the list at
>        pw_forum-owner at pwscf.org
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
>
>
> Today's Topics:
>
>   1. Re: question about the wrong point group symmetry operation
>      recognized by pwscf (Lorenzo Paulatto)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 5 Jun 2012 08:24:20 +0200
> From: Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>
> Subject: Re: [Pw_forum] question about the wrong point group symmetry
>        operation recognized by pwscf
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>        <CAG+GtJfZGjVUU5++QTbaKJMr6O5d3kjd2WFpHCi5qnx0hp6pgw at mail.gmail.com
> >
> Content-Type: text/plain; charset="iso-8859-1"
>
> On Tue, Jun 5, 2012 at 7:42 AM, Sanjay D. Gupta <guptasanjay.56 at gmail.com
> >wrote:
>
> >      warning: symmetry operation #  3 not allowed.   fractional
> translation:
> >        0.5000000 -0.5000000  0.5000000  in crystal coordinates
> >
> >
> > Dear Sanjay,
> please see section 5.0.0.20 of the user guide.
>
Respected Sir,
Thank you very much for quick reply.
I agree that this warning not harmful to my calculation, however we are
getting only symmetry recognition problem, earlier i have performed SnO2 in
rutile phase and pw.x gives correct symmetry while for RuO2 case it doesn't
happen. If is there any problem in my input file or i am missing something
please also suggest me.
With Kind Regards

Sanjay


> <http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/>
>
> best regards
>
> --
> Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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> ------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
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> ***************************************
>
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From lorenzo.paulatto at impmc.upmc.fr  Tue Jun  5 10:25:46 2012
From: lorenzo.paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Tue, 5 Jun 2012 10:25:46 +0200
Subject: [Pw_forum] Pw_forum Digest, Vol 60, Issue 7
In-Reply-To: <CAOPqkQbD_e2JoFKvsaqHJF2LsyWMexxNjANvuz0nG2DkQuZzdQ@mail.gmail.com>
References: <mailman.1.1338881843.942.pw_forum@pwscf.org>
	<CAOPqkQbD_e2JoFKvsaqHJF2LsyWMexxNjANvuz0nG2DkQuZzdQ@mail.gmail.com>
Message-ID: <CAG+GtJeor3QUb6NZwFyu=Vx6t=5OpYL6ZqJrFvdOnvuKZ3RshA@mail.gmail.com>

On Tue, Jun 5, 2012 at 10:06 AM, Sanjay D. Gupta
<guptasanjay.56 at gmail.com>wrote:

> I agree that this warning not harmful to my calculation, however we are
> getting only symmetry recognition problem, earlier i have performed SnO2 in
> rutile phase and pw.x gives correct symmetry while for RuO2 case it doesn't
> happen. If is there any problem in my input file or i am missing something
> please also suggest me.
> With Kind Regards
>
>
>
You should re-center your structure (i.e. shift all the atoms by a constant
vector) in order to avoid the fractional translation. This solution
requires a bit of work but if you can find a good center you can then
forget about it.

Another solution, which requires less work at the beginning but more in the
end, is to define your fft grid by hand in order to make the fractional
translation commensurate with it. See the keywords nr1,nr2,nr3 (all three
of them must be defined) and notice that the automatic size of the grid is
printed as e.g.:
     G cutoff =  150.5174  (  18355 G-vectors)     FFT grid: ( 25, 25, 72)
which would mean nr1=25, nr2=25, nr3=72. In your case, you need all of them
to be even, i.e. set nr1=28, nr2=28, nr3=72. Remember that: 1. you should
not make nr* smaller than the automatic ones; 2. nr* with large prime
factors like 13 usually do not work because of the FFT algorithm (or are
very inefficient).

The problem, in this latter case, is that every time you change the cutoff,
or the cell you need to remember to change nr1* accordingly or you will get
garbage.

bests
-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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From artginer at bifi.es  Tue Jun  5 10:32:36 2012
From: artginer at bifi.es (Arturo)
Date: Tue, 05 Jun 2012 10:32:36 +0200
Subject: [Pw_forum] error with open64 compilers
Message-ID: <4FCDC424.1030600@bifi.es>

Hi,

I'm trying to compile espresso with open64 compiler and I get this error:

mpif90 -O3 -ftpp -D__FFTW -D__MPI -D__PARA -I../include -I../../iotk/src 
-I../../Modules -I../../PW/src -I. -c elf.f90

   real(dp), parameter :: fac = (1.d0/2.d0) * 1.d0/(3.d0*pi**2)**(1.d0/3.d0)
                                                                      ^
openf95-206 openf90: ERROR DO_RDG, File = elf.f90, Line = 203, Column = 70
   The exponent in a constant initialization expression must be type 
integer.

How can I solve it?

Thanks!!
Arturo


From degironc at sissa.it  Tue Jun  5 10:33:07 2012
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Tue, 05 Jun 2012 10:33:07 +0200
Subject: [Pw_forum] Pw_forum Digest, Vol 60, Issue 7
In-Reply-To: <CAOPqkQbD_e2JoFKvsaqHJF2LsyWMexxNjANvuz0nG2DkQuZzdQ@mail.gmail.com>
References: <mailman.1.1338881843.942.pw_forum@pwscf.org>
	<CAOPqkQbD_e2JoFKvsaqHJF2LsyWMexxNjANvuz0nG2DkQuZzdQ@mail.gmail.com>
Message-ID: <4FCDC443.2000107@sissa.it>

Dear Sanjay D. Gupta

   please
    1) search the archive before asking questions that have been 
answered 1.000.000 times
    2) use an informative subject,... something better than a "reply to 
Digest" would help others when searching the archive ;-) or considering 
whether to read a  post and give an answer.
    3)  if you make a question read the reply

     in the specific case: please see section 5.0.0.20 of the user guide

>
>         5.0.0.20 /Warning: symmetry operation # N not allowed/
>
> This is not an error. If a symmetry operation contains a fractional 
> translation that is incompatible with the FFT grid, it is discarded in 
> order to prevent problems with symmetrization. Typical fractional 
> translations are 1/2 or 1/3 of a lattice vector. If the FFT grid 
> dimension along that direction is not divisible respectively by 2 or 
> by 3, the symmetry operation will not transform the FFT grid into itself. 

      you can overwrite the default values of grid dimensions (using 
nr1,nr2,nr3 in system namelist) to fit your needs.

    hope this helps,

    stefano


On 06/05/2012 10:06 AM, Sanjay D. Gupta wrote:
> ~Best Regards
> ...........................................................
> Sanjay D. Gupta
> Research Fellow
> Department of Physics,
> Bhavnagar University, Bhavnagar-364 022
> Gujarat, Mobile-9879666643
> email:guptasanjay_56 at yahoo.co.in
> ...........................................................
>
>
> On Tue, Jun 5, 2012 at 1:07 PM,<pw_forum-request at pwscf.org>  wrote:
>
>> Send Pw_forum mailing list submissions to
>>         pw_forum at pwscf.org
>>
>> To subscribe or unsubscribe via the World Wide Web, visit
>>         http://www.democritos.it/mailman/listinfo/pw_forum
>> or, via email, send a message with subject or body 'help' to
>>         pw_forum-request at pwscf.org
>>
>> You can reach the person managing the list at
>>         pw_forum-owner at pwscf.org
>>
>> When replying, please edit your Subject line so it is more specific
>> than "Re: Contents of Pw_forum digest..."
>>
>>
>> Today's Topics:
>>
>>    1. Re: question about the wrong point group symmetry operation
>>       recognized by pwscf (Lorenzo Paulatto)
>>
>>
>> ----------------------------------------------------------------------
>>
>> Message: 1
>> Date: Tue, 5 Jun 2012 08:24:20 +0200
>> From: Lorenzo Paulatto<lorenzo.paulatto at impmc.upmc.fr>
>> Subject: Re: [Pw_forum] question about the wrong point group symmetry
>>         operation recognized by pwscf
>> To: PWSCF Forum<pw_forum at pwscf.org>
>> Message-ID:
>>         <CAG+GtJfZGjVUU5++QTbaKJMr6O5d3kjd2WFpHCi5qnx0hp6pgw at mail.gmail.com
>> Content-Type: text/plain; charset="iso-8859-1"
>>
>> On Tue, Jun 5, 2012 at 7:42 AM, Sanjay D. Gupta<guptasanjay.56 at gmail.com
>>> wrote:
>>>       warning: symmetry operation #  3 not allowed.   fractional
>> translation:
>>>         0.5000000 -0.5000000  0.5000000  in crystal coordinates
>>>
>>>
>>> Dear Sanjay,
>> please see section 5.0.0.20 of the user guide.
>>
> Respected Sir,
> Thank you very much for quick reply.
> I agree that this warning not harmful to my calculation, however we are
> getting only symmetry recognition problem, earlier i have performed SnO2 in
> rutile phase and pw.x gives correct symmetry while for RuO2 case it doesn't
> happen. If is there any problem in my input file or i am missing something
> please also suggest me.
> With Kind Regards
>
> Sanjay
>
>
>> <http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/>
>>
>> best regards
>>
>> --
>> Lorenzo Paulatto IdR @ IMPMC/CNRS&  Universit? Paris 6
>> phone: +33 (0)1 44275 084 / skype: paulatz
>> www:   http://www-int.impmc.upmc.fr/~paulatto/
>> mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>> -------------- next part --------------
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>> URL:
>> http://www.democritos.it/pipermail/pw_forum/attachments/20120605/59b0d46d/attachment.html
>>
>> ------------------------------
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>>
>> End of Pw_forum Digest, Vol 60, Issue 7
>> ***************************************
>>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

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From lorenzo.paulatto at impmc.upmc.fr  Tue Jun  5 10:49:20 2012
From: lorenzo.paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Tue, 5 Jun 2012 10:49:20 +0200
Subject: [Pw_forum] error with open64 compilers
In-Reply-To: <4FCDC424.1030600@bifi.es>
References: <4FCDC424.1030600@bifi.es>
Message-ID: <CAG+GtJfTOgUjBS+3CEmtJsq3RiGux2KP6fqnHObMELALunDHHg@mail.gmail.com>

On Tue, Jun 5, 2012 at 10:32 AM, Arturo <artginer at bifi.es> wrote:

>   real(dp), parameter :: fac = (1.d0/2.d0) * 1.d0/(3.d0*pi**2)**(1.d0/3.d0)
>                                                                      ^
> openf95-206 openf90: ERROR DO_RDG, File = elf.f90, Line = 203, Column = 70
>   The exponent in a constant initialization expression must be type
> integer.
>
> How can I solve it?
>
>
Open the file with a text editor and replace the right-hand-side expression
with its result: 0.161620459673995d0

But, where did you find this compiler? And, I'm just curious, why did you
choose it? Are you sure it is reliable?

bests

-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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From giannozz at democritos.it  Tue Jun  5 11:09:42 2012
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Tue, 5 Jun 2012 11:09:42 +0200
Subject: [Pw_forum] error with open64 compilers
In-Reply-To: <4FCDC424.1030600@bifi.es>
References: <4FCDC424.1030600@bifi.es>
Message-ID: <1A02F75C-B186-4184-8873-41FB85864A72@democritos.it>


On Jun 5, 2012, at 10:32 , Arturo wrote:

>    real(dp), parameter :: fac = (1.d0/2.d0) * 1.d0/(3.d0*pi**2)** 
> (1.d0/3.d0)
>                                                                        
> ^
> openf95-206 openf90: ERROR DO_RDG, File = elf.f90, Line = 203,  
> Column = 70
>    The exponent in a constant initialization expression must be  
> type integer.

it is a nonstandard construct that not all compilers accept. It has  
been fixed
in the development version. See Lorenzo's hint and advice

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





From artginer at bifi.es  Tue Jun  5 11:11:03 2012
From: artginer at bifi.es (Arturo)
Date: Tue, 05 Jun 2012 11:11:03 +0200
Subject: [Pw_forum] error with open64 compilers
In-Reply-To: <CAG+GtJfTOgUjBS+3CEmtJsq3RiGux2KP6fqnHObMELALunDHHg@mail.gmail.com>
References: <4FCDC424.1030600@bifi.es>
	<CAG+GtJfTOgUjBS+3CEmtJsq3RiGux2KP6fqnHObMELALunDHHg@mail.gmail.com>
Message-ID: <4FCDCD27.7050402@bifi.es>

Now it gives me another error:

mpif90 -O3 -ftpp -D__FFTW -D__MPI -D__PARA -I../include -I../../iotk/src 
-I../../Modules -I. -c cglib.f90

       real(DP) :: zmat( MAXVAL(descla(:)%nrlx), nudx, nspin ), fmat( 
MAXVAL(descla(:)%nrlx), nudx, nspin ), fdiag( nx )
                         ^
openf95-870 openf90: ERROR CALCMT, File = cglib.f90, Line = 25, Column = 25
   The intrinsic call "MAXVAL" is not valid in a specification expression.

       real(kind=DP)    z0( MAXVAL(descla(:)%nrlx), nudx, nspin )
                            ^
openf95-870 openf90: ERROR ROTATE, File = cglib.f90, Line = 102, Column 
= 28
   The intrinsic call "MAXVAL" is not valid in a specification expression.

We have a machine with AMD interlagos processor and the vendor recommend 
us to use this compiler Open64 from AMD.

Thanks for your help!!
Arturo

El 05/06/12 10:49, Lorenzo Paulatto escribi?:
> On Tue, Jun 5, 2012 at 10:32 AM, Arturo <artginer at bifi.es 
> <mailto:artginer at bifi.es>> wrote:
>
>       real(dp), parameter :: fac = (1.d0/2.d0) *
>     1.d0/(3.d0*pi**2)**(1.d0/3.d0)
>                                                                          ^
>     openf95-206 openf90: ERROR DO_RDG, File = elf.f90, Line = 203,
>     Column = 70
>       The exponent in a constant initialization expression must be type
>     integer.
>
>     How can I solve it?
>
>
> Open the file with a text editor and replace the right-hand-side 
> expression with its result: 0.161620459673995d0
>
> But, where did you find this compiler? And, I'm just curious, why did 
> you choose it? Are you sure it is reliable?
>
> bests
>
> -- 
> Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www: http://www-int.impmc.upmc.fr/~paulatto/ 
> <http://www-int.impmc.upmc.fr/%7Epaulatto/>
> mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


-- 
Arturo Giner Gracia
HPC research group System Administrator
Instituto de Biocomputaci?n y F?sica de Sistemas Complejos (BIFI)
Universidad de Zaragoza
e-mail: artginer at bifi.es
phone: (+34) 976762992

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From lorenzo.paulatto at impmc.upmc.fr  Tue Jun  5 11:42:30 2012
From: lorenzo.paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Tue, 5 Jun 2012 11:42:30 +0200
Subject: [Pw_forum] error with open64 compilers
In-Reply-To: <4FCDCD27.7050402@bifi.es>
References: <4FCDC424.1030600@bifi.es>
	<CAG+GtJfTOgUjBS+3CEmtJsq3RiGux2KP6fqnHObMELALunDHHg@mail.gmail.com>
	<4FCDCD27.7050402@bifi.es>
Message-ID: <CAG+GtJcQDRrKkSKCkCy6PY2LUnaF9kQ1U4bS1cA0G6R4sLd+2w@mail.gmail.com>

On Tue, Jun 5, 2012 at 11:11 AM, Arturo <artginer at bifi.es> wrote:

> **
>   The intrinsic call "MAXVAL" is not valid in a specification expression.
>

Well, I don't know how to fix it that easily, but this is part of the
Car-Parrinello code, so unless you used make in some funny way, you should
already  be able to use the total-energy, phonon, neb and all the prost
processing code.



> We have a machine with AMD interlagos processor and the vendor recommend
> us to use this compiler Open64 from AMD.
>

 I see, I'm tryinf to install it on my hardware to test it, it's the
pickier compiler I've seen to date.

bests


-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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From guptasanjay.56 at gmail.com  Tue Jun  5 11:52:09 2012
From: guptasanjay.56 at gmail.com (Sanjay D. Gupta)
Date: Tue, 5 Jun 2012 15:22:09 +0530
Subject: [Pw_forum] question about the wrong point group symmetry operation
	recognized by pwscf
Message-ID: <CAOPqkQbLV9W3u0VuLZtqzX9Xzm3dzgSPkwwC0biC4VfP=w5dJA@mail.gmail.com>

Respected Sir,
Thank you very much for taking interest in my problem, to realizing me my
mistakes and giving me valuable suggestions.
We are trying to overcome this problem by second solution suggested by
Lorenzo Paulatto and  Stefano Baroni by overwriting the default values of
grid dimensions fft grid by hand in order to make the fractional
translation commensurate with our need.

With Kind Regards

Sanjay D. Gupta

~Best Regards
...........................................................
Sanjay D. Gupta
Research Fellow
Department of Physics,
Bhavnagar University, Bhavnagar-364 022
Gujarat, Mobile-9879666643
email:guptasanjay_56 at yahoo.co.in
...........................................................
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From giacsport at libero.it  Tue Jun  5 11:53:27 2012
From: giacsport at libero.it (giacsport at libero.it)
Date: Tue, 5 Jun 2012 11:53:27 +0200 (CEST)
Subject: [Pw_forum] lattice optimization with hybrid
Message-ID: <30966962.5823221338890007527.JavaMail.defaultUser@defaultHost>

Dear All,
              reading it form the example README file for hybrid calculations 
I understand that I can not optimize the lattice parameter 
using the hybrid functional. Am I right?
Thus "relax" and NOT "vc-relax".  
Correct?


 WHAT PROPERTIES CAN I COMPUTE ?
  Energy and forces (thanks to Hellmann-Feynman theorem forces do not
  require extra calculations). In principle also stresses but the
  corresponding formulas have not yet been coded.
  So structural optimization is OK if the cell shape is kept fixed.


Thanks in advance.

Best,
G



-----
Giacomo GIORGI
Assistant Professor
Research Center for Advanced Science and Technology (RCAST),
The University of Tokyo
4-6-1, Komaba, Meguro-ku, Tokyo 153-8904, Japan
tel./fax: +81 3 5452 5448

From flux_ray12 at 163.com  Tue Jun  5 11:40:42 2012
From: flux_ray12 at 163.com (GAO Zhe)
Date: Tue, 5 Jun 2012 17:40:42 +0800 (CST)
Subject: [Pw_forum] error with open64 compilers
In-Reply-To: <4FCDCD27.7050402@bifi.es>
References: <4FCDC424.1030600@bifi.es>
	<CAG+GtJfTOgUjBS+3CEmtJsq3RiGux2KP6fqnHObMELALunDHHg@mail.gmail.com>
	<4FCDCD27.7050402@bifi.es>
Message-ID: <71a24784.db2a.137bc0487f7.Coremail.flux_ray12@163.com>

For AMD machine, you can try the free version of PathScale, which shares the libraries with open64, but has better compability.
Further, according to my experience, even for AMD machine, ifort+MKL provide higher efficiency than PathSclae+AMCL, this may be mainly caused by the missing of FFTW (only FFT) in AMCL.
Of course, I have not tested every possibility, hope you can find better compiler and math-libraries combination in AMD platform.


--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
 

At 2012-06-05 17:11:03,Arturo <artginer at bifi.es> wrote:
Now it gives me another error:

mpif90 -O3 -ftpp -D__FFTW -D__MPI -D__PARA -I../include -I../../iotk/src -I../../Modules -I. -c cglib.f90

      real(DP) :: zmat( MAXVAL(descla(:)%nrlx), nudx, nspin ), fmat( MAXVAL(descla(:)%nrlx), nudx, nspin ), fdiag( nx )
                        ^                                                                                              
openf95-870 openf90: ERROR CALCMT, File = cglib.f90, Line = 25, Column = 25
  The intrinsic call "MAXVAL" is not valid in a specification expression.

      real(kind=DP)    z0( MAXVAL(descla(:)%nrlx), nudx, nspin )
                           ^                                    
openf95-870 openf90: ERROR ROTATE, File = cglib.f90, Line = 102, Column = 28
  The intrinsic call "MAXVAL" is not valid in a specification expression.

We have a machine with AMD interlagos processor and the vendor recommend us to use this compiler Open64 from AMD.

Thanks for your help!!
Arturo

El 05/06/12 10:49, Lorenzo Paulatto escribi?:
On Tue, Jun 5, 2012 at 10:32 AM, Arturo <artginer at bifi.es> wrote:
  real(dp), parameter :: fac = (1.d0/2.d0) * 1.d0/(3.d0*pi**2)**(1.d0/3.d0)
                                                                     ^
openf95-206 openf90: ERROR DO_RDG, File = elf.f90, Line = 203, Column = 70
  The exponent in a constant initialization expression must be type
integer.

How can I solve it?




Open the file with a text editor and replace the right-hand-side expression with its result: 0.161620459673995d0


But, where did you find this compiler? And, I'm just curious, why did you choose it? Are you sure it is reliable?


bests



--

Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05





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



-- 
Arturo Giner Gracia
HPC research group System Administrator
Instituto de Biocomputaci?n y F?sica de Sistemas Complejos (BIFI)
Universidad de Zaragoza
e-mail: artginer at bifi.es
phone: (+34) 976762992 
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From guptasanjay.56 at gmail.com  Tue Jun  5 12:00:13 2012
From: guptasanjay.56 at gmail.com (Sanjay D. Gupta)
Date: Tue, 5 Jun 2012 15:30:13 +0530
Subject: [Pw_forum] question about the wrong point group symmetry
 operation recognized by pwscf
In-Reply-To: <CAOPqkQbLV9W3u0VuLZtqzX9Xzm3dzgSPkwwC0biC4VfP=w5dJA@mail.gmail.com>
References: <CAOPqkQbLV9W3u0VuLZtqzX9Xzm3dzgSPkwwC0biC4VfP=w5dJA@mail.gmail.com>
Message-ID: <CAOPqkQaN-NEZGssxhCdKTy6eZpc794a0fTg+MhoxRC6HNJnokA@mail.gmail.com>

Dear Sir,
I am happy to say that the problem has been solved just by applying the
second solution suggested by Lorenzo Paulatto and  Stefano Baroni.

With Kind Regards

Sanjay D Gupta

~Best Regards
...........................................................
Sanjay D. Gupta
Research Fellow
Department of Physics,
Bhavnagar University, Bhavnagar-364 022
Gujarat, Mobile-9879666643
email:guptasanjay_56 at yahoo.co.in
...........................................................


On Tue, Jun 5, 2012 at 3:22 PM, Sanjay D. Gupta <guptasanjay.56 at gmail.com>wrote:

> Respected Sir,
> Thank you very much for taking interest in my problem, to realizing me my
> mistakes and giving me valuable suggestions.
> We are trying to overcome this problem by second solution suggested by
> Lorenzo Paulatto and  Stefano Baroni by overwriting the default values of
> grid dimensions fft grid by hand in order to make the fractional
> translation commensurate with our need.
>
> With Kind Regards
>
> Sanjay D. Gupta
>
>
> ~Best Regards
> ...........................................................
> Sanjay D. Gupta
> Research Fellow
> Department of Physics,
> Bhavnagar University, Bhavnagar-364 022
> Gujarat, Mobile-9879666643
> email:guptasanjay_56 at yahoo.co.in
> ...........................................................
>
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From artginer at bifi.es  Tue Jun  5 12:21:53 2012
From: artginer at bifi.es (Arturo)
Date: Tue, 05 Jun 2012 12:21:53 +0200
Subject: [Pw_forum] error with open64 compilers
In-Reply-To: <CAG+GtJcQDRrKkSKCkCy6PY2LUnaF9kQ1U4bS1cA0G6R4sLd+2w@mail.gmail.com>
References: <4FCDC424.1030600@bifi.es>	<CAG+GtJfTOgUjBS+3CEmtJsq3RiGux2KP6fqnHObMELALunDHHg@mail.gmail.com>	<4FCDCD27.7050402@bifi.es>
	<CAG+GtJcQDRrKkSKCkCy6PY2LUnaF9kQ1U4bS1cA0G6R4sLd+2w@mail.gmail.com>
Message-ID: <4FCDDDC1.2050906@bifi.es>

Thanks for the info, I will contact with the user to see which modules 
she needs.
And I think I will try with other compilers, despite I would like to use 
open64.

If you get any improvement with your tests, please keep me inform !!

Regards
Arturo

El 05/06/12 11:42, Lorenzo Paulatto escribi?:
> On Tue, Jun 5, 2012 at 11:11 AM, Arturo <artginer at bifi.es 
> <mailto:artginer at bifi.es>> wrote:
>
>       The intrinsic call "MAXVAL" is not valid in a specification
>     expression.
>
>
> Well, I don't know how to fix it that easily, but this is part of the 
> Car-Parrinello code, so unless you used make in some funny way, you 
> should already  be able to use the total-energy, phonon, neb and all 
> the prost processing code.
>
>     We have a machine with AMD interlagos processor and the vendor
>     recommend us to use this compiler Open64 from AMD.
>
>
>  I see, I'm tryinf to install it on my hardware to test it, it's the 
> pickier compiler I've seen to date.
> bests
>
>
> -- 
> Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www: http://www-int.impmc.upmc.fr/~paulatto/ 
> <http://www-int.impmc.upmc.fr/%7Epaulatto/>
> mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

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From nandan.tandon at gmail.com  Tue Jun  5 16:55:58 2012
From: nandan.tandon at gmail.com (Nandan Tandon)
Date: Tue, 5 Jun 2012 10:55:58 -0400
Subject: [Pw_forum] deformation potential for polar semiconductor
Message-ID: <CANKCjaYbhRu+ooD61FXVBTAtjX1urysX-QkHf3Z-a0eFXi4Skg@mail.gmail.com>

Hello,

Can the deformation potential and dynamical matrix for polar
semiconductors be evaluated at the Gamma point with the correct LO-TO
splitting? I need this for
evaluating the el-ph coupling.

Regards,

Nandan.

-- 
***********************************************************************************************
Nandan Tandon
Department of Physics,
Worcester Polytechnic Institute,
100 Institute Road,
Worcester, MA
*************************************************************************************************

From huangj3 at ornl.gov  Tue Jun  5 22:50:48 2012
From: huangj3 at ornl.gov (Huang, Jingsong)
Date: Tue, 5 Jun 2012 16:50:48 -0400
Subject: [Pw_forum] K-points implemented in TDDFPT?
Message-ID: <614353E7E745E3479469A446FD95E75C139080A2C4@EXCHMB.ornl.gov>

Dear all,

Didn't see a forum for TDDFPT so I can only ask my question here at PWSCF forum.

A couple of threads in April 2011 mentioned that TDDFPT worked only for Gamma point. That's the case with earlier version of Quantum Espresso. Just wondering if the k-points algorithm has been implemented in the TDDFPT that is interfaced with the latest Quantum Espresso 5.0? The lr_readin.f90 shows a comment that "K-points implemented but still unsupported (use at your own risk!)". However, if k-point is used, the calculation stops right away with an iosys error message: k-point algorithm is not tested yet. I would like to calculate UV-vis for an extended system. Any suggestions? Thanks a lot.

Regards,

Jingsong

-------------------------
Jingsong Huang
Oak Ridge National Laboratory
CNMS, Bldg. 8610
Oak Ridge, TN 37831-6493
(865)576-3991 (O); 574-1753 (F)
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From baroni at sissa.it  Tue Jun  5 23:56:45 2012
From: baroni at sissa.it (Stefano Baroni)
Date: Tue, 5 Jun 2012 17:56:45 -0400
Subject: [Pw_forum] K-points implemented in TDDFPT?
In-Reply-To: <614353E7E745E3479469A446FD95E75C139080A2C4@EXCHMB.ornl.gov>
References: <614353E7E745E3479469A446FD95E75C139080A2C4@EXCHMB.ornl.gov>
Message-ID: <DB9AD5EE-2C02-40B0-97A5-E8D85A1F18F7@sissa.it>


On Jun 5, 2012, at 4:50 PM, Huang, Jingsong wrote:

> Dear all,
>  
> Didn?t see a forum for TDDFPT so I can only ask my question here at PWSCF forum.
>  
> A couple of threads in April 2011 mentioned that TDDFPT worked only for Gamma point. That?s the case with earlier version of Quantum Espresso. Just wondering if the k-points algorithm has been implemented in the TDDFPT that is interfaced with the latest Quantum Espresso 5.0?

NO

> The lr_readin.f90 shows a comment that ?K-points implemented but still unsupported (use at your own risk!)?. However, if k-point is used, the calculation stops right away with an iosys error message: k-point algorithm is not tested yet.

see above

> I would like to calculate UV-vis for an extended system. Any suggestions? Thanks a lot.

1) go into the code and implement k-point sampling
2) wait for a future release 
3) use a different code (I think YAMBO should have some tddft capabilities, in addition to many more sophisticated options based on MBPT)

In all cases, beware of the well known limitations of current TDDFT for extnded systems, when using (semi-) local functionals

S.

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

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

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From giannozz at democritos.it  Wed Jun  6 08:35:31 2012
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Wed, 6 Jun 2012 08:35:31 +0200
Subject: [Pw_forum] about the electron-phonon coefficients
In-Reply-To: <BLU152-W53C9FE7094B1CD27627D37A0090@phx.gbl>
References: <BLU152-W53C9FE7094B1CD27627D37A0090@phx.gbl>
Message-ID: <8A0AB2FE-050C-419E-9089-34E380254EDD@democritos.it>


On Jun 2, 2012, at 22:26 , ??? wrote:

> In the appendix of the user guide (...) the electron-phonon
> coefficient has a factor (1/M)^0.5. This is calculated in the ph.x  
> program.
> Is the M the total mass of the unit cell, or reduced mass, or  
> averaged mass?


I wrote that appendix a lot of time ago and don't remember any longer
what M is (and don't want to know). My guess is that that the formula
is valid for simple metals with one type of atoms and M is the atom
mass. For more than one type of atoms, the formula should be
generalized (but the code should work correctly)

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





From giannozz at democritos.it  Wed Jun  6 08:36:35 2012
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Wed, 6 Jun 2012 08:36:35 +0200
Subject: [Pw_forum] lattice optimization with hybrid
In-Reply-To: <30966962.5823221338890007527.JavaMail.defaultUser@defaultHost>
References: <30966962.5823221338890007527.JavaMail.defaultUser@defaultHost>
Message-ID: <8D8B53F5-C579-4AB7-A25E-9FF7E095F7BB@democritos.it>


On Jun 5, 2012, at 11:53 , giacsport at libero.it wrote:

> reading it form the example README file for hybrid calculations
> I understand that I can not optimize the lattice parameter
> using the hybrid functional. Am I right?
> Thus "relax" and NOT "vc-relax".  Correct?

just try and you will know for sure! P.

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





From artginer at bifi.es  Wed Jun  6 09:41:22 2012
From: artginer at bifi.es (Arturo)
Date: Wed, 06 Jun 2012 09:41:22 +0200
Subject: [Pw_forum] error with open64 compilers
In-Reply-To: <71a24784.db2a.137bc0487f7.Coremail.flux_ray12@163.com>
References: <4FCDC424.1030600@bifi.es>	<CAG+GtJfTOgUjBS+3CEmtJsq3RiGux2KP6fqnHObMELALunDHHg@mail.gmail.com>	<4FCDCD27.7050402@bifi.es>
	<71a24784.db2a.137bc0487f7.Coremail.flux_ray12@163.com>
Message-ID: <4FCF09A2.1090304@bifi.es>

Thanks for your advice!! I will test ifort and I will compare it with 
Open64 or pathscale.

Regards
Arturo

El 05/06/12 11:40, GAO Zhe escribi?:
> For AMD machine, you can try the free version of PathScale, which 
> shares the libraries with open64, but has better compability.
> Further, according to my experience, even for AMD machine, ifort+MKL 
> provide higher efficiency than PathSclae+AMCL, this may be mainly 
> caused by the missing of FFTW (only FFT) in AMCL.
> Of course, I have not tested every possibility, hope you can find 
> better compiler and math-libraries combination in AMD platform.
>
> --
> GAO Zhe
> CMC Lab, Materials Science & Engineering Department,
> Seoul National University, South Korea
>
> At 2012-06-05 17:11:03,Arturo <artginer at bifi.es> wrote:
>
>     Now it gives me another error:
>
>     mpif90 -O3 -ftpp -D__FFTW -D__MPI -D__PARA -I../include
>     -I../../iotk/src -I../../Modules -I. -c cglib.f90
>
>           real(DP) :: zmat( MAXVAL(descla(:)%nrlx), nudx, nspin ),
>     fmat( MAXVAL(descla(:)%nrlx), nudx, nspin ), fdiag( nx )
>                             ^
>     openf95-870 openf90: ERROR CALCMT, File = cglib.f90, Line = 25,
>     Column = 25
>       The intrinsic call "MAXVAL" is not valid in a specification
>     expression.
>
>           real(kind=DP)    z0( MAXVAL(descla(:)%nrlx), nudx, nspin )
>                                ^
>     openf95-870 openf90: ERROR ROTATE, File = cglib.f90, Line = 102,
>     Column = 28
>       The intrinsic call "MAXVAL" is not valid in a specification
>     expression.
>
>     We have a machine with AMD interlagos processor and the vendor
>     recommend us to use this compiler Open64 from AMD.
>
>     Thanks for your help!!
>     Arturo
>
>     El 05/06/12 10:49, Lorenzo Paulatto escribi?:
>>     On Tue, Jun 5, 2012 at 10:32 AM, Arturo <artginer at bifi.es
>>     <mailto:artginer at bifi.es>> wrote:
>>
>>           real(dp), parameter :: fac = (1.d0/2.d0) *
>>         1.d0/(3.d0*pi**2)**(1.d0/3.d0)
>>                                                                      
>>                ^
>>         openf95-206 openf90: ERROR DO_RDG, File = elf.f90, Line =
>>         203, Column = 70
>>           The exponent in a constant initialization expression must
>>         be type
>>         integer.
>>
>>         How can I solve it?
>>
>>
>>     Open the file with a text editor and replace the right-hand-side
>>     expression with its result: 0.161620459673995d0
>>
>>     But, where did you find this compiler? And, I'm just curious, why
>>     did you choose it? Are you sure it is reliable?
>>
>>     bests
>>
>>     -- 
>>     Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
>>     phone: +33 (0)1 44275 084 / skype: paulatz
>>     www: http://www-int.impmc.upmc.fr/~paulatto/
>>     <http://www-int.impmc.upmc.fr/%7Epaulatto/>
>>     mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris
>>     C?dex 05
>>
>>
>>
>>
>>     _______________________________________________
>>     Pw_forum mailing list
>>     Pw_forum at pwscf.org
>>     http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>     -- 
>     Arturo Giner Gracia
>     HPC research group System Administrator
>     Instituto de Biocomputaci?n y F?sica de Sistemas Complejos (BIFI)
>     Universidad de Zaragoza
>     e-mail:artginer at bifi.es
>     phone: (+34) 976762992
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

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From farzad_c81 at yahoo.com  Wed Jun  6 10:42:29 2012
From: farzad_c81 at yahoo.com (Farzad Molani)
Date: Wed, 6 Jun 2012 01:42:29 -0700 (PDT)
Subject: [Pw_forum] increasing temperature MD calculation
Message-ID: <1338972149.95001.YahooMailClassic@web125903.mail.ne1.yahoo.com>

Hello QE users,I want to study my system in different temperature, because I have to know about stability of the system. what do I do? I think I should use MD calculation, but I'm not sure. If yes please help me for building input file for increasing temperature.
thanks in advance
Farzad Molani,

Ph.D Student,

Department of Theoretical Physical Chemistry,

K. N. Toosi University of Technology,

Tehran, Iran.

Tel.: 009891 4442 3308

Tel.: 009821 2306 4280 

Fax:  009821 2285 3650 

Web:  http://www.chem.kntu.ac.ir/~sjalili:/
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From rostami7.m at gmail.com  Wed Jun  6 10:48:45 2012
From: rostami7.m at gmail.com (m rostami)
Date: Wed, 6 Jun 2012 13:18:45 +0430
Subject: [Pw_forum] flactuating total and absolute magnatization
Message-ID: <CAJRxHUezAYvWhq0dVFm4fUFfjCNXkAM4L4K-qOLRfZUWwG2LqQ@mail.gmail.com>

Dear users

I have a structure which is doped with boron atom . for calculating
magnetization I use this input file . but the total magnitization
flactuate between possitive and negative result although the absolute
magnitization is possitive .is it reasonable ?
I appriciate if anyone have any suggestions to this condition.

here is my input file  and output result


    ibrav=  4, celldm(1) =13.9506, celldm(3)=1.667,nat=18, ntyp= 2,nbnd=50
    nspin = 2,  starting_magnetization(1)=0.4,starting_magnetization(2)=0.7
    ecutwfc =40,ecutrho = 480,
    occupations='smearing',smearing='m-v',degauss=.02,
 /
 &electrons
    conv_thr = 1.0e-10,
    mixing_ndim=10,
    mixing_mode='local-TF',
    mixing_beta = 0.1 ,
 /
ATOMIC_SPECIES
 C  12.0107  C.bp-van_ak.UPF
 B  10.811   B.bp-n-van_ak.UPF
ATOMIC_POSITIONS {angstrom}
........

K_POINTS  AUTOMATIC
4 4 1 0 0 0

.........................................................
iteration #  1     ecut=    40.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  6.0

     negative rho (up, down):  0.340E-05 0.182E-06


     total energy              =    -199.89098227 Ry
     Harris-Foulkes estimate   =    -199.72927837 Ry
     estimated scf accuracy    <       2.61239671 Ry

     total magnetization       =     1.48 Bohr mag/cell
     absolute magnetization    =     1.69 Bohr mag/cell

     iteration #  2     ecut=    40.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.68E-03,  avg # of iterations =  1.0

     negative rho (up, down):  0.112E-06 0.675E-06

     total cpu time spent up to now is   1360.99 secs

     total energy              =    -199.78526551 Ry
     Harris-Foulkes estimate   =    -199.90128616 Ry
     estimated scf accuracy    <       2.28760815 Ry

     total magnetization       =     1.30 Bohr mag/cell
     absolute magnetization    =     1.50 Bohr mag/cell

     iteration #  3     ecut=    40.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.22E-03,  avg # of iterations =  3.9

     negative rho (up, down):  0.123E-07 0.909E-07

     total cpu time spent up to now is   2107.70 secs

     total energy              =    -200.21256491 Ry
     Harris-Foulkes estimate   =    -200.11765219 Ry
     estimated scf accuracy    <       0.17645154 Ry

     total magnetization       =    -0.62 Bohr mag/cell
     absolute magnetization    =     0.65 Bohr mag/cell

     iteration #  4     ecut=    40.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  2.49E-04,  avg # of iterations =  8.1

     total cpu time spent up to now is   2693.40 secs

     total energy              =    -200.23567809 Ry
     Harris-Foulkes estimate   =    -200.22400341 Ry
     estimated scf accuracy    <       0.14950284 Ry

     total magnetization       =    -0.23 Bohr mag/cell
     absolute magnetization    =     0.30 Bohr mag/cell

     iteration #  5     ecut=    40.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  2.11E-04,  avg # of iterations =  1.4

     total cpu time spent up to now is   3196.40 secs

     total energy              =    -200.19683264 Ry
     Harris-Foulkes estimate   =    -200.24137417 Ry
     estimated scf accuracy    <       0.09157016 Ry

     total magnetization       =     0.17 Bohr mag/cell
     absolute magnetization    =     0.21 Bohr mag/cell

     iteration #  6     ecut=    40.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.29E-04,  avg # of iterations =  6.5

     total cpu time spent up to now is   3806.24 secs

     total energy              =    -200.21085200 Ry
     Harris-Foulkes estimate   =    -200.20899460 Ry
     estimated scf accuracy    <       0.04498629 Ry

     total magnetization       =    -0.07 Bohr mag/cell
     absolute magnetization    =     0.18 Bohr mag/cell

     iteration #  7     ecut=    40.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  6.34E-05,  avg # of iterations =  2.8

     negative rho (up, down):  0.176E-03 0.440E-04

     total cpu time spent up to now is   4374.32 secs

     total energy              =    -200.19784066 Ry
     Harris-Foulkes estimate   =    -200.21149647 Ry
     estimated scf accuracy    <       0.03651181 Ry

     total magnetization       =    -0.08 Bohr mag/cell
     absolute magnetization    =     0.14 Bohr mag/cell

     iteration #  8     ecut=    40.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  5.14E-05,  avg # of iterations =  5.8

     negative rho (up, down):  0.103E-03 0.258E-04

     total cpu time spent up to now is   5015.39 secs

     total energy              =    -200.20371790 Ry
     Harris-Foulkes estimate   =    -200.20402803 Ry
     estimated scf accuracy    <       0.02216355 Ry

     total magnetization       =    -0.05 Bohr mag/cell
     absolute magnetization    =     0.12 Bohr mag/cell

     iteration #  9     ecut=    40.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.12E-05,  avg # of iterations =  1.0

     negative rho (up, down):  0.973E-03 0.575E-03

     total cpu time spent up to now is   5507.19 secs

     total energy              =    -200.19955504 Ry
     Harris-Foulkes estimate   =    -200.20388035 Ry
     estimated scf accuracy    <       0.02099350 Ry

     total magnetization       =    -0.06 Bohr mag/cell
     absolute magnetization    =     0.12 Bohr mag/cell

     iteration # 10     ecut=    40.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  2.96E-05,  avg # of iterations =  2.4

     negative rho (up, down):  0.182E-01 0.170E-01

     total cpu time spent up to now is   6094.23 secs

     total energy              =    -200.19665040 Ry
     Harris-Foulkes estimate   =    -200.20014330 Ry
     estimated scf accuracy    <       0.01184624 Ry

     total magnetization       =    -0.08 Bohr mag/cell
     absolute magnetization    =     0.14 Bohr mag/cell

     iteration # 11     ecut=    40.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.67E-05,  avg # of iterations =  4.8

     negative rho (up, down):  0.180E-01 0.169E-01

     total cpu time spent up to now is   6734.29 secs

     total energy              =    -200.19942370 Ry
     Harris-Foulkes estimate   =    -200.19985231 Ry
     estimated scf accuracy    <       0.00749938 Ry

     total magnetization       =     0.02 Bohr mag/cell
     absolute magnetization    =     0.08 Bohr mag/cell

     iteration # 12     ecut=    40.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.06E-05,  avg # of iterations =  2.0

     negative rho (up, down):  0.136E-01 0.139E-01

     total cpu time spent up to now is   7177.52 secs

     total energy              =    -200.19826694 Ry
     Harris-Foulkes estimate   =    -200.19950906 Ry
     estimated scf accuracy    <       0.00587787 Ry

     total magnetization       =     0.01 Bohr mag/cell
     absolute magnetization    =     0.08 Bohr mag/cell

     iteration # 13     ecut=    40.00 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  8.28E-06,  avg # of iterations =  3.2

     negative rho (up, down):  0.134E-01 0.137E-01

     total cpu time spent up to now is   7828.85 secs

     total energy              =    -200.19980845 Ry
     Harris-Foulkes estimate   =    -200.19989698 Ry
     estimated scf accuracy    <       0.00141171 Ry

     total magnetization       =     0.01 Bohr mag/cell
     absolute magnetization    =     0.04 Bohr mag/cell

     iteration # 14     ecut=    40.00 Ry     beta=0.10

Melika Rostami
Sharif University

From giuseppe.mattioli at ism.cnr.it  Wed Jun  6 10:54:03 2012
From: giuseppe.mattioli at ism.cnr.it (Giuseppe Mattioli)
Date: Wed, 6 Jun 2012 10:54:03 +0200
Subject: [Pw_forum] lattice optimization with hybrid
In-Reply-To: <8D8B53F5-C579-4AB7-A25E-9FF7E095F7BB@democritos.it>
References: <30966962.5823221338890007527.JavaMail.defaultUser@defaultHost>
	<8D8B53F5-C579-4AB7-A25E-9FF7E095F7BB@democritos.it>
Message-ID: <201206061054.03625.giuseppe.mattioli@ism.cnr.it>


Dear Giacomo
I did it, some time ago (ZnO wurtzite, QE 4.x.y). The vc-relax calculation goes indeed somewhere, 
and the results may be quite reasonable. But, as I said to Paolo in an old thread on this subject, 
"thou shalt not perform unsupported calculations..." :-)
Giuseppe

On Wednesday 06 June 2012 08:36:35 Paolo Giannozzi wrote:
> On Jun 5, 2012, at 11:53 , giacsport at libero.it wrote:
> > reading it form the example README file for hybrid calculations
> > I understand that I can not optimize the lattice parameter
> > using the hybrid functional. Am I right?
> > Thus "relax" and NOT "vc-relax".  Correct?
> 
> just try and you will know for sure! P.
> 
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> 
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

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

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

From lorenzo.paulatto at impmc.upmc.fr  Wed Jun  6 11:22:55 2012
From: lorenzo.paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Wed, 6 Jun 2012 11:22:55 +0200
Subject: [Pw_forum] flactuating total and absolute magnatization
In-Reply-To: <CAJRxHUezAYvWhq0dVFm4fUFfjCNXkAM4L4K-qOLRfZUWwG2LqQ@mail.gmail.com>
References: <CAJRxHUezAYvWhq0dVFm4fUFfjCNXkAM4L4K-qOLRfZUWwG2LqQ@mail.gmail.com>
Message-ID: <CAG+GtJfUt9JbNR0hW=OwWa_k7CKvjtrZ1-rjOXaRjNg=HYXfJA@mail.gmail.com>

On Wed, Jun 6, 2012 at 10:48 AM, m rostami <rostami7.m at gmail.com> wrote:

> it reasonable ?
>
>
Dear Melika,
whatever happens during the self-consistent iterations bears no physical
meaning; only the final result matters. In your specific case, the initial
magnetization was too high, so it oscillates a bit before converging. If
you had used a different starting magnetization it may have converged
faster, but to the same result.

bests

-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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From giuseppe.mattioli at ism.cnr.it  Wed Jun  6 12:20:41 2012
From: giuseppe.mattioli at ism.cnr.it (Giuseppe Mattioli)
Date: Wed, 6 Jun 2012 12:20:41 +0200
Subject: [Pw_forum] K-points implemented in TDDFPT?
In-Reply-To: <DB9AD5EE-2C02-40B0-97A5-E8D85A1F18F7@sissa.it>
References: <614353E7E745E3479469A446FD95E75C139080A2C4@EXCHMB.ornl.gov>
	<DB9AD5EE-2C02-40B0-97A5-E8D85A1F18F7@sissa.it>
Message-ID: <201206061220.42348.giuseppe.mattioli@ism.cnr.it>


Dear Stefano (and all)
I would stick a related question to the thread... I've tried to perform a TDDFPT (QE 5.0) 
calculation of an O2 molecule (gamma, nspin=2, tot_magnetization=2.0). Previous versions of the 
turbo_lanczos code would have stopped and complained. The current version only says

     Lanczos linear response spectrum calculation
     Number of Lanczos iterations =   1000
     Message from routine lr_init_nfo:
     occupation numbers probably wrong

does it say that he cannot deal with 7 spin up and 5 spin down electrons, and it is calculating the 
response of some dummy charge density, or is there something "more exotic" behind?

Thanks in advance

Giuseppe


On Tuesday 05 June 2012 23:56:45 Stefano Baroni wrote:
> On Jun 5, 2012, at 4:50 PM, Huang, Jingsong wrote:
> > Dear all,
> > 
> > Didn?t see a forum for TDDFPT so I can only ask my question here at PWSCF
> > forum.
> > 
> > A couple of threads in April 2011 mentioned that TDDFPT worked only for
> > Gamma point. That?s the case with earlier version of Quantum Espresso.
> > Just wondering if the k-points algorithm has been implemented in the
> > TDDFPT that is interfaced with the latest Quantum Espresso 5.0?
> 
> NO
> 
> > The lr_readin.f90 shows a comment that ?K-points implemented but still
> > unsupported (use at your own risk!)?. However, if k-point is used, the
> > calculation stops right away with an iosys error message: k-point
> > algorithm is not tested yet.
> 
> see above
> 
> > I would like to calculate UV-vis for an extended system. Any suggestions?
> > Thanks a lot.
> 
> 1) go into the code and implement k-point sampling
> 2) wait for a future release
> 3) use a different code (I think YAMBO should have some tddft capabilities,
> in addition to many more sophisticated options based on MBPT)
> 
> In all cases, beware of the well known limitations of current TDDFT for
> extnded systems, when using (semi-) local functionals
> 
> S.
> 
> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
> stefanobaroni (skype)
> 
> La morale est une logique de l'action comme la logique est une morale de la
> pens?e - Jean Piaget

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

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

From nandan.tandon at gmail.com  Wed Jun  6 14:44:09 2012
From: nandan.tandon at gmail.com (Nandan Tandon)
Date: Wed, 6 Jun 2012 08:44:09 -0400
Subject: [Pw_forum] deformation potential for polar semiconductor
In-Reply-To: <CANKCjaYbhRu+ooD61FXVBTAtjX1urysX-QkHf3Z-a0eFXi4Skg@mail.gmail.com>
References: <CANKCjaYbhRu+ooD61FXVBTAtjX1urysX-QkHf3Z-a0eFXi4Skg@mail.gmail.com>
Message-ID: <CANKCjaYvoYvSF3z2qDXWp9TgN2JA0myOsCLfzKRYpd5igToGHg@mail.gmail.com>

Hello,

Can the deformation potential and dynamical matrix for polar
semiconductors be evaluated at the Gamma point with the correct LO-TO
splitting? I need this for
evaluating the el-ph coupling.

Regards,

Nandan.

--
***********************************************************************************************
Nandan Tandon
Department of Physics,
Worcester Polytechnic Institute,
100 Institute Road,
Worcester, MA
*************************************************************************************************


-- 
***********************************************************************************************
Nandan Tandon
Department of Physics,
Worcester Polytechnic Institute,
100 Institute Road,
Worcester, MA
*************************************************************************************************

From ramzialaya at hotmail.fr  Wed Jun  6 15:00:34 2012
From: ramzialaya at hotmail.fr (ramzi alaya)
Date: Wed, 6 Jun 2012 14:00:34 +0100
Subject: [Pw_forum] problem witch wurtzite structure
Message-ID: <BAY151-W64771726D6E60B870BC696A30D0@phx.gbl>


Dear all,

I've tried calculated the bandstructure for Wurtzite AlN but am running into problems. I started off with experimental values ( a=5.87 a.u. c/a=1.60 and u=0.379), I then kept 
a and u constant and altered c/a. I found an unrealistically small value c/a ( c=0.9). I then tried keeping c/a constant and altering a my scf calculations stopped converging. Perhaps I have a mistake in my input file?
Thank you for your help and advice.
This is the input file for the "scf" calculation

&control
    calculation='scf'
    restart_mode='from_scratch',
    tstress = .true.
    tprnfor = .true.
    prefix='810-28',
    pseudo_dir = '/home/projet/pseudo/',
    outdir='/home/projet/tp/'
 /
 &system
    ibrav=  4, celldm(1) =8.12, celldm(3) =0.9, nat= 4, ntyp= 2,
    ecutwfc =50.0, ecutrho = 600.0,
 /
 &electrons
    diagonalization='david'
    conv_thr = 1.0e-6
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
 al  26.9815 al_pz.upf
 n  14.0067 n_pz.upf
ATOMIC_POSITIONS
 al  0.333333333  0.666666667  0.000000000
 al  0.666666667  0.333333333  0.500000000
 n   0.333333333  0.666666667  0.379000000
 n   0.666666667  0.333333333  0.879000000
K_POINTS (automatic)
 6 6 4 1 1 1



****************************************************************************************************************************************************************************
Ramzi Alaya
E-mail : ramzialaya at hotmail.fr
Facult? des Sciences de Gab?s, Cit? Erriadh 6072 Gab?s- Tunisie
Unit? de Recherche sur les H?t?ro-Epitaxies et Applications

 		 	   		  
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From degironc at sissa.it  Wed Jun  6 15:13:48 2012
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Wed, 06 Jun 2012 15:13:48 +0200
Subject: [Pw_forum] problem witch wurtzite structure
In-Reply-To: <BAY151-W64771726D6E60B870BC696A30D0@phx.gbl>
References: <BAY151-W64771726D6E60B870BC696A30D0@phx.gbl>
Message-ID: <4FCF578C.3030108@sissa.it>

default setting for atomic coordinates is "alat", tha is cartesian 
coordinates in unit of alat...
you probably want "crystal" setting.
visualize the structure by Xcrysden to see the difference

stefano

On 06/06/2012 03:00 PM, ramzi alaya wrote:
> Dear all,
>
> I've tried calculated the bandstructure for Wurtzite AlN but am running into problems. I started off with experimental values ( a=5.87 a.u. c/a=1.60 and u=0.379), I then kept
> a and u constant and altered c/a. I found an unrealistically small value c/a ( c=0.9). I then tried keeping c/a constant and altering a my scf calculations stopped converging. Perhaps I have a mistake in my input file?
> Thank you for your help and advice.
> This is the input file for the "scf" calculation
>
> &control
>      calculation='scf'
>      restart_mode='from_scratch',
>      tstress = .true.
>      tprnfor = .true.
>      prefix='810-28',
>      pseudo_dir = '/home/projet/pseudo/',
>      outdir='/home/projet/tp/'
>   /
>   &system
>      ibrav=  4, celldm(1) =8.12, celldm(3) =0.9, nat= 4, ntyp= 2,
>      ecutwfc =50.0, ecutrho = 600.0,
>   /
>   &electrons
>      diagonalization='david'
>      conv_thr = 1.0e-6
>      mixing_beta = 0.7
>   /
> ATOMIC_SPECIES
>   al  26.9815 al_pz.upf
>   n  14.0067 n_pz.upf
> ATOMIC_POSITIONS
>   al  0.333333333  0.666666667  0.000000000
>   al  0.666666667  0.333333333  0.500000000
>   n   0.333333333  0.666666667  0.379000000
>   n   0.666666667  0.333333333  0.879000000
> K_POINTS (automatic)
>   6 6 4 1 1 1
>
>
>
> ****************************************************************************************************************************************************************************
> Ramzi Alaya
> E-mail : ramzialaya at hotmail.fr
> Facult? des Sciences de Gab?s, Cit? Erriadh 6072 Gab?s- Tunisie
> Unit? de Recherche sur les H?t?ro-Epitaxies et Applications
>
>   		 	   		
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

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From giacsport at libero.it  Thu Jun  7 02:49:21 2012
From: giacsport at libero.it (giacsport at libero.it)
Date: Thu, 7 Jun 2012 02:49:21 +0200 (CEST)
Subject: [Pw_forum] R: Re:  lattice optimization with hybrid
Message-ID: <16446677.6989211339030161481.JavaMail.defaultUser@defaultHost>

Dear Paolo,
                     thanks for the reply.
I have been asked to prepare some input files for hybrid calculations in order 
to test a new functional to be implemented in PWscf.
And I am not very expert about hybrid with PWscf.
For this reason I am trying to collect more information about hybrid 
implementation in PWscf, since I would like to compare my results with those 
obtained from Paier et al (J. Chem Phys 124 154709 (2006)) where with VASP and 
wien2K they calculated Lattice constant, bulk moduli, and atomization energy at 
PBE0 level of theory. 

Very best regards,
G
 

>----Messaggio originale----
>Da: giannozz at democritos.it
>Data: 06/06/2012 8.36
>A: "giacsport at libero.it"<giacsport at libero.it>, "PWSCF Forum"<pw_forum at pwscf.
org>
>Ogg: Re: [Pw_forum] lattice optimization with hybrid
>
>
>On Jun 5, 2012, at 11:53 , giacsport at libero.it wrote:
>
>> reading it form the example README file for hybrid calculations
>> I understand that I can not optimize the lattice parameter
>> using the hybrid functional. Am I right?
>> Thus "relax" and NOT "vc-relax".  Correct?
>
>just try and you will know for sure! P.
>
>---
>Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>



From nandan.tandon at gmail.com  Thu Jun  7 17:39:46 2012
From: nandan.tandon at gmail.com (Nandan Tandon)
Date: Thu, 7 Jun 2012 11:39:46 -0400
Subject: [Pw_forum] deformation potential for polar semiconductor
In-Reply-To: <CANKCjaYbhRu+ooD61FXVBTAtjX1urysX-QkHf3Z-a0eFXi4Skg@mail.gmail.com>
References: <CANKCjaYbhRu+ooD61FXVBTAtjX1urysX-QkHf3Z-a0eFXi4Skg@mail.gmail.com>
Message-ID: <CANKCjaYxiNoO3Y4E9CgpH_Rp5UqC+yE+OHQQZ1H2qH3yB5dNag@mail.gmail.com>

Hello,

Can the deformation potential and dynamical matrix for polar
semiconductors be evaluated at the Gamma point with the correct LO-TO
splitting? I need this for
evaluating the el-ph coupling.

Regards,

Nandan.

--
***********************************************************************************************
Nandan Tandon
Department of Physics,
Worcester Polytechnic Institute,
100 Institute Road,
Worcester, MA
*************************************************************************************************


-- 
***********************************************************************************************
Nandan Tandon
Department of Physics,
Worcester Polytechnic Institute,
100 Institute Road,
Worcester, MA
*************************************************************************************************

From nandan.tandon at gmail.com  Thu Jun  7 20:14:22 2012
From: nandan.tandon at gmail.com (Nandan Tandon)
Date: Thu, 7 Jun 2012 14:14:22 -0400
Subject: [Pw_forum] deformation potential for polar semiconductor
In-Reply-To: <CANKCjaYak6qCpM=W+2vGPnM3gCFvK4gVGpzmggvceFYqZ2Hq6Q@mail.gmail.com>
References: <CANKCjaYbhRu+ooD61FXVBTAtjX1urysX-QkHf3Z-a0eFXi4Skg@mail.gmail.com>
	<CANKCjaYxiNoO3Y4E9CgpH_Rp5UqC+yE+OHQQZ1H2qH3yB5dNag@mail.gmail.com>
	<CAG+GtJerNEMeEkyv-oJS01wGJdpCY7VG9wX95ytHCrTtAMt+HA@mail.gmail.com>
	<CANKCjaYak6qCpM=W+2vGPnM3gCFvK4gVGpzmggvceFYqZ2Hq6Q@mail.gmail.com>
Message-ID: <CANKCjaZmzbONe9Waro7wt3M8YxQbrt5gi1jNjr-0U0cLqA+pVA@mail.gmail.com>

Hello,

I was not sure if the mail was circulating since i did not receive a
copy. I did not know that was normal.

Now to my problem.

I am trying to evaluate the electron-phonon coupling in GaAs using the
EPW code. EPW requires the deformation potential and the dynamical
matrix (DM) evaluated at all the points in the IBZ.

For polar semiconductor like GaAs, the LO-TO splitting is not correctly
evaluated at the Gamma point. The correct splitting can be evaluated
separately by adding the non-analytic term. This i understand.

What i am trying to find out is whether the DM & deformation potential
can be evaluated
so that it includes the effect of additional non-analytic term.

I hope this more coherent!

Regards,

Nandan.

On Thu, Jun 7, 2012 at 12:03 PM, Lorenzo Paulatto
<lorenzo.paulatto at impmc.upmc.fr> wrote:
> Dear Nandan,
> if nobody answers to your question it may be because nobody can understand
> it clearly
>
> Please take some time to reformulate your question more clearly and, instead
> of just repeating it.
>
> Kind regards.
>
> --
> Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www: ? http://www-int.impmc.upmc.fr/~paulatto/
> mail: ?23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>
>
>



--
***********************************************************************************************
Nandan Tandon
Department of Physics,
Worcester Polytechnic Institute,
100 Institute Road,
Worcester, MA
*************************************************************************************************


-- 
***********************************************************************************************
Nandan Tandon
Department of Physics,
Worcester Polytechnic Institute,
100 Institute Road,
Worcester, MA
*************************************************************************************************

From sheleonzhang at gmail.com  Fri Jun  8 05:16:31 2012
From: sheleonzhang at gmail.com (Sheleon Zhang)
Date: Fri, 08 Jun 2012 11:16:31 +0800
Subject: [Pw_forum] Calculation of Phonon disperison stopped automatically
 without any warning
Message-ID: <4FD16E8F.7050101@gmail.com>

Hello,Dear user
Recently, i am calculating the phonon dispersion of KBBF crystal but the
code stopped automatically without any warning. I have done this sever
times, the results were same. In the input, i dont use the 'max_seconds'
parameter and the runing time do not exceed the default value. Now i try
to use the 'recover' mode to restart calculation, is this way feasible?
Why dos this situation come up?
Thanks in advance.

Best regards

Sheleon

From sirok4 at gmail.com  Fri Jun  8 09:17:36 2012
From: sirok4 at gmail.com (David Furman)
Date: Fri, 8 Jun 2012 10:17:36 +0300
Subject: [Pw_forum] Equation of state with PW.x
Message-ID: <006e01cd4546$c8d12770$5a737650$@com>

Hello dear users and developers,

 

I'm trying to calculate the equation of state of Europium oxide, but I have
some doubts regarding my procedure.

I have the xyz coordinates of the unit cell in angstroms which I put into
atom_positions and also define the needed celldm's().

 

I'm interested to compress the material to different values (say, 0%, 10%
and 20% volumetric compression) and calculate the total energy each time.

 

Do I have to change the given initial xyz coordinates in atom_positions AND
the celldm() , or just change the celldm() accordingly to the compression
and pw.x will do the proper changes to the positions of the atoms ?

 

I have done some calculations with uncompressed unit cell and with 20%
compressed unit cell (by changing to the proper compressed celldm() values)
but the difference in energy was about 0.5 Ry which i believe to be quite
small. (Of course I checked previously for convergence).

 

Am I doing it wrong ?

 

Any help will be greatly appreciated 

 

David Furman, Graduate Student | Fritz Haber Research Center for 

Molecular Dynamics, The Hebrew University of Jerusalem | +972-8656-8909

 

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From neumann at if.ufrj.br  Fri Jun  8 10:30:08 2012
From: neumann at if.ufrj.br (Rodrigo Neumann)
Date: Fri, 8 Jun 2012 10:30:08 +0200
Subject: [Pw_forum] Orbital order in the non-collinear relativistic case...
	again!
Message-ID: <CAO6DZYBRNvYYS_WMwizT9VsVyB39mxatdvdUA0yA0HnSstCB=A@mail.gmail.com>

Dear QE users and developers,

This issue has already been raised before, but no matter how many times I
read the available info I cannot conclude what is the final answer to it.
So, I kindly ask you to go back to this subject, once and for all.

In a previous post to the pw_forum (
http://www.democritos.it/pipermail/pw_forum/2011-February/019281.html) it
was suggested that the several columns present in the
"X.pdos_atm#1(X)_wfc#Y(d_j2.5)" file were directly related to the
eigenvalues of J^2 and Jz, that is, the total angular momentum quantum
number "j" and its projection "m_j" (j, m_j). So the header line could be
interpreted as:

# E  ldos  (5/2,-5/2)  (5/2,-3/2) (5/2,-1/2)  (5/2,+1/2)  (5/2,+3/2)
 (5/2,+5/2)


However, the in-place documentation on
espresso-5.0/PP/src/atomic_wfc_nc_proj.f90 (
http://qe-forge.org/scm/viewvc.php/trunk/espresso/PP/src/atomic_wfc_nc_proj.f90?view=markup&root=q-e&pathrev=8404),
suggests otherwise:
  ! If lspinorb=.TRUE. it makes linear combinations of eigenstates of
  ! the atomic total angular momenta j and j_z; otherwise, of eigenstates of
  ! the orbital angular momenta l, l_z and of s_z (the z-component of the
spin).


The "Orbital Order" entry on the INPUT_PROJWFC documentation (
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PROJWFC.html#id485086,
by the way, there's a minor typo regarding dxy) further strengthens the
"linear combination hypothesis". From where I stand, it seems to suggest
that the order is actually something like:

# E   ldos   "(5/2,+1/2)+(5/2,-1/2)"   "(5/2,+1/2)-(5/2,-1/2)"
"(5/2,+3/2)+(5/2,-3/2)"   "(5/2,+3/2)-(5/2,-3/2)" ...the same for
m_j=+-5/2...
where the + and - operation between eigenstates means (loosely) "linear
combinations".


I hope I was clear enough while presenting the issue. Maybe, if I could
read FORTRAN, I'd be able to figure it out for myself. But I can't, and
that's why I'm asking for you help. I also suggest that whatever answer we
come up to in this thread should be written explicitly on INPUT_PROJWFC in
order to prevent this issue from surfacing again in a few months.

So, for once and for all, are those the columns related to the eigenstates
of J^2 and Jz or to their linear combinations?

Thanks in advance!

Best regards,
Rodrigo Neumann

--------------------------------------------------------
Rodrigo Neumann Barros Ferreira
PhD Student
Departamento de F?sica dos S?lidos - Instituto de F?sica
Universidade Federal do Rio de Janeiro
Cx.Postal 68.528
21945-972, Rio de Janeiro - RJ - BRASIL

Tel: [+55] (21) 2562-7341
http://www.if.ufrj.br/~neumann/
http://tmc.if.ufrj.br/
--------------------------------------------------------
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From dalcorso at sissa.it  Fri Jun  8 10:53:39 2012
From: dalcorso at sissa.it (Andrea Dal Corso)
Date: Fri, 08 Jun 2012 10:53:39 +0200
Subject: [Pw_forum] Orbital order in the non-collinear
	relativistic	case... again!
In-Reply-To: <CAO6DZYBRNvYYS_WMwizT9VsVyB39mxatdvdUA0yA0HnSstCB=A@mail.gmail.com>
References: <CAO6DZYBRNvYYS_WMwizT9VsVyB39mxatdvdUA0yA0HnSstCB=A@mail.gmail.com>
Message-ID: <1339145619.3811.13.camel@ulisse.cm.sissa.it>


On Fri, 2012-06-08 at 10:30 +0200, Rodrigo Neumann wrote:
> Dear QE users and developers,
> 
> 
> This issue has already been raised before, but no matter how many
> times I read the available info I cannot conclude what is the final
> answer to it. So, I kindly ask you to go back to this subject, once
> and for all.
> 
> 
> In a previous post to the pw_forum
> (http://www.democritos.it/pipermail/pw_forum/2011-February/019281.html) it was suggested that the several columns present in the "X.pdos_atm#1(X)_wfc#Y(d_j2.5)" file were directly related to the eigenvalues of J^2 and Jz, that is, the total angular momentum quantum number "j" and its projection "m_j" (j, m_j). So the header line could be interpreted as:
> 
> 
> # E  ldos  (5/2,-5/2)  (5/2,-3/2) (5/2,-1/2)  (5/2,+1/2)  (5/2,+3/2)
>  (5/2,+5/2)
> 
> 
> 
> 
> However, the in-place documentation on
> espresso-5.0/PP/src/atomic_wfc_nc_proj.f90
> (http://qe-forge.org/scm/viewvc.php/trunk/espresso/PP/src/atomic_wfc_nc_proj.f90?view=markup&root=q-e&pathrev=8404), suggests otherwise:
>   ! If lspinorb=.TRUE. it makes linear combinations of eigenstates of
>   ! the atomic total angular momenta j and j_z; otherwise, of
> eigenstates of
>   ! the orbital angular momenta l, l_z and of s_z (the z-component of
> the spin).
> 
Here linear combinations means tight binding linear combinations, not
combinations of different eigenstates of j^2 and j_z to obtain
eigenstates of other operators.


> 
> 
> 
> The "Orbital Order" entry on the INPUT_PROJWFC documentation
> (http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PROJWFC.html#id485086, by the way, there's a minor typo regarding dxy) further strengthens the "linear combination hypothesis". From where I stand, it seems to suggest that the order is actually something like:
> 
> 
> # E   ldos   "(5/2,+1/2)+(5/2,-1/2)"   "(5/2,+1/2)-(5/2,-1/2)"
> "(5/2,+3/2)+(5/2,-3/2)"   "(5/2,+3/2)-(5/2,-3/2)" ...the same for m_j=
> +-5/2...
> where the + and - operation between eigenstates means (loosely)
> "linear combinations".
> 

This is wrong. Nowhere in the manual there are formulas like these. It
is true that in QE we are using real spherical harmonics, but they are
combined with the correct complex coefficients to obtain complex
spherical harmonics that are combined to obtain eigenstates of j^2 and
j_z. See the transformation matrix (Eq. A2 in Phys. Rev. B 71, 115106
(2005)).

HTH,
Andrea

> 
> 
> 
> I hope I was clear enough while presenting the issue. Maybe, if I
> could read FORTRAN, I'd be able to figure it out for myself. But I
> can't, and that's why I'm asking for you help. I also suggest that
> whatever answer we come up to in this thread should be written
> explicitly on INPUT_PROJWFC in order to prevent this issue from
> surfacing again in a few months.
> 
> 
> So, for once and for all, are those the columns related to the
> eigenstates of J^2 and Jz or to their linear combinations? 
> 
> 
> Thanks in advance!
> 
> 
> Best regards,
> Rodrigo Neumann
> 
> 
> --------------------------------------------------------
> Rodrigo Neumann Barros Ferreira
> PhD Student
> Departamento de F?sica dos S?lidos - Instituto de F?sica
> Universidade Federal do Rio de Janeiro
> Cx.Postal 68.528
> 21945-972, Rio de Janeiro - RJ - BRASIL
> 
> Tel: [+55] (21) 2562-7341
> http://www.if.ufrj.br/~neumann/
> http://tmc.if.ufrj.br/
> --------------------------------------------------------
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it



From lorenzo.paulatto at impmc.upmc.fr  Fri Jun  8 10:56:12 2012
From: lorenzo.paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Fri, 8 Jun 2012 10:56:12 +0200
Subject: [Pw_forum] Equation of state with PW.x
In-Reply-To: <006e01cd4546$c8d12770$5a737650$@com>
References: <006e01cd4546$c8d12770$5a737650$@com>
Message-ID: <CAG+GtJd_-FQeXd2J7N2x1tG7_ZRv5F_=TOeBBzwLi2ZxmeBk0Q@mail.gmail.com>

On Fri, Jun 8, 2012 at 9:17 AM, David Furman <sirok4 at gmail.com> wrote:

> Do I have to change the given initial xyz coordinates in atom_positions
> AND the celldm() , or just change the celldm() accordingly to the
> compression and pw.x will do the proper changes to the positions of the
> atoms ?
>
> **
>
> **
>

Dear David,
it depends on how you have specified the atomic positions. If you have used
alat (=celldm(1)) units (which is the default) or crystal base units then
the atomic position will scale automatically. If you have used Angstrom or
Bohr unis, than you will have to rescale them by hand (or convert them to
alat units).

bests

-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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From neumann at if.ufrj.br  Fri Jun  8 16:20:23 2012
From: neumann at if.ufrj.br (Rodrigo Neumann)
Date: Fri, 8 Jun 2012 16:20:23 +0200
Subject: [Pw_forum] Orbital order in the non-collinear relativistic
	case... again!
In-Reply-To: <CAO6DZYBRNvYYS_WMwizT9VsVyB39mxatdvdUA0yA0HnSstCB=A@mail.gmail.com>
References: <CAO6DZYBRNvYYS_WMwizT9VsVyB39mxatdvdUA0yA0HnSstCB=A@mail.gmail.com>
Message-ID: <CAO6DZYB4fX9kvnoaTQMfCPV0rNi7Hq8VkSn+L8JGTbgG4hTNow@mail.gmail.com>

Dear Andrea,

> Here linear combinations means tight binding linear combinations, not
> combinations of different eigenstates of j^2 and j_z to obtain
> eigenstates of other operators.

Thanks for your answer!

> This is wrong. Nowhere in the manual there are formulas like these. It
> is true that in QE we are using real spherical harmonics, but they are
> combined with the correct complex coefficients to obtain complex
> spherical harmonics that are combined to obtain eigenstates of j^2 and
> j_z. See the transformation matrix (Eq. A2 in Phys. Rev. B 71, 115106
> (2005)).

Please forgive me for my sloppy notation, I meant no disrespect for the
code nor for the underlying theory. My pseudo-formulae  "(j,+|m_j|) +/-
(j,-|m_j|)" should not be taken seriously, they represent (in a pictorial
way) the linear combinations in Eq. A1.

Then again, thanks for your message!

All the best,
Rodrigo

--------------------------------------------------------
Rodrigo Neumann Barros Ferreira
PhD Student
Departamento de F?sica dos S?lidos - Instituto de F?sica
Universidade Federal do Rio de Janeiro
Cx.Postal 68.528
21945-972, Rio de Janeiro - RJ - BRASIL

Tel: [+55] (21) 2562-7341
http://www.if.ufrj.br/~neumann/
http://tmc.if.ufrj.br/
--------------------------------------------------------
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From flux_ray12 at 163.com  Sat Jun  9 04:29:47 2012
From: flux_ray12 at 163.com (GAO Zhe)
Date: Sat, 9 Jun 2012 10:29:47 +0800 (CST)
Subject: [Pw_forum] Equation of state with PW.x
In-Reply-To: <006e01cd4546$c8d12770$5a737650$@com>
References: <006e01cd4546$c8d12770$5a737650$@com>
Message-ID: <e40eda2.2fe1.137cf137390.Coremail.flux_ray12@163.com>

Dear Furman:
I think, the easier and better way to make such a "compress" is using isostatic pressure, which can be specified by parameter "press" in "cell" namelist, especially for the un-cubic system. For example, in HCP structure, the cell is determined by "a" and "a/c", while the volume changing, not only "a", but also "a/c" ratio changes, too.
Therefore, you can do a batch of "vc-relax" tasks with different press and gather the final volume and total energy to fit EOS. The aim compress, as 10% or 20% shrinkage, can be found from EOS fitting result, where you can obtain the P-V curve.


--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
 

At 2012-06-08 15:17:36,"David Furman" <sirok4 at gmail.com> wrote:


Hello dear users and developers,

 

I'm trying to calculate the equation of state of Europium oxide, but I have some doubts regarding my procedure.

I have the xyz coordinates of the unit cell in angstroms which I put into atom_positions and also define the needed celldm's().

 

I'm interested to compress the material to different values (say, 0%, 10% and 20% volumetric compression) and calculate the total energy each time.

 

Do I have to change the given initial xyz coordinates in atom_positions AND the celldm() , or just change the celldm() accordingly to the compression and pw.x will do the proper changes to the positions of the atoms ?

 

I have done some calculations with uncompressed unit cell and with 20% compressed unit cell (by changing to the proper compressed celldm() values) but the difference in energy was about 0.5 Ry which i believe to be quite small. (Of course I checked previously for convergence).

 

Am I doing it wrong ?

 

Any help will be greatly appreciated

 

David Furman, Graduate Student| Fritz Haber Research Center for

Molecular Dynamics, The Hebrew University of Jerusalem | +972-8656-8909

 
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From funmiayedun at yahoo.com  Sat Jun  9 22:44:58 2012
From: funmiayedun at yahoo.com (funmi ayedun)
Date: Sat, 9 Jun 2012 13:44:58 -0700 (PDT)
Subject: [Pw_forum] TiO2.nscf
Message-ID: <1339274698.88216.YahooMailClassic@web162103.mail.bf1.yahoo.com>


Dear All, 
Good day to you all. 
When I was working on TiO2 .scf.in, I have succeded in getting convergency? for celldium 1 (i.e. a) and celldium 3 which is c/a. I am now on TiO2.nscf.in. The system is complaining about my nbnd., calculation. I am not even too sure of my high symmetric?? values? of my K points. Please? assist me am still fresh in the use of quantum espresso.

&control
? calculation = 'nscf',
? restart_mode='from_scratch',
? prefix='TiO2'
? pseudo_dir='/home/funmilayo/espresso-4.2.1/pseudo',
? outdir='./',
??? tprnfor = .true.
? tstress = .true.
/
&system
?ibrav=6, celldm(1)= 8.9300,celldm(3)= 0.6943, nspin =2, starting_magnetization(1) = 0.7,
? nat=3, ntyp=2,occupations='smearing', nbnd =16. smearing='marzari-vanderbilt', degauss= 0.06 
? ecutwfc= 50.0, ecutrho = 200.0
/
&electrons
?mixing_beta = 0.7
?diagonalization='davidson'
conv_thr =? 1.0d-8
/
ATOMIC_SPECIES
Ti 47.867? Ti.blyp-sp-van_ak.UPF
O? 15.994? O.blyp-van_ak.UPF
ATOMIC_POSITIONS
Ti 0.00000000?? 0.00000000?? 0.00000000 
O? 0.33333333?? 0.33333333?? 0.33333333
O? 0.80000000?? 0.20000000?? 0.50000000
K_POINTS 
?10
0.1250000? 0.1250000? 0.1250000? 1.00
0.1250000? 0.1250000? 0.3750000? 3.00
0.1250000? 0.1250000? 0.6250000? 3.00
0.1250000? 0.1250000? 0.8750000? 3.00
0.1250000? 0.3750000? 0.3750000? 3.00
0.1250000? 0.3750000? 0.6250000? 6.00
0.1250000? 0.3750000? 0.8750000? 6.00
0.1250000? 0.6250000? 0.6250000? 3.00
Thank you all and stay blessed.
Ayedun Funmilayo,
PhD Student,
Department of Physics,
Federal University of Agriculture,
Abeokuta,
Nigeria.


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From chensi1017 at gmail.com  Sun Jun 10 23:15:54 2012
From: chensi1017 at gmail.com (Chen Si)
Date: Sun, 10 Jun 2012 14:15:54 -0700
Subject: [Pw_forum] Are the wlog, Tc got from lambda.x reasonable?
Message-ID: <CADxg3o0Vpy2Mk2N58Ai4sP4VQX5-jf7gLuUfVB+DwJpLL32Bqw@mail.gmail.com>

    Hi, everybody.

    In the version 4.3.2 of Quantum espresso,  the lambda.x reads the files
"filelph" produced by phonon calculations to get the electron-phonon
coefficient (lambda) , wlog and superconducting temperature (Tc).  So only
a course q grid used in the phonon calculations is summed over in the
lambda.x.  I found in some systems the lambda obtained from lambda.x is
quite different from the value got form matdyn.x, which is based on a dense
q grid.  In this respect, are the wlog, Tc got from lambda.x reasonable?
If not, how can I obtain reasonable wlog?

   Thanks.

   Any help will be appreciated.
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From xianghjun at gmail.com  Mon Jun 11 02:31:39 2012
From: xianghjun at gmail.com (Hongjun Xiang)
Date: Mon, 11 Jun 2012 08:31:39 +0800
Subject: [Pw_forum] Possible small bug in matdyn.f90
Message-ID: <CAAfP2CUv0UB-fCCrY=+FXVHWCEoAkXGYb=x4k0EJEeH5D=JWNg@mail.gmail.com>

Dear all,

   When I was trying to compute the phonon dispersion using matdyn.x from
espresso-5.0, I encountered a file reading error.

It seems that in the case of ibrav==0, one line (line 657) in matdyn.f90
should be commented out:
  if (ibrav==0) then
      read(1,'(a)') atm ! for compatibility
      read(1,*) ((at(i,j),i=1,3),j=1,3)
 end if

should be
if (ibrav==0) then
     ! read(1,'(a)') atm ! for compatibility
      read(1,*) ((at(i,j),i=1,3),j=1,3)
 end if

Please let me know if the deletion of the line is incorrect.

Thank you.

Best,
Hongjun Xiang

-- 
=========================================================================
Hongjun Xiang
Department of Physics, Fudan University
e-mail: hxiang at fudan.edu.cn
http://www.physics.fudan.edu.cn/chinese/doku.php?id=people:xianghongjun
=========================================================================
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From giannozz at democritos.it  Mon Jun 11 08:47:29 2012
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 11 Jun 2012 08:47:29 +0200
Subject: [Pw_forum] Possible small bug in matdyn.f90
In-Reply-To: <CAAfP2CUv0UB-fCCrY=+FXVHWCEoAkXGYb=x4k0EJEeH5D=JWNg@mail.gmail.com>
References: <CAAfP2CUv0UB-fCCrY=+FXVHWCEoAkXGYb=x4k0EJEeH5D=JWNg@mail.gmail.com>
Message-ID: <DF8983E0-45AF-4647-8E4D-81C571377140@democritos.it>


On Jun 11, 2012, at 2:31 , Hongjun Xiang wrote:

> It seems that in the case of ibrav==0, one line (line 657) in  
> matdyn.f90
> should be commented out:
>   if (ibrav==0) then
>       read(1,'(a)') atm ! for compatibility
>       read(1,*) ((at(i,j),i=1,3),j=1,3)
>  end if

I think you are right. There is currently some confusion in the files
used by the phonon package, due to the presence of two different
file formats (old-style and xml-style), files with different contents
(dynamical matrix at a given wave vector, force constants in real
space) and different ways to specify the structure (ibrav/celldm
vs lattice vectors). The line "for compatibilty" is needed to read
another file ! Thank you

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





From ptao10b at imr.ac.cn  Mon Jun 11 09:16:58 2012
From: ptao10b at imr.ac.cn (Peng Tao)
Date: Mon, 11 Jun 2012 15:16:58 +0800 (CST)
Subject: [Pw_forum] Am I right?
Message-ID: <15bad2.ed40.137da671843.Coremail.ptao10b@imr.ac.cn>

Dear all,

I am going to apply the "rigid-band model" to the slightly hole-doped systems. In order to realize it, I set tot_charge=0.01, and keep other parameters remaining unchanged. Am I right? Is this the "rigid-band model"? Please help me.


Yours sincerely,
Plato Tao


--
-------------------------------------------------------------------
PH.D. candidate Peng Tao 
Magnetism and Magnetic Materials Division
National Laboratory for Material Science
Institute of Metal Research, Chinese Academy of Sciences
Phone  +86-024-83978751
-------------------------------------------------------------------





From giannozz at democritos.it  Mon Jun 11 10:06:36 2012
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 11 Jun 2012 10:06:36 +0200
Subject: [Pw_forum] Equation of state with PW.x
In-Reply-To: <006e01cd4546$c8d12770$5a737650$@com>
References: <006e01cd4546$c8d12770$5a737650$@com>
Message-ID: <5CE97B9F-09C2-4B98-8B21-FCD711A9174D@democritos.it>


On Jun 8, 2012, at 9:17 , David Furman wrote:

> I'm trying to calculate the equation of state of Europium oxide
>
which structure? If it is a simple cubic structure, just calculate
E(V) for various values of the lattice parameter a=celldm(1);
if it is cubic but atomic positions are not fixed by symmetry,
you should perform a structural optimization ("relax") at each V;
if it is noncubic, the simplest procedure is to perform a variable-cell
optimization ("vc-relax") at fixed volume (cell_dofree="shape") at
each V.

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





From giannozz at democritos.it  Mon Jun 11 10:12:45 2012
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 11 Jun 2012 10:12:45 +0200
Subject: [Pw_forum] TiO2.nscf
In-Reply-To: <1339274698.88216.YahooMailClassic@web162103.mail.bf1.yahoo.com>
References: <1339274698.88216.YahooMailClassic@web162103.mail.bf1.yahoo.com>
Message-ID: <3782A2EC-6AFC-45CB-80AC-DDFDDE52BD2D@democritos.it>


On Jun 9, 2012, at 22:44 , funmi ayedun wrote:

> When I was working on TiO2 .scf.in

you are referring to a file that you know about, but who else knows
the file you are referring to?

> The system is complaining about my nbnd

it complains about what exactly?

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





From giannozz at democritos.it  Mon Jun 11 10:20:01 2012
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 11 Jun 2012 10:20:01 +0200
Subject: [Pw_forum] Am I right?
In-Reply-To: <15bad2.ed40.137da671843.Coremail.ptao10b@imr.ac.cn>
References: <15bad2.ed40.137da671843.Coremail.ptao10b@imr.ac.cn>
Message-ID: <6C15BDAA-0B76-47A0-819C-590CE55BB3B5@democritos.it>


On Jun 11, 2012, at 9:16 , Peng Tao wrote:

> I am going to apply the "rigid-band model" to the slightly hole- 
> doped systems.
> In order to realize it, I set tot_charge=0.01, and keep other  
> parameters unchanged.
> Am I right? Is this the "rigid-band model"?

no: in the "rigid-band model", you have a fixed band structure, you  
move the Fermi
energy. What yuo do is not much different, though, since the charge  
you are adding
is so small

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





From giannozz at democritos.it  Mon Jun 11 12:34:19 2012
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Mon, 11 Jun 2012 12:34:19 +0200
Subject: [Pw_forum] Calculation of Phonon disperison
	stopped	automatically without any warning
In-Reply-To: <4FD16E8F.7050101@gmail.com>
References: <4FD16E8F.7050101@gmail.com>
Message-ID: <1339410859.11618.27.camel@fe12lx.fisica.uniud.it>

On Fri, 2012-06-08 at 11:16 +0800, Sheleon Zhang wrote:

> i am calculating the phonon dispersion of KBBF crystal 
> but the code stopped automatically without any warning. 
> [...] Why does this situation come up?

How can anybody tell, based on so little information?

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



From ferraro at df.uba.ar  Tue Jun 12 19:04:36 2012
From: ferraro at df.uba.ar (MARTA FERRARO)
Date: Tue, 12 Jun 2012 14:04:36 -0300
Subject: [Pw_forum] CRYSTAl optimization
Message-ID: <CA+6AYfbDpBPG0v0z14h2yA9hRL315Cp3jJxSbt3E5DiYGY7g5w@mail.gmail.com>

Dear all
I have problems to optimise a CRYSTAl Structure with 220 atoms in the
conventional cell. The job never ends employing the default values for the
convergence parameter in energy and force. We couldnt find the stationary
point with 220 atoms,
We reached the stationary point  for systems with a lower number of atoms
in the conventional cell.

We tried  to change the default values for the energy convergence and force
parameters. The output file showed that the new parameters were read, but
the calculation was not afected at all.

Is there a receipt not included in the guide, to change the default values
efficientely,

Thanks a lot
MARTA

-- 
Professor
Marta Ferraro
Physics Department
FCE. y N, Universidad de Buenos Aires
(1428)Ciudad Universitaria-Pab. I
www.df.uba.ar/users/ferraro
e-mail:ferraro at df.uba.ar
subscribe ATMOL (LISTA DE LA DIVISION FISICA ATOMICA Y MOLECULAR)
http://www.df.uba.ar/mailman/listinfo/atmol
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From giannozz at democritos.it  Tue Jun 12 21:43:25 2012
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Tue, 12 Jun 2012 21:43:25 +0200
Subject: [Pw_forum] CRYSTAl optimization
In-Reply-To: <CA+6AYfbDpBPG0v0z14h2yA9hRL315Cp3jJxSbt3E5DiYGY7g5w@mail.gmail.com>
References: <CA+6AYfbDpBPG0v0z14h2yA9hRL315Cp3jJxSbt3E5DiYGY7g5w@mail.gmail.com>
Message-ID: <96EED408-0D27-436B-AE33-3BEF8821B094@democritos.it>

On Jun 12, 2012, at 19:04 , MARTA FERRARO wrote:

> I have problems to optimise a CRYSTAL Structure with 220 atoms

optimise with what code? CRYSTAL?

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





From d.tiana at bath.ac.uk  Wed Jun 13 10:42:33 2012
From: d.tiana at bath.ac.uk (Davide Tiana)
Date: Wed, 13 Jun 2012 09:42:33 +0100
Subject: [Pw_forum] Pw_forum Digest, Vol 60,
	Issue 19. Re:Cystal optimisation
In-Reply-To: <mailman.1.1339574363.16148.pw_forum@pwscf.org>
References: <mailman.1.1339574363.16148.pw_forum@pwscf.org>
Message-ID: <20120613094233.Horde.c_gkB1Lxr25P2FJ5I3TUNsA@webmail.bath.ac.uk>

Thinking you are using QE,
it could be because 200 atoms is quite big system and you are using a  
small machine.
how many optimisation step do your calculation perform? In what  
machine are you running the calculation? have you optimise the  
parallelisation?


Quoting pw_forum-request at pwscf.org:

> Send Pw_forum mailing list submissions to
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> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
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>
> Today's Topics:
>
>    1. CRYSTAl optimization (MARTA FERRARO)
>    2. Re: CRYSTAl optimization (Paolo Giannozzi)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Tue, 12 Jun 2012 14:04:36 -0300
> From: MARTA FERRARO <ferraro at df.uba.ar>
> Subject: [Pw_forum] CRYSTAl optimization
> To: pw_forum at pwscf.org
> Message-ID:
> 	<CA+6AYfbDpBPG0v0z14h2yA9hRL315Cp3jJxSbt3E5DiYGY7g5w at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear all
> I have problems to optimise a CRYSTAl Structure with 220 atoms in the
> conventional cell. The job never ends employing the default values for the
> convergence parameter in energy and force. We couldnt find the stationary
> point with 220 atoms,
> We reached the stationary point  for systems with a lower number of atoms
> in the conventional cell.
>
> We tried  to change the default values for the energy convergence and force
> parameters. The output file showed that the new parameters were read, but
> the calculation was not afected at all.
>
> Is there a receipt not included in the guide, to change the default values
> efficientely,
>
> Thanks a lot
> MARTA
>
> --
> Professor
> Marta Ferraro
> Physics Department
> FCE. y N, Universidad de Buenos Aires
> (1428)Ciudad Universitaria-Pab. I
> www.df.uba.ar/users/ferraro
> e-mail:ferraro at df.uba.ar
> subscribe ATMOL (LISTA DE LA DIVISION FISICA ATOMICA Y MOLECULAR)
> http://www.df.uba.ar/mailman/listinfo/atmol
> -------------- next part --------------
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> URL:  
> http://www.democritos.it/pipermail/pw_forum/attachments/20120612/f939de73/attachment.html
>
> ------------------------------
>
> Message: 2
> Date: Tue, 12 Jun 2012 21:43:25 +0200
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] CRYSTAl optimization
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <96EED408-0D27-436B-AE33-3BEF8821B094 at democritos.it>
> Content-Type: text/plain; charset=US-ASCII; format=flowed
>
> On Jun 12, 2012, at 19:04 , MARTA FERRARO wrote:
>
>> I have problems to optimise a CRYSTAL Structure with 220 atoms
>
> optimise with what code? CRYSTAL?
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>
>
> ------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> End of Pw_forum Digest, Vol 60, Issue 19
> ****************************************




From lover_ofiraq at yahoo.com  Wed Jun 13 16:29:14 2012
From: lover_ofiraq at yahoo.com (dd ddd)
Date: Wed, 13 Jun 2012 07:29:14 -0700 (PDT)
Subject: [Pw_forum] help
Message-ID: <1339597754.66329.YahooMailNeo@web161701.mail.bf1.yahoo.com>

Hello all
?
I am a?Ph. D?student at the stage of research and my research?about photonic crystall fiber.?I use?plane wave expansion method and has got some open code, 
But I want to find? light? dispersion?curves? within the fiber,?and I need?help to find it,
?
I hope that there will be a special code for this purpose I will be thankful for each one how send any information beneficial to me and I will wait to respond quic
kly ..
?
Thanks a lot
?
?
Huda M.
Physics Department
Iraq/ Mosul
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From janette.wong at mail.utoronto.ca  Wed Jun 13 22:06:10 2012
From: janette.wong at mail.utoronto.ca (Janet Wong)
Date: Wed, 13 Jun 2012 20:06:10 +0000
Subject: [Pw_forum] vdw-DF study for calcium decorated graphene
Message-ID: <6D3C4797C791254CB5D576BF880C82A62200B6DB@SN2PRD0310MB394.namprd03.prod.outlook.com>

Dear QE users,

I am currently trying to calculate the adsorption energy of hydrogen on calcium decorated graphene using the van der Waals functional. However, I could not obtain convergence for my system. Prior to this, I calculated the adsorption energy of hydrogen on the calcium decorated graphene sheet with pbe pseudopotential using the 'relax' calculation. The adsorption energy calculated from this latter case was in agreement with another study conducted on the same system. Then I used the final coordinates of the relaxed structure, and plugged it into the new input file for the van der Waals functional case and for some reason the calcium atom and the hydrogen molecules moved further away from the graphene sheet and the total energy of the system did not converge. I assumed that the relaxed structure obtained from the pbe pseudopotential case would have been similar to the relax structure of the van der Waals functional case. But this does not seem to be true according to my output file. Does anyone have any suggestions as to what I did incorrectly and how I should fix this? Please see below for my input file for the vdW-DF case.

 &control
    prefix='6C_2Ca_4H2_30'
    calculation='relax'
    outdir = './out'
    pseudo_dir = '/RQexec/wongjane/graphene/pseudo/'
    forc_conv_thr=8D-4,
/
 &system
    ibrav=4,
    celldm(1)=8.0529,
    celldm(3)=5.8666,
    nat=16, ntyp=3,
    ecutwfc=30, ecutrho=300
    occupations='smearing', smearing='methfessel-paxton', degauss=0.02
    input_dft='vdW-DF',
 /
 &electrons
    mixing_mode='local-TF',
    mixing_beta=0.3,
    diagonalization='cg',
    conv_thr=0.000007,
 /
 &ions
    ion_dynamics='bfgs'
 /
ATOMIC_SPECIES
 C 12.01  C.pbe-van_bm.UPF
 Ca 40.078  Ca.pbe-nsp-van.UPF
 H 1.01 H.pbe-van_bm.UPF
ATOMIC_POSITIONS crystal
H        0.170968317   0.296757710   0.354542022
H        0.280193454   0.194532821   0.355976475
H        0.678887709   0.805195324   0.357509777
H        0.781228558   0.696564044   0.358999571
Ca       0.500714949   0.500950804   0.272750072
C        0.829674303   0.498485404   0.179808930
C        0.496741650   0.831404416   0.179746906
C        0.163637826   0.165386133   0.179821371
C        0.163804328   0.498448431   0.179774763
C        0.496730502   0.165514945   0.179840143
C        0.829848249   0.831571577   0.179766791
Ca       0.500677466   0.501116785   0.086856861
H        0.170992960   0.296734966   0.005052814
H        0.280192056   0.194484391   0.003625759
H        0.678910890   0.805180269   0.002106836
H        0.781279186   0.696574936   0.000615775
K_POINTS automatic
 8 8 1 1 1 1


Thank you all in advance.

Regards,
Janet Wong
Graduate Student
University of Toronto
Canada
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From hamid.rasekhoon at gmail.com  Thu Jun 14 13:40:23 2012
From: hamid.rasekhoon at gmail.com (hamid hasanzadeh)
Date: Thu, 14 Jun 2012 16:10:23 +0430
Subject: [Pw_forum] piezoelectricity
In-Reply-To: <CAMC_hupyUbmta+-YYOqTwuRo4vQFK9nk6vC2fxzFqGtYB=ShvQ@mail.gmail.com>
References: <CAMC_hupyUbmta+-YYOqTwuRo4vQFK9nk6vC2fxzFqGtYB=ShvQ@mail.gmail.com>
Message-ID: <CAMC_huo4h9X3vxdgREwWZu0W4k3y0S+52itgY51uqF09RGP=AA@mail.gmail.com>

hello dear all
I am working on piezoelectricity properties of materials
I runed example 10 in quantum espresso but i am not Purpose of  some
parameters in input and output files.
I get the value of born effective charge (for the all atoms PbTio3).
1-what is the meaning of the berry phase in output of PbTio3?
2-Can i get components of berry phase related to piezoelectric
constant? what i put in input of PbTiO3?

HAMID HASSANZADEH
M.Sc STUDENT OF Iran

From baroni at sissa.it  Thu Jun 14 20:03:19 2012
From: baroni at sissa.it (Stefano Baroni)
Date: Thu, 14 Jun 2012 20:03:19 +0200
Subject: [Pw_forum] help
In-Reply-To: <1339597754.66329.YahooMailNeo@web161701.mail.bf1.yahoo.com>
References: <1339597754.66329.YahooMailNeo@web161701.mail.bf1.yahoo.com>
Message-ID: <CAB7908C-1E4E-45C7-8930-E4E8B291632E@sissa.it>

Not here, I am afraid. Good luck. Stefano

On Jun 13, 2012, at 4:29 PM, dd ddd wrote:

> Hello all
>  
> I am a Ph. D student at the stage of research and my research about photonic crystall fiber. I use plane wave expansion method and has got some open code,
> But I want to find  light  dispersion curves  within the fiber, and I need help to find it,
>  
> I hope that there will be a special code for this purpose I will be thankful for each one how send any information beneficial to me and I will wait to respond quic
> kly ..
>  
> Thanks a lot
>  
>  
> Huda M.
> Physics Department
> Iraq/ Mosul
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

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

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

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From d.tiana at bath.ac.uk  Thu Jun 14 23:46:07 2012
From: d.tiana at bath.ac.uk (Davide Tiana)
Date: Thu, 14 Jun 2012 22:46:07 +0100
Subject: [Pw_forum] wanT download
Message-ID: <20120614224607.Horde.DiWoPVLxr25P2lufq8nUP3A@webmail.bath.ac.uk>

Dear all,
Although not strictly related to QE forum there are probably other  
people like me that wonder why the link of wanT does not work.It seems  
that http://www.wannier-transport.org/ has some restricted acces (or  
maybe it doesn't exhist anymore).
I don't really need that program but I was curious to try it.

Bye



From gkucukdalyan at gmail.com  Fri Jun 15 05:30:03 2012
From: gkucukdalyan at gmail.com (Gulcin Tetiker)
Date: Thu, 14 Jun 2012 23:30:03 -0400
Subject: [Pw_forum] Plotting Band Structure by using Xmgrace
Message-ID: <9D4FE2FD-F16E-47F2-A6A6-58755245E1A1@gmail.com>

Hi All, 

I am trying to plot the band structure by using xmgrace and could not figure out how to draw a horizontal fermi energy line, and also i would like to label c axis by using high-symmetry points. Could someone please help me?

Gulcin 

From d.tiana at bath.ac.uk  Fri Jun 15 12:07:40 2012
From: d.tiana at bath.ac.uk (Davide Tiana)
Date: Fri, 15 Jun 2012 11:07:40 +0100
Subject: [Pw_forum] CRYSTAL OPTIMISATION
In-Reply-To: <mailman.1.1339746071.10889.pw_forum@pwscf.org>
References: <mailman.1.1339746071.10889.pw_forum@pwscf.org>
Message-ID: <20120615110740.Horde.p6UeF1Lxr25P2wlsnF_XKdA@webmail.bath.ac.uk>

Dear Marta,
I am not really expert in solid state and plane-wave calc (I've  
started making   plane wave calc few months ago), anyway here some  
comments that I hope could help you.

you are optimising the cell parameters. Did you previously optimise  
the atomic position?
Anyway, checking your output it seems that the 1st system, could  
probably converge in few steps (so run it again starting from the last  
point)

"
chpc-aw7:Downloads davidetiana$ grep "enthalpy old"  
CristalXX.vcrelax.pbe_6-60-500.out
      enthalpy old            =   -2073.6107364912 Ry
      enthalpy old            =   -2075.4476327812 Ry
      enthalpy old            =   -2075.8476883991 Ry
      enthalpy old            =   -2075.9872095194 Ry
      enthalpy old            =   -2076.0338351603 Ry
      enthalpy old            =   -2076.0481135064 Ry
      enthalpy old            =   -2076.0609253277 Ry
      enthalpy old            =   -2076.0737452991 Ry
      enthalpy old            =   -2076.0836740723 Ry
      enthalpy old            =   -2076.0866052168 Ry
      enthalpy old            =   -2076.0888066767 Ry
      enthalpy old            =   -2076.0912973209 Ry
chpc-aw7:Downloads davidetiana$ grep volume CristalXX.vcrelax.pbe_6-60-500.out
      unit-cell volume          =   15197.3430 (a.u.)^3
      new unit-cell volume =  15854.52474 a.u.^3 (  2349.39814 Ang^3 )
      new unit-cell volume =  16243.99458 a.u.^3 (  2407.11162 Ang^3 )
      new unit-cell volume =  16142.99843 a.u.^3 (  2392.14553 Ang^3 )
      new unit-cell volume =  15959.34517 a.u.^3 (  2364.93093 Ang^3 )
      new unit-cell volume =  15912.47810 a.u.^3 (  2357.98594 Ang^3 )
      new unit-cell volume =  15875.48556 a.u.^3 (  2352.50422 Ang^3 )
      new unit-cell volume =  15780.27042 a.u.^3 (  2338.39479 Ang^3 )
      new unit-cell volume =  15598.61538 a.u.^3 (  2311.47629 Ang^3 )
      new unit-cell volume =  15524.64761 a.u.^3 (  2300.51540 Ang^3 )
      new unit-cell volume =  15493.58732 a.u.^3 (  2295.91274 Ang^3 )
      new unit-cell volume =  15439.91245 a.u.^3 (  2287.95894 Ang^3 )
      new unit-cell volume =  15387.53554 a.u.^3 (  2280.19748 Ang^3 )
      new unit-cell volume =  15346.52555 a.u.^3 (  2274.12043 Ang^3 )
chpc-aw7:Downloads davidetiana$
"

I am a bit less confident with the second one since if the volume as  
in the previous case decrease rapidly, the enthalpy is not (however I  
usually relax the atomic position working with total energy so it can  
be different in this case). However, looking with Xcrysden it seems  
nothing weird happen:
"
chpc-aw7:Downloads davidetiana$ grep "enthalpy old"  
CristalXX.vcrelax.second.pbe_6-60-500.out
      enthalpy old            =   -2076.0940909869 Ry
      enthalpy old            =   -2076.0947666683 Ry
      enthalpy old            =   -2076.0958973172 Ry
      enthalpy old            =   -2076.0966745403 Ry
      enthalpy old            =   -2076.0974062802 Ry
      enthalpy old            =   -2076.0982401038 Ry
      enthalpy old            =   -2076.0993096777 Ry
      enthalpy old            =   -2076.1007114162 Ry
      enthalpy old            =   -2076.1024392593 Ry
      enthalpy old            =   -2076.1042708808 Ry
      enthalpy old            =   -2076.1055118520 Ry
      enthalpy old            =   -2076.1068005511 Ry
      enthalpy old            =   -2076.1081007153 Ry
chpc-aw7:Downloads davidetiana$ grep volume  
CristalXX.vcrelax.second.pbe_6-60-500.out
      unit-cell volume          =   15346.5256 (a.u.)^3
      new unit-cell volume =  15347.63578 a.u.^3 (  2274.28495 Ang^3 )
      new unit-cell volume =  15344.50987 a.u.^3 (  2273.82174 Ang^3 )
      new unit-cell volume =  15338.58618 a.u.^3 (  2272.94394 Ang^3 )
      new unit-cell volume =  15326.37995 a.u.^3 (  2271.13516 Ang^3 )
      new unit-cell volume =  15307.15200 a.u.^3 (  2268.28587 Ang^3 )
      new unit-cell volume =  15275.28713 a.u.^3 (  2263.56399 Ang^3 )
      new unit-cell volume =  15226.01665 a.u.^3 (  2256.26285 Ang^3 )
      new unit-cell volume =  15151.73791 a.u.^3 (  2245.25588 Ang^3 )
      new unit-cell volume =  15040.70206 a.u.^3 (  2228.80207 Ang^3 )
      new unit-cell volume =  14958.62861 a.u.^3 (  2216.64003 Ang^3 )
      new unit-cell volume =  14914.57199 a.u.^3 (  2210.11152 Ang^3 )
      new unit-cell volume =  14876.72700 a.u.^3 (  2204.50347 Ang^3 )
      new unit-cell volume =  14843.89863 a.u.^3 (  2199.63881 Ang^3 )
      new unit-cell volume =  14767.53018 a.u.^3 (  2188.32217 Ang^3 )
chpc-aw7:Downloads davidetiana$
"
The last suggestion is to reduce, at least at first instance, your cut-off.

Concerning this:
>
> 3- do you know if there is a limit on the number of atoms in teh
> conventional cell?
>

This is not strictly related with your problem. You can run it.
I am not a developer but, checking PW routines, I don't think so:

"
read_file.f90:  IF (nat > 0) CALL checkallsym( nat, tau, ityp, nr1, nr2, nr3 )
setup.f90:     IF (nat==0) CALL errore('setup','free electrons: nbnd  
required in input',1)
setup.f90:  IF (nat==0) THEN
"

good luck,
Davide


From andrea.ferretti at nano.cnr.it  Fri Jun 15 12:54:00 2012
From: andrea.ferretti at nano.cnr.it (Andrea Ferretti)
Date: Fri, 15 Jun 2012 12:54:00 +0200 (CEST)
Subject: [Pw_forum] wanT download
Message-ID: <alpine.DEB.2.00.1206151253270.3905@potzie>



Dear Davide,

indeed, the WanT website (http://www.wannier-transport.org/) has been hacked in 
the past weeks (as reported to us by Paolo Giannozzi and Layla). The site has 
been offline for a while, but it is going to be back online very soon. Anyway, 
all released versions of WanT can be downloaded from QE-forge  ( 
http://qe-forge.org/frs/?group_id=45 )

Note some new versions are going to appear very soon (at least v2.3.1 to deal 
with QE-5.0 and a bit later v2.4.0 with new features)

take care
Andrea


> Dear all,
> Although not strictly related to QE forum there are probably other
> people like me that wonder why the link of wanT does not work.It seems
> that http://www.wannier-transport.org/ has some restricted acces (or
> maybe it doesn't exhist anymore).
> I don't really need that program but I was curious to try it.
> 
> Bye
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>

-- 
Andrea Ferretti
S3 Center, Istituto Nanoscienze, CNR
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322;  Skype: andrea_ferretti
URL: http://www.nano.cnr.it


From payam.norouzzadeh at gmail.com  Sat Jun 16 01:45:33 2012
From: payam.norouzzadeh at gmail.com (Payam Norouzzadeh)
Date: Fri, 15 Jun 2012 18:45:33 -0500
Subject: [Pw_forum] Phonon group velocity in different directions
Message-ID: <CAND4gJH0J6KRYd6aofVeT_AEy9-iJMf16Y-Wb-Z30+ftfaLzRw@mail.gmail.com>

Dear QE users

I have a question about calculation of phonon group velocity:
I know that it is the slope of phonon dispersion curves (w versus k) but
how can I calculate phonon group velocity in different directions of a
crystal like in direction of x,y or z?
Is it possible in QE to calculate them seperately and have vx,vy,vz for
phonons?
I appreciate any useful comment.

Best regards,Payam Norouzzadeh
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From baroni at sissa.it  Sat Jun 16 05:57:07 2012
From: baroni at sissa.it (Stefano Baroni)
Date: Sat, 16 Jun 2012 05:57:07 +0200
Subject: [Pw_forum] Phonon group velocity in different directions
In-Reply-To: <CAND4gJH0J6KRYd6aofVeT_AEy9-iJMf16Y-Wb-Z30+ftfaLzRw@mail.gmail.com>
References: <CAND4gJH0J6KRYd6aofVeT_AEy9-iJMf16Y-Wb-Z30+ftfaLzRw@mail.gmail.com>
Message-ID: <F214E0CD-71A3-4AAC-92F8-D3B81244BEFC@sissa.it>

I do not understand the question. Or, at least, it seems to me that you have already given the answer. What's wrong with calculating the slope numerically? Stefano
 
On Jun 16, 2012, at 1:45 AM, Payam Norouzzadeh wrote:

> Dear QE users
> 
> I have a question about calculation of phonon group velocity:
> I know that it is the slope of phonon dispersion curves (w versus k) but  how can I calculate phonon group velocity in different directions of a crystal like in direction of x,y or z?
> Is it possible in QE to calculate them seperately and have vx,vy,vz for phonons?
> I appreciate any useful comment.
> 
> Best regards,Payam Norouzzadeh 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

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

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

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From prasenjit.jnc at gmail.com  Sat Jun 16 08:00:11 2012
From: prasenjit.jnc at gmail.com (Prasenjit Ghosh)
Date: Sat, 16 Jun 2012 11:30:11 +0530
Subject: [Pw_forum] Regarding calculation of nmr spectra using gipaw.x
Message-ID: <CAN3VX3L6YA67KRKSXxC3VxvzU30Mp1Gnb=T+3tqMu97J=TcRHw@mail.gmail.com>

Dear all,

while calculating the nmr spectra using gipaw, is it necessary to use the
paw pseudopotential for all the atoms or is it sufficient if we use the paw
pseudopotential for the element for which we want to calculate the spectra?

With regards,

Prasenjit

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

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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From asubedi at gmail.com  Sun Jun 17 16:36:52 2012
From: asubedi at gmail.com (Alaska Subedi)
Date: Sun, 17 Jun 2012 16:36:52 +0200
Subject: [Pw_forum] electron_phonon="interpolated" with trans=.false. fails
Message-ID: <CAJdU21O_pq_chFHotQGsSxSP_r9Op83fYnhxwoo8UfpMcZo1tQ@mail.gmail.com>

Dear All,


I would like to calculate to phonon calculations on a coarser gird and
then do electron-phonon calculation on a finer grid. However, this
does not seem to be possible anymore in version 5.0. The program
crashes in the elphon subroutine while calling davcio_drho.


Any pointer to fix this error would be greatly appreciated. I have
attached my input files below.

Thanks,
Alaska

$ cat Pt-ep1.scf.in

 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='Pt',
    tprnfor = .true.,
    tstress =.true.,
    pseudo_dir = './pseudo/',
    outdir='./tmp/'
 /
 &system
    ibrav=  2, celldm(1) =7.42, nat=  1, ntyp= 1,
    lspinorb=.true.,
    noncolin=.true.,
    starting_magnetization=0.0,
    occupations='smearing',
    degauss=0.02,
    smearing='mp',
    ecutwfc =30.0,
    ecutrho =250.0,
    la2f = .true.
 /
 &electrons
    mixing_beta = 0.7,
    conv_thr =  1.0d-8
 /
ATOMIC_SPECIES
Pt  0.0    Pt.rel-pz-n-rrkjus.UPF
ATOMIC_POSITIONS
Pt  0.0000000   0.00000000   0.0
K_POINTS AUTOMATIC
  4  4  4  0  0  0


$ cat Pt-ep1.ph.in

phonons of Pt
 &inputph
  amass(1)=195.078,
  prefix='Pt',
  fildvscf='dvscf'
  outdir='./tmp'
  fildyn='ptdyn',
  tr2_ph=1.0d-16,
 /
1.0 0.0 0.0


$ cat Pt-ep1.ep.in

phonons of Pt
 &inputph
  amass(1)=195.078,
  prefix='Pt',
  fildvscf='dvscf'
  outdir='./tmp'
  fildyn='ptdyn',
  tr2_ph=1.0d-16,
  trans=.false.
  electron_phonon='interpolated'
 /
1.0 0.0 0.0

From asubedi at gmail.com  Sun Jun 17 17:52:21 2012
From: asubedi at gmail.com (Alaska Subedi)
Date: Sun, 17 Jun 2012 17:52:21 +0200
Subject: [Pw_forum] electron_phonon="interpolated" with trans=.false.
	fails
In-Reply-To: <CAJdU21O_pq_chFHotQGsSxSP_r9Op83fYnhxwoo8UfpMcZo1tQ@mail.gmail.com>
References: <CAJdU21O_pq_chFHotQGsSxSP_r9Op83fYnhxwoo8UfpMcZo1tQ@mail.gmail.com>
Message-ID: <CAJdU21M_2nWD4qUwhuvTQETTVHnTjy6JL8b-30bw2Ye9MjvGiw@mail.gmail.com>

> The program
> crashes in the elphon subroutine while calling davcio_drho.

It seems the problem is that the arrays int3 and int3_nc (and possibly
others) do not get allocated when trans = .false. as they have now
been removed from allocate_phq.f90.


Alaska

From martin.gmitra at gmail.com  Sun Jun 17 19:18:28 2012
From: martin.gmitra at gmail.com (Martin Gmitra)
Date: Sun, 17 Jun 2012 19:18:28 +0200
Subject: [Pw_forum] d-orbitals in fully relativistic pseudopotential for
 Carbon -- band gap in graphene
Message-ID: <CAG-DMb2BfOOyvVZSNoqCfGU1i-tTO+kqNqTe9b8opTAz8LHg4g@mail.gmail.com>

Dear all,
Could you provide an advice how I can generate fully relativistic
pseudopotential for Carbon which
would include effect of unoccupied d-orbitals?

We have learned [Phys. Rev. B 80, 235431 (2009)] using fully potential
linearized augmented
plane wave techniques (FPLAPW: Wien2k, FLEUR) that spin-orbit coupling
leads to band gap
opening in graphene at K-point of about 24 micro eV. If d-orbitals are
not taken into account
the band gap shrinks below 1 micro eV. The band gap I have obtained by
using QE v5.0 and
generating a fully relativistic pseudopotential with ld1.x for Carbon
atom is 0.96 micro eV, which
agrees well with FPLAPW techniques when d-orbitals are not considered.

Is it possible to generate fully relativistic pseudopotential for
Carbon atom which would include
effects of d-orbitals for spin-orbit coupling induced band gap in graphene?

Best regards,
Martin Gmitra

From lorenzo.paulatto at impmc.upmc.fr  Mon Jun 18 08:50:52 2012
From: lorenzo.paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Mon, 18 Jun 2012 08:50:52 +0200
Subject: [Pw_forum] Regarding calculation of nmr spectra using gipaw.x
In-Reply-To: <CAN3VX3L6YA67KRKSXxC3VxvzU30Mp1Gnb=T+3tqMu97J=TcRHw@mail.gmail.com>
References: <CAN3VX3L6YA67KRKSXxC3VxvzU30Mp1Gnb=T+3tqMu97J=TcRHw@mail.gmail.com>
Message-ID: <CAG+GtJeM7Oxi1G9JfUJCPpOLUocAskLzG-ZaPGYk48QqbHH2jw@mail.gmail.com>

On Sat, Jun 16, 2012 at 8:00 AM, Prasenjit Ghosh <prasenjit.jnc at gmail.com>wrote:

> while calculating the nmr spectra using gipaw, is it necessary to use the
> paw pseudopotential for all the atoms or is it sufficient if we use the paw
> pseudopotential for the element for which we want to calculate the spectra?
>
>
Dear Prasenjit,
I'm quite sure that the latter is true, i.e. only for the atoms whom
spectra you wish to calculate. However, they do not need to be PAW, but
they must include GIPAW data for wavefunction reconstruction. Even if they
are PAW, the keyword use_paw_as_gipaw must have been specified at
generation time in order to have the reconstruction data stored in the file.

If you have some PAW dataset without reconstruction data, it is trivial to
regenerate them with the data. Even if you don't have the ld1.x input file,
all the necessary input variables are in the file's header.

bests

-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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From matteo.calandra at impmc.jussieu.fr  Mon Jun 18 09:56:54 2012
From: matteo.calandra at impmc.jussieu.fr (Matteo Calandra)
Date: Mon, 18 Jun 2012 09:56:54 +0200
Subject: [Pw_forum] electron_phonon="interpolated" with
	trans=.false.	fails
In-Reply-To: <mailman.1.1340005891.1688.pw_forum@pwscf.org>
References: <mailman.1.1340005891.1688.pw_forum@pwscf.org>
Message-ID: <4FDEDF46.1060001@impmc.jussieu.fr>

Dear Alaska,

   if you want to calculate the electron-phonon coupling at a given 
q-point you can use the option 'simple' and this is the old calculation
without linear interpolation over q-points. In the case 'simple', 
everything work by specifying nk1, nk2, nk3 in the phonon run with 
trans=.false. .
In the case you want to carry out the linear interpolation in
arXiv:cond-mat/0504077
the situation is different and I cannot help you too much as I did not
work on this part of the routine.

All the best,

Matteo.


Le 18/06/12 09:51, pw_forum-request at pwscf.org a ?crit :
> Send Pw_forum mailing list submissions to
> 	pw_forum at pwscf.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
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>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
>
>
> Today's Topics:
>
>     1. electron_phonon="interpolated" with trans=.false. fails
>        (Alaska Subedi)
>     2. Re: electron_phonon="interpolated" with trans=.false.	fails
>        (Alaska Subedi)
>     3. d-orbitals in fully relativistic pseudopotential for Carbon
>        -- band gap in graphene (Martin Gmitra)
>     4. Re: Regarding calculation of nmr spectra using gipaw.x
>        (Lorenzo Paulatto)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sun, 17 Jun 2012 16:36:52 +0200
> From: Alaska Subedi<asubedi at gmail.com>
> Subject: [Pw_forum] electron_phonon="interpolated" with trans=.false.
> 	fails
> To: PWSCF Forum<pw_forum at pwscf.org>
> Message-ID:
> 	<CAJdU21O_pq_chFHotQGsSxSP_r9Op83fYnhxwoo8UfpMcZo1tQ at mail.gmail.com>
> Content-Type: text/plain; charset=ISO-8859-1
>
> Dear All,
>
>
> I would like to calculate to phonon calculations on a coarser gird and
> then do electron-phonon calculation on a finer grid. However, this
> does not seem to be possible anymore in version 5.0. The program
> crashes in the elphon subroutine while calling davcio_drho.
>
>
> Any pointer to fix this error would be greatly appreciated. I have
> attached my input files below.
>
> Thanks,
> Alaska
>
> $ cat Pt-ep1.scf.in
>
>   &control
>      calculation = 'scf'
>      restart_mode='from_scratch',
>      prefix='Pt',
>      tprnfor = .true.,
>      tstress =.true.,
>      pseudo_dir = './pseudo/',
>      outdir='./tmp/'
>   /
>   &system
>      ibrav=  2, celldm(1) =7.42, nat=  1, ntyp= 1,
>      lspinorb=.true.,
>      noncolin=.true.,
>      starting_magnetization=0.0,
>      occupations='smearing',
>      degauss=0.02,
>      smearing='mp',
>      ecutwfc =30.0,
>      ecutrho =250.0,
>      la2f = .true.
>   /
>   &electrons
>      mixing_beta = 0.7,
>      conv_thr =  1.0d-8
>   /
> ATOMIC_SPECIES
> Pt  0.0    Pt.rel-pz-n-rrkjus.UPF
> ATOMIC_POSITIONS
> Pt  0.0000000   0.00000000   0.0
> K_POINTS AUTOMATIC
>    4  4  4  0  0  0
>
>
> $ cat Pt-ep1.ph.in
>
> phonons of Pt
>   &inputph
>    amass(1)=195.078,
>    prefix='Pt',
>    fildvscf='dvscf'
>    outdir='./tmp'
>    fildyn='ptdyn',
>    tr2_ph=1.0d-16,
>   /
> 1.0 0.0 0.0
>
>
> $ cat Pt-ep1.ep.in
>
> phonons of Pt
>   &inputph
>    amass(1)=195.078,
>    prefix='Pt',
>    fildvscf='dvscf'
>    outdir='./tmp'
>    fildyn='ptdyn',
>    tr2_ph=1.0d-16,
>    trans=.false.
>    electron_phonon='interpolated'
>   /
> 1.0 0.0 0.0
>
>
> ------------------------------
>
> Message: 2
> Date: Sun, 17 Jun 2012 17:52:21 +0200
> From: Alaska Subedi<asubedi at gmail.com>
> Subject: Re: [Pw_forum] electron_phonon="interpolated" with
> 	trans=.false.	fails
> To: PWSCF Forum<pw_forum at pwscf.org>
> Message-ID:
> 	<CAJdU21M_2nWD4qUwhuvTQETTVHnTjy6JL8b-30bw2Ye9MjvGiw at mail.gmail.com>
> Content-Type: text/plain; charset=ISO-8859-1
>
>> The program
>> crashes in the elphon subroutine while calling davcio_drho.
>
> It seems the problem is that the arrays int3 and int3_nc (and possibly
> others) do not get allocated when trans = .false. as they have now
> been removed from allocate_phq.f90.
>
>
> Alaska
>
>
> ------------------------------
>
> Message: 3
> Date: Sun, 17 Jun 2012 19:18:28 +0200
> From: Martin Gmitra<martin.gmitra at gmail.com>
> Subject: [Pw_forum] d-orbitals in fully relativistic pseudopotential
> 	for Carbon -- band gap in graphene
> To: pw_forum at pwscf.org
> Message-ID:
> 	<CAG-DMb2BfOOyvVZSNoqCfGU1i-tTO+kqNqTe9b8opTAz8LHg4g at mail.gmail.com>
> Content-Type: text/plain; charset=ISO-8859-1
>
> Dear all,
> Could you provide an advice how I can generate fully relativistic
> pseudopotential for Carbon which
> would include effect of unoccupied d-orbitals?
>
> We have learned [Phys. Rev. B 80, 235431 (2009)] using fully potential
> linearized augmented
> plane wave techniques (FPLAPW: Wien2k, FLEUR) that spin-orbit coupling
> leads to band gap
> opening in graphene at K-point of about 24 micro eV. If d-orbitals are
> not taken into account
> the band gap shrinks below 1 micro eV. The band gap I have obtained by
> using QE v5.0 and
> generating a fully relativistic pseudopotential with ld1.x for Carbon
> atom is 0.96 micro eV, which
> agrees well with FPLAPW techniques when d-orbitals are not considered.
>
> Is it possible to generate fully relativistic pseudopotential for
> Carbon atom which would include
> effects of d-orbitals for spin-orbit coupling induced band gap in graphene?
>
> Best regards,
> Martin Gmitra
>
>
> ------------------------------
>
> Message: 4
> Date: Mon, 18 Jun 2012 08:50:52 +0200
> From: Lorenzo Paulatto<lorenzo.paulatto at impmc.upmc.fr>
> Subject: Re: [Pw_forum] Regarding calculation of nmr spectra using
> 	gipaw.x
> To: PWSCF Forum<pw_forum at pwscf.org>
> Message-ID:
> 	<CAG+GtJeM7Oxi1G9JfUJCPpOLUocAskLzG-ZaPGYk48QqbHH2jw at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> On Sat, Jun 16, 2012 at 8:00 AM, Prasenjit Ghosh<prasenjit.jnc at gmail.com>wrote:
>
>> while calculating the nmr spectra using gipaw, is it necessary to use the
>> paw pseudopotential for all the atoms or is it sufficient if we use the paw
>> pseudopotential for the element for which we want to calculate the spectra?
>>
>>
> Dear Prasenjit,
> I'm quite sure that the latter is true, i.e. only for the atoms whom
> spectra you wish to calculate. However, they do not need to be PAW, but
> they must include GIPAW data for wavefunction reconstruction. Even if they
> are PAW, the keyword use_paw_as_gipaw must have been specified at
> generation time in order to have the reconstruction data stored in the file.
>
> If you have some PAW dataset without reconstruction data, it is trivial to
> regenerate them with the data. Even if you don't have the ld1.x input file,
> all the necessary input variables are in the file's header.
>
> bests
>


-- 
* * * *
Matteo Calandra, Directeur de Recherche (DR2)
Institut de Mineralogie et de Physique des Milieux Condenses de Paris
Universite Pierre et Marie Curie, tour 23, 3eme etage, case 115
4 Place Jussieu, 75252 Paris Cedex 05 France
Tel: +33-1-44 27 52 16       Fax: +33-1-44 27 37 85
http://www.impmc.jussieu.fr/~calandra

From prasenjit.jnc at gmail.com  Mon Jun 18 10:18:07 2012
From: prasenjit.jnc at gmail.com (Prasenjit Ghosh)
Date: Mon, 18 Jun 2012 13:48:07 +0530
Subject: [Pw_forum] Regarding calculation of nmr spectra using gipaw.x
In-Reply-To: <CAG+GtJeM7Oxi1G9JfUJCPpOLUocAskLzG-ZaPGYk48QqbHH2jw@mail.gmail.com>
References: <CAN3VX3L6YA67KRKSXxC3VxvzU30Mp1Gnb=T+3tqMu97J=TcRHw@mail.gmail.com>
	<CAG+GtJeM7Oxi1G9JfUJCPpOLUocAskLzG-ZaPGYk48QqbHH2jw@mail.gmail.com>
Message-ID: <CAN3VX3+ZEWG+RO=vbMuQmGn4QRGBkQDJt_x5e2daCSmL3KWN=Q@mail.gmail.com>

Dear Lorenzo,

Thanks for the clarification.

Another question, do we need to relax the geometries again with the PAW
pseudopotential before doing the spectra calculation or a relaxed geometry
obtained using a standard ultrasoft or norm conserving pseudopotential with
the same exchange correlation functional is sufficient?

With regards,

Prasenjit

On 18 June 2012 12:20, Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>wrote:

> On Sat, Jun 16, 2012 at 8:00 AM, Prasenjit Ghosh <prasenjit.jnc at gmail.com>wrote:
>
>> while calculating the nmr spectra using gipaw, is it necessary to use the
>> paw pseudopotential for all the atoms or is it sufficient if we use the paw
>> pseudopotential for the element for which we want to calculate the spectra?
>>
>>
> Dear Prasenjit,
> I'm quite sure that the latter is true, i.e. only for the atoms whom
> spectra you wish to calculate. However, they do not need to be PAW, but
> they must include GIPAW data for wavefunction reconstruction. Even if they
> are PAW, the keyword use_paw_as_gipaw must have been specified at
> generation time in order to have the reconstruction data stored in the file.
>
> If you have some PAW dataset without reconstruction data, it is trivial to
> regenerate them with the data. Even if you don't have the ld1.x input file,
> all the necessary input variables are in the file's header.
>
> bests
>
> --
> Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


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

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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From lorenzo.paulatto at impmc.upmc.fr  Mon Jun 18 10:32:23 2012
From: lorenzo.paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Mon, 18 Jun 2012 10:32:23 +0200
Subject: [Pw_forum] Regarding calculation of nmr spectra using gipaw.x
In-Reply-To: <CAN3VX3+ZEWG+RO=vbMuQmGn4QRGBkQDJt_x5e2daCSmL3KWN=Q@mail.gmail.com>
References: <CAN3VX3L6YA67KRKSXxC3VxvzU30Mp1Gnb=T+3tqMu97J=TcRHw@mail.gmail.com>
	<CAG+GtJeM7Oxi1G9JfUJCPpOLUocAskLzG-ZaPGYk48QqbHH2jw@mail.gmail.com>
	<CAN3VX3+ZEWG+RO=vbMuQmGn4QRGBkQDJt_x5e2daCSmL3KWN=Q@mail.gmail.com>
Message-ID: <CAG+GtJd3+JkiypqAGtZcDUPi7_nj-bR9T5ODCpRTMj-TdHxQzQ@mail.gmail.com>

On Mon, Jun 18, 2012 at 10:18 AM, Prasenjit Ghosh
<prasenjit.jnc at gmail.com>wrote:

> Another question, do we need to relax the geometries again with the PAW
> pseudopotential before doing the spectra calculation or a relaxed geometry
> obtained using a standard ultrasoft or norm conserving pseudopotential with
> the same exchange correlation functional is sufficient?
>
>
To be honest, I do not know and I suspect it depends on many factors. I can
suggest you try doing an scf calculation with  tprnfor=.true. If the forces
are small, you proceed with the xsp calculation, otherwise it may be a good
idea to relax.

bests

-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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From prasenjit.jnc at gmail.com  Mon Jun 18 10:33:13 2012
From: prasenjit.jnc at gmail.com (Prasenjit Ghosh)
Date: Mon, 18 Jun 2012 14:03:13 +0530
Subject: [Pw_forum] Regarding calculation of nmr spectra using gipaw.x
In-Reply-To: <CAG+GtJd3+JkiypqAGtZcDUPi7_nj-bR9T5ODCpRTMj-TdHxQzQ@mail.gmail.com>
References: <CAN3VX3L6YA67KRKSXxC3VxvzU30Mp1Gnb=T+3tqMu97J=TcRHw@mail.gmail.com>
	<CAG+GtJeM7Oxi1G9JfUJCPpOLUocAskLzG-ZaPGYk48QqbHH2jw@mail.gmail.com>
	<CAN3VX3+ZEWG+RO=vbMuQmGn4QRGBkQDJt_x5e2daCSmL3KWN=Q@mail.gmail.com>
	<CAG+GtJd3+JkiypqAGtZcDUPi7_nj-bR9T5ODCpRTMj-TdHxQzQ@mail.gmail.com>
Message-ID: <CAN3VX3+8Q=SxrCt4C-evOSkMPt0CU3Pbmu3SrYVKgQW-n2+8qA@mail.gmail.com>

Thanks a lot Lorenzo.

Prasenjit

On 18 June 2012 14:02, Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr>wrote:

> On Mon, Jun 18, 2012 at 10:18 AM, Prasenjit Ghosh <prasenjit.jnc at gmail.com
> > wrote:
>
>> Another question, do we need to relax the geometries again with the PAW
>> pseudopotential before doing the spectra calculation or a relaxed geometry
>> obtained using a standard ultrasoft or norm conserving pseudopotential with
>> the same exchange correlation functional is sufficient?
>>
>>
> To be honest, I do not know and I suspect it depends on many factors. I
> can suggest you try doing an scf calculation with  tprnfor=.true. If the
> forces are small, you proceed with the xsp calculation, otherwise it may be
> a good idea to relax.
>
> bests
>
> --
> Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


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

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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From spiga.filippo at gmail.com  Mon Jun 18 12:19:36 2012
From: spiga.filippo at gmail.com (Filippo Spiga)
Date: Mon, 18 Jun 2012 18:19:36 +0800
Subject: [Pw_forum] Quantum ESPRESSO 5.0 with GPU-accelerated PWscf
	available for download
Message-ID: <45C28A8A-5FFE-4EFD-9481-4A4DD6532461@gmail.com>

Dear all,

Quantum ESPRESSO 5.0 with GPU-accelerated PWscf (and consequently NEB). There are few differences compared to the version 4.3.2. Details are reported in the README.GPU file. Please send us comments, feedbacks and bugs to q-e-gpgpu at qe-forge.org

The package can be downloaded here: http://qe-forge.org/frs/shownotes.php?release_id=119

*** IMPORTANT NOTE ***: for bug fixing or new features, new packages like this will be built and posted on QE-FORGE. Please do not rely to the SVN repository at the moment.

Old version (4.3.2) have been temporary removed. The packages will be regenerated soon.

Enjoy (-:

Regards,
Filippo

-- 
Mr. Filippo SPIGA, HPC and GPU Technologist <spiga.filippo_at_gmail.com>
website: http://filippospiga.me  ~  skype: filippo.spiga

?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert

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From karandeepster at gmail.com  Mon Jun 18 13:16:57 2012
From: karandeepster at gmail.com (karan deep)
Date: Mon, 18 Jun 2012 16:46:57 +0530
Subject: [Pw_forum] phonon mode symmetry format
Message-ID: <CA+PV1XAxXhkxB6i_iOiRz5bFmHTdpcq1v_XKB-8=09NmE7Pa0A@mail.gmail.com>

my question is just to confirm  the format used to write phonon modes at
end of output files of Ph.x. for some structures
it is
     omega( 25 - 27) =        553.2  [cm-1]   --> T_1u G_15  G_4- I
     omega( 28 - 29) =        588.8  [cm-1]   --> E_g  G_12  G_3+ R
     omega( 30 - 30) =        829.2  [cm-1]   --> A_1g G_1   G_1+ R
here only one Eg line is there

but for some we have Eg and Eg* type thing i.e a why a degenerate frequency
is written two times.what are these eg* Eu* things
     omega( 28 - 29) =        700.2  [cm-1]   --> E_u             I
     omega( 28 - 29) =        700.2  [cm-1]   --> E_u*            I
     omega( 30 - 30) =        780.0  [cm-1]   --> A_g             R
     omega( 22 - 23) =        425.2  [cm-1]   --> E_g             R
     omega( 22 - 23) =        425.2  [cm-1]   --> E_g*            R
also the G symbols are not here

why this is so
Are both correct or there is some mistake in the second one

Karandeep
Research Scholar
Physics Department,
IIT,  Delhi
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From ywg at psc.edu  Mon Jun 18 17:10:15 2012
From: ywg at psc.edu (Yang Wang)
Date: Mon, 18 Jun 2012 11:10:15 -0400
Subject: [Pw_forum] Array out of bound error in set_irr.f90 under
	espresso-5.0/PHonon/PH
Message-ID: <4FDF44D7.1080008@psc.edu>

Dear QE developer,
I am trying to use ph.x of espresso-5.0 to calculate dynamical matrices. 
I encountered an "array out of bound" error at line  223 of source code 
set_irr.f90. Specifically, the value of num_rap_mode(imode) being -1 
causes mode_per_rap(num_rap_mode(imode)) to be out of the lower bound, 
which is 1.
Would you please check the situation when num_rap_mode(imode) is not 
properly updated from its initial value (-1) and let me know how to fix it?
BTW, I am using gfortran, and pw.x works fine.
Thanks,
-Yang

From dalcorso at sissa.it  Mon Jun 18 17:25:53 2012
From: dalcorso at sissa.it (Andrea Dal Corso)
Date: Mon, 18 Jun 2012 17:25:53 +0200
Subject: [Pw_forum] Array out of bound error in set_irr.f90
	under	espresso-5.0/PHonon/PH
In-Reply-To: <4FDF44D7.1080008@psc.edu>
References: <4FDF44D7.1080008@psc.edu>
Message-ID: <1340033153.32510.10.camel@ulisse.cm.sissa.it>

It is difficult to understand why the problem appears in your case
without further information.
However you can skip that part of code by setting search_sym=.false. in
the ph.x input.

HTH,

Andrea

PS: Please provide the input if the system is not too big.

On Mon, 2012-06-18 at 11:10 -0400, Yang Wang wrote:
> Dear QE developer,
> I am trying to use ph.x of espresso-5.0 to calculate dynamical matrices. 
> I encountered an "array out of bound" error at line  223 of source code 
> set_irr.f90. Specifically, the value of num_rap_mode(imode) being -1 
> causes mode_per_rap(num_rap_mode(imode)) to be out of the lower bound, 
> which is 1.
> Would you please check the situation when num_rap_mode(imode) is not 
> properly updated from its initial value (-1) and let me know how to fix it?
> BTW, I am using gfortran, and pw.x works fine.
> Thanks,
> -Yang
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it



From bfazi90 at gmail.com  Mon Jun 18 20:48:32 2012
From: bfazi90 at gmail.com (bf azi)
Date: Mon, 18 Jun 2012 23:18:32 +0430
Subject: [Pw_forum] Error in compiling Quantum-Espresso 5.0-Gpu
Message-ID: <CAC+sowJGAY8vDOcVgujAd6bvATuYbNsXSSN3wLvNJxBy3sP5Yw@mail.gmail.com>

Dear all

My Graphic card is Nvidia-Geforce GT310M with CUDA and I installation
cuda drivers in ubuntu 11.10 and compiling Quantum-Espresso 5.0-Gpu
with this program:

./configure --enable-parallel --enable-openmp   --enable-cuda
--with-gpu-arch=20   --with-cuda-dir=/usr/local/cuda/

but Quantum-Espresso not compiled and show this error:

in /usr/local/cuda//lib64: checking for library containing
cudaGetDeviceCount... -lcudart
in /usr/local/cuda//lib64: checking for library containing cublasInit... no
in /usr/local/cuda//lib64: checking for library containing cufftPlan1d... no
in /usr/lib64/nvidia: checking for library containing cudaGetDeviceCount... no
in /usr/lib64/nvidia: checking for library containing cublasInit... no
in /usr/lib64/nvidia: checking for library containing cufftPlan1d... no
in /usr/local/cuda/lib64: checking for library containing
cudaGetDeviceCount... -lcudart
in /usr/local/cuda/lib64: checking for library containing cublasInit... no
in /usr/local/cuda/lib64: checking for library containing cufftPlan1d... no
configure: error: Please check if CUDA is correctly installed

Please help me

Thanks a lot

From akohlmey at gmail.com  Mon Jun 18 20:58:45 2012
From: akohlmey at gmail.com (Axel Kohlmeyer)
Date: Mon, 18 Jun 2012 14:58:45 -0400
Subject: [Pw_forum] Error in compiling Quantum-Espresso 5.0-Gpu
In-Reply-To: <CAC+sowJGAY8vDOcVgujAd6bvATuYbNsXSSN3wLvNJxBy3sP5Yw@mail.gmail.com>
References: <CAC+sowJGAY8vDOcVgujAd6bvATuYbNsXSSN3wLvNJxBy3sP5Yw@mail.gmail.com>
Message-ID: <CADTmJ6FxzyCTuVMSx45GvK7A+ot_xGjCqrPtpzr-MMLNnOx31A@mail.gmail.com>

On Mon, Jun 18, 2012 at 2:48 PM, bf azi <bfazi90 at gmail.com> wrote:
> Dear all
>
> My Graphic card is Nvidia-Geforce GT310M with CUDA and I installation
> cuda drivers in ubuntu 11.10 and compiling Quantum-Espresso 5.0-Gpu
> with this program:
>
> ./configure --enable-parallel --enable-openmp ? --enable-cuda
> --with-gpu-arch=20 ? --with-cuda-dir=/usr/local/cuda/

according to this web page your GPU only has compute capability 1.2

http://developer.nvidia.com/cuda-gpus

>
> but Quantum-Espresso not compiled and show this error:
>
> in /usr/local/cuda//lib64: checking for library containing
> cudaGetDeviceCount... -lcudart
> in /usr/local/cuda//lib64: checking for library containing cublasInit... no
> in /usr/local/cuda//lib64: checking for library containing cufftPlan1d... no
> in /usr/lib64/nvidia: checking for library containing cudaGetDeviceCount... no
> in /usr/lib64/nvidia: checking for library containing cublasInit... no
> in /usr/lib64/nvidia: checking for library containing cufftPlan1d... no
> in /usr/local/cuda/lib64: checking for library containing
> cudaGetDeviceCount... -lcudart
> in /usr/local/cuda/lib64: checking for library containing cublasInit... no
> in /usr/local/cuda/lib64: checking for library containing cufftPlan1d... no
> configure: error: Please check if CUDA is correctly installed
>
> Please help me

please provide evidence that CUDA *is* correctly installed first.

axel.

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



-- 
Dr. Axel Kohlmeyer
akohlmey at gmail.com ?http://goo.gl/1wk0

College of Science and Technology
Temple University, Philadelphia PA, USA.

From gpagola at df.uba.ar  Tue Jun 19 06:27:03 2012
From: gpagola at df.uba.ar (Gabriel Pagola)
Date: Mon, 18 Jun 2012 21:27:03 -0700 (PDT)
Subject: [Pw_forum] Problem with convergence parameters forc_conv_thr and
	etot_conv_thr
In-Reply-To: <1340078213.58276.YahooMailNeo@web39403.mail.mud.yahoo.com>
References: <1340078213.58276.YahooMailNeo@web39403.mail.mud.yahoo.com>
Message-ID: <1340080023.66735.YahooMailNeo@web39404.mail.mud.yahoo.com>

Dear all,
I am trying
to run an optimization of one crystal system using the keyword ?wc-relax?. 
?
I used the
following values as convergence parameters:
?
? ??forc_conv_thr
= 3.D-2
??? etot_conv_thr=5.0D-1
?
I have put
very ?high? values in order to be sure that the calculations finish in a few
iterations. But, as you can see in the output attached, the QE continues making
iterations although the conditions of convergence are clearly fulfilled.
For example
seeing the total energy in first iterations:
?
!??? total energy????????????? =?? -1159.31135867 Ry
!??? total energy????????????? =?? -1158.59596269 Ry
!??? total energy????????????? =?? -1160.05552255 Ry
!??? total energy????????????? =? ?-1159.98617122 Ry
!??? total energy????????????? =?? -1160.17541568 Ry
!??? total energy????????????? =?? -1160.14018816 Ry
!??? total energy????????????? =?? -1160.22211554 Ry
!??? total energy????????????? =?? -1160.22852050 Ry
!??? total energy??????? ??????=?? -1160.23360361 Ry
!??? total energy????????????? =?? -1160.23596633 Ry
?
The parameter
of convergence etot_conv_thr has been fulfilled since the 7th or the 8th
iteration. The same has happened with the force an forc_conv_thr
?
I don?t
know why this happens. Perhaps I have misunderstood the manual of QE.
?
I have
attached the entire input and output
?
Any help
would be appreciated.? Thank in advance
Gabriel Pagola? ? 

Physics Department
FCE. y N, Universidad de Buenos Aires
(1428)Ciudad Universitaria-Pab. I
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From lorenzo.paulatto at impmc.upmc.fr  Tue Jun 19 08:42:48 2012
From: lorenzo.paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Tue, 19 Jun 2012 08:42:48 +0200
Subject: [Pw_forum] Problem with convergence parameters forc_conv_thr
	and etot_conv_thr
In-Reply-To: <1340080023.66735.YahooMailNeo@web39404.mail.mud.yahoo.com>
References: <1340078213.58276.YahooMailNeo@web39403.mail.mud.yahoo.com>
	<1340080023.66735.YahooMailNeo@web39404.mail.mud.yahoo.com>
Message-ID: <CAG+GtJc2-pmaGAY10eMtQh4ACq1Wr+p3VdgKCJh3AU+Fjq2+TA@mail.gmail.com>

On Tue, Jun 19, 2012 at 6:27 AM, Gabriel Pagola <gpagola at df.uba.ar> wrote:

>  ?wc-relax?.
>

Dear Gabriel,
I know it's childish, but i cannot stop giggling, I hope you were doing
'vc-relax'.


>  But, as you can see in the output attached, the QE continues making
> iterations although the conditions of convergence are clearly fulfilled.
>

To be honest, we cannot see that the force condition is fulfilled; the next
time please post the entire input and output.

Anyway, I'll assume you're right, and recall you that when doing
varable-cell relax (vc-relax) there is also a convergence condition on the
stress tensor. Is it converged?

best regards



-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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From giuseppe.mattioli at ism.cnr.it  Tue Jun 19 10:58:17 2012
From: giuseppe.mattioli at ism.cnr.it (Giuseppe Mattioli)
Date: Tue, 19 Jun 2012 10:58:17 +0200
Subject: [Pw_forum] Problem with convergence parameters forc_conv_thr
	and etot_conv_thr
In-Reply-To: <1340080023.66735.YahooMailNeo@web39404.mail.mud.yahoo.com>
References: <1340078213.58276.YahooMailNeo@web39403.mail.mud.yahoo.com>
	<1340080023.66735.YahooMailNeo@web39404.mail.mud.yahoo.com>
Message-ID: <201206191058.17847.giuseppe.mattioli@ism.cnr.it>


Dear Gabriel

> to run an optimization of one crystal system using the keyword ?wc-relax?.

I suppose you are performing a "vc-relax" calculation instead of a "wc-relax" one, which could be 
something more exotic... You are trying to optimize the lattice parameters of your crystal; some 
additional convergence criteria should be satisfied (e.g., some target pressure...). You may try first 
a simple "relax" calculation, if you want to perform a "fast&clean" run.

HTH

Giuseppe
 
On Tuesday 19 June 2012 06:27:03 Gabriel Pagola wrote:
> Dear all,
> I am trying
> to run an optimization of one crystal system using the keyword ?wc-relax?.
>  
> I used the
> following values as convergence parameters:
>  
>     forc_conv_thr
> = 3.D-2
>     etot_conv_thr=5.0D-1
>  
> I have put
> very ?high? values in order to be sure that the calculations finish in a
> few iterations. But, as you can see in the output attached, the QE
> continues making iterations although the conditions of convergence are
> clearly fulfilled. For example
> seeing the total energy in first iterations:
>  
> !    total energy              =   -1159.31135867 Ry
> !    total energy              =   -1158.59596269 Ry
> !    total energy              =   -1160.05552255 Ry
> !    total energy              =   -1159.98617122 Ry
> !    total energy              =   -1160.17541568 Ry
> !    total energy              =   -1160.14018816 Ry
> !    total energy              =   -1160.22211554 Ry
> !    total energy              =   -1160.22852050 Ry
> !    total energy              =   -1160.23360361 Ry
> !    total energy              =   -1160.23596633 Ry
>  
> The parameter
> of convergence etot_conv_thr has been fulfilled since the 7th or the 8th
> iteration. The same has happened with the force an forc_conv_thr
>  
> I don?t
> know why this happens. Perhaps I have misunderstood the manual of QE.
>  
> I have
> attached the entire input and output
>  
> Any help
> would be appreciated.  Thank in advance
> Gabriel Pagola   
> 
> Physics Department
> FCE. y N, Universidad de Buenos Aires
> (1428)Ciudad Universitaria-Pab. I

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

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

From mourad_fsm at yahoo.fr  Tue Jun 19 11:21:54 2012
From: mourad_fsm at yahoo.fr (debbichi mourad)
Date: Tue, 19 Jun 2012 10:21:54 +0100 (BST)
Subject: [Pw_forum] (no subject)
Message-ID: <1340097714.14650.YahooMailNeo@web29501.mail.ird.yahoo.com>

Dear pwscf users.
How to calculate the formation enthalpy, which command? I can added to the input?
best regards
?
DEBBICHI Mourad
Unit? de Recherche Physique des Solides,99/UR/13-19,
D?partement de Physique, Facult? des Science de Monastir,
Avenue de l'Environnement 5019, Monastir Tunisie.
t?l:+21697487042
mourad_fsm at yahoo.fr
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From pdunne2 at gmail.com  Tue Jun 19 11:55:37 2012
From: pdunne2 at gmail.com (Peter Dunne)
Date: Tue, 19 Jun 2012 11:55:37 +0200
Subject: [Pw_forum] Error in compiling Quantum-Espresso 5.0-Gpu
In-Reply-To: <CADTmJ6FxzyCTuVMSx45GvK7A+ot_xGjCqrPtpzr-MMLNnOx31A@mail.gmail.com>
References: <CAC+sowJGAY8vDOcVgujAd6bvATuYbNsXSSN3wLvNJxBy3sP5Yw@mail.gmail.com>
	<CADTmJ6FxzyCTuVMSx45GvK7A+ot_xGjCqrPtpzr-MMLNnOx31A@mail.gmail.com>
Message-ID: <CAOpdybzzrLnM14W7_pnMNAY68CJ_fVkFaVAA_r50zbFnfcwH5Q@mail.gmail.com>

310M doesn't support double precision (as Fillipo pointed out to me a while
ago) so you can't use phigemm/gpu accelerated pwscf on that graphics card.

Peter Dunne.
IFW Dresden

On 18 June 2012 20:58, Axel Kohlmeyer <akohlmey at gmail.com> wrote:

> On Mon, Jun 18, 2012 at 2:48 PM, bf azi <bfazi90 at gmail.com> wrote:
> > Dear all
> >
> > My Graphic card is Nvidia-Geforce GT310M with CUDA and I installation
> > cuda drivers in ubuntu 11.10 and compiling Quantum-Espresso 5.0-Gpu
> > with this program:
> >
> > ./configure --enable-parallel --enable-openmp   --enable-cuda
> > --with-gpu-arch=20   --with-cuda-dir=/usr/local/cuda/
>
> according to this web page your GPU only has compute capability 1.2
>
> http://developer.nvidia.com/cuda-gpus
>
> >
> > but Quantum-Espresso not compiled and show this error:
> >
> > in /usr/local/cuda//lib64: checking for library containing
> > cudaGetDeviceCount... -lcudart
> > in /usr/local/cuda//lib64: checking for library containing cublasInit...
> no
> > in /usr/local/cuda//lib64: checking for library containing
> cufftPlan1d... no
> > in /usr/lib64/nvidia: checking for library containing
> cudaGetDeviceCount... no
> > in /usr/lib64/nvidia: checking for library containing cublasInit... no
> > in /usr/lib64/nvidia: checking for library containing cufftPlan1d... no
> > in /usr/local/cuda/lib64: checking for library containing
> > cudaGetDeviceCount... -lcudart
> > in /usr/local/cuda/lib64: checking for library containing cublasInit...
> no
> > in /usr/local/cuda/lib64: checking for library containing cufftPlan1d...
> no
> > configure: error: Please check if CUDA is correctly installed
> >
> > Please help me
>
> please provide evidence that CUDA *is* correctly installed first.
>
> axel.
>
> >
> > Thanks a lot
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
> --
> Dr. Axel Kohlmeyer
> akohlmey at gmail.com  http://goo.gl/1wk0
>
> College of Science and Technology
> Temple University, Philadelphia PA, USA.
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Peter Dunne
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From giuseppe.mattioli at ism.cnr.it  Tue Jun 19 12:27:20 2012
From: giuseppe.mattioli at ism.cnr.it (Giuseppe Mattioli)
Date: Tue, 19 Jun 2012 12:27:20 +0200
Subject: [Pw_forum] (no subject)
In-Reply-To: <1340097714.14650.YahooMailNeo@web29501.mail.ird.yahoo.com>
References: <1340097714.14650.YahooMailNeo@web29501.mail.ird.yahoo.com>
Message-ID: <201206191227.21183.giuseppe.mattioli@ism.cnr.it>


Dear Mourad
No special keywords, only a bit of physical chemistry...
Let us suppose we are calculating The formation heat (aka formation enthalpy, DeltaH_f) of wurtzite 
ZnO. First of all, what is it the formation enthalpy? Suppose that we are not very rigorous, we may 
say "the energy gained to form ZnO from Zn and O in their standard state". We may consider therefore 
this chemical process:

Zn(metal)+O2(gas)-->ZnO(wurtzite)

How can we calculate such an energy? Well, all chemical "Delta" quantities are defined as a difference 
between some final state quantity (free energy, enthalpy, ...) and the related initial state 
quantity. If we consider negligible the PV contribution to the above chemical process (H = U+PV), we 
can estimate formation heats as differences of total energies calculated in supercells:

DeltaH_f (ZnO) = E(ZnO) - E(Zn) - E(O2)

You must only be sure that the number of atoms in all the supercells is fully consistent with your 
calculation:

ZnO(wurtzite): 4 atoms (2 ZnO units)
Zn(metal, hcp): 1 atom
O2 molecule: 2 atoms

Your final equation is therefore

DeltaH_f (ZnO) = E(ZnO) - 2*E(Zn) - E(O2)

Modify it according to your purpose...

HTH

Giuseppe


On Tuesday 19 June 2012 11:21:54 debbichi mourad wrote:
> Dear pwscf users.
> How to calculate the formation enthalpy, which command  I can added to the
> input? best regards
>  
> DEBBICHI Mourad
> Unit? de Recherche Physique des Solides,99/UR/13-19,
> D?partement de Physique, Facult? des Science de Monastir,
> Avenue de l'Environnement 5019, Monastir Tunisie.
> t?l:+21697487042
> mourad_fsm at yahoo.fr

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

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

From mourad_fsm at yahoo.fr  Tue Jun 19 13:50:32 2012
From: mourad_fsm at yahoo.fr (debbichi mourad)
Date: Tue, 19 Jun 2012 12:50:32 +0100 (BST)
Subject: [Pw_forum] Re :  (no subject)
In-Reply-To: <201206191227.21183.giuseppe.mattioli@ism.cnr.it>
References: <1340097714.14650.YahooMailNeo@web29501.mail.ird.yahoo.com>
	<201206191227.21183.giuseppe.mattioli@ism.cnr.it>
Message-ID: <1340106632.82145.YahooMailNeo@web29502.mail.ird.yahoo.com>

Thank you Giuseppe

?
DEBBICHI Mourad
Unit? de Recherche Physique des Solides,99/UR/13-19,
D?partement de Physique, Facult? des Science de Monastir,
Avenue de l'Environnement 5019, Monastir Tunisie.
t?l:+21697487042
mourad_fsm at yahoo.fr


________________________________
 De?: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
??: debbichi mourad <mourad_fsm at yahoo.fr>; PWSCF Forum <pw_forum at pwscf.org> 
Envoy? le : Mardi 19 juin 2012 12h27
Objet?: Re: [Pw_forum] (no subject)
 

Dear Mourad
No special keywords, only a bit of physical chemistry...
Let us suppose we are calculating The formation heat (aka formation enthalpy, DeltaH_f) of wurtzite 
ZnO. First of all, what is it the formation enthalpy? Suppose that we are not very rigorous, we may 
say "the energy gained to form ZnO from Zn and O in their standard state". We may consider therefore 
this chemical process:

Zn(metal)+O2(gas)-->ZnO(wurtzite)

How can we calculate such an energy? Well, all chemical "Delta" quantities are defined as a difference 
between some final state quantity (free energy, enthalpy, ...) and the related initial state 
quantity. If we consider negligible the PV contribution to the above chemical process (H = U+PV), we 
can estimate formation heats as differences of total energies calculated in supercells:

DeltaH_f (ZnO) = E(ZnO) - E(Zn) - E(O2)

You must only be sure that the number of atoms in all the supercells is fully consistent with your 
calculation:

ZnO(wurtzite): 4 atoms (2 ZnO units)
Zn(metal, hcp): 1 atom
O2 molecule: 2 atoms

Your final equation is therefore

DeltaH_f (ZnO) = E(ZnO) - 2*E(Zn) - E(O2)

Modify it according to your purpose...

HTH

Giuseppe


On Tuesday 19 June 2012 11:21:54 debbichi mourad wrote:
> Dear pwscf users.
> How to calculate the formation enthalpy, which command? I can added to the
> input? best regards
>? 
> DEBBICHI Mourad
> Unit? de Recherche Physique des Solides,99/UR/13-19,
> D?partement de Physique, Facult? des Science de Monastir,
> Avenue de l'Environnement 5019, Monastir Tunisie.
> t?l:+21697487042
> mourad_fsm at yahoo.fr

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

?  Giuseppe Mattioli? ? ? ? ? ? ? ? ? ? ? ? ? ? 
?  CNR - ISTITUTO DI STRUTTURA DELLA MATERIA? 
?  v. Salaria Km 29,300 - C.P. 10? ? ? ? ? ? ? ? 
?  I 00015 - Monterotondo Stazione (RM)? ? ? ? ? 
?  Tel + 39 06 90672836 - Fax +39 06 90672316? ? 
?  E-mail: <giuseppe.mattioli at ism.cnr.it>
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From mourad_fsm at yahoo.fr  Tue Jun 19 14:10:42 2012
From: mourad_fsm at yahoo.fr (debbichi mourad)
Date: Tue, 19 Jun 2012 13:10:42 +0100 (BST)
Subject: [Pw_forum] Re :  (no subject)
In-Reply-To: <201206191227.21183.giuseppe.mattioli@ism.cnr.it>
References: <1340097714.14650.YahooMailNeo@web29501.mail.ird.yahoo.com>
	<201206191227.21183.giuseppe.mattioli@ism.cnr.it>
Message-ID: <1340107842.82850.YahooMailNeo@web29504.mail.ird.yahoo.com>

Thank you Giuseppe.
How to obtain the total energy E(Zn) and E(O2) ?


?
DEBBICHI Mourad
Unit? de Recherche Physique des Solides,99/UR/13-19,
D?partement de Physique, Facult? des Science de Monastir,
Avenue de l'Environnement 5019, Monastir Tunisie.
t?l:+21697487042
mourad_fsm at yahoo.fr


________________________________
 De?: Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
??: debbichi mourad <mourad_fsm at yahoo.fr>; PWSCF Forum <pw_forum at pwscf.org> 
Envoy? le : Mardi 19 juin 2012 12h27
Objet?: Re: [Pw_forum] (no subject)
 

Dear Mourad
No special keywords, only a bit of physical chemistry...
Let us suppose we are calculating The formation heat (aka formation enthalpy, DeltaH_f) of wurtzite 
ZnO. First of all, what is it the formation enthalpy? Suppose that we are not very rigorous, we may 
say "the energy gained to form ZnO from Zn and O in their standard state". We may consider therefore 
this chemical process:

Zn(metal)+O2(gas)-->ZnO(wurtzite)

How can we calculate such an energy? Well, all chemical "Delta" quantities are defined as a difference 
between some final state quantity (free energy, enthalpy, ...) and the related initial state 
quantity. If we consider negligible the PV contribution to the above chemical process (H = U+PV), we 
can estimate formation heats as differences of total energies calculated in supercells:

DeltaH_f (ZnO) = E(ZnO) - E(Zn) - E(O2)

You must only be sure that the number of atoms in all the supercells is fully consistent with your 
calculation:

ZnO(wurtzite): 4 atoms (2 ZnO units)
Zn(metal, hcp): 1 atom
O2 molecule: 2 atoms

Your final equation is therefore

DeltaH_f (ZnO) = E(ZnO) - 2*E(Zn) - E(O2)

Modify it according to your purpose...

HTH

Giuseppe


On Tuesday 19 June 2012 11:21:54 debbichi mourad wrote:
> Dear pwscf users.
> How to calculate the formation enthalpy, which command? I can added to the
> input? best regards
>? 
> DEBBICHI Mourad
> Unit? de Recherche Physique des Solides,99/UR/13-19,
> D?partement de Physique, Facult? des Science de Monastir,
> Avenue de l'Environnement 5019, Monastir Tunisie.
> t?l:+21697487042
> mourad_fsm at yahoo.fr

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

?  Giuseppe Mattioli? ? ? ? ? ? ? ? ? ? ? ? ? ? 
?  CNR - ISTITUTO DI STRUTTURA DELLA MATERIA? 
?  v. Salaria Km 29,300 - C.P. 10? ? ? ? ? ? ? ? 
?  I 00015 - Monterotondo Stazione (RM)? ? ? ? ? 
?  Tel + 39 06 90672836 - Fax +39 06 90672316? ? 
?  E-mail: <giuseppe.mattioli at ism.cnr.it>
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From giuseppe.mattioli at ism.cnr.it  Tue Jun 19 14:28:26 2012
From: giuseppe.mattioli at ism.cnr.it (Giuseppe Mattioli)
Date: Tue, 19 Jun 2012 14:28:26 +0200
Subject: [Pw_forum] (no subject)
In-Reply-To: <1340107842.82850.YahooMailNeo@web29504.mail.ird.yahoo.com>
References: <1340097714.14650.YahooMailNeo@web29501.mail.ird.yahoo.com>
	<201206191227.21183.giuseppe.mattioli@ism.cnr.it>
	<1340107842.82850.YahooMailNeo@web29504.mail.ird.yahoo.com>
Message-ID: <201206191428.26785.giuseppe.mattioli@ism.cnr.it>


Dear Mourad

> How to obtain the total energy E(Zn) and E(O2) ?

E(Zn) = total energy of a Zn(hcp) unit cell. You have to perform this calculation. 

E(O2) = an O2 molecule in an adequately large cubic supercell. You have to perform this calculation.

Giuseppe

On Tuesday 19 June 2012 14:10:42 debbichi mourad wrote:
> Thank you Giuseppe.
> How to obtain the total energy E(Zn) and E(O2) ?
> 
> 
>  
> DEBBICHI Mourad
> Unit? de Recherche Physique des Solides,99/UR/13-19,
> D?partement de Physique, Facult? des Science de Monastir,
> Avenue de l'Environnement 5019, Monastir Tunisie.
> t?l:+21697487042
> mourad_fsm at yahoo.fr
> 
> 
> ________________________________
>  De : Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> ? : debbichi mourad <mourad_fsm at yahoo.fr>; PWSCF Forum <pw_forum at pwscf.org>
> Envoy? le : Mardi 19 juin 2012 12h27
> Objet : Re: [Pw_forum] (no subject)
> 
> 
> Dear Mourad
> No special keywords, only a bit of physical chemistry...
> Let us suppose we are calculating The formation heat (aka formation
> enthalpy, DeltaH_f) of wurtzite ZnO. First of all, what is it the
> formation enthalpy? Suppose that we are not very rigorous, we may say "the
> energy gained to form ZnO from Zn and O in their standard state". We may
> consider therefore this chemical process:
> 
> Zn(metal)+O2(gas)-->ZnO(wurtzite)
> 
> How can we calculate such an energy? Well, all chemical "Delta" quantities
> are defined as a difference between some final state quantity (free
> energy, enthalpy, ...) and the related initial state quantity. If we
> consider negligible the PV contribution to the above chemical process (H =
> U+PV), we can estimate formation heats as differences of total energies
> calculated in supercells:
> 
> DeltaH_f (ZnO) = E(ZnO) - E(Zn) - E(O2)
> 
> You must only be sure that the number of atoms in all the supercells is
> fully consistent with your calculation:
> 
> ZnO(wurtzite): 4 atoms (2 ZnO units)
> Zn(metal, hcp): 1 atom
> O2 molecule: 2 atoms
> 
> Your final equation is therefore
> 
> DeltaH_f (ZnO) = E(ZnO) - 2*E(Zn) - E(O2)
> 
> Modify it according to your purpose...
> 
> HTH
> 
> Giuseppe
> 
> On Tuesday 19 June 2012 11:21:54 debbichi mourad wrote:
> > Dear pwscf users.
> > How to calculate the formation enthalpy, which command  I can added to
> > the input? best regards
> >
> > 
> >
> > DEBBICHI Mourad
> > Unit? de Recherche Physique des Solides,99/UR/13-19,
> > D?partement de Physique, Facult? des Science de Monastir,
> > Avenue de l'Environnement 5019, Monastir Tunisie.
> > t?l:+21697487042
> > mourad_fsm at yahoo.fr

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

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

From ramzialaya at hotmail.fr  Tue Jun 19 16:04:26 2012
From: ramzialaya at hotmail.fr (ramzi alaya)
Date: Tue, 19 Jun 2012 15:04:26 +0100
Subject: [Pw_forum] =?windows-1256?q?Band_gap_of_AlAs_=28zinc_blende=29=FE?=
Message-ID: <BAY151-W48E3CD1D93B5CC52587F92A3FF0@phx.gbl>



I did the band structure of  AlAs (zinc blende) with two atoms and I found
a indirect gap  (like literature)
Gamma-X. But when I did it with 8 atoms I found direct gap Gamma -Gamma.

Why such a problem occurs?

Thank you for your help
and advice.

This is the
input file for the "nscf" calculation


With TWO ATOMS:


 &control

   
calculation='nscf'

   
restart_mode='from_scratch',

    tstress =
.true.

    tprnfor =
.true.

   
prefix='820-28',

    pseudo_dir =
'/home/test/pseudo/',

   
outdir='/home/test/tp/'

 /

 &system

    ibrav=  2, celldm(1) =10.64, nat=  2, ntyp= 2,

    ecutwfc
=50.0, ecutrho = 200.0, nbnd =8,

 /

 &electrons

   
diagonalization='david'

    conv_thr =
1.0e-7

    mixing_beta
= 0.7

 /

ATOMIC_SPECIES

 al 26.9815  al_pz.upf

 as 74.9216  as_pz.upf

ATOMIC_POSITIONS

 al  0.00 0.00 0.00

 as  0.250 0.250 0.250

K_POINTS

 20

 0.0000  0.5000 
1.0000  1

 0.1000  0.5000 
0.9000  2

 0.2000 
0.5000  0.8000  3

 0.3000 
0.5000  0.7000  4

 0.4000 
0.5000  0.6000  5

 0.5000 
0.5000  0.5000  6

 0.4000 
0.4000  0.4000  7

 0.3000  0.3000 
0.3000  8

 0.1000 
0.1000  0.1000   9 0.0000  0.0000 
0.0000  10

0.0000 
0.0000  0.1000   11

0.0000 
0.0000  0.2000   12

0.0000 
0.0000  0.3000   13

0.0000 
0.0000  0.4000   14

0.0000 
0.0000  0.5000   15

0.0000  0.0000  0.6000  
16

0.0000 
0.0000  0.7000   17

0.0000 
0.0000  0.8000   18

0.0000 
0.0000  0.9000   19

0.0000 
0.0000  1.0000   20

 

and WITH 8 ATOMS:


&control

   
calculation='nscf'

   
restart_mode='from_scratch',

    tstress =
.true.

    tprnfor = .true.

    prefix='820-28',

    pseudo_dir = '/home/test/pseudo/',

    outdir='/home/test/tp/'

 /

 &system

    ibrav= 
1, celldm(1) =10.64, nat=  8,
ntyp= 2,

    ecutwfc =50.0, ecutrho = 200.0, nbnd =32,

 /

 &electrons

    diagonalization='david'

    conv_thr = 1.0e-7

    mixing_beta = 0.7

 /

ATOMIC_SPECIES

 al 26.9815 
al_pz.upf

 as 74.9216 
as_pz.upf

ATOMIC_POSITIONS


al   0.00000000  
0.00000000   0.00000000

al   0.50000000  
0.50000000   0.00000000

al   0.50000000  
0.00000000   0.50000000

al   0.00000000   0.50000000  
0.50000000

as   0.25000000  
0.25000000   0.25000000

as   0.75000000  
0.75000000   0.25000000

as   0.75000000  
0.25000000   0.75000000

as   0.25000000  
0.75000000   0.75000000

K_POINTS

 16

 0.5000 
0.5000  0.5000  1

0.4000  0.4000 
0.4000  2

0.3000  0.3000 
0.3000  3

0.2000  0.2000 
0.2000  4

 

 0.1000 
0.1000  0.1000  5

0.0000  0.0000 
0.0000  6

0.0000  0.0000 
0.1000  7

0.0000  0.0000 
0.2000  8

0.0000  0.0000 
0.3000  9

0.0000  0.0000 
0.4000  10

0.0000  0.0000 
0.5000  11

0.0000  0.1000 
0.5000  12

0.0000  0.2000 
0.5000  13

0.0000  0.3000 
0.5000  14

0.0000  0.4000 
0.5000  15

0.0000  0.5000 
0.5000  16

 

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

Ramzi Alaya

E-mail : ramzialaya at hotmail.fr

Facult? des Sciences de Gab?s, Cit? Erriadh 6072 Gab?s- Tunisie

Unit? de Recherche sur les H?t?ro-Epitaxies et Applications 		 	   		  
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From giuseppe.mattioli at ism.cnr.it  Tue Jun 19 17:00:39 2012
From: giuseppe.mattioli at ism.cnr.it (Giuseppe Mattioli)
Date: Tue, 19 Jun 2012 17:00:39 +0200
Subject: [Pw_forum]
	=?utf-8?q?Band_gap_of_AlAs_=28zinc_blende=29_=E2=80=8F?=
In-Reply-To: <BAY151-W48E3CD1D93B5CC52587F92A3FF0@phx.gbl>
References: <BAY151-W48E3CD1D93B5CC52587F92A3FF0@phx.gbl>
Message-ID: <201206191700.39324.giuseppe.mattioli@ism.cnr.it>


Dear Ramzi
First of all, this question has been posted half a million of times... 

ibrav=  2

ibrav=  1

You are changing the lattice symmetry, thus folding X into Gamma... You should be able to unfold the 
first Brillouin zone of the simple cubic supercell to find again the original AlAs band structure.

HTH

Giuseppe


On Tuesday 19 June 2012 16:04:26 ramzi alaya wrote:
> I did the band structure of  AlAs (zinc blende) with two atoms and I found
> a indirect gap  (like literature)
> Gamma-X. But when I did it with 8 atoms I found direct gap Gamma -Gamma.
> 
> Why such a problem occurs?
> 
> Thank you for your help
> and advice.
> 
> This is the
> input file for the "nscf" calculation
> 
> 
> With TWO ATOMS:
> 
> 
>  &control
> 
> 
> calculation='nscf'
> 
> 
> restart_mode='from_scratch',
> 
>     tstress =
> .true.
> 
>     tprnfor =
> .true.
> 
> 
> prefix='820-28',
> 
>     pseudo_dir =
> '/home/test/pseudo/',
> 
> 
> outdir='/home/test/tp/'
> 
>  /
> 
>  &system
> 
>     ibrav=  2, celldm(1) =10.64, nat=  2, ntyp= 2,
> 
>     ecutwfc
> =50.0, ecutrho = 200.0, nbnd =8,
> 
>  /
> 
>  &electrons
> 
> 
> diagonalization='david'
> 
>     conv_thr =
> 1.0e-7
> 
>     mixing_beta
> = 0.7
> 
>  /
> 
> ATOMIC_SPECIES
> 
>  al 26.9815  al_pz.upf
> 
>  as 74.9216  as_pz.upf
> 
> ATOMIC_POSITIONS
> 
>  al  0.00 0.00 0.00
> 
>  as  0.250 0.250 0.250
> 
> K_POINTS
> 
>  20
> 
>  0.0000  0.5000
> 1.0000  1
> 
>  0.1000  0.5000
> 0.9000  2
> 
>  0.2000
> 0.5000  0.8000  3
> 
>  0.3000
> 0.5000  0.7000  4
> 
>  0.4000
> 0.5000  0.6000  5
> 
>  0.5000
> 0.5000  0.5000  6
> 
>  0.4000
> 0.4000  0.4000  7
> 
>  0.3000  0.3000
> 0.3000  8
> 
>  0.1000
> 0.1000  0.1000   9 0.0000  0.0000
> 0.0000  10
> 
> 0.0000
> 0.0000  0.1000   11
> 
> 0.0000
> 0.0000  0.2000   12
> 
> 0.0000
> 0.0000  0.3000   13
> 
> 0.0000
> 0.0000  0.4000   14
> 
> 0.0000
> 0.0000  0.5000   15
> 
> 0.0000  0.0000  0.6000
> 16
> 
> 0.0000
> 0.0000  0.7000   17
> 
> 0.0000
> 0.0000  0.8000   18
> 
> 0.0000
> 0.0000  0.9000   19
> 
> 0.0000
> 0.0000  1.0000   20
> 
> 
> 
> and WITH 8 ATOMS:
> 
> 
> &control
> 
> 
> calculation='nscf'
> 
> 
> restart_mode='from_scratch',
> 
>     tstress =
> .true.
> 
>     tprnfor = .true.
> 
>     prefix='820-28',
> 
>     pseudo_dir = '/home/test/pseudo/',
> 
>     outdir='/home/test/tp/'
> 
>  /
> 
>  &system
> 
>     ibrav=
> 1, celldm(1) =10.64, nat=  8,
> ntyp= 2,
> 
>     ecutwfc =50.0, ecutrho = 200.0, nbnd =32,
> 
>  /
> 
>  &electrons
> 
>     diagonalization='david'
> 
>     conv_thr = 1.0e-7
> 
>     mixing_beta = 0.7
> 
>  /
> 
> ATOMIC_SPECIES
> 
>  al 26.9815
> al_pz.upf
> 
>  as 74.9216
> as_pz.upf
> 
> ATOMIC_POSITIONS
> 
> 
> al   0.00000000
> 0.00000000   0.00000000
> 
> al   0.50000000
> 0.50000000   0.00000000
> 
> al   0.50000000
> 0.00000000   0.50000000
> 
> al   0.00000000   0.50000000
> 0.50000000
> 
> as   0.25000000
> 0.25000000   0.25000000
> 
> as   0.75000000
> 0.75000000   0.25000000
> 
> as   0.75000000
> 0.25000000   0.75000000
> 
> as   0.25000000
> 0.75000000   0.75000000
> 
> K_POINTS
> 
>  16
> 
>  0.5000
> 0.5000  0.5000  1
> 
> 0.4000  0.4000
> 0.4000  2
> 
> 0.3000  0.3000
> 0.3000  3
> 
> 0.2000  0.2000
> 0.2000  4
> 
> 
> 
>  0.1000
> 0.1000  0.1000  5
> 
> 0.0000  0.0000
> 0.0000  6
> 
> 0.0000  0.0000
> 0.1000  7
> 
> 0.0000  0.0000
> 0.2000  8
> 
> 0.0000  0.0000
> 0.3000  9
> 
> 0.0000  0.0000
> 0.4000  10
> 
> 0.0000  0.0000
> 0.5000  11
> 
> 0.0000  0.1000
> 0.5000  12
> 
> 0.0000  0.2000
> 0.5000  13
> 
> 0.0000  0.3000
> 0.5000  14
> 
> 0.0000  0.4000
> 0.5000  15
> 
> 0.0000  0.5000
> 0.5000  16
> 
> 
> 
> ***********************************************************
> 
> Ramzi Alaya
> 
> E-mail : ramzialaya at hotmail.fr
> 
> Facult? des Sciences de Gab?s, Cit? Erriadh 6072 Gab?s- Tunisie
> 
> Unit? de Recherche sur les H?t?ro-Epitaxies et Applications

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

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

From dalcorso at sissa.it  Tue Jun 19 19:10:45 2012
From: dalcorso at sissa.it (Andrea Dal Corso)
Date: Tue, 19 Jun 2012 19:10:45 +0200
Subject: [Pw_forum] electron_phonon="interpolated" with
	trans=.false.	fails
In-Reply-To: <CAJdU21M_2nWD4qUwhuvTQETTVHnTjy6JL8b-30bw2Ye9MjvGiw@mail.gmail.com>
References: <CAJdU21O_pq_chFHotQGsSxSP_r9Op83fYnhxwoo8UfpMcZo1tQ@mail.gmail.com>
	<CAJdU21M_2nWD4qUwhuvTQETTVHnTjy6JL8b-30bw2Ye9MjvGiw@mail.gmail.com>
Message-ID: <1340125845.32510.27.camel@ulisse.cm.sissa.it>

Thank you for reporting this. Actually the problem was there since
espresso-4.2.0. I have now corrected the svn version.

Andrea


On Sun, 2012-06-17 at 17:52 +0200, Alaska Subedi wrote:
> > The program
> > crashes in the elphon subroutine while calling davcio_drho.
> 
> It seems the problem is that the arrays int3 and int3_nc (and possibly
> others) do not get allocated when trans = .false. as they have now
> been removed from allocate_phq.f90.
> 
> 
> Alaska
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it



From xiaodong.li_1986 at hotmail.com  Tue Jun 19 23:58:18 2012
From: xiaodong.li_1986 at hotmail.com (=?gb2312?B?wO7P/rar?=)
Date: Wed, 20 Jun 2012 05:58:18 +0800
Subject: [Pw_forum] about environment dielectric constant
In-Reply-To: <mailman.3384.1340114670.9401.pw_forum@pwscf.org>
References: <mailman.3384.1340114670.9401.pw_forum@pwscf.org>
Message-ID: <BLU152-W29214A874536B558B19F5BA0FF0@phx.gbl>


Hi,

Can we set up some environment dielectric constant instead of vacuum?
For example, we want to calculate the electron-phonon interaction for a thin film sandwiched by dielectric materials.
Shall we just artificially multiply the vacuum permittivity by the relative dielectric constant? Is this reasonable?
Thanks very much.

regards,
Xiaodong Li
ECE Department
NCSU, US
 		 	   		  
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From gkucukdalyan at gmail.com  Wed Jun 20 03:53:42 2012
From: gkucukdalyan at gmail.com (Gulcin Tetiker)
Date: Tue, 19 Jun 2012 21:53:42 -0400
Subject: [Pw_forum] Charge Density calculation
Message-ID: <47B1914A-D667-4804-A972-414F818D201C@gmail.com>

Hi All, 

I am trying to plot charge density by using xcrysden. I am loading quantum espresso .xsf output files to the software, but only thing i am seeing is unit cell structure not the charge density. 

what can be the problem?

Thanks,

Gulcin 

From lorenzo.paulatto at impmc.upmc.fr  Wed Jun 20 08:39:10 2012
From: lorenzo.paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Wed, 20 Jun 2012 08:39:10 +0200
Subject: [Pw_forum] Charge Density calculation
In-Reply-To: <47B1914A-D667-4804-A972-414F818D201C@gmail.com>
References: <47B1914A-D667-4804-A972-414F818D201C@gmail.com>
Message-ID: <CAG+GtJezOw8NvHGs+KtMz_mzJXjiipiW2MWbm3dxrX5Gg5jq+w@mail.gmail.com>

On Wed, Jun 20, 2012 at 3:53 AM, Gulcin Tetiker <gkucukdalyan at gmail.com>wrote:

> what can be the problem?
>


Dear Gulcin,
speaking this is an xcrysden question, the answer is in the xcrysden
documentation: <http://www.xcrysden.org/doc/density.html>

best regards

-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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From naunidh.virk at epfl.ch  Wed Jun 20 10:49:35 2012
From: naunidh.virk at epfl.ch (Virk Naunidh)
Date: Wed, 20 Jun 2012 08:49:35 +0000
Subject: [Pw_forum] projwfc.x error with spin orbit
Message-ID: <0E3DA6ECF4339740818B80DE9606B482051887D9@REXMF.intranet.epfl.ch>

Dear Users,

We are trying to project the wavefunction for a series of slab systems with spin orbit using projwfc.x, however for a certain number of those systems the calculation did not work and we were presented with the following error message:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from d_matrix_so : error #         2
     D_S (j=1/2) for this symmetry operation is not unitary
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

We are using Quantum Epsresso 4.3.2. An example of an input for one those erroneous systems is given below:

 &system
    ibrav           =  0,
    celldm(1)       =  7.8957989573,
    nat             =  24,
    ntyp            =  2,
    ecutwfc         =  35.0,
    occupations     =  'smearing',
    degauss         =  0.001,
    noncolin        =  .true.,
    lspinorb        =  .true.,
/
 &electrons
    mixing_beta     = 0.2
    conv_thr        = 1.0d-6
 /
 &ions
 /
CELL_PARAMETERS hexagonal
  1.000000   0.000000     0.000000
  0.000000   7.000000     0.000000
  0.000000   0.5773502692 2.2848213861
ATOMIC_SPECIES
 Bi   208.98038  Bi_MT_PBE.UPF
 Se   78.96      Se_MT_PBE.UPF
ATOMIC_POSITIONS alat
Bi  1.5000002   1.3927401  -0.4172095
Se  0.5000000   0.8596046  -0.0025871
Bi  0.9999998   1.1456172   0.3979911
Se  1.5000002   1.4403302   0.8176110
Se  1.4999998   1.9978201  -0.8237489
Bi  2.0000002   2.3128868  -0.4907826
Se  1.0000000   1.7009602   0.0102253
Bi  1.4999998   2.0232505   0.5077131
Se  2.0000002   2.3282839   0.8644068
Se  1.9999998   2.8830706  -0.8451747
Bi  2.5000002   3.1697822  -0.4495653
Se  1.5000000   2.5939459   0.0033970
Bi  1.9999998   2.8923956   0.4495653
Se  2.5000002   3.1791072   0.8451747
Se  2.4999998   3.7338939  -0.8644068
Bi  3.0000002   4.0389273  -0.5077131
Se  2.0000000   3.4682319  -0.0033970
Bi  2.4999998   3.7492910   0.4907826
Se  3.0000002   4.0643577   0.8237489
Se  2.9999998   4.6218477  -0.8176110
Bi  3.5000002   4.9165606  -0.3979911
Se  2.5000000   4.3612177  -0.0102253
Bi  2.9999998   4.6694378   0.4172095
Se  3.0000000   5.2025732   0.0025871
K_POINTS automatic
4 1 2 0 0 0

Does anyone have any suggestion as to why we are presented with this error message?

Regards,

--
Naunidh Virk
EPFL, ITP, Lausanne, CH.
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From lorenzo.paulatto at impmc.upmc.fr  Wed Jun 20 11:05:27 2012
From: lorenzo.paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Wed, 20 Jun 2012 11:05:27 +0200
Subject: [Pw_forum] projwfc.x error with spin orbit
In-Reply-To: <0E3DA6ECF4339740818B80DE9606B482051887D9@REXMF.intranet.epfl.ch>
References: <0E3DA6ECF4339740818B80DE9606B482051887D9@REXMF.intranet.epfl.ch>
Message-ID: <CAG+GtJeM8QTc630XMMk4TDyKgtD5w_wG6VPHsAtvpPME5RBYaQ@mail.gmail.com>

On Wed, Jun 20, 2012 at 10:49 AM, Virk Naunidh <naunidh.virk at epfl.ch> wrote:

>  Dear Users,
>
> We are trying to project the wavefunction for a series of slab systems
> with spin orbit using projwfc.x, however for a certain number of those
> systems the calculation did not work and we were presented with the
> following error message:
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from d_matrix_so : error #         2
>      D_S (j=1/2) for this symmetry operation is not unitary
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
Dear Virk,
the epsilon used to test for unitarity is very small. Maybe the matrix is
indeed unitary but some numerical noise make it looks like it's not. The
fact that your system is a slab with plenty of vacuum, and has low symmetry
may also contribute. The fact that it only happens for some systems suggest
that it is caused by numerical noise. It may also suggest that your
calculation is not completely converged wrt the wfc cutoff.

Try to open PP/src/d_matrix_so.f90 and at line 42 change
  REAL(DP), PARAMETER :: eps = 1.0d-9
to something a bit larger. I.e. 1.d-8

It may also be a good idea to go down to line 282 and following to have the
variable "capel" printed on output, which would give you an idea of how
much non-unitary the matrix is.

If these suggestions do not solve the problem, please come back with more
details, if the do, please confirm.

bests


-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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From naunidh.virk at epfl.ch  Wed Jun 20 16:12:11 2012
From: naunidh.virk at epfl.ch (Virk Naunidh)
Date: Wed, 20 Jun 2012 14:12:11 +0000
Subject: [Pw_forum] projwfc.x error with spin orbit
In-Reply-To: <DB4513A6DE1EE74699346A700D0DCC8F0566175E@REXMF.intranet.epfl.ch>
References: <0E3DA6ECF4339740818B80DE9606B482051887D9@REXMF.intranet.epfl.ch>,
	<CAG+GtJeM8QTc630XMMk4TDyKgtD5w_wG6VPHsAtvpPME5RBYaQ@mail.gmail.com>,
	<DB4513A6DE1EE74699346A700D0DCC8F0566175E@REXMF.intranet.epfl.ch>
Message-ID: <0E3DA6ECF4339740818B80DE9606B48205188801@REXMF.intranet.epfl.ch>

Dear Lorenzo,

Thanks for your help. We tried your suggestion.

We find that prior to crashing the capel variable is much higher than 1d-9 (1.58024691358025 for the case we tested).

I guess this means that the matrix is not unitary. Do you have any other suggestions?

Kind regards,
--
Naunidh Virk
EPFL, ITP, Lausanne, CH.

________________________________________
De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part de Lorenzo Paulatto [lorenzo.paulatto at impmc.upmc.fr]
Date d'envoi : mercredi 20 juin 2012 11:05
? : PWSCF Forum
Objet : Re: [Pw_forum] projwfc.x error with spin orbit

On Wed, Jun 20, 2012 at 10:49 AM, Virk Naunidh <naunidh.virk at epfl.ch<mailto:naunidh.virk at epfl.ch>> wrote:
Dear Users,

We are trying to project the wavefunction for a series of slab systems with spin orbit using projwfc.x, however for a certain number of those systems the calculation did not work and we were presented with the following error message:

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from d_matrix_so : error #         2
     D_S (j=1/2) for this symmetry operation is not unitary
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


Dear Virk,
the epsilon used to test for unitarity is very small. Maybe the matrix is indeed unitary but some numerical noise make it looks like it's not. The fact that your system is a slab with plenty of vacuum, and has low symmetry may also contribute. The fact that it only happens for some systems suggest that it is caused by numerical noise. It may also suggest that your calculation is not completely converged wrt the wfc cutoff.

Try to open PP/src/d_matrix_so.f90 and at line 42 change
  REAL(DP), PARAMETER :: eps = 1.0d-9
to something a bit larger. I.e. 1.d-8

It may also be a good idea to go down to line 282 and following to have the variable "capel" printed on output, which would give you an idea of how much non-unitary the matrix is.

If these suggestions do not solve the problem, please come back with more details, if the do, please confirm.

bests


--
Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05


From giannozz at democritos.it  Wed Jun 20 16:33:05 2012
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Wed, 20 Jun 2012 16:33:05 +0200
Subject: [Pw_forum] projwfc.x error with spin orbit
In-Reply-To: <0E3DA6ECF4339740818B80DE9606B48205188801@REXMF.intranet.epfl.ch>
References: <0E3DA6ECF4339740818B80DE9606B482051887D9@REXMF.intranet.epfl.ch>
	, <CAG+GtJeM8QTc630XMMk4TDyKgtD5w_wG6VPHsAtvpPME5RBYaQ@mail.gmail.com>
	, <DB4513A6DE1EE74699346A700D0DCC8F0566175E@REXMF.intranet.epfl.ch>
	<0E3DA6ECF4339740818B80DE9606B48205188801@REXMF.intranet.epfl.ch>
Message-ID: <1340202785.22601.1.camel@fe12lx.fisica.uniud.it>

On Wed, 2012-06-20 at 14:12 +0000, Virk Naunidh wrote:

> I guess this means that the matrix is not unitary. Do you have any other suggestions?

can you reproduce the error on a different machine, number of processors, 
serial vs parallel compilation ?

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



From giovanni.pizzi at epfl.ch  Wed Jun 20 17:46:37 2012
From: giovanni.pizzi at epfl.ch (Giovanni Pizzi)
Date: Wed, 20 Jun 2012 17:46:37 +0200
Subject: [Pw_forum] unexpected force_symmorphic behavior with explicit k grid
Message-ID: <4FE1F05D.603@epfl.ch>

Dear QE developers,
I was using the force_symmorphic flag of pw.x.

I noticed that even when I provide an explicit list of k points (e.g. with
K_POINTS crystal
or even
K_POINTS crystal_b
for a band structure) pw.x increases the number of k points.

Example: I want to plot the bands on a line and I use
K_POINTS {crystal_b}
2
0. 0. 0. 50.
0.5 -0.5  0. 50.

With force_symmorphic=.false. I get 51 K-points as expected;
with force_symmorphic=.true. I get instead 100 K-points (from Gamma to 
(1/2,-1/2,0) and then back again from Gamma to (-1,-1/2,-1/2) without 
the start and end point).

Is this the intended behavior, or should the list of K points be 
modified only for K_POINTS automatic?

Cheers,
Giovanni Pizzi

-- 
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 319 (B?timent MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31159


From giannozz at democritos.it  Wed Jun 20 18:27:54 2012
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Wed, 20 Jun 2012 18:27:54 +0200
Subject: [Pw_forum] unexpected force_symmorphic behavior with explicit	k
	grid
In-Reply-To: <4FE1F05D.603@epfl.ch>
References: <4FE1F05D.603@epfl.ch>
Message-ID: <1340209674.23284.12.camel@fe12lx.fisica.uniud.it>

On Wed, 2012-06-20 at 17:46 +0200, Giovanni Pizzi wrote:

> I was using the force_symmorphic flag of pw.x.

you shouldn't, unless you have a good reason to use it

> I noticed that even when I provide an explicit list of k points 
> (e.g. with
> K_POINTS crystal
> or even
> K_POINTS crystal_b
> for a band structure) pw.x increases the number of k points.

"force_symmorphic" just removes the symmetry operations having
an associated fractional translation from the list of allowed
symmetries. Any change in the number of k-points, if any, is 
a consequence of the reduced symmetry of the system.

> Is this the intended behavior, or should the list of K points be 
> modified only for K_POINTS automatic?

hard to say what the "intended" behavior is: there isn't any.
That option was added (by me) in order to allow PWscf to produce
data for other codes (don;t remember which ones) that do not 
implement nonsymmorphic symmetry groups.

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



From bdslipun at gmail.com  Wed Jun 20 20:18:57 2012
From: bdslipun at gmail.com (bhabya sahoo)
Date: Wed, 20 Jun 2012 23:48:57 +0530
Subject: [Pw_forum] electronic excitation energy
Message-ID: <CAJVAAvAaZKZx0S40VZr0_ZmrZcKyat5Cv+Z1+MaQkZBkSRTq6w@mail.gmail.com>

As we know that the total energy is the sum of static energy, electronic
energy, and vibrational energy the first energy is the out put of scf file
in quantum espresso and the second one is the output of QHA  code but how
the electronic energy is calculated from first principle


any suggetions  how it can be included in the total energy

















sahoo b
mumbai reserch scholar
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From baroni at sissa.it  Wed Jun 20 22:40:25 2012
From: baroni at sissa.it (Stefano Baroni)
Date: Wed, 20 Jun 2012 22:40:25 +0200
Subject: [Pw_forum] electronic excitation energy
In-Reply-To: <CAJVAAvAaZKZx0S40VZr0_ZmrZcKyat5Cv+Z1+MaQkZBkSRTq6w@mail.gmail.com>
References: <CAJVAAvAaZKZx0S40VZr0_ZmrZcKyat5Cv+Z1+MaQkZBkSRTq6w@mail.gmail.com>
Message-ID: <F71C0121-0A33-4ED6-9041-F04B3CA027BF@sissa.it>

Would please define (with a formula or a reference to a published book/paper) the three terms, particularly the first two? ("static" and "electronic") - SB

--
Stefano Baroni, Trieste -- swift message written and sent on the go

On 20/giu/2012, at 20:18, bhabya sahoo <bdslipun at gmail.com> wrote:

> As we know that the total energy is the sum of static energy, electronic energy, and vibrational energy the first energy is the out put of scf file in quantum espresso and the second one is the output of QHA  code but how the electronic energy is calculated from first principle
> 
> 
> any suggetions  how it can be included in the total energy
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> sahoo b
> mumbai reserch scholar
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

From payam.norouzzadeh at gmail.com  Thu Jun 21 01:56:32 2012
From: payam.norouzzadeh at gmail.com (Payam Norouzzadeh)
Date: Wed, 20 Jun 2012 18:56:32 -0500
Subject: [Pw_forum] k-point-path
Message-ID: <CAND4gJGcp2mvGeTJ20U_AtmvCUVhJLM33cLY8JhsfPsZx=kpdQ@mail.gmail.com>

Dear QE users
I'd like to provide a list of proper k-points for my structure. How can I
generate them and what are the proper lines (or high symmetry points) in BZ?
Is there any tutorial or example to learn it?
Best regards,Payam Norouzzadeh
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From arvifis at gmail.com  Thu Jun 21 03:59:08 2012
From: arvifis at gmail.com (Arles V. Gil Rebaza)
Date: Wed, 20 Jun 2012 22:59:08 -0300
Subject: [Pw_forum] electronic excitation energy
In-Reply-To: <F71C0121-0A33-4ED6-9041-F04B3CA027BF@sissa.it>
References: <CAJVAAvAaZKZx0S40VZr0_ZmrZcKyat5Cv+Z1+MaQkZBkSRTq6w@mail.gmail.com>
	<F71C0121-0A33-4ED6-9041-F04B3CA027BF@sissa.it>
Message-ID: <CABEdBFOwXkE1Yrg9DjpGpfneso6uMp_nWyX56uWcke5ifGoppw@mail.gmail.com>

Dear Bhabya, please read this paper.

Computer Physics
Communications<http://www.sciencedirect.com/science/journal/00104655>
Volume 182, Issue
10<http://www.sciencedirect.com/science/journal/00104655/182/10>,
October 2011, Pages 2232?2248
http://www.sciencedirect.com/science/article/pii/S0010465511001652

Stefano, in this paper are about the "static energy"

Best

PhD std Arles V. Gil Rebaza
IFLP - Argentina

2012/6/20 Stefano Baroni <baroni at sissa.it>

> Would please define (with a formula or a reference to a published
> book/paper) the three terms, particularly the first two? ("static" and
> "electronic") - SB
>
> --
> Stefano Baroni, Trieste -- swift message written and sent on the go
>
> On 20/giu/2012, at 20:18, bhabya sahoo <bdslipun at gmail.com> wrote:
>
> > As we know that the total energy is the sum of static energy, electronic
> energy, and vibrational energy the first energy is the out put of scf file
> in quantum espresso and the second one is the output of QHA  code but how
> the electronic energy is calculated from first principle
> >
> >
> > any suggetions  how it can be included in the total energy
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> > sahoo b
> > mumbai reserch scholar
> >
> > _______________________________________________
> > 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
>



-- 
###--------->   Arles V.   <---------###
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From bdslipun at gmail.com  Thu Jun 21 05:54:35 2012
From: bdslipun at gmail.com (bhabya sahoo)
Date: Thu, 21 Jun 2012 09:24:35 +0530
Subject: [Pw_forum] electronic excitation energy
In-Reply-To: <CABEdBFOwXkE1Yrg9DjpGpfneso6uMp_nWyX56uWcke5ifGoppw@mail.gmail.com>
References: <CAJVAAvAaZKZx0S40VZr0_ZmrZcKyat5Cv+Z1+MaQkZBkSRTq6w@mail.gmail.com>
	<F71C0121-0A33-4ED6-9041-F04B3CA027BF@sissa.it>
	<CABEdBFOwXkE1Yrg9DjpGpfneso6uMp_nWyX56uWcke5ifGoppw@mail.gmail.com>
Message-ID: <CAJVAAvC5LJewbwdtnPcekYbB8xJ5T+SgQ1vKGfbeR1hwCS-q7A@mail.gmail.com>

F(V, T) ) Estatic(V) + Fphon(V, T) + Felec(V, T)
where Estatic(V) is the energy of a static lattice at zero temper-
ature; Felec(V,T) is the thermal free energy arising from electronic
excitations; and Fphon(V,T) is the phonon contribution. Both
Estatic(V) and Felec(V,T) can be obtained from first-principles
calculations directly. Density functional perturbation theory
(DFPT) is a well-established method for calculating the
vibrational properties from first-principles in the framework of
QHA




On Thu, Jun 21, 2012 at 7:29 AM, Arles V. Gil Rebaza <arvifis at gmail.com>wrote:

> Dear Bhabya, please read this paper.
>
> Computer Physics Communications<http://www.sciencedirect.com/science/journal/00104655>
> Volume 182, Issue 10<http://www.sciencedirect.com/science/journal/00104655/182/10>,
> October 2011, Pages 2232?2248
> http://www.sciencedirect.com/science/article/pii/S0010465511001652
>
> Stefano, in this paper are about the "static energy"
>
> Best
>
> PhD std Arles V. Gil Rebaza
> IFLP - Argentina
>
>
> 2012/6/20 Stefano Baroni <baroni at sissa.it>
>
>> Would please define (with a formula or a reference to a published
>> book/paper) the three terms, particularly the first two? ("static" and
>> "electronic") - SB
>>
>> --
>> Stefano Baroni, Trieste -- swift message written and sent on the go
>>
>> On 20/giu/2012, at 20:18, bhabya sahoo <bdslipun at gmail.com> wrote:
>>
>> > As we know that the total energy is the sum of static energy,
>> electronic energy, and vibrational energy the first energy is the out put
>> of scf file in quantum espresso and the second one is the output of QHA
>>  code but how the electronic energy is calculated from first principle
>> >
>> >
>> > any suggetions  how it can be included in the total energy
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> > sahoo b
>> > mumbai reserch scholar
>> >
>> > _______________________________________________
>> > 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
>>
>
>
>
> --
> ###--------->   Arles V.   <---------###
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
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From giovanni.pizzi at epfl.ch  Thu Jun 21 10:07:42 2012
From: giovanni.pizzi at epfl.ch (Giovanni Pizzi)
Date: Thu, 21 Jun 2012 10:07:42 +0200
Subject: [Pw_forum] unexpected force_symmorphic behavior with explicit k
 grid
In-Reply-To: <mailman.3414.1340224828.9401.pw_forum@pwscf.org>
References: <mailman.3414.1340224828.9401.pw_forum@pwscf.org>
Message-ID: <4FE2D64E.3010004@epfl.ch>

Dear Paolo,
thanks for your answer.
Indeed, I am using Yambo which requires that flag.

The point is that Andrea Marini and I are working on a Wannier90 
interface for Yambo.
While for the generation of the automatic grids the increased number of 
k points is perfectly ok, the problem arises when we have to generate 
the full k grid that is needed by Wannier90.
In this case, in fact, if for instance I specify the 64 k points for a 
4x4x4 grid in the nscf calculation, and I leave the force_symmorphic 
flag set to true, QE will calculate the band energies on 136 k points 
instead.
Of course for this nscf calculation I can simply remove the 
force_symmorphic flag, I was just wondering if it could make more sense 
not to increase the number of k points if they are given as an explicit 
list (but maybe there are cases for which instead this is the intended 
behavior).

Giovanni


On 06/20/2012 06:27 PM, Paolo Giannozzi wrote:
> On Wed, 2012-06-20 at 17:46 +0200, Giovanni Pizzi wrote:
>> >  I was using the force_symmorphic flag of pw.x.
> you shouldn't, unless you have a good reason to use it
>
>> >  I noticed that even when I provide an explicit list of k points
>> >  (e.g. with
>> >  K_POINTS crystal
>> >  or even
>> >  K_POINTS crystal_b
>> >  for a band structure) pw.x increases the number of k points.
> "force_symmorphic" just removes the symmetry operations having
> an associated fractional translation from the list of allowed
> symmetries. Any change in the number of k-points, if any, is
> a consequence of the reduced symmetry of the system.
>
>> >  Is this the intended behavior, or should the list of K points be
>> >  modified only for K_POINTS automatic?
> hard to say what the "intended" behavior is: there isn't any.
> That option was added (by me) in order to allow PWscf to produce
> data for other codes (don;t remember which ones) that do not
> implement nonsymmorphic symmetry groups.
>
> P.
> -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy


-- 
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 319 (B?timent MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31159


From baroni at sissa.it  Thu Jun 21 10:08:42 2012
From: baroni at sissa.it (Stefano Baroni)
Date: Thu, 21 Jun 2012 10:08:42 +0200
Subject: [Pw_forum] electronic excitation energy
In-Reply-To: <CAJVAAvC5LJewbwdtnPcekYbB8xJ5T+SgQ1vKGfbeR1hwCS-q7A@mail.gmail.com>
References: <CAJVAAvAaZKZx0S40VZr0_ZmrZcKyat5Cv+Z1+MaQkZBkSRTq6w@mail.gmail.com>
	<F71C0121-0A33-4ED6-9041-F04B3CA027BF@sissa.it>
	<CABEdBFOwXkE1Yrg9DjpGpfneso6uMp_nWyX56uWcke5ifGoppw@mail.gmail.com>
	<CAJVAAvC5LJewbwdtnPcekYbB8xJ5T+SgQ1vKGfbeR1hwCS-q7A@mail.gmail.com>
Message-ID: <F71E507D-1236-4F00-96E7-0B17B3CB2F55@sissa.it>

Those concepts refer to finite-temperature calculations. Only zero-temperature DFT is implemented in QE (as well as in many other similar packages). For reasonably low temperatures (up to the typical melting temperature of typical materials and above, but still well below the Fermi temperature) this is deemed to be a very good approximation. In this regime, thermal effects only affect the nuclear motion, which can be dealt with in the QHA or using AIMD. Still, QE uses the concept of "electronic temperature" (or smearing) to deal with with Fermi-surface effects and Brillouin-zone sampling, but this should be regarded more as a numerical device, than as a way to deal with thermal excitations of the electronic degrees of freedom. As always, a proper signature of the posts, including an affiliation, is considered a sign of politeness and is therefore highly appreciated in this forum. SB

On Jun 21, 2012, at 5:54 AM, bhabya sahoo wrote:

> F(V, T) ) Estatic(V) + Fphon(V, T) + Felec(V, T)
> where Estatic(V) is the energy of a static lattice at zero temper-
> ature; Felec(V,T) is the thermal free energy arising from electronic
> excitations; and Fphon(V,T) is the phonon contribution. Both
> Estatic(V) and Felec(V,T) can be obtained from first-principles
> calculations directly. Density functional perturbation theory
> (DFPT) is a well-established method for calculating the
> vibrational properties from first-principles in the framework of
> QHA
> 
> 
> 
> 
> On Thu, Jun 21, 2012 at 7:29 AM, Arles V. Gil Rebaza <arvifis at gmail.com> wrote:
> Dear Bhabya, please read this paper.
> 
> Computer Physics Communications
> Volume 182, Issue 10, October 2011, Pages 2232?2248
> http://www.sciencedirect.com/science/article/pii/S0010465511001652
> 
> Stefano, in this paper are about the "static energy"
> 
> Best
> 
> PhD std Arles V. Gil Rebaza
> IFLP - Argentina
> 
> 
> 2012/6/20 Stefano Baroni <baroni at sissa.it>
> Would please define (with a formula or a reference to a published book/paper) the three terms, particularly the first two? ("static" and "electronic") - SB
> 
> --
> Stefano Baroni, Trieste -- swift message written and sent on the go
> 
> On 20/giu/2012, at 20:18, bhabya sahoo <bdslipun at gmail.com> wrote:
> 
> > As we know that the total energy is the sum of static energy, electronic energy, and vibrational energy the first energy is the out put of scf file in quantum espresso and the second one is the output of QHA  code but how the electronic energy is calculated from first principle
> >
> >
> > any suggetions  how it can be included in the total energy
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> > sahoo b
> > mumbai reserch scholar
> >
> > _______________________________________________
> > 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
> 
> 
> 
> -- 
> ###--------->   Arles V.   <---------###
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

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

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

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From naunidh.virk at epfl.ch  Thu Jun 21 11:28:07 2012
From: naunidh.virk at epfl.ch (Virk Naunidh)
Date: Thu, 21 Jun 2012 09:28:07 +0000
Subject: [Pw_forum] projwfc.x error with spin orbit
In-Reply-To: <DB4513A6DE1EE74699346A700D0DCC8F056637F9@REXMF.intranet.epfl.ch>
References: <0E3DA6ECF4339740818B80DE9606B482051887D9@REXMF.intranet.epfl.ch>	,
	<CAG+GtJeM8QTc630XMMk4TDyKgtD5w_wG6VPHsAtvpPME5RBYaQ@mail.gmail.com>	, 
	<DB4513A6DE1EE74699346A700D0DCC8F0566175E@REXMF.intranet.epfl.ch>
	<0E3DA6ECF4339740818B80DE9606B48205188801@REXMF.intranet.epfl.ch>,
	<1340202785.22601.1.camel@fe12lx.fisica.uniud.it>,
	<DB4513A6DE1EE74699346A700D0DCC8F056637F9@REXMF.intranet.epfl.ch>
Message-ID: <0E3DA6ECF4339740818B80DE9606B48205188848@REXMF.intranet.epfl.ch>

Dear Paolo,

Thanks for your suggestion. Have tried what you suggested, have run the calculation on a cluster (in parallel), and on a single local machine. The same error is reproduced.

--
Naunidh Virk
EPFL, ITP, Lausanne, CH.
________________________________________
De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part de Paolo Giannozzi [giannozz at democritos.it]
Date d'envoi : mercredi 20 juin 2012 16:33
? : PWSCF Forum
Objet : Re: [Pw_forum] projwfc.x error with spin orbit

On Wed, 2012-06-20 at 14:12 +0000, Virk Naunidh wrote:

> I guess this means that the matrix is not unitary. Do you have any other suggestions?

can you reproduce the error on a different machine, number of processors,
serial vs parallel compilation ?

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


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

From magerode at gmail.com  Thu Jun 21 12:31:05 2012
From: magerode at gmail.com (DENIS MAGERO)
Date: Thu, 21 Jun 2012 13:31:05 +0300
Subject: [Pw_forum] k-point-path
In-Reply-To: <CAND4gJGcp2mvGeTJ20U_AtmvCUVhJLM33cLY8JhsfPsZx=kpdQ@mail.gmail.com>
References: <CAND4gJGcp2mvGeTJ20U_AtmvCUVhJLM33cLY8JhsfPsZx=kpdQ@mail.gmail.com>
Message-ID: <CAEmqt8WeGfHPO40Qqv6ZCxEHfqz6vy1WLMEL7-_DQVz0cC80_g@mail.gmail.com>

Hallo payam. Im not sure whether I understood your question correctly
but incase you need the k point path for high symmetry points this is
what you should do;
Check on any paper that has dealt with your material and you can get
the points of high symmetry from there, probably the band structure
will give you the high symmetry points.
Xcrysden your structure and then at the top of your window select k
point path generation. You will have a window in which you can input
the high symmetry points you got from the paper by highlighting on the
structure you will have. When you are done, press done and select the
number of points you want generated. You can then save the points as
name.kpoint path.
About a tutorial, im not very sure, but there maybe.
If you need more clariffication jst email me.

On 21/06/2012, Payam Norouzzadeh <payam.norouzzadeh at gmail.com> wrote:
> Dear QE users
> I'd like to provide a list of proper k-points for my structure. How can I
> generate them and what are the proper lines (or high symmetry points) in
> BZ?
> Is there any tutorial or example to learn it?
> Best regards,Payam Norouzzadeh
>


-- 
Dennis Magero,
M.Sc Student,
Computational group,
Chepkoilel University College, ELDORET
KENYA.

From janette.wong at mail.utoronto.ca  Thu Jun 21 18:04:39 2012
From: janette.wong at mail.utoronto.ca (Janet Wong)
Date: Thu, 21 Jun 2012 16:04:39 +0000
Subject: [Pw_forum] vdw-DF study for calcium decorated graphene
In-Reply-To: <6D3C4797C791254CB5D576BF880C82A62200B6DB@SN2PRD0310MB394.namprd03.prod.outlook.com>
References: <6D3C4797C791254CB5D576BF880C82A62200B6DB@SN2PRD0310MB394.namprd03.prod.outlook.com>
Message-ID: <6D3C4797C791254CB5D576BF880C82A62201684A@SN2PRD0310MB394.namprd03.prod.outlook.com>

Dear QE users,

I managed to resolve the issue below by switching from 'vdw-df' to 'vdw-df2'. However, when I compared the binding energy of hydrogen for 'relax' and 'vc-relax', I noticed a considerable difference (vc-relax values were ~40% lower than relax values) in energy values. In theory, the vc-relax case should be more accurate, but is that a correct assumption or is it more realistic to go with the values obtained from the 'relax' case?

Best regards,
Janet Wong
Graduate student
University of Toronto, Canada
________________________________
From: Janet Wong
Sent: Wednesday, June 13, 2012 4:06 PM
To: pw_forum at pwscf.org
Subject: vdw-DF study for calcium decorated graphene

Dear QE users,

I am currently trying to calculate the adsorption energy of hydrogen on calcium decorated graphene using the van der Waals functional. However, I could not obtain convergence for my system. Prior to this, I calculated the adsorption energy of hydrogen on the calcium decorated graphene sheet with pbe pseudopotential using the 'relax' calculation. The adsorption energy calculated from this latter case was in agreement with another study conducted on the same system. Then I used the final coordinates of the relaxed structure, and plugged it into the new input file for the van der Waals functional case and for some reason the calcium atom and the hydrogen molecules moved further away from the graphene sheet and the total energy of the system did not converge. I assumed that the relaxed structure obtained from the pbe pseudopotential case would have been similar to the relax structure of the van der Waals functional case. But this does not seem to be true according to my output file. Does anyone have any suggestions as to what I did incorrectly and how I should fix this? Please see below for my input file for the vdW-DF case.

 &control
    prefix='6C_2Ca_4H2_30'
    calculation='relax'
    outdir = './out'
    pseudo_dir = '/RQexec/wongjane/graphene/pseudo/'
    forc_conv_thr=8D-4,
/
 &system
    ibrav=4,
    celldm(1)=8.0529,
    celldm(3)=5.8666,
    nat=16, ntyp=3,
    ecutwfc=30, ecutrho=300
    occupations='smearing', smearing='methfessel-paxton', degauss=0.02
    input_dft='vdW-DF',
 /
 &electrons
    mixing_mode='local-TF',
    mixing_beta=0.3,
    diagonalization='cg',
    conv_thr=0.000007,
 /
 &ions
    ion_dynamics='bfgs'
 /
ATOMIC_SPECIES
 C 12.01  C.pbe-van_bm.UPF
 Ca 40.078  Ca.pbe-nsp-van.UPF
 H 1.01 H.pbe-van_bm.UPF
ATOMIC_POSITIONS crystal
H        0.170968317   0.296757710   0.354542022
H        0.280193454   0.194532821   0.355976475
H        0.678887709   0.805195324   0.357509777
H        0.781228558   0.696564044   0.358999571
Ca       0.500714949   0.500950804   0.272750072
C        0.829674303   0.498485404   0.179808930
C        0.496741650   0.831404416   0.179746906
C        0.163637826   0.165386133   0.179821371
C        0.163804328   0.498448431   0.179774763
C        0.496730502   0.165514945   0.179840143
C        0.829848249   0.831571577   0.179766791
Ca       0.500677466   0.501116785   0.086856861
H        0.170992960   0.296734966   0.005052814
H        0.280192056   0.194484391   0.003625759
H        0.678910890   0.805180269   0.002106836
H        0.781279186   0.696574936   0.000615775
K_POINTS automatic
 8 8 1 1 1 1


Thank you all in advance.

Regards,
Janet Wong
Graduate Student
University of Toronto
Canada
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From payam.norouzzadeh at gmail.com  Thu Jun 21 18:29:14 2012
From: payam.norouzzadeh at gmail.com (Payam Norouzzadeh)
Date: Thu, 21 Jun 2012 11:29:14 -0500
Subject: [Pw_forum] Thank you
Message-ID: <CAND4gJGgOQYEMm3BkssvmmJa3WmvGi1kmrz=q065roXBOxanSg@mail.gmail.com>

Dear Denis
Your comment was really useful especially for introducing Xcrysden for
k-path generation.
Than you very much.
Best regards,
Payam Norouzzadeh
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From nandan.tandon at gmail.com  Thu Jun 21 20:19:15 2012
From: nandan.tandon at gmail.com (Nandan Tandon)
Date: Thu, 21 Jun 2012 14:19:15 -0400
Subject: [Pw_forum] k-point-path
In-Reply-To: <CAEmqt8WeGfHPO40Qqv6ZCxEHfqz6vy1WLMEL7-_DQVz0cC80_g@mail.gmail.com>
References: <CAND4gJGcp2mvGeTJ20U_AtmvCUVhJLM33cLY8JhsfPsZx=kpdQ@mail.gmail.com>
	<CAEmqt8WeGfHPO40Qqv6ZCxEHfqz6vy1WLMEL7-_DQVz0cC80_g@mail.gmail.com>
Message-ID: <CANKCjabcKSsHgPiDMPvWe0pk-Ju9zn+O3Mw2Mxv1gRbvN5csMQ@mail.gmail.com>

Alternatively, you could use the
website:http://www.cryst.ehu.es/cryst/get_kvec.html
to get the coordinates of the high symmetry k-points.

Regards,

Nandan.

On Thu, Jun 21, 2012 at 6:31 AM, DENIS MAGERO <magerode at gmail.com> wrote:
> Hallo payam. Im not sure whether I understood your question correctly
> but incase you need the k point path for high symmetry points this is
> what you should do;
> Check on any paper that has dealt with your material and you can get
> the points of high symmetry from there, probably the band structure
> will give you the high symmetry points.
> Xcrysden your structure and then at the top of your window select k
> point path generation. You will have a window in which you can input
> the high symmetry points you got from the paper by highlighting on the
> structure you will have. When you are done, press done and select the
> number of points you want generated. You can then save the points as
> name.kpoint path.
> About a tutorial, im not very sure, but there maybe.
> If you need more clariffication jst email me.
>
> On 21/06/2012, Payam Norouzzadeh <payam.norouzzadeh at gmail.com> wrote:
>> Dear QE users
>> I'd like to provide a list of proper k-points for my structure. How can I
>> generate them and what are the proper lines (or high symmetry points) in
>> BZ?
>> Is there any tutorial or example to learn it?
>> Best regards,Payam Norouzzadeh
>>
>
>
> --
> Dennis Magero,
> M.Sc Student,
> Computational group,
> Chepkoilel University College, ELDORET
> KENYA.
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum



-- 
***********************************************************************************************
Nandan Tandon
Department of Physics,
Worcester Polytechnic Institute,
100 Institute Road,
Worcester, MA
*************************************************************************************************

From victor.bermudez at nrl.navy.mil  Fri Jun 22 00:59:31 2012
From: victor.bermudez at nrl.navy.mil (Vic Bermudez)
Date: Thu, 21 Jun 2012 18:59:31 -0400
Subject: [Pw_forum] SCF Correction Too Large ...
Message-ID: <JJEAKMAJJINIFJAOABFHKEJGCCAA.victor.bermudez@nrl.navy.mil>

Hello,

	I'm doing a series of geometry optimizations and getting the following
message at the end of some of the cycles:

"SCF correction compared to forces is large: reduce conv_thr to get better
values"

Nevertheless, I do get geometry convergence. My convergence thresholds for
energy change and for force are set at 1x10^-5 Ryd and 5x10^-4 Ryd/bohr
respectively.

I was initially using an SCF threshold of 10^-6 and got a converged energy
of
-19481.9686847279 Ry. I then changed the SCF threshold to 10^-7 and got an
energy of
-19483.4930127462 Ry at the end of optimization. Clearly a threshold of
10^-6 is inadequate since changing to 10^-7 has a big effect.
	Here is my question. When I further reduce the threshold to 10^-8 I get
essentially the same energy (-19483.4930127352 Ry) as for 10^-7, but I still
get messages about the correction being too large. Upon convergence (at a
10^-8 SCF threshold) the message gives: Total force =     0.001688     Total
SCF correction =     0.000449
	If I'm getting nearly-identical final energies for SCF thresholds of 10^-7
and 10^-8, is there really still a problem at 10^-8 ?
	Thank you in advance for your help and advice.

Best Wishes,
Vic Bermudez

Victor M. Bermudez
Code 6876
U.S. Naval Research Laboratory
4555 Overlook Ave., S.W.
Washington, DC 20375-5347

  Phone: 202-767-6728
  FAX: 202-767-1165
  E-mail: victor.bermudez at nrl.navy.mil



From asubedi at gmail.com  Fri Jun 22 03:03:11 2012
From: asubedi at gmail.com (Alaska Subedi)
Date: Fri, 22 Jun 2012 03:03:11 +0200
Subject: [Pw_forum] electron_phonon="interpolated" with trans=.false.
	fails
In-Reply-To: <4FDEDF46.1060001@impmc.jussieu.fr>
References: <mailman.1.1340005891.1688.pw_forum@pwscf.org>
	<4FDEDF46.1060001@impmc.jussieu.fr>
Message-ID: <CAJdU21MQuYNXDDiNJP4mma62JV5AQgNDFgfrW14sZ+QPocynPA@mail.gmail.com>

Dear Matteo,

Thanks for pointing out that this feature exists again in the new
version. The 'simple' calculation is very convenient. The same bug
also infected the 'simple' calculations, which seems to have been
fixed in the svn version.

Best,
Alaska

On Mon, Jun 18, 2012 at 9:56 AM, Matteo Calandra
<matteo.calandra at impmc.jussieu.fr> wrote:
> Dear Alaska,
>
> ? if you want to calculate the electron-phonon coupling at a given
> q-point you can use the option 'simple' and this is the old calculation
> without linear interpolation over q-points. In the case 'simple',
> everything work by specifying nk1, nk2, nk3 in the phonon run with
> trans=.false. .
> In the case you want to carry out the linear interpolation in
> arXiv:cond-mat/0504077
> the situation is different and I cannot help you too much as I did not
> work on this part of the routine.
>
> All the best,
>
> Matteo.
>

From degironc at sissa.it  Fri Jun 22 08:55:24 2012
From: degironc at sissa.it (Stefano de Gironcoli)
Date: Fri, 22 Jun 2012 08:55:24 +0200
Subject: [Pw_forum] SCF Correction Too Large ...
In-Reply-To: <JJEAKMAJJINIFJAOABFHKEJGCCAA.victor.bermudez@nrl.navy.mil>
References: <JJEAKMAJJINIFJAOABFHKEJGCCAA.victor.bermudez@nrl.navy.mil>
Message-ID: <4FE416DC.9060202@sissa.it>

Dear Victor M. Bermudez,

    tha code says that the force correction due to lack of self-consistencey is of comparable size to the total force you calculate so its precise value should not be trusted to that level...
you should further reduce the scf convergence threshold and the total scf correction should correspondingly decrease to a safer level.
however 10^-3 is already a quite small total force so not much should change in the results and this firther relaxation should be fast.

you could also check the use of the "upscale" variable for structural relaxation that should do this automatically.

  stefano


On 06/22/2012 12:59 AM, Vic Bermudez wrote:
> 	Here is my question. When I further reduce the threshold to 10^-8 I get
> essentially the same energy (-19483.4930127352 Ry) as for 10^-7, but I still
> get messages about the correction being too large. Upon convergence (at a
> 10^-8 SCF threshold) the message gives: Total force =     0.001688     Total
> SCF correction =     0.000449
> 	If I'm getting nearly-identical final energies for SCF thresholds of 10^-7
> and 10^-8, is there really still a problem at 10^-8 ?
> 	Thank you in advance for your help and advice.
>
> Best Wishes,
> Vic Bermudez
>
> Victor M. Bermudez
> Code 6876
> U.S. Naval Research Laboratory
> 4555 Overlook Ave., S.W.
> Washington, DC 20375-5347
>
>    Phone: 202-767-6728
>    FAX: 202-767-1165
>    E-mail: victor.bermudez at nrl.navy.mil
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


From 1009ukumar at gmail.com  Fri Jun 22 10:42:05 2012
From: 1009ukumar at gmail.com (Sonu Kumar)
Date: Fri, 22 Jun 2012 14:12:05 +0530
Subject: [Pw_forum] SCF Correction Too Large ...
In-Reply-To: <4FE416DC.9060202@sissa.it>
References: <JJEAKMAJJINIFJAOABFHKEJGCCAA.victor.bermudez@nrl.navy.mil>
	<4FE416DC.9060202@sissa.it>
Message-ID: <CAHePdfDp3uZR-GV=ZvOW_UxuZGHX=KUf-=BSRGT0R6ntvZRZbQ@mail.gmail.com>

Hi all,

please see this link.
http://www.democritos.it/pipermail/pw_forum/2011-December/022879.html

hope, it helps.

==========================================
Sonu Kumar
Phd Student,Physics Department
Indian Institute of Technology ,Delhi-110016, India
web:-http://www.iitd.ac.in/
==========================================


On 06/22/2012 12:59 AM, Vic Bermudez wrote:
> >       Here is my question. When I further reduce the threshold to 10^-8
> I get
> > essentially the same energy (-19483.4930127352 Ry) as for 10^-7, but I
> still
> > get messages about the correction being too large. Upon convergence (at a
> > 10^-8 SCF threshold) the message gives: Total force =     0.001688
> Total
> > SCF correction =     0.000449
> >       If I'm getting nearly-identical final energies for SCF thresholds
> of 10^-7
> > and 10^-8, is there really still a problem at 10^-8 ?
> >       Thank you in advance for your help and advice.
> >
> > Best Wishes,
> > Vic Bermudez
> >
> > Victor M. Bermudez
> > Code 6876
> > U.S. Naval Research Laboratory
> > 4555 Overlook Ave., S.W.
> > Washington, DC 20375-5347
> >
> >    Phone: 202-767-6728
> >    FAX: 202-767-1165
> >    E-mail: victor.bermudez at nrl.navy.mil
>
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From m.abbasnejad at gmail.com  Fri Jun 22 14:51:41 2012
From: m.abbasnejad at gmail.com (mohaddeseh abbasnejad)
Date: Fri, 22 Jun 2012 17:21:41 +0430
Subject: [Pw_forum] dielectric constant
Message-ID: <CAF3mdWMTnysJFLAX2LH_9HL4QPRQW7JpsK9ZOUHTnUmNXfbCww@mail.gmail.com>

Dear users,

I have a question regarding static and electronic dielectric constants.
I was wondering if you would guide me in interpreting the high and low
value of these quantities.

Thanks in advance.

Yours,
M.A.

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

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

---------------------------------------------------------
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From maryamsajedi68 at yahoo.com  Fri Jun 22 19:51:50 2012
From: maryamsajedi68 at yahoo.com (maryam sajedi)
Date: Fri, 22 Jun 2012 10:51:50 -0700 (PDT)
Subject: [Pw_forum] (no subject)
Message-ID: <1340387510.15632.YahooMailClassic@web113720.mail.gq1.yahoo.com>

Hi every body
Please do not send me e-mails any more & leave this mail address alone !
Thank you 
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From nicola.marzari at epfl.ch  Sat Jun 23 00:30:16 2012
From: nicola.marzari at epfl.ch (Nicola Marzari)
Date: Sat, 23 Jun 2012 00:30:16 +0200
Subject: [Pw_forum] (no subject)
In-Reply-To: <1340387510.15632.YahooMailClassic@web113720.mail.gq1.yahoo.com>
References: <1340387510.15632.YahooMailClassic@web113720.mail.gq1.yahoo.com>
Message-ID: <4FE4F1F8.90103@epfl.ch>


Dear Maryam,

If you want to unsubscribe, follow the instructions at:
http://www.democritos.it/mailman/listinfo/pw_forum

			nicola


On 22/06/2012 19:51, maryam sajedi wrote:
> Hi every body
> Please do not send me e-mails any more & leave this mail address alone !
> Thank you
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


-- 

----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL

From abmus007 at gmail.com  Sun Jun 24 12:37:58 2012
From: abmus007 at gmail.com (Abolore Musari)
Date: Sun, 24 Jun 2012 05:37:58 -0500
Subject: [Pw_forum] running QHA examples
Message-ID: <CAOP21kKJ3ytQW05DDU9=wQUT4OrGkE0oPnKDp79eqM9Knmbk6A@mail.gmail.com>

Dear QE users
I am running the QHA examples and I got this error message and I will
appreciate if u cn help out. the error l got is as follows: A crash
script:   from write_dyn_mat : error #         1
     error opening the dyn mat file
And also from the matdyn.out script: from write_dyn_mat : error #         1
     error opening the dyn mat file
And from the Konsole:
 end of generate_tetra ******************
 Recalculating omega(q) from C(R)
Cannot match namelist object name al4.fc
---
Thanks
Musari Abolore A
Dept Of Physics
UNAAB Nigeria

From abmus007 at gmail.com  Sun Jun 24 12:46:15 2012
From: abmus007 at gmail.com (Abolore Musari)
Date: Sun, 24 Jun 2012 05:46:15 -0500
Subject: [Pw_forum] (no subject)
In-Reply-To: <4FE4F1F8.90103@epfl.ch>
References: <1340387510.15632.YahooMailClassic@web113720.mail.gq1.yahoo.com>
	<4FE4F1F8.90103@epfl.ch>
Message-ID: <CAOP21kKNEtvO6TEeh_kWNgXq_npKsLRH_H5XEF=tHfjL4jeAQg@mail.gmail.com>

Dear Maryam,
I am sure you subscribed to this forum and this forum is meant for
highly rated Proffessional academician. I am saying this cos ur
message sounds insultive. But you can always unsubscribe in any of the
message you receive rather than sending this kind of message pls. just
look at the bottom of any of ur inbox message.
Thanks

On 6/22/12, Nicola Marzari <nicola.marzari at epfl.ch> wrote:
>
> Dear Maryam,
>
> If you want to unsubscribe, follow the instructions at:
> http://www.democritos.it/mailman/listinfo/pw_forum
>
> 			nicola
>
>
> On 22/06/2012 19:51, maryam sajedi wrote:
>> Hi every body
>> Please do not send me e-mails any more & leave this mail address alone !
>> Thank you
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> --
>
> ----------------------------------------------------------------------
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>

From magda.birowska at gmail.com  Sun Jun 24 15:19:50 2012
From: magda.birowska at gmail.com (Magdalena Birowska)
Date: Sun, 24 Jun 2012 15:19:50 +0200
Subject: [Pw_forum] How can I change maximal number of k-points in the code
Message-ID: <CA+H_66H=xFSQ7Fo+bz_HEaqkNcJ_gXP8AeEg4tvCLM8ywGTRKA@mail.gmail.com>

Dear users;

I would like to change the maximal number of k-points in the code.
How can I do it?


Best regards;

Magdalena Birowska
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From giannozz at democritos.it  Sun Jun 24 15:26:32 2012
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Sun, 24 Jun 2012 15:26:32 +0200
Subject: [Pw_forum] How can I change maximal number of k-points in the
	code
In-Reply-To: <CA+H_66H=xFSQ7Fo+bz_HEaqkNcJ_gXP8AeEg4tvCLM8ywGTRKA@mail.gmail.com>
References: <CA+H_66H=xFSQ7Fo+bz_HEaqkNcJ_gXP8AeEg4tvCLM8ywGTRKA@mail.gmail.com>
Message-ID: <CB31CFD5-6F94-464F-9C1F-555917C5B737@democritos.it>


On Jun 24, 2012, at 15:19 , Magdalena Birowska wrote:

> I would like to change the maximal number of k-points in the code.
> How can I do it?

change "npk" in Modules/parameters.f90, recompile

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





From yzunt at yahoo.com  Mon Jun 25 06:39:04 2012
From: yzunt at yahoo.com (Yusuf Zuntu)
Date: Sun, 24 Jun 2012 21:39:04 -0700 (PDT)
Subject: [Pw_forum] Request
Message-ID: <1340599144.35988.YahooMailNeo@web111201.mail.gq1.yahoo.com>

Hi All.
I am new to Quantum Espresso and I would like to know how I can create input files for? graphene to calculate its density of state, band structure and other propeties associated with the graphene. Thank you 
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From tkaloni at gmail.com  Mon Jun 25 10:12:57 2012
From: tkaloni at gmail.com (Thaneshwor Kaloni)
Date: Mon, 25 Jun 2012 11:12:57 +0300
Subject: [Pw_forum] problem with soc+electric field calculations
Message-ID: <CABvS7QJYQZmRm=jv9Yp46p8qKLFPYN_SfqKGMoxZWnSOwpGDbA@mail.gmail.com>

Dear QE users,


I am trying to calculate the electronic structure of silicene with
soc+electric field,
but it does not work. The scf calculation abort without showing any
error but nscf
calculation running well. I paste scf and nscf inputs herewith.
However, the calculations alone with electric field and alone with SOC
work well.

It would be great help on me if anyone please response my post.


******************************************************************************************
scf input
&control
   calculation='scf',
   restart_mode='from_scratch',
   prefix='C',
   pseudo_dir = '/home/kalonitp/pseudo/',
   outdir='t/',
   lelfield=.true.,
   nberrycyc=1,
/
 &system
   ibrav = 4, a=3.86, b=3.86,
   c=15,cosac=0.0, cosbc=0.0, cosab=-0.5
   nat=2, ntyp=1,
   ecutwfc =60,
   lspinorb=.true.
   noncolin=.true.
   starting_magnetization=0.0,
   london=.true.
/
 &ELECTRONS
   conv_thr =  1.0d-6,
   mixing_mode='local-TF'
   mixing_beta = 0.1,
   electron_maxstep=500,
   efield_cart(1)=0.d0,
   efield_cart(2)=0.d0,
   efield_cart(3)=0.001d0
/
ATOMIC_SPECIES
Si    28.0855     Si.rel-pbe-n-rrkjus.UPF
ATOMIC_POSITIONS (crystal)
Si      -0.001668794  -0.003337587   0.007516957
Si       0.331668794   0.663337587   0.037483043
K_POINTS AUTOMATIC
8 8 1 0 0 0
 ************************************************************************

nscf input

&control
   calculation='nscf',
   restart_mode='from_scratch',
   prefix='C',
   pseudo_dir = '/home/kalonitp/pseudo/',
   outdir='t/',
   lelfield=.true.,
   nberrycyc=1,
   gdir=3
/
 &system
   ibrav = 4, a=3.86, b=3.86,
   c=15,cosac=0.0, cosbc=0.0, cosab=-0.5
   nat=2, ntyp=1,
   ecutwfc =60,
   lspinorb=.true.
   noncolin=.true.
   starting_magnetization=0.0,
   london=.true.
/
 &ELECTRONS
   conv_thr =  1.0d-6,
   mixing_mode='local-TF'
   mixing_beta = 0.1,
   electron_maxstep=500,
   efield_cart(1)=0.d0,
   efield_cart(2)=0.d0,
   efield_cart(3)=0.001d0
/
ATOMIC_SPECIES
Si    28.0855     Si.rel-pbe-n-rrkjus.UPF
ATOMIC_POSITIONS (crystal)
Si      -0.001668794  -0.003337587   0.007516957
Si       0.331668794   0.663337587   0.037483043
K_POINTS crystal_b
4
0 0 0 40
0.333333333 0.333333333 0 20
0.5 0.0 0 30
0.0 0.0 0.0 40

Best, Kaloni

PhD Fellow

King Abdullah University of Science and Technology (KAUST)

Thuwal 23955-6900, KSA

#bldg3 lev 3

3254-WS04

M: +966-562604143

P.O. Box#2493

From lmartinsamos at gmail.com  Mon Jun 25 10:27:54 2012
From: lmartinsamos at gmail.com (Layla Martin-Samos)
Date: Mon, 25 Jun 2012 10:27:54 +0200
Subject: [Pw_forum] Request
In-Reply-To: <1340599144.35988.YahooMailNeo@web111201.mail.gq1.yahoo.com>
References: <1340599144.35988.YahooMailNeo@web111201.mail.gq1.yahoo.com>
Message-ID: <CAGCSmJRn+TBqdvDybmD=0R512XZj=kbSZ=_Lrb5h_80Zp8z4Hg@mail.gmail.com>

Dear Yusuf, once you have the atomic positions you just have to follow
example01 (PW/examples/). The documentation for the input file can be found
here http://www.quantum-espresso.org/?page_id=876 and here
http://www.quantum-espresso.org/?page_id=878

best regards

Layla

2012/6/25 Yusuf Zuntu <yzunt at yahoo.com>

> Hi All.
> I am new to Quantum Espresso and I would like to know how I can create
> input files for  graphene to calculate its density of state, band structure
> and other propeties associated with the graphene. Thank you
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
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From magerode at gmail.com  Mon Jun 25 10:38:52 2012
From: magerode at gmail.com (DENIS MAGERO)
Date: Mon, 25 Jun 2012 11:38:52 +0300
Subject: [Pw_forum] Request
In-Reply-To: <1340599144.35988.YahooMailNeo@web111201.mail.gq1.yahoo.com>
References: <1340599144.35988.YahooMailNeo@web111201.mail.gq1.yahoo.com>
Message-ID: <CAEmqt8USRF+YWRR1T6EpW5c9XK_ehrat-rxAD5d0WXnzK0PEMA@mail.gmail.com>

Hallo Yusuf,
You can get more information about graphene by searching the forum. Follow
the link below from the forum about graphene.
http://www.democritos.it/pipermail/pw_forum/2010-May/016970.html . From
there follow the steps you have been given by Layla Martin-Samos.
Best regards.

On 25 June 2012 07:39, Yusuf Zuntu <yzunt at yahoo.com> wrote:

> Hi All.
> I am new to Quantum Espresso and I would like to know how I can create
> input files for  graphene to calculate its density of state, band structure
> and other propeties associated with the graphene. Thank you
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
Dennis Magero,
M.Sc Student,
Computational group,
Chepkoilel University College, ELDORET
KENYA.
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From abmus007 at gmail.com  Mon Jun 25 14:05:33 2012
From: abmus007 at gmail.com (Abolore Musari)
Date: Mon, 25 Jun 2012 13:05:33 +0100
Subject: [Pw_forum] running QHA examples
Message-ID: <CAOP21kJqq5bjZJ6aNf4pKv+cPHH8rvFQbYtNw5XqrE-aeiy+Aw@mail.gmail.com>

Dear QE users
Pls while running the QHA examples after L have successfully complied the
QHA I got the following error. Pls any assistance will be appreciated.
Recalculating omega(q) from C(R)
Cannot match namelist object name al4.fc
head: cannot open `frequency' for reading: No such file or directory
head: cannot open `frequency' for reading: No such file or directory
(standard_in) 1: syntax error
forrtl: severe (59): list-directed I/O syntax error, unit 5, file stdin
Image              PC        Routine            Line
Source
Partial_phonon_DO  080984D3  Unknown               Unknown  Unknown
Partial_phonon_DO  080971F0  Unknown               Unknown  Unknown
Partial_phonon_DO  0806B42E  Unknown               Unknown  Unknown
Partial_phonon_DO  0804C4DC  Unknown               Unknown  Unknown
Partial_phonon_DO  0804BDDA  Unknown               Unknown  Unknown
Partial_phonon_DO  0805C3B9  Unknown               Unknown  Unknown
Partial_phonon_DO  0805A835  Unknown               Unknown  Unknown
Partial_phonon_DO  08049E2E  Unknown               Unknown  Unknown
Partial_phonon_DO  08049D34  Unknown               Unknown  Unknown
libc.so.6          B7646B96  Unknown               Unknown  Unknown
Partial_phonon_DO  08049C41  Unknown               Unknown  Unknown

Also a crash script which state:

task #         0
     from write_dyn_mat : error #         1
     error opening the dyn mat file

This error is  also contained in matdyn.out
Thanks for your assistance.

Musari Abolore A
Physics Dept
UNAAB nigeria.
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From lorenzo.paulatto at impmc.upmc.fr  Mon Jun 25 14:23:58 2012
From: lorenzo.paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Mon, 25 Jun 2012 14:23:58 +0200
Subject: [Pw_forum] running QHA examples
In-Reply-To: <CAOP21kJqq5bjZJ6aNf4pKv+cPHH8rvFQbYtNw5XqrE-aeiy+Aw@mail.gmail.com>
References: <CAOP21kJqq5bjZJ6aNf4pKv+cPHH8rvFQbYtNw5XqrE-aeiy+Aw@mail.gmail.com>
Message-ID: <CAG+GtJfkitRTM1xVsgtM5U5oM+Zfm8oBCC4jwnGyi9Begyqx2A@mail.gmail.com>

On Mon, Jun 25, 2012 at 2:05 PM, Abolore Musari <abmus007 at gmail.com> wrote:

> Pls while running the QHA examples after L have successfully complied the
> QHA I got the following error. Pls any assistance will be appreciated.
>
> Dear Abolore,
QHA is working fine for me. Which version and which example are you trying
to run?

best regards


> --
> Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>
>
>
>
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From gabriele.sclauzero at epfl.ch  Mon Jun 25 15:29:59 2012
From: gabriele.sclauzero at epfl.ch (Gabriele Sclauzero)
Date: Mon, 25 Jun 2012 15:29:59 +0200
Subject: [Pw_forum] problem with soc+electric field calculations
In-Reply-To: <CABvS7QJYQZmRm=jv9Yp46p8qKLFPYN_SfqKGMoxZWnSOwpGDbA@mail.gmail.com>
References: <CABvS7QJYQZmRm=jv9Yp46p8qKLFPYN_SfqKGMoxZWnSOwpGDbA@mail.gmail.com>
Message-ID: <A712FD50-601C-488B-930A-3535A5D03938@epfl.ch>

Dear Kaloni,

> I am trying to calculate the electronic structure of silicene with
> soc+electric field,
> but it does not work. The scf calculation abort without showing any
> error

Are you sure? Which version are you using? 
From 4.3.2 on you should get an error message telling you that Berry phase + noncollinear calculations have not been implemented yet.

> but nscf
> calculation running well.

This does not mean that the nscf results are correct. 
The previous scf calculation must have been completed without any error to ensure this.

Since your system is two-dimensional, you can add an external electric field (perpendicular to the surface) using the sawtooth potential (tefield instead of lefield).


GS

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







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From abmus007 at gmail.com  Mon Jun 25 16:37:53 2012
From: abmus007 at gmail.com (Abolore Musari)
Date: Mon, 25 Jun 2012 15:37:53 +0100
Subject: [Pw_forum] running QHA examples
In-Reply-To: <CAG+GtJfkitRTM1xVsgtM5U5oM+Zfm8oBCC4jwnGyi9Begyqx2A@mail.gmail.com>
References: <CAOP21kJqq5bjZJ6aNf4pKv+cPHH8rvFQbYtNw5XqrE-aeiy+Aw@mail.gmail.com>
	<CAG+GtJfkitRTM1xVsgtM5U5oM+Zfm8oBCC4jwnGyi9Begyqx2A@mail.gmail.com>
Message-ID: <CAOP21kK=Ge0+2ioiqPnOGw=HZVYG7BC-7Ybbf6SREYrhYOe0xQ@mail.gmail.com>

Dear Sir,
Am using the QHA contained in the espresso-4.2 also in espresso 4.3.
and my observation is that the matdyn.x is the one complaining and giving
the error:
Cannot match namelist object name al4.fc

So  also a Crash script which with error:
task #         0
     from write_dyn_mat : error #         1
     error opening the dyn mat file

This error is also contained in matdyn.out.

thanks
Musari A. A
Physics Dept
UNAAB


On Mon, Jun 25, 2012 at 1:23 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> On Mon, Jun 25, 2012 at 2:05 PM, Abolore Musari <abmus007 at gmail.com>wrote:
>
>> Pls while running the QHA examples after L have successfully complied the
>> QHA I got the following error. Pls any assistance will be appreciated.
>>
>> Dear Abolore,
> QHA is working fine for me. Which version and which example are you trying
> to run?
>
> best regards
>
>
>> --
>> Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
>> phone: +33 (0)1 44275 084 / skype: paulatz
>> www:   http://www-int.impmc.upmc.fr/~paulatto/
>> mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>>
>>
>>
>>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
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From tkaloni at gmail.com  Mon Jun 25 17:33:37 2012
From: tkaloni at gmail.com (Thaneshwor Kaloni)
Date: Mon, 25 Jun 2012 18:33:37 +0300
Subject: [Pw_forum] problem with soc+electric field calculations
In-Reply-To: <A712FD50-601C-488B-930A-3535A5D03938@epfl.ch>
References: <CABvS7QJYQZmRm=jv9Yp46p8qKLFPYN_SfqKGMoxZWnSOwpGDbA@mail.gmail.com>
	<A712FD50-601C-488B-930A-3535A5D03938@epfl.ch>
Message-ID: <CABvS7QKabhPzSS3R81kmuWPi6R=kgFw2q0+nrrkE35F7adXVoA@mail.gmail.com>

Dear Professor,

Thank you very much for prompt response.
Yes, I am using version 4.3.1 and I will check and let you
know with version 4.3.2.
Mean time I will try to run the jobs with tefield instead of lefield
and let you know.

Thank you again

On Mon, Jun 25, 2012 at 4:29 PM, Gabriele Sclauzero
<gabriele.sclauzero at epfl.ch> wrote:
> Dear Kaloni,
>
> I am trying to calculate the electronic structure of silicene with
> soc+electric field,
> but it does not work. The scf calculation abort without showing any
> error
>
>
> Are you sure? Which version are you using?
> From 4.3.2 on you should get an error message telling you that Berry phase +
> noncollinear calculations have not been implemented yet.
>
> but nscf
> calculation running well.
>
>
> This does not mean that the nscf results are correct.
> The previous scf calculation must have been completed without any error to
> ensure this.
>
> Since your system is two-dimensional, you can add an external electric field
> (perpendicular to the surface) using the sawtooth potential (tefield instead
> of lefield).
>
>
> GS
>
> ? Gabriele Sclauzero,?EPFL SB ITP CSEA
> ?? PH H2 462, Station 3,?CH-1015 Lausanne
>
>
>
>
>
>
>



-- 
Best regards, Kaloni
Web page:
http://sa.linkedin.com/pub/thaneshwor-kaloni/18/955/238

From lorenzo.paulatto at impmc.upmc.fr  Mon Jun 25 17:42:37 2012
From: lorenzo.paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Mon, 25 Jun 2012 17:42:37 +0200
Subject: [Pw_forum] running QHA examples
In-Reply-To: <CAOP21kK=Ge0+2ioiqPnOGw=HZVYG7BC-7Ybbf6SREYrhYOe0xQ@mail.gmail.com>
References: <CAOP21kJqq5bjZJ6aNf4pKv+cPHH8rvFQbYtNw5XqrE-aeiy+Aw@mail.gmail.com>
	<CAG+GtJfkitRTM1xVsgtM5U5oM+Zfm8oBCC4jwnGyi9Begyqx2A@mail.gmail.com>
	<CAOP21kK=Ge0+2ioiqPnOGw=HZVYG7BC-7Ybbf6SREYrhYOe0xQ@mail.gmail.com>
Message-ID: <CAG+GtJewxdxvjdWeCbHHWZkSWvut0ehRWQ1M2OmLyR5huWDnxQ@mail.gmail.com>

Yes, there is a small bug in the script which onyl shows with certain
compilers, open Edit_Me with a text editor and change:
     flfrc=$FC_file,
with
    flfrc='$FC_file',
i.e. add the quotes, then you should be able to run the example (it has not
yet finished for me, so I'm not 100% sure).

If you are also interested in the Debye temperature, there is another bug
to fix; open QHA/Include/Runnin and change
  $QHA_DIR/bin/Debye.x <PHDOS.out >>Theta_D
to
  $QHA_DIR/bin/Debye.x  >>Theta_D

This should allow you to run the examples.

bests regards, and good work

P.S. please note that if you had spent 30 seconds more writing your
request, and stating the code version and the example from the beginning, I
would have got an answer much earlier.



-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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From ranber14 at gmail.com  Mon Jun 25 17:43:38 2012
From: ranber14 at gmail.com (Ranber Thakur)
Date: Mon, 25 Jun 2012 17:43:38 +0200
Subject: [Pw_forum] (no subject)
Message-ID: <CAL9r4=JE2x3wDCEhO6Zy7q_y1G5kCMj5LktEJVSMXMZsHxB9Tw@mail.gmail.com>

Does anybody know about ?from calbec : error #   1  size mismatch?

I tried to use coulomb potential for H. I simply run for bond length
optimization of H2 molecule.
But it stops with the above error message after finishng the scf run.

Thanks in advance
Ranber
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From abmus007 at gmail.com  Mon Jun 25 17:57:09 2012
From: abmus007 at gmail.com (Abolore Musari)
Date: Mon, 25 Jun 2012 16:57:09 +0100
Subject: [Pw_forum] running QHA examples
In-Reply-To: <CAG+GtJewxdxvjdWeCbHHWZkSWvut0ehRWQ1M2OmLyR5huWDnxQ@mail.gmail.com>
References: <CAOP21kJqq5bjZJ6aNf4pKv+cPHH8rvFQbYtNw5XqrE-aeiy+Aw@mail.gmail.com>
	<CAG+GtJfkitRTM1xVsgtM5U5oM+Zfm8oBCC4jwnGyi9Begyqx2A@mail.gmail.com>
	<CAOP21kK=Ge0+2ioiqPnOGw=HZVYG7BC-7Ybbf6SREYrhYOe0xQ@mail.gmail.com>
	<CAG+GtJewxdxvjdWeCbHHWZkSWvut0ehRWQ1M2OmLyR5huWDnxQ@mail.gmail.com>
Message-ID: <CAOP21kLOG99=sdxeDBb=xp8e9tZJZKXG1Vkwx2Aa8RS787-3vA@mail.gmail.com>

Dear lorenzo
I must say U have solve a very big problem for me. Thank u so much
It has worked perfectly and I really appreciate ur assistance thanks so
much.

Thanks once again

musari A.A


On Mon, Jun 25, 2012 at 4:42 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> Yes, there is a small bug in the script which onyl shows with certain
> compilers, open Edit_Me with a text editor and change:
>      flfrc=$FC_file,
> with
>     flfrc='$FC_file',
> i.e. add the quotes, then you should be able to run the example (it has
> not yet finished for me, so I'm not 100% sure).
>
> If you are also interested in the Debye temperature, there is another bug
> to fix; open QHA/Include/Runnin and change
>   $QHA_DIR/bin/Debye.x <PHDOS.out >>Theta_D
> to
>   $QHA_DIR/bin/Debye.x  >>Theta_D
>
> This should allow you to run the examples.
>
> bests regards, and good work
>
> P.S. please note that if you had spent 30 seconds more writing your
> request, and stating the code version and the example from the beginning, I
> would have got an answer much earlier.
>
>
>
> --
> Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
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From gkucukdalyan at gmail.com  Mon Jun 25 21:12:56 2012
From: gkucukdalyan at gmail.com (Gulcin Tetiker)
Date: Mon, 25 Jun 2012 15:12:56 -0400
Subject: [Pw_forum] Charge density of each state
Message-ID: <7B78F2C8-460B-40AF-988A-5EE4FE1CF02F@gmail.com>

Hi All,

I need to calculate the charge density of each state ,not the total charge,and make a 2 and 3D plot of it. 

I could not figure out how to do so. Can someone please help me with this?

Thanks,

Gulcin



From modaresi.mohsen at gmail.com  Mon Jun 25 21:18:29 2012
From: modaresi.mohsen at gmail.com (Mohsen Modaresi)
Date: Mon, 25 Jun 2012 12:18:29 -0700
Subject: [Pw_forum] Charge density of each state
In-Reply-To: <7B78F2C8-460B-40AF-988A-5EE4FE1CF02F@gmail.com>
References: <7B78F2C8-460B-40AF-988A-5EE4FE1CF02F@gmail.com>
Message-ID: <CAM2BXVDZ0dYDyiE2Vdgv87JTw04WDcPtORu=7NUZ2aAYaLkoYA@mail.gmail.com>

Dear Gulcin,
You could do Projwfc calculation after a scf one. In the latest line of the
out put the code separate each atom to its orbitals and print the charge
density of each orbital.
Hope it helps.

On Mon, Jun 25, 2012 at 12:12 PM, Gulcin Tetiker <gkucukdalyan at gmail.com>wrote:

> Hi All,
>
> I need to calculate the charge density of each state ,not the total
> charge,and make a 2 and 3D plot of it.
>
> I could not figure out how to do so. Can someone please help me with this?
>
> Thanks,
>
> Gulcin
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Mohsen Modarresi,
PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran.
Phone +98-9133452131
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From ttduyle at gmail.com  Mon Jun 25 21:21:03 2012
From: ttduyle at gmail.com (Duy Le)
Date: Mon, 25 Jun 2012 15:21:03 -0400
Subject: [Pw_forum] Charge density of each state
In-Reply-To: <7B78F2C8-460B-40AF-988A-5EE4FE1CF02F@gmail.com>
References: <7B78F2C8-460B-40AF-988A-5EE4FE1CF02F@gmail.com>
Message-ID: <CAF-j6z_QCLxw_pSj4v2bRViG-sfU3wM5dMpREUkg-BjPMWPmDQ@mail.gmail.com>

Hi Gulcin,

For each Kohn-Sham state? Have you ever read the input description of PP.x?
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html
You just need to use appropriate plot_num and corresponding options.

-D
----------------------------------------------------
Duy Le
Postdoctoral Associate
Department of Physics
University of Central Florida.
Website: http://www.physics.ucf.edu/~dle


On Mon, Jun 25, 2012 at 3:12 PM, Gulcin Tetiker <gkucukdalyan at gmail.com> wrote:
> Hi All,
>
> I need to calculate the charge density of each state ,not the total charge,and make a 2 and 3D plot of it.
>
> I could not figure out how to do so. Can someone please help me with this?
>
> Thanks,
>
> Gulcin
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

From gkucukdalyan at gmail.com  Mon Jun 25 22:38:33 2012
From: gkucukdalyan at gmail.com (Gulcin Tetiker)
Date: Mon, 25 Jun 2012 16:38:33 -0400
Subject: [Pw_forum] Charge density of each state
In-Reply-To: <CAF-j6z_QCLxw_pSj4v2bRViG-sfU3wM5dMpREUkg-BjPMWPmDQ@mail.gmail.com>
References: <7B78F2C8-460B-40AF-988A-5EE4FE1CF02F@gmail.com>
	<CAF-j6z_QCLxw_pSj4v2bRViG-sfU3wM5dMpREUkg-BjPMWPmDQ@mail.gmail.com>
Message-ID: <38A00774-51B1-446E-858B-0D713AAC100E@gmail.com>

Thank you!

Gulcin

On Jun 25, 2012, at 3:21 PM, Duy Le <ttduyle at gmail.com> wrote:

> Hi Gulcin,
> 
> For each Kohn-Sham state? Have you ever read the input description of PP.x?
> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html
> You just need to use appropriate plot_num and corresponding options.
> 
> -D
> ----------------------------------------------------
> Duy Le
> Postdoctoral Associate
> Department of Physics
> University of Central Florida.
> Website: http://www.physics.ucf.edu/~dle
> 
> 
> On Mon, Jun 25, 2012 at 3:12 PM, Gulcin Tetiker <gkucukdalyan at gmail.com> wrote:
>> Hi All,
>> 
>> I need to calculate the charge density of each state ,not the total charge,and make a 2 and 3D plot of it.
>> 
>> I could not figure out how to do so. Can someone please help me with this?
>> 
>> Thanks,
>> 
>> Gulcin
>> 
>> 
>> _______________________________________________
>> 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 roozbehsanaei at yahoo.com  Mon Jun 25 22:43:40 2012
From: roozbehsanaei at yahoo.com (Roozbeh Sanaei)
Date: Mon, 25 Jun 2012 13:43:40 -0700 (PDT)
Subject: [Pw_forum] QE 5.0 compiled with Gfortran and iFort fails the
	check-cp.x.j and check-pw.x.j.
Message-ID: <1340657020.78900.YahooMailNeo@web161001.mail.bf1.yahoo.com>

Hi,
I have tried QE 5.0 CP and PW examples with GFortran and IFort compilers but both check-cp.x.j  and check-pw.x.j fialed for both of compilers.? examples some succeed and some failed in both conditions.? 


Which compiler and OS major developers use themselves? Can anybody suggest me a free compiler or even a verison of linux, together with Configuration Parameters which works? "best"? or "acceptable" with QE, (i.e. checks and examples can run without problem).


With Regards,
Roozbeh Sanaei

-----------------------------------------------------------------------------------
Full Report: (Ubuntu 12.04- OPTIPLEX 755)

Steps I have taken to Install Quantum Espresso:

0.? Installed fresh version of Ubuntu 12.04 on my system (OPTIPLEX 755)

1. I installed build-essential, gfortran and fftw3-dev by
?sudo apt-get install build-essential fftw3-dev gfortran

2. I got updates 
sudo apt-get update

3.? I entered Ubuntu as root,? Espresso folder copied into an accessible location (Home) and? software directory? made executable and?these permissions applied to enclosed files. otherwise I was receiving "permission denied".

5.In the main directory of Quantum espresso and? the configure I executed the bash file??./Configure then I entered command? make all.

7. After installation? I faced some errors in Running examples and tests. 




RESULTS:

GFORTRAN:

CPV directory:? 
autopilot_example
running CP? calculation with AUTOPILOT option...Segmentation fault (core dumped)
restart_Example
Starting the cp.x calculation (with fixed ions)...Segmentation fault (core dumped)

check-cp.x.j 
Checking o2-us-para-pbe....1..2..3..4.Segmentation fault (core dumped)
FAILED with error condition!



PW directory: 
Example01
running the scf calculation for Al...Segmentation fault (core dumped)

Example03
?running the MD calculation for Si in a 8 atom cell. G-point...Segmentation fault (core dumped)

Example06
?running the scf calculation for Ni...Segmentation fault (core dumped)

Exx_Example
?running the scf calculation for Si with nq = 1 ...Segmentation fault (core dumped)

ESM_Example
running the scf calculation for Al(111) with ESM bc2 (metal-slab-metal)
? (no applied field)...Segmentation fault (core dumped)

check-pw.x.j
Checking atom-lsda...Segmentation fault (core dumped)



IFORT:
I installed ifort (Intel? Fortran Composer XE 2011 for Linux) available at http://software.intel.com/en-us/articles/intel-compilers/
and executed these commands to determine the PATH
source /opt/intel/composer_xe_2011_sp1.10.319/bin/ia32/idbvars.sh
source /opt/intel/composer_xe_2011_sp1.10.319/pkg_bin/ifortvars.sh ia32

Then I configured? and Compiled it again and Then I got other problems


CPV directory:??

Example01
running the calculation with fixed ions, restart...forrtl: severe (174): SIGSEGV, segmentation fault occurred

Example05
?? running the calculation with electric field...forrtl: severe (174): SIGSEGV, segmentation fault occurred

check-pw.x.j
Checking o2-us-para-pbe....1.forrtl: severe (174): SIGSEGV, segmentation fault occurred




PW directory:? 

Example01running the scf calculation for Al...forrtl: severe (174): SIGSEGV, segmentation fault occurred


Example03
?running the MD calculation for Si in a 2 atom cell. G-point...forrtl: severe (174): SIGSEGV, segmentation fault occurred

Example06
? running the scf calculation for Cu...forrtl: severe (174): SIGSEGV, segmentation fault occurred

EXX_Example 

running the scf calculation for Si with nq = 2 ...forrtl: severe (174): SIGSEGV, segmentation fault occurred

check-pw.x.j
Checking berry...forrtl: severe (174): SIGSEGV, segmentation fault occurred??? ??? 



When I installed all updated on the linux, Example01, Example05 
CPV directory were run OK. but other problems still there!!! And both checks failed.? ?????? 

From giannozz at democritos.it  Tue Jun 26 03:22:55 2012
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Tue, 26 Jun 2012 03:22:55 +0200
Subject: [Pw_forum] QE 5.0 compiled with Gfortran and iFort fails the
	check-cp.x.j and check-pw.x.j.
In-Reply-To: <1340657020.78900.YahooMailNeo@web161001.mail.bf1.yahoo.com>
References: <1340657020.78900.YahooMailNeo@web161001.mail.bf1.yahoo.com>
Message-ID: <3E7C54A0-796D-4FD7-B8F5-7A32FD0062FE@democritos.it>

I think you need an exorcist for your computer. Recent versions
of both ifort and gfortran work perfectly on Linux machines.

P.

On Jun 25, 2012, at 22:43 , Roozbeh Sanaei wrote:

> Hi,
> I have tried QE 5.0 CP and PW examples with GFortran and IFort  
> compilers but both check-cp.x.j  and check-pw.x.j fialed for both  
> of compilers.  examples some succeed and some failed in both  
> conditions.
>
>
> Which compiler and OS major developers use themselves? Can anybody  
> suggest me a free compiler or even a verison of linux, together  
> with Configuration Parameters which works  "best"  or "acceptable"  
> with QE, (i.e. checks and examples can run without problem).
>
>
> With Regards,
> Roozbeh Sanaei
>
> ---------------------------------------------------------------------- 
> -------------
> Full Report: (Ubuntu 12.04- OPTIPLEX 755)
>
> Steps I have taken to Install Quantum Espresso:
>
> 0.  Installed fresh version of Ubuntu 12.04 on my system (OPTIPLEX  
> 755)
>
> 1. I installed build-essential, gfortran and fftw3-dev by
>  sudo apt-get install build-essential fftw3-dev gfortran
>
> 2. I got updates
> sudo apt-get update
>
> 3.  I entered Ubuntu as root,  Espresso folder copied into an  
> accessible location (Home) and  software directory  made executable  
> and these permissions applied to enclosed files. otherwise I was  
> receiving "permission denied".
>
> 5.In the main directory of Quantum espresso and  the configure I  
> executed the bash file  ./Configure then I entered command  make all.
>
> 7. After installation  I faced some errors in Running examples and  
> tests.
>
>
>
>
> RESULTS:
>
> GFORTRAN:
>
> CPV directory:
> autopilot_example
> running CP  calculation with AUTOPILOT option...Segmentation fault  
> (core dumped)
> restart_Example
> Starting the cp.x calculation (with fixed ions)...Segmentation  
> fault (core dumped)
>
> check-cp.x.j
> Checking o2-us-para-pbe....1..2..3..4.Segmentation fault (core dumped)
> FAILED with error condition!
>
>
>
> PW directory:
> Example01
> running the scf calculation for Al...Segmentation fault (core dumped)
>
> Example03
>  running the MD calculation for Si in a 8 atom cell. G- 
> point...Segmentation fault (core dumped)
>
> Example06
>  running the scf calculation for Ni...Segmentation fault (core dumped)
>
> Exx_Example
>  running the scf calculation for Si with nq = 1 ...Segmentation  
> fault (core dumped)
>
> ESM_Example
> running the scf calculation for Al(111) with ESM bc2 (metal-slab- 
> metal)
>   (no applied field)...Segmentation fault (core dumped)
>
> check-pw.x.j
> Checking atom-lsda...Segmentation fault (core dumped)
>
>
>
> IFORT:
> I installed ifort (Intel? Fortran Composer XE 2011 for Linux)  
> available at http://software.intel.com/en-us/articles/intel-compilers/
> and executed these commands to determine the PATH
> source /opt/intel/composer_xe_2011_sp1.10.319/bin/ia32/idbvars.sh
> source /opt/intel/composer_xe_2011_sp1.10.319/pkg_bin/ifortvars.sh  
> ia32
>
> Then I configured  and Compiled it again and Then I got other problems
>
>
> CPV directory:
>
> Example01
> running the calculation with fixed ions, restart...forrtl: severe  
> (174): SIGSEGV, segmentation fault occurred
>
> Example05
>    running the calculation with electric field...forrtl: severe  
> (174): SIGSEGV, segmentation fault occurred
>
> check-pw.x.j
> Checking o2-us-para-pbe....1.forrtl: severe (174): SIGSEGV,  
> segmentation fault occurred
>
>
>
>
> PW directory:
>
> Example01running the scf calculation for Al...forrtl: severe (174):  
> SIGSEGV, segmentation fault occurred
>
>
> Example03
>  running the MD calculation for Si in a 2 atom cell. G- 
> point...forrtl: severe (174): SIGSEGV, segmentation fault occurred
>
> Example06
>   running the scf calculation for Cu...forrtl: severe (174):  
> SIGSEGV, segmentation fault occurred
>
> EXX_Example
>
> running the scf calculation for Si with nq = 2 ...forrtl: severe  
> (174): SIGSEGV, segmentation fault occurred
>
> check-pw.x.j
> Checking berry...forrtl: severe (174): SIGSEGV, segmentation fault  
> occurred
>
>
>
> When I installed all updated on the linux, Example01, Example05
> CPV directory were run OK. but other problems still there!!! And  
> both checks failed.
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

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





From roozbehsanaei at yahoo.com  Tue Jun 26 04:01:05 2012
From: roozbehsanaei at yahoo.com (Roozbeh Sanaei)
Date: Mon, 25 Jun 2012 19:01:05 -0700 (PDT)
Subject: [Pw_forum] QE 5.0 compiled with Gfortran and iFort fails the
	check-cp.x.j and check-pw.x.j.
Message-ID: <1340676065.57544.YahooMailNeo@web161001.mail.bf1.yahoo.com>

Both GFortran and iFort Compile QE well without problem. BUT QE compiled with any of them, fails in Examples and Tests of the CPV and PW directories.

I have attached the report below:




RESULTS:


ERRORS:


GFORTRAN:
sudo apt-get install build-essential fftw3-dev gfortran

CPV directory:? 
autopilot_example
running CP? calculation with AUTOPILOT option...Segmentation fault (core dumped)
restart_Example
Starting the cp.x calculation (with fixed ions)...Segmentation fault (core dumped)

check-cp.x.j 
Checking o2-us-para-pbe....1..2..3..4.Segmentation fault (core dumped)
FAILED with error condition!



PW directory: 
Example01
running the scf calculation for Al...Segmentation fault (core dumped)

Example03
?running the MD calculation for Si in a 8 atom cell. G-point...Segmentation fault (core dumped)

Example06
?running the scf calculation for Ni...Segmentation fault (core dumped)

Exx_Example
?running the scf calculation for Si with nq = 1 ...Segmentation fault (core dumped)

ESM_Example
running the scf calculation for Al(111) with ESM bc2 (metal-slab-metal)
? (no applied field)...Segmentation fault (core dumped)

check-pw.x.j
Checking atom-lsda...Segmentation fault (core dumped)



IFORT:
I installed ifort (Intel? Fortran Composer XE 2011 for Linux) available at http://software.intel.com/en-us/articles/intel-compilers/
Then I set the pathes:
source /opt/intel/composer_xe_2011_sp1.10.319/bin/ia32/idbvars.sh
source /opt/intel/composer_xe_2011_sp1.10.319/pkg_bin/ifortvars.sh ia32

ERRORS:

CPV directory:??

Example01
running the calculation with fixed ions, restart...forrtl: severe (174): SIGSEGV, segmentation fault occurred

Example05
?? running the calculation with electric field...forrtl: severe (174): SIGSEGV, segmentation fault occurred

check-pw.x.j
Checking o2-us-para-pbe....1.forrtl: severe (174): SIGSEGV, segmentation fault occurred




PW directory:? 

Example01running the scf calculation for Al...forrtl: severe (174): SIGSEGV, segmentation fault occurred

Example03
?running the MD calculation for Si in a 2 atom cell. G-point...forrtl: severe (174): SIGSEGV, segmentation fault occurred

Example06
? running the scf calculation for Cu...forrtl: severe (174): SIGSEGV, segmentation fault occurred

EXX_Example 
running the scf calculation for Si with nq = 2 ...forrtl: severe (174): SIGSEGV, segmentation fault occurred

check-pw.x.j
Checking berry...forrtl: severe (174): SIGSEGV, segmentation fault occurred??? ??? 

From giannozz at democritos.it  Tue Jun 26 04:08:52 2012
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Tue, 26 Jun 2012 04:08:52 +0200
Subject: [Pw_forum] (no subject)
In-Reply-To: <CAL9r4=JE2x3wDCEhO6Zy7q_y1G5kCMj5LktEJVSMXMZsHxB9Tw@mail.gmail.com>
References: <CAL9r4=JE2x3wDCEhO6Zy7q_y1G5kCMj5LktEJVSMXMZsHxB9Tw@mail.gmail.com>
Message-ID: <F34CA912-917C-4FA6-BE07-40F5A9A33D6C@democritos.it>


On Jun 25, 2012, at 17:43 , Ranber Thakur wrote:

> Does anybody know about ?from calbec : error #   1  size mismatch?

it's an error I have fixed many times, but it shows up again all the  
time.
Not a big deal, actually, since it shows up only if you have no nonlocal
pseudopotentials. V.5.0? in line 97 of file PW/src/allocate_nlpot.f90,
remove "if ( nkb > 0 )"

P.

>
> I tried to use coulomb potential for H. I simply run for bond  
> length optimization of H2 molecule.
> But it stops with the above error message after finishng the scf run.
>
> Thanks in advance
> Ranber
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

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





From yccheng.nju at gmail.com  Tue Jun 26 09:27:48 2012
From: yccheng.nju at gmail.com (=?UTF-8?B?56iL6L+O5pil?=)
Date: Tue, 26 Jun 2012 10:27:48 +0300
Subject: [Pw_forum] where is qe-gipaw?
Message-ID: <CAAzEAhE+GGLzUOreoOVZXOLbc7EGG+_ywK718Nw78ueg9sPN5g@mail.gmail.com>

Dear all,
I tried to compile the gipaw for qe4.3.2 and 5.0.
When I try to make gipaw, both two QE version can not download gipaw from
qeforge.
I checked the QEforge and find that the latest gipaw is for 4.3.1.
How to compile gipaw for 4.3.2 or 5.0?
Thank you in advance.
Best,
-- 
Y. C. Cheng
Department of Physics
Nanjing University
Nanjing 210093
P. R. China
Tel: 86-25-83592907
Email: yccheng.nju at gmail.com
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From davide.ceresoli at istm.cnr.it  Tue Jun 26 10:26:48 2012
From: davide.ceresoli at istm.cnr.it (Davide Ceresoli)
Date: Tue, 26 Jun 2012 10:26:48 +0200
Subject: [Pw_forum] where is qe-gipaw?
In-Reply-To: <CAAzEAhE+GGLzUOreoOVZXOLbc7EGG+_ywK718Nw78ueg9sPN5g@mail.gmail.com>
References: <CAAzEAhE+GGLzUOreoOVZXOLbc7EGG+_ywK718Nw78ueg9sPN5g@mail.gmail.com>
Message-ID: <4FE97248.4020104@istm.cnr.it>

Dear Y.C. Cheng,
     I've introduced a bug in qe-gipaw 5.0 with ultrasoft
pseudos and I have removed the archive from qe-forge. It will
be reuploaded asap.

Davide


On 06/26/2012 09:27 AM, ??? wrote:
> Dear all,
> I tried to compile the gipaw for qe4.3.2 and 5.0.
> When I try to make gipaw, both two QE version can not download gipaw from qeforge.
> I checked the QEforge and find that the latest gipaw is for 4.3.1.
> How to compile gipaw for 4.3.2 or 5.0?
> Thank you in advance.
> Best,
> --
> Y. C. Cheng
> Department of Physics
> Nanjing University
> Nanjing 210093
> P. R. China
> Tel: 86-25-83592907
> Email: yccheng.nju at gmail.com <mailto:yccheng.nju at gmail.com>


From yccheng.nju at gmail.com  Tue Jun 26 10:44:13 2012
From: yccheng.nju at gmail.com (=?UTF-8?B?56iL6L+O5pil?=)
Date: Tue, 26 Jun 2012 11:44:13 +0300
Subject: [Pw_forum] where is qe-gipaw?
In-Reply-To: <4FE97248.4020104@istm.cnr.it>
References: <CAAzEAhE+GGLzUOreoOVZXOLbc7EGG+_ywK718Nw78ueg9sPN5g@mail.gmail.com>
	<4FE97248.4020104@istm.cnr.it>
Message-ID: <CAAzEAhFRQOXN7coC6XCt_g_K+DNUreVrMCmgZLQi-9SgSN65_Q@mail.gmail.com>

Dear Davide,
Thank you for quick reply.
Best, cheng

2012/6/26 Davide Ceresoli <davide.ceresoli at istm.cnr.it>
>
> Dear Y.C. Cheng,
> ? ? I've introduced a bug in qe-gipaw 5.0 with ultrasoft
> pseudos and I have removed the archive from qe-forge. It will
> be reuploaded asap.
>
> Davide
>
>
> On 06/26/2012 09:27 AM, ??? wrote:
> > Dear all,
> > I tried to compile the gipaw for qe4.3.2 and 5.0.
> > When I try to make gipaw, both two QE version can not download gipaw
> > from qeforge.
> > I checked the QEforge and find that the latest gipaw is for 4.3.1.
> > How to compile gipaw for 4.3.2 or 5.0?
> > Thank you in advance.
> > Best,
> > --
> > Y. C. Cheng
> > Department of Physics
> > Nanjing University
> > Nanjing 210093
> > P. R. China
> > Tel: 86-25-83592907
> > Email: yccheng.nju at gmail.com <mailto:yccheng.nju at gmail.com>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum




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

From hqzhou at nju.edu.cn  Tue Jun 26 10:36:31 2012
From: hqzhou at nju.edu.cn (Huiqun Zhou)
Date: Tue, 26 Jun 2012 16:36:31 +0800
Subject: [Pw_forum] where is qe-gipaw?
References: <CAAzEAhE+GGLzUOreoOVZXOLbc7EGG+_ywK718Nw78ueg9sPN5g@mail.gmail.com>
Message-ID: <4012041F197A437889D9AF07CD371D52@solarflare>

Hi,

It'll download the qe-gipaw-5.0.tar.gz from http://ge-forge.org/frs/download.php/198/ge-gipaw-5.0.tar.gz
automatically when run 
  make gipaw

If your frontend has no direct internet connection, you have to download it from the above URL and put
it into "archive" directory, then make gipaw.

dr. zhou huiqun
@earth sciences, nanjing university, china

  ----- Original Message ----- 
  From: ??? 
  To: PWSCF Forum 
  Sent: Tuesday, June 26, 2012 3:27 PM
  Subject: [Pw_forum] where is qe-gipaw?


  Dear all,
  I tried to compile the gipaw for qe4.3.2 and 5.0.
  When I try to make gipaw, both two QE version can not download gipaw from qeforge.
  I checked the QEforge and find that the latest gipaw is for 4.3.1.
  How to compile gipaw for 4.3.2 or 5.0?
  Thank you in advance.
  Best,
  -- 
  Y. C. Cheng
  Department of Physics
  Nanjing University
  Nanjing 210093
  P. R. China
  Tel: 86-25-83592907
  Email: yccheng.nju at gmail.com



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


  _______________________________________________
  Pw_forum mailing list
  Pw_forum at pwscf.org
  http://www.democritos.it/mailman/listinfo/pw_forum
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From ranber14 at gmail.com  Tue Jun 26 10:54:35 2012
From: ranber14 at gmail.com (Ranber Thakur)
Date: Tue, 26 Jun 2012 10:54:35 +0200
Subject: [Pw_forum] (no subject)
In-Reply-To: <F34CA912-917C-4FA6-BE07-40F5A9A33D6C@democritos.it>
References: <CAL9r4=JE2x3wDCEhO6Zy7q_y1G5kCMj5LktEJVSMXMZsHxB9Tw@mail.gmail.com>
	<F34CA912-917C-4FA6-BE07-40F5A9A33D6C@democritos.it>
Message-ID: <CAL9r4=KG__uXHq-uO7hx6xqcsvbkcPqHxse1b7Ooa8YfNkxG9A@mail.gmail.com>

thanks Paolo. it works.

On Tue, Jun 26, 2012 at 4:08 AM, Paolo Giannozzi <giannozz at democritos.it>wrote:

>
> On Jun 25, 2012, at 17:43 , Ranber Thakur wrote:
>
> > Does anybody know about ?from calbec : error #   1  size mismatch?
>
> it's an error I have fixed many times, but it shows up again all the
> time.
> Not a big deal, actually, since it shows up only if you have no nonlocal
> pseudopotentials. V.5.0? in line 97 of file PW/src/allocate_nlpot.f90,
> remove "if ( nkb > 0 )"
>
> P.
>
> >
> > I tried to use coulomb potential for H. I simply run for bond
> > length optimization of H2 molecule.
> > But it stops with the above error message after finishng the scf run.
> >
> > Thanks in advance
> > Ranber
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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From roozbehsanaei at yahoo.com  Tue Jun 26 11:24:51 2012
From: roozbehsanaei at yahoo.com (Roozbeh Sanaei)
Date: Tue, 26 Jun 2012 02:24:51 -0700 (PDT)
Subject: [Pw_forum] ANY Promising Compiler and OS for running QE 5.0 TESTS
	and Examples?
Message-ID: <1340702691.49510.YahooMailNeo@web161001.mail.bf1.yahoo.com>

Hi Everybody,
So far, I have tried many compilers and configurations , QE were Compiled successfully each time, but after compilation, many examples and both? tests in PW and CPV directories failed.

Could you please provide me ANY promising Configuration (Compiler,Prerequisites, OS) which is known already to work well? with QE 5.0. and provided examples and? tests and examples can run without segmentation fault.


Regards,
Roozbeh Sanaei,
National University of Singapore

From lorenzo.paulatto at impmc.upmc.fr  Tue Jun 26 11:57:58 2012
From: lorenzo.paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Tue, 26 Jun 2012 11:57:58 +0200
Subject: [Pw_forum] ANY Promising Compiler and OS for running QE 5.0
 TESTS and Examples?
In-Reply-To: <1340702691.49510.YahooMailNeo@web161001.mail.bf1.yahoo.com>
References: <1340702691.49510.YahooMailNeo@web161001.mail.bf1.yahoo.com>
Message-ID: <CAG+GtJeUox2gb6-d5tNg87c00GtQVBmYReTXVc565gQHpLu-qA@mail.gmail.com>

On Tue, Jun 26, 2012 at 11:24 AM, Roozbeh Sanaei <roozbehsanaei at yahoo.com>wrote:

> Hi Everybody,
> So far, I have tried many compilers and configurations , QE were Compiled
> successfully each time, but after compilation, many examples and both
> tests in PW and CPV directories failed.
>
> Could you please provide me ANY promising Configuration
> (Compiler,Prerequisites, OS) which is known already to work well  with QE
> 5.0. and provided examples and  tests and examples can run without
> segmentation fault.
>

Dear Roozbeh,
there are many such configurations. In particular almost every intel
compiler (except a.f.a.i.k 12.0.0, and 11.0.0) and mkl libraries; the most
recent gfortran versions, every g95 version (albeit, slowly); almost every
ibm compiler version and relative essl libraries (sometiems after editing
the make.sys a bit); a few and well apart versions of the sun/oracle
compiler; the official very expensive releases of the pathscale compiler
(the freely available "snapshot" are just crap); the amd supported open64
compiler...

I think your problem (from the previous email) is somewhere in your
configuration. For example, you should not compile QE as root. Unluckily
there is very little we can do to help you, as you did not provide any
information of the error you get (i.e. attach the entire output file instad
of just pasting one line) and you omit the exact version of the ifort
compiler.

As you are getting the same errors with the ifort and gfortran
configuration I can *guess* that the error may be something trivial, e.g.
the pseudopotentials not being downloaded correctly. But please, send us
the complete output of the relative errors to would be make it much easier
to find out. The outputs are in the result/ subdirectory for the examples;
for test XXX the output is written in a file called XXX.out in the same
directory.

bests regards, and good work


-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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From giannozz at democritos.it  Tue Jun 26 13:14:56 2012
From: giannozz at democritos.it (Paolo Giannozzi)
Date: Tue, 26 Jun 2012 13:14:56 +0200
Subject: [Pw_forum] ANY Promising Compiler and OS for running QE 5.0
	TESTS and Examples?
In-Reply-To: <1340702691.49510.YahooMailNeo@web161001.mail.bf1.yahoo.com>
References: <1340702691.49510.YahooMailNeo@web161001.mail.bf1.yahoo.com>
Message-ID: <BB784126-0707-4672-A801-E5A626FEC4FF@democritos.it>


On Jun 26, 2012, at 11:24 , Roozbeh Sanaei wrote:

> So far, I have tried many compilers and configurations , QE were  
> Compiled successfully each time, but after compilation, many  
> examples and both  tests in PW and CPV directories failed.

there is something VERY wrong with your PC. Libraries, likely.

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





From akohlmey at gmail.com  Tue Jun 26 13:20:30 2012
From: akohlmey at gmail.com (Axel Kohlmeyer)
Date: Tue, 26 Jun 2012 07:20:30 -0400
Subject: [Pw_forum] ANY Promising Compiler and OS for running QE 5.0
 TESTS and Examples?
In-Reply-To: <BB784126-0707-4672-A801-E5A626FEC4FF@democritos.it>
References: <1340702691.49510.YahooMailNeo@web161001.mail.bf1.yahoo.com>
	<BB784126-0707-4672-A801-E5A626FEC4FF@democritos.it>
Message-ID: <CADTmJ6GCW6QN+BxkbHamuoqwCvXPRQdKm_uS9gtXfcw5mr28tA@mail.gmail.com>

On Tue, Jun 26, 2012 at 7:14 AM, Paolo Giannozzi <giannozz at democritos.it> wrote:
>
> On Jun 26, 2012, at 11:24 , Roozbeh Sanaei wrote:
>
>> So far, I have tried many compilers and configurations , QE were
>> Compiled successfully each time, but after compilation, many
>> examples and both ?tests in PW and CPV directories failed.
>
> there is something VERY wrong with your PC. Libraries, likely.

segfaults might also be caused by too restrictive ulimit settings.

axel.


>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum



-- 
Dr. Axel Kohlmeyer
akohlmey at gmail.com ?http://goo.gl/1wk0

College of Science and Technology
Temple University, Philadelphia PA, USA.

From yccheng.nju at gmail.com  Tue Jun 26 15:25:57 2012
From: yccheng.nju at gmail.com (=?UTF-8?B?56iL6L+O5pil?=)
Date: Tue, 26 Jun 2012 16:25:57 +0300
Subject: [Pw_forum] Can xpectra.x calculate XAS for metal?
Message-ID: <CAAzEAhEVkj4CVyK=Tm4_D+gbnOHbwPJ4Xk0ypA3Y1ODh8f3BXQ@mail.gmail.com>

Dear all,
I have installed QE5.0 with xpectra installed.
I just tested the diamond example and it runs through.
In this example, the diamond is treated as insulator.(Of course!)
In the second step, xspectra.x can get the Fermi level of 0.94038144
Ry (12.8 eV).
If I set the system as metal with occupation "smearing", the
xspectra.x will complained when I try to get the Fermi level.
The error message is as below:
 Metallic case


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from input : error #         1
     Read fermi level from scf/nscf output
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

But the Fermi level printed in the scf output file is 15.88 eV.
My first question is why the two fermi level value are different so much.
Second question is whether xspectra.x can calculate the XAS for metalic system?
Thank you in advance.
Best,
-- 
Y. C. Cheng
Department of Physics
Nanjing University
Nanjing 210093
P. R. China
Tel: 86-25-83592907
Email: yccheng.nju at gmail.com

From gkucukdalyan at gmail.com  Tue Jun 26 17:43:20 2012
From: gkucukdalyan at gmail.com (Gulcin Kucukdalyan)
Date: Tue, 26 Jun 2012 11:43:20 -0400
Subject: [Pw_forum] Charge density of each state
In-Reply-To: <CAM2BXVDZ0dYDyiE2Vdgv87JTw04WDcPtORu=7NUZ2aAYaLkoYA@mail.gmail.com>
References: <7B78F2C8-460B-40AF-988A-5EE4FE1CF02F@gmail.com>
	<CAM2BXVDZ0dYDyiE2Vdgv87JTw04WDcPtORu=7NUZ2aAYaLkoYA@mail.gmail.com>
Message-ID: <CAOwUK0Dss3XFDCxbW9bL+08Kb=_S28Kn_wdYBCXLVU69a9RSkA@mail.gmail.com>

Can i plot it by using xcrysden?

Thanks,

Gulcin


On Mon, Jun 25, 2012 at 3:18 PM, Mohsen Modaresi
<modaresi.mohsen at gmail.com>wrote:

> Dear Gulcin,
> You could do Projwfc calculation after a scf one. In the latest line of
> the out put the code separate each atom to its orbitals and print the
> charge density of each orbital.
> Hope it helps.
>
> On Mon, Jun 25, 2012 at 12:12 PM, Gulcin Tetiker <gkucukdalyan at gmail.com>wrote:
>
>> Hi All,
>>
>> I need to calculate the charge density of each state ,not the total
>> charge,and make a 2 and 3D plot of it.
>>
>> I could not figure out how to do so. Can someone please help me with this?
>>
>> Thanks,
>>
>> Gulcin
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Mohsen Modarresi,
> PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran.
> Phone +98-9133452131
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
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From yccheng.nju at gmail.com  Tue Jun 26 21:20:42 2012
From: yccheng.nju at gmail.com (=?UTF-8?B?56iL6L+O5pil?=)
Date: Tue, 26 Jun 2012 22:20:42 +0300
Subject: [Pw_forum] where is qe-gipaw?
In-Reply-To: <4012041F197A437889D9AF07CD371D52@solarflare>
References: <CAAzEAhE+GGLzUOreoOVZXOLbc7EGG+_ywK718Nw78ueg9sPN5g@mail.gmail.com>
	<4012041F197A437889D9AF07CD371D52@solarflare>
Message-ID: <CAAzEAhHK8SbckoHhtUWp+=X4N9Gg4KfsvbCzsm2zPp0u_SDDOg@mail.gmail.com>

Thanks for the information.
The link provied seems unavailable.
Best, Cheng

2012/6/26 Huiqun Zhou <hqzhou at nju.edu.cn>:
> Hi,
>
> It'll download the qe-gipaw-5.0.tar.gz?from
> http://ge-forge.org/frs/download.php/198/ge-gipaw-5.0.tar.gz
> automatically when run
> ? make gipaw
>
> If your frontend has no direct internet connection, you have to download it
> from the above URL and put
> it into "archive" directory, then make gipaw.
>
> dr. zhou huiqun
> @earth sciences, nanjing university, china
>
>
> ----- Original Message -----
> From: ???
> To: PWSCF Forum
> Sent: Tuesday, June 26, 2012 3:27 PM
> Subject: [Pw_forum] where is qe-gipaw?
>
> Dear all,
> I tried to compile the gipaw for qe4.3.2 and 5.0.
> When I try to make gipaw, both two QE version can not download gipaw from
> qeforge.
> I checked the QEforge and find that the latest gipaw is for 4.3.1.
> How to compile gipaw for 4.3.2 or 5.0?
> Thank you in advance.
> Best,
> --
> Y. C. Cheng
> Department of Physics
> Nanjing University
> Nanjing 210093
> P. R. China
> Tel: 86-25-83592907
> Email: yccheng.nju at gmail.com
>
> ________________________________
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



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

From fratesi at mater.unimib.it  Wed Jun 27 10:07:23 2012
From: fratesi at mater.unimib.it (Guido Fratesi)
Date: Wed, 27 Jun 2012 10:07:23 +0200
Subject: [Pw_forum] Can xpectra.x calculate XAS for metal?
In-Reply-To: <CAAzEAhEVkj4CVyK=Tm4_D+gbnOHbwPJ4Xk0ypA3Y1ODh8f3BXQ@mail.gmail.com>
References: <CAAzEAhEVkj4CVyK=Tm4_D+gbnOHbwPJ4Xk0ypA3Y1ODh8f3BXQ@mail.gmail.com>
Message-ID: <4FEABF3B.6010905@mater.unimib.it>

Dear Cheng,

xspectra can handle metal systems: see for example PHYSICAL REVIEW B 80, 
075102 (2009) fig.3.

The Fermi level is taken as the zero of the spectrum, and might be used 
to cut and remove the spectrum below E_F. By editing the value of ef_r 
in input you should obtain the same spectrum, only shifted at different 
energies.

What is the Fermi level for your insulator? Notice, it will depend on 
the choice of occupation functions. So, probably xspectra was giving you 
the HOMO, while if you set smearing with gaussian functions you will get 
something close to (HOMO+LUMO)/2 (depending on occupied/empty DOSs). 
Indeed your E_F in this case is higher. In principle, for systems at 
T=0, anything in between the HOMO and the LUMO is reasonable. The 
resulting spectrum will not change but for the reference energy, it 
suffices that you do things consistently.

Hope this helps,
Guido

On 06/26/2012 03:25 PM, ??? wrote:
> Dear all,
> I have installed QE5.0 with xpectra installed.
> I just tested the diamond example and it runs through.
> In this example, the diamond is treated as insulator.(Of course!)
> In the second step, xspectra.x can get the Fermi level of 0.94038144
> Ry (12.8 eV).
> If I set the system as metal with occupation "smearing", the
> xspectra.x will complained when I try to get the Fermi level.
> The error message is as below:
>   Metallic case
>
>
>   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>       from input : error #         1
>       Read fermi level from scf/nscf output
>   %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>       stopping ...
>
> But the Fermi level printed in the scf output file is 15.88 eV.
> My first question is why the two fermi level value are different so much.
> Second question is whether xspectra.x can calculate the XAS for metalic system?
> Thank you in advance.
> Best,
>

-- 
Guido Fratesi

Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy


From yccheng.nju at gmail.com  Wed Jun 27 10:33:10 2012
From: yccheng.nju at gmail.com (=?UTF-8?B?56iL6L+O5pil?=)
Date: Wed, 27 Jun 2012 11:33:10 +0300
Subject: [Pw_forum] Can xpectra.x calculate XAS for metal?
In-Reply-To: <4FEABF3B.6010905@mater.unimib.it>
References: <CAAzEAhEVkj4CVyK=Tm4_D+gbnOHbwPJ4Xk0ypA3Y1ODh8f3BXQ@mail.gmail.com>
	<4FEABF3B.6010905@mater.unimib.it>
Message-ID: <CAAzEAhHceZqiYtFXFyUY4P-ETA4HgwrC+zEkwMm9L+k_njBkmA@mail.gmail.com>

Dear Guido Fratesi,
Thank you so much for the explaination.
Now I understand how to calculate the xas for the metalic system.
Best, Cheng

2012/6/27 Guido Fratesi <fratesi at mater.unimib.it>:
> Dear Cheng,
>
> xspectra can handle metal systems: see for example PHYSICAL REVIEW B 80,
> 075102 (2009) fig.3.
>
> The Fermi level is taken as the zero of the spectrum, and might be used
> to cut and remove the spectrum below E_F. By editing the value of ef_r
> in input you should obtain the same spectrum, only shifted at different
> energies.
>
> What is the Fermi level for your insulator? Notice, it will depend on
> the choice of occupation functions. So, probably xspectra was giving you
> the HOMO, while if you set smearing with gaussian functions you will get
> something close to (HOMO+LUMO)/2 (depending on occupied/empty DOSs).
> Indeed your E_F in this case is higher. In principle, for systems at
> T=0, anything in between the HOMO and the LUMO is reasonable. The
> resulting spectrum will not change but for the reference energy, it
> suffices that you do things consistently.
>
> Hope this helps,
> Guido
>
> On 06/26/2012 03:25 PM, ??? wrote:
>> Dear all,
>> I have installed QE5.0 with xpectra installed.
>> I just tested the diamond example and it runs through.
>> In this example, the diamond is treated as insulator.(Of course!)
>> In the second step, xspectra.x can get the Fermi level of 0.94038144
>> Ry (12.8 eV).
>> If I set the system as metal with occupation "smearing", the
>> xspectra.x will complained when I try to get the Fermi level.
>> The error message is as below:
>> ? Metallic case
>>
>>
>> ? %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>> ? ? ? from input : error # ? ? ? ? 1
>> ? ? ? Read fermi level from scf/nscf output
>> ? %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>
>> ? ? ? stopping ...
>>
>> But the Fermi level printed in the scf output file is 15.88 eV.
>> My first question is why the two fermi level value are different so much.
>> Second question is whether xspectra.x can calculate the XAS for metalic system?
>> Thank you in advance.
>> Best,
>>
>
> --
> Guido Fratesi
>
> Dipartimento di Scienza dei Materiali
> Universita` degli Studi di Milano-Bicocca
> via Cozzi 53, 20125 Milano, Italy
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum



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

From lmartinsamos at gmail.com  Wed Jun 27 12:41:30 2012
From: lmartinsamos at gmail.com (Layla Martin-Samos)
Date: Wed, 27 Jun 2012 12:41:30 +0200
Subject: [Pw_forum] Charge density of each state
In-Reply-To: <CAOwUK0Dss3XFDCxbW9bL+08Kb=_S28Kn_wdYBCXLVU69a9RSkA@mail.gmail.com>
References: <7B78F2C8-460B-40AF-988A-5EE4FE1CF02F@gmail.com>
	<CAM2BXVDZ0dYDyiE2Vdgv87JTw04WDcPtORu=7NUZ2aAYaLkoYA@mail.gmail.com>
	<CAOwUK0Dss3XFDCxbW9bL+08Kb=_S28Kn_wdYBCXLVU69a9RSkA@mail.gmail.com>
Message-ID: <CAGCSmJSs2zqTu5vZ2mbtnJHZcHq+_ek5XKMO_NfSJPRS_80UWw@mail.gmail.com>

Dear Gulcin, after the pwscf run, you will need to run PostProc code pp.x ,
asking for the correct output_format. Read this
http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html
carefuly.

best regards

Layla

2012/6/26 Gulcin Kucukdalyan <gkucukdalyan at gmail.com>

> Can i plot it by using xcrysden?
>
> Thanks,
>
> Gulcin
>
>
> On Mon, Jun 25, 2012 at 3:18 PM, Mohsen Modaresi <
> modaresi.mohsen at gmail.com> wrote:
>
>> Dear Gulcin,
>> You could do Projwfc calculation after a scf one. In the latest line of
>> the out put the code separate each atom to its orbitals and print the
>> charge density of each orbital.
>> Hope it helps.
>>
>> On Mon, Jun 25, 2012 at 12:12 PM, Gulcin Tetiker <gkucukdalyan at gmail.com>wrote:
>>
>>>  Hi All,
>>>
>>> I need to calculate the charge density of each state ,not the total
>>> charge,and make a 2 and 3D plot of it.
>>>
>>> I could not figure out how to do so. Can someone please help me with
>>> this?
>>>
>>> Thanks,
>>>
>>> Gulcin
>>>
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://www.democritos.it/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> Mohsen Modarresi,
>> PhD student of Solid State Physics, Ferdowsi University of Mashhad, Iran.
>> Phone +98-9133452131
>>
>>
>> _______________________________________________
>> 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
>
>
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From nazari at iasbs.ac.ir  Wed Jun 27 16:59:32 2012
From: nazari at iasbs.ac.ir (nazari at iasbs.ac.ir)
Date: Wed, 27 Jun 2012 19:29:32 +0430
Subject: [Pw_forum] Kohn-Sham  orbitals cube file
In-Reply-To: <CAGCSmJSs2zqTu5vZ2mbtnJHZcHq+_ek5XKMO_NfSJPRS_80UWw@mail.gmail.com>
References: <7B78F2C8-460B-40AF-988A-5EE4FE1CF02F@gmail.com>
	<CAM2BXVDZ0dYDyiE2Vdgv87JTw04WDcPtORu=7NUZ2aAYaLkoYA@mail.gmail.com>
	<CAOwUK0Dss3XFDCxbW9bL+08Kb=_S28Kn_wdYBCXLVU69a9RSkA@mail.gmail.com>
	<CAGCSmJSs2zqTu5vZ2mbtnJHZcHq+_ek5XKMO_NfSJPRS_80UWw@mail.gmail.com>
Message-ID: <5ba251587673aa3e6f817806dadee2de.squirrel@mail.iasbs.ac.ir>



Dear All,
I need to have a cube file including the Kohn-Sham?
orbitals?. How I can produce it from the pwscf output.
Regards
Fariba Nazari
IASBS







.

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

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From fratesi at mater.unimib.it  Wed Jun 27 17:26:50 2012
From: fratesi at mater.unimib.it (Guido Fratesi)
Date: Wed, 27 Jun 2012 17:26:50 +0200
Subject: [Pw_forum] Kohn-Sham  orbitals cube file
In-Reply-To: <5ba251587673aa3e6f817806dadee2de.squirrel@mail.iasbs.ac.ir>
References: <7B78F2C8-460B-40AF-988A-5EE4FE1CF02F@gmail.com>
	<CAM2BXVDZ0dYDyiE2Vdgv87JTw04WDcPtORu=7NUZ2aAYaLkoYA@mail.gmail.com>
	<CAOwUK0Dss3XFDCxbW9bL+08Kb=_S28Kn_wdYBCXLVU69a9RSkA@mail.gmail.com>
	<CAGCSmJSs2zqTu5vZ2mbtnJHZcHq+_ek5XKMO_NfSJPRS_80UWw@mail.gmail.com>
	<5ba251587673aa3e6f817806dadee2de.squirrel@mail.iasbs.ac.ir>
Message-ID: <4FEB263A.1000206@mater.unimib.it>

Dear Fariba,

after a pw.x (SCF) run, just execute pp.x with the proper option for 
output_format, see Doc/INPUT_PP.txt : Namely, output_format=6

It should be not much different than the charge density plot you find in 
espresso-5.0/PP/examples/example01
Notice: your file will contain one orbital at a time.

Regards,
Guido

On 06/27/2012 04:59 PM, nazari at iasbs.ac.ir wrote:
> Dear All,
> I need to have a cube file including the Kohn-Sham orbitals . How I can
> produce it from the pwscf output.
> Regards
> Fariba Nazari
> IASBS

-- 
Guido Fratesi

Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy

From gkucukdalyan at gmail.com  Wed Jun 27 19:41:54 2012
From: gkucukdalyan at gmail.com (Gulcin Tetiker)
Date: Wed, 27 Jun 2012 13:41:54 -0400
Subject: [Pw_forum] Charge density of each state
In-Reply-To: <CAF-j6z_QCLxw_pSj4v2bRViG-sfU3wM5dMpREUkg-BjPMWPmDQ@mail.gmail.com>
References: <7B78F2C8-460B-40AF-988A-5EE4FE1CF02F@gmail.com>
	<CAF-j6z_QCLxw_pSj4v2bRViG-sfU3wM5dMpREUkg-BjPMWPmDQ@mail.gmail.com>
Message-ID: <B4D5C843-6980-4DE3-9D87-09C87945B393@gmail.com>

Hi Duy,

Thank you for your response. It helped me a lot. I prepared the input file but getting error in the code. I believe the kband value is not correct. I am writing 
kband= band near fermi level. I think i should write it with numbers. What is the appropriate value for the kband? Thanks

Sent from my iPhone

On Jun 25, 2012, at 3:21 PM, Duy Le <ttduyle at gmail.com> wrote:

> Hi Gulcin,
> 
> For each Kohn-Sham state? Have you ever read the input description of PP.x?
> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html
> You just need to use appropriate plot_num and corresponding options.
> 
> -D
> ----------------------------------------------------
> Duy Le
> Postdoctoral Associate
> Department of Physics
> University of Central Florida.
> Website: http://www.physics.ucf.edu/~dle
> 
> 
> On Mon, Jun 25, 2012 at 3:12 PM, Gulcin Tetiker <gkucukdalyan at gmail.com> wrote:
>> Hi All,
>> 
>> I need to calculate the charge density of each state ,not the total charge,and make a 2 and 3D plot of it.
>> 
>> I could not figure out how to do so. Can someone please help me with this?
>> 
>> Thanks,
>> 
>> Gulcin
>> 
>> 
>> _______________________________________________
>> 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 gkucukdalyan at gmail.com  Wed Jun 27 22:11:59 2012
From: gkucukdalyan at gmail.com (Gulcin Kucukdalyan)
Date: Wed, 27 Jun 2012 16:11:59 -0400
Subject: [Pw_forum] Charge Density of Each State
Message-ID: <CAOwUK0AdpsGb-dYFY787ev8TVyC8eKzBaj+cqP69P61XpXzq6A@mail.gmail.com>

HI All,

I am trying to calculate the charge density of each state. I want to
calculate it for all high symmetry points, and for all the bands. i could
not figure out what values should i use for kpoint and kband. Could someone
please help me with this.

Thanks!



&inputpp
   prefix  = 'gli'
   outdir = '$TMP_DIR/'
   filplot = 'gli.pp'
   plot_num= 7
   kpoint =
   kband =
   spin_component = 0

/

 &plot
    nfile = 1
    filepp(1) = 'gli.pp'
    weight(1) = 1.0
    iflag = 3
    output_format = 5
    fileout = 'gli.xsf'
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From lorenzo.paulatto at impmc.upmc.fr  Wed Jun 27 22:54:25 2012
From: lorenzo.paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Wed, 27 Jun 2012 22:54:25 +0200
Subject: [Pw_forum] Charge Density of Each State
In-Reply-To: <CAOwUK0AdpsGb-dYFY787ev8TVyC8eKzBaj+cqP69P61XpXzq6A@mail.gmail.com>
References: <CAOwUK0AdpsGb-dYFY787ev8TVyC8eKzBaj+cqP69P61XpXzq6A@mail.gmail.com>
Message-ID: <CAG+GtJc6OGrpqPO6Xy6E_60b-fLxerwM-fwiFXrpzjZOx9eynA@mail.gmail.com>

On Wed, Jun 27, 2012 at 10:11 PM, Gulcin Kucukdalyan <gkucukdalyan at gmail.com
> wrote:

>    kpoint =
>    kband =
>

kpoint is the number of the k-ptoint, as written in output at the beginning
of the pw.x calculation.

kband is the band number, from the lower to the higher, the band energy is
also printed in output at the end of the pw.x calculation.

bests


-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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From gkucukdalyan at gmail.com  Wed Jun 27 23:03:17 2012
From: gkucukdalyan at gmail.com (Gulcin Tetiker)
Date: Wed, 27 Jun 2012 17:03:17 -0400
Subject: [Pw_forum] Charge Density of Each State
In-Reply-To: <CAG+GtJc6OGrpqPO6Xy6E_60b-fLxerwM-fwiFXrpzjZOx9eynA@mail.gmail.com>
References: <CAOwUK0AdpsGb-dYFY787ev8TVyC8eKzBaj+cqP69P61XpXzq6A@mail.gmail.com>
	<CAG+GtJc6OGrpqPO6Xy6E_60b-fLxerwM-fwiFXrpzjZOx9eynA@mail.gmail.com>
Message-ID: <A6B96387-5A0C-449E-9B84-FCE89E962443@gmail.com>

Thanks for the response. I used those numbers also but the code gave error. I guess they symbolize different things. For example, if we only wanna calculate the charge density in gamma point kpoint should be 1. Also, for kband someone use "band near fermi level". I was just wondering where can i get all these information

Regards,

On Jun 27, 2012, at 4:54 PM, Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr> wrote:

> On Wed, Jun 27, 2012 at 10:11 PM, Gulcin Kucukdalyan <gkucukdalyan at gmail.com> wrote:
>    kpoint = 
>    kband = 
> 
> kpoint is the number of the k-ptoint, as written in output at the beginning of the pw.x calculation.
> 
> kband is the band number, from the lower to the higher, the band energy is also printed in output at the end of the pw.x calculation.
> 
> bests
> 
> 
> -- 
> Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
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From lorenzo.paulatto at impmc.upmc.fr  Wed Jun 27 23:31:20 2012
From: lorenzo.paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Wed, 27 Jun 2012 23:31:20 +0200
Subject: [Pw_forum] Charge Density of Each State
In-Reply-To: <A6B96387-5A0C-449E-9B84-FCE89E962443@gmail.com>
References: <CAOwUK0AdpsGb-dYFY787ev8TVyC8eKzBaj+cqP69P61XpXzq6A@mail.gmail.com>
	<CAG+GtJc6OGrpqPO6Xy6E_60b-fLxerwM-fwiFXrpzjZOx9eynA@mail.gmail.com>
	<A6B96387-5A0C-449E-9B84-FCE89E962443@gmail.com>
Message-ID: <CAG+GtJfAZbi9SS0hOEQ5pHTs86PS8bviucCsX_Dt+JGiMNa6Kw@mail.gmail.com>

On Wed, Jun 27, 2012 at 11:03 PM, Gulcin Tetiker <gkucukdalyan at gmail.com>wrote:

> Thanks for the response. I used those numbers also but the code gave
> error. I guess they symbolize different things. For example, if we only
> wanna calculate the charge density in gamma point kpoint should be 1. Also,
> for kband someone use "band near fermi level". I was just wondering where
> can i get all these information
>

I do not understand what you mean by "band near fermi level".

kband is an interger positive number, it must be smaller or equal to the
number of bands.

If you are getting some erro, please report which error you get, maybe it
has nothing to do with the value of kband. A good idea is to alway provide
a copy of your input and out when you have a problem.

bests


-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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From ttduyle at gmail.com  Wed Jun 27 23:38:02 2012
From: ttduyle at gmail.com (Duy Le)
Date: Wed, 27 Jun 2012 17:38:02 -0400
Subject: [Pw_forum] Charge density of each state
In-Reply-To: <B4D5C843-6980-4DE3-9D87-09C87945B393@gmail.com>
References: <7B78F2C8-460B-40AF-988A-5EE4FE1CF02F@gmail.com>
	<CAF-j6z_QCLxw_pSj4v2bRViG-sfU3wM5dMpREUkg-BjPMWPmDQ@mail.gmail.com>
	<B4D5C843-6980-4DE3-9D87-09C87945B393@gmail.com>
Message-ID: <CAF-j6z9G2UFDMYRnTTfCEeXNiBTmYT1g=swZBO813dXuwHkJPQ@mail.gmail.com>

Yes. It should be an integer number corresponding to a band (Kohn-Sham
state) in which you are interested.
----------------------------------------------------
Duy Le
Postdoctoral Associate
Department of Physics
University of Central Florida.
Website: http://www.physics.ucf.edu/~dle


On Wed, Jun 27, 2012 at 1:41 PM, Gulcin Tetiker <gkucukdalyan at gmail.com>wrote:

> Hi Duy,
>
> Thank you for your response. It helped me a lot. I prepared the input file
> but getting error in the code. I believe the kband value is not correct. I
> am writing
> kband= band near fermi level. I think i should write it with numbers. What
> is the appropriate value for the kband? Thanks
>
> Sent from my iPhone
>
> On Jun 25, 2012, at 3:21 PM, Duy Le <ttduyle at gmail.com> wrote:
>
> > Hi Gulcin,
> >
> > For each Kohn-Sham state? Have you ever read the input description of
> PP.x?
> > http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html
> > You just need to use appropriate plot_num and corresponding options.
> >
> > -D
> > ----------------------------------------------------
> > Duy Le
> > Postdoctoral Associate
> > Department of Physics
> > University of Central Florida.
> > Website: http://www.physics.ucf.edu/~dle
> >
> >
> > On Mon, Jun 25, 2012 at 3:12 PM, Gulcin Tetiker <gkucukdalyan at gmail.com>
> wrote:
> >> Hi All,
> >>
> >> I need to calculate the charge density of each state ,not the total
> charge,and make a 2 and 3D plot of it.
> >>
> >> I could not figure out how to do so. Can someone please help me with
> this?
> >>
> >> Thanks,
> >>
> >> Gulcin
> >>
> >>
> >> _______________________________________________
> >> 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
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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From gkucukdalyan at gmail.com  Thu Jun 28 00:19:27 2012
From: gkucukdalyan at gmail.com (Gulcin Kucukdalyan)
Date: Wed, 27 Jun 2012 18:19:27 -0400
Subject: [Pw_forum] Charge Density of Each State
In-Reply-To: <CAG+GtJfAZbi9SS0hOEQ5pHTs86PS8bviucCsX_Dt+JGiMNa6Kw@mail.gmail.com>
References: <CAOwUK0AdpsGb-dYFY787ev8TVyC8eKzBaj+cqP69P61XpXzq6A@mail.gmail.com>
	<CAG+GtJc6OGrpqPO6Xy6E_60b-fLxerwM-fwiFXrpzjZOx9eynA@mail.gmail.com>
	<A6B96387-5A0C-449E-9B84-FCE89E962443@gmail.com>
	<CAG+GtJfAZbi9SS0hOEQ5pHTs86PS8bviucCsX_Dt+JGiMNa6Kw@mail.gmail.com>
Message-ID: <CAOwUK0Ch+MHn5sLn_wu8Gw8XFP8rV+PTDsd6yvY16m69UY8nsw@mail.gmail.com>

Below is my input and output file:

INpiut:

 # self-consistent calculation
    cat > gli.scf.in << EOF
 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='gli',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system
    ibrav=  4, celldm(1) =8.0777, celldm(3)=0.83305, nat=  7, ntyp= 2,
    ecutwfc =60.0,
    ecutrho = 500.0
 occupations='smearing', smearing='methfessel-paxton', degauss=0.02
 /
 &electrons
    mixing_mode = 'plain'
    mixing_beta = 0.7
    conv_thr =  1.0d-7
 /
ATOMIC_SPECIES
 C   12.0107  C.pz-rrkjus.UPF
 Li  6.9142   Li.pz-n-vbc.UPF
ATOMIC_POSITIONS
C       -0.000169177  -0.000292351   0.000000000
C        0.333413183  -0.000292351   0.000000000
C        0.500204479   0.288597992   0.000000000
C        0.333413183   0.577488334   0.000000000
C       -0.000169177   0.577488334   0.000000000
C       -0.166960373   0.288597992   0.000000000
Li       0.166621953   0.288597992   0.416524683
K_POINTS AUTOMATIC
5 5 6 0 0 0
EOF
    $ECHO "  running the scf calculation for Gr-Li...\c"
    $PW_COMMAND < gli.scf.in > gli.scf.out
    check_failure $?
    $ECHO " done"

# post-processing for charge density
cat > gli.pp.in << EOF
   &inputpp
   prefix  = 'gli'
   outdir = '$TMP_DIR/'
   filplot = 'gli.pp'
   plot_num= 7
   kpoint = 36
   kband = 32
   spin_component = 0

/

 &plot
    nfile = 1
    filepp(1) = 'gli.pp'
    weight(1) = 1.0
    iflag = 3
    output_format = 5
    fileout = 'gli.xsf'
    /


Output:

  Plotting k_point =  36  band = 32

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

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from local_dos : error #         1
     wrong band specified
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from local_dos : error #         1
     wrong band specified
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from local_dos : error #         1
     wrong band specified
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
     from local_dos : error #         1
     wrong band specified
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from local_dos : error #         1
     wrong band specified
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from local_dos : error #         1
     wrong band specified
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

Thank you



On Wed, Jun 27, 2012 at 5:31 PM, Lorenzo Paulatto <
lorenzo.paulatto at impmc.upmc.fr> wrote:

> On Wed, Jun 27, 2012 at 11:03 PM, Gulcin Tetiker <gkucukdalyan at gmail.com>wrote:
>
>> Thanks for the response. I used those numbers also but the code gave
>> error. I guess they symbolize different things. For example, if we only
>> wanna calculate the charge density in gamma point kpoint should be 1. Also,
>> for kband someone use "band near fermi level". I was just wondering where
>> can i get all these information
>>
>
> I do not understand what you mean by "band near fermi level".
>
> kband is an interger positive number, it must be smaller or equal to the
> number of bands.
>
> If you are getting some erro, please report which error you get, maybe it
> has nothing to do with the value of kband. A good idea is to alway provide
> a copy of your input and out when you have a problem.
>
> bests
>
>
> --
> Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
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From ttduyle at gmail.com  Thu Jun 28 00:27:55 2012
From: ttduyle at gmail.com (Duy Le)
Date: Wed, 27 Jun 2012 18:27:55 -0400
Subject: [Pw_forum] Charge Density of Each State
In-Reply-To: <CAOwUK0Ch+MHn5sLn_wu8Gw8XFP8rV+PTDsd6yvY16m69UY8nsw@mail.gmail.com>
References: <CAOwUK0AdpsGb-dYFY787ev8TVyC8eKzBaj+cqP69P61XpXzq6A@mail.gmail.com>
	<CAG+GtJc6OGrpqPO6Xy6E_60b-fLxerwM-fwiFXrpzjZOx9eynA@mail.gmail.com>
	<A6B96387-5A0C-449E-9B84-FCE89E962443@gmail.com>
	<CAG+GtJfAZbi9SS0hOEQ5pHTs86PS8bviucCsX_Dt+JGiMNa6Kw@mail.gmail.com>
	<CAOwUK0Ch+MHn5sLn_wu8Gw8XFP8rV+PTDsd6yvY16m69UY8nsw@mail.gmail.com>
Message-ID: <CAF-j6z_n9Ghy9cdjzC5o=qmK+NffGFTB8Mx+8-AC35HyqZ6iqQ@mail.gmail.com>

You should check out how many bands you have in your calculations. It looks
like to me that you don't have that many bands.
6 C + 1 Li -> 25 electrons????
----------------------------------------------------
Duy Le
Postdoctoral Associate
Department of Physics
University of Central Florida.
Website: http://www.physics.ucf.edu/~dle


On Wed, Jun 27, 2012 at 6:19 PM, Gulcin Kucukdalyan
<gkucukdalyan at gmail.com>wrote:

> Below is my input and output file:
>
> INpiut:
>
>  # self-consistent calculation
>     cat > gli.scf.in << EOF
>  &control
>     calculation = 'scf'
>     restart_mode='from_scratch',
>     prefix='gli',
>     pseudo_dir = '$PSEUDO_DIR/',
>     outdir='$TMP_DIR/'
>  /
>  &system
>     ibrav=  4, celldm(1) =8.0777, celldm(3)=0.83305, nat=  7, ntyp= 2,
>     ecutwfc =60.0,
>     ecutrho = 500.0
>  occupations='smearing', smearing='methfessel-paxton', degauss=0.02
>  /
>  &electrons
>     mixing_mode = 'plain'
>     mixing_beta = 0.7
>     conv_thr =  1.0d-7
>  /
> ATOMIC_SPECIES
>  C   12.0107  C.pz-rrkjus.UPF
>  Li  6.9142   Li.pz-n-vbc.UPF
> ATOMIC_POSITIONS
> C       -0.000169177  -0.000292351   0.000000000
> C        0.333413183  -0.000292351   0.000000000
> C        0.500204479   0.288597992   0.000000000
> C        0.333413183   0.577488334   0.000000000
> C       -0.000169177   0.577488334   0.000000000
> C       -0.166960373   0.288597992   0.000000000
> Li       0.166621953   0.288597992   0.416524683
> K_POINTS AUTOMATIC
> 5 5 6 0 0 0
> EOF
>     $ECHO "  running the scf calculation for Gr-Li...\c"
>     $PW_COMMAND < gli.scf.in > gli.scf.out
>     check_failure $?
>     $ECHO " done"
>
> # post-processing for charge density
> cat > gli.pp.in << EOF
>    &inputpp
>    prefix  = 'gli'
>    outdir = '$TMP_DIR/'
>    filplot = 'gli.pp'
>    plot_num= 7
>    kpoint = 36
>    kband = 32
>    spin_component = 0
>
> /
>
>  &plot
>     nfile = 1
>     filepp(1) = 'gli.pp'
>     weight(1) = 1.0
>     iflag = 3
>     output_format = 5
>     fileout = 'gli.xsf'
>     /
>
>
> Output:
>
>   Plotting k_point =  36  band = 32
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from local_dos : error #         1
>      wrong band specified
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from local_dos : error #         1
>      wrong band specified
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from local_dos : error #         1
>      wrong band specified
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>      from local_dos : error #         1
>      wrong band specified
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from local_dos : error #         1
>      wrong band specified
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from local_dos : error #         1
>      wrong band specified
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
> Thank you
>
>
>
>  On Wed, Jun 27, 2012 at 5:31 PM, Lorenzo Paulatto <
> lorenzo.paulatto at impmc.upmc.fr> wrote:
>
>>  On Wed, Jun 27, 2012 at 11:03 PM, Gulcin Tetiker <gkucukdalyan at gmail.com
>> > wrote:
>>
>>> Thanks for the response. I used those numbers also but the code gave
>>> error. I guess they symbolize different things. For example, if we only
>>> wanna calculate the charge density in gamma point kpoint should be 1. Also,
>>> for kband someone use "band near fermi level". I was just wondering where
>>> can i get all these information
>>>
>>
>> I do not understand what you mean by "band near fermi level".
>>
>> kband is an interger positive number, it must be smaller or equal to the
>> number of bands.
>>
>> If you are getting some erro, please report which error you get, maybe it
>> has nothing to do with the value of kband. A good idea is to alway provide
>> a copy of your input and out when you have a problem.
>>
>> bests
>>
>>
>> --
>> Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
>> phone: +33 (0)1 44275 084 / skype: paulatz
>> www:   http://www-int.impmc.upmc.fr/~paulatto/
>> mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
>>
>>
>> _______________________________________________
>> 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
>
>
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From fratesi at mater.unimib.it  Thu Jun 28 11:19:54 2012
From: fratesi at mater.unimib.it (Guido Fratesi)
Date: Thu, 28 Jun 2012 11:19:54 +0200
Subject: [Pw_forum] Charge Density of Each State
In-Reply-To: <CAOwUK0Ch+MHn5sLn_wu8Gw8XFP8rV+PTDsd6yvY16m69UY8nsw@mail.gmail.com>
References: <CAOwUK0AdpsGb-dYFY787ev8TVyC8eKzBaj+cqP69P61XpXzq6A@mail.gmail.com>
	<CAG+GtJc6OGrpqPO6Xy6E_60b-fLxerwM-fwiFXrpzjZOx9eynA@mail.gmail.com>
	<A6B96387-5A0C-449E-9B84-FCE89E962443@gmail.com>
	<CAG+GtJfAZbi9SS0hOEQ5pHTs86PS8bviucCsX_Dt+JGiMNa6Kw@mail.gmail.com>
	<CAOwUK0Ch+MHn5sLn_wu8Gw8XFP8rV+PTDsd6yvY16m69UY8nsw@mail.gmail.com>
Message-ID: <4FEC21BA.9060103@mater.unimib.it>

BTW, your cutoffs are larger than what I would have expected. Are you 
sure you really need them to converge your calculations?
Guido

On 06/28/2012 12:19 AM, Gulcin Kucukdalyan wrote:
> Below is my input and output file:
>
> INpiut:
>
>   # self-consistent calculation
>      cat > gli.scf.in <http://gli.scf.in> << EOF
>   &control
>      calculation = 'scf'
>      restart_mode='from_scratch',
>      prefix='gli',
>      pseudo_dir = '$PSEUDO_DIR/',
>      outdir='$TMP_DIR/'
>   /
>   &system
>      ibrav=  4, celldm(1) =8.0777, celldm(3)=0.83305, nat=  7, ntyp= 2,
>      ecutwfc =60.0,
>      ecutrho = 500.0
>   occupations='smearing', smearing='methfessel-paxton', degauss=0.02
>   /
>   &electrons
>      mixing_mode = 'plain'
>      mixing_beta = 0.7
>      conv_thr =  1.0d-7
>   /
> ATOMIC_SPECIES
>   C   12.0107  C.pz-rrkjus.UPF
>   Li  6.9142   Li.pz-n-vbc.UPF
> ATOMIC_POSITIONS
> C       -0.000169177  -0.000292351   0.000000000
> C        0.333413183  -0.000292351   0.000000000
> C        0.500204479   0.288597992   0.000000000
> C        0.333413183   0.577488334   0.000000000
> C       -0.000169177   0.577488334   0.000000000
> C       -0.166960373   0.288597992   0.000000000
> Li       0.166621953   0.288597992   0.416524683
> K_POINTS AUTOMATIC
> 5 5 6 0 0 0
> EOF

-- 
Guido Fratesi

Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy

From giannozz at democritos.it  Thu Jun 28 15:54:14 2012
From: giannozz at democritos.it (giannozz at democritos.it)
Date: Thu, 28 Jun 2012 15:54:14 +0200
Subject: [Pw_forum] problem with soc+electric field calculations
In-Reply-To: <CABvS7QJYQZmRm=jv9Yp46p8qKLFPYN_SfqKGMoxZWnSOwpGDbA@mail.gmail.com>
References: <CABvS7QJYQZmRm=jv9Yp46p8qKLFPYN_SfqKGMoxZWnSOwpGDbA@mail.gmail.com>
Message-ID: <20120628155414.w2v032x14w0g8o8c@mail.democritos.it>

Quoting Thaneshwor Kaloni <tkaloni at gmail.com>:

> I am trying to calculate the electronic structure of silicene with
> soc+electric field

I do not think electric fields (Berry) are implemented in the
noncolinear and spin-orbit case

Paolo



----------------------------------------------------------------
This message was sent using IMP, the Internet Messaging Program.


From tkaloni at gmail.com  Thu Jun 28 16:38:54 2012
From: tkaloni at gmail.com (Thaneshwor Kaloni)
Date: Thu, 28 Jun 2012 17:38:54 +0300
Subject: [Pw_forum] problem with soc+electric field calculations
In-Reply-To: <20120628155414.w2v032x14w0g8o8c@mail.democritos.it>
References: <CABvS7QJYQZmRm=jv9Yp46p8qKLFPYN_SfqKGMoxZWnSOwpGDbA@mail.gmail.com>
	<20120628155414.w2v032x14w0g8o8c@mail.democritos.it>
Message-ID: <CABvS7QL2DhDJXWE4wTz5A-3TLiSb=-+6WnuH6LVJq0i4BJDPtQ@mail.gmail.com>

Dear Professor Paolo,

Thank you very much for your reply.
In fact, professor Gabriele Sclauzero suggested me that electric
field via dipole correction is implemented and I used same as a result
resolved my problem. Thank to professor Gabriele Sclauzero!

Best regards, Kaloni

On Thu, Jun 28, 2012 at 4:54 PM, <giannozz at democritos.it> wrote:

> Quoting Thaneshwor Kaloni <tkaloni at gmail.com>:
>
>  I am trying to calculate the electronic structure of silicene with
>> soc+electric field
>>
>
> I do not think electric fields (Berry) are implemented in the
> noncolinear and spin-orbit case
>
> Paolo
>
>
>
> ------------------------------**------------------------------**----
> This message was sent using IMP, the Internet Messaging Program.
>
>


-- 
Best regards, Kaloni
Web page:
http://sa.linkedin.com/pub/thaneshwor-kaloni/18/955/238
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From gkucukdalyan at gmail.com  Thu Jun 28 16:46:41 2012
From: gkucukdalyan at gmail.com (Gulcin Tetiker)
Date: Thu, 28 Jun 2012 10:46:41 -0400
Subject: [Pw_forum] Charge Density of Each State
In-Reply-To: <CAF-j6z_n9Ghy9cdjzC5o=qmK+NffGFTB8Mx+8-AC35HyqZ6iqQ@mail.gmail.com>
References: <CAOwUK0AdpsGb-dYFY787ev8TVyC8eKzBaj+cqP69P61XpXzq6A@mail.gmail.com>
	<CAG+GtJc6OGrpqPO6Xy6E_60b-fLxerwM-fwiFXrpzjZOx9eynA@mail.gmail.com>
	<A6B96387-5A0C-449E-9B84-FCE89E962443@gmail.com>
	<CAG+GtJfAZbi9SS0hOEQ5pHTs86PS8bviucCsX_Dt+JGiMNa6Kw@mail.gmail.com>
	<CAOwUK0Ch+MHn5sLn_wu8Gw8XFP8rV+PTDsd6yvY16m69UY8nsw@mail.gmail.com>
	<CAF-j6z_n9Ghy9cdjzC5o=qmK+NffGFTB8Mx+8-AC35HyqZ6iqQ@mail.gmail.com>
Message-ID: <C2AA4200-6CAA-4613-AE56-1122CC543820@gmail.com>

Thanks Duy. I changed it to 25 but it still gives error. 

On Jun 27, 2012, at 6:27 PM, Duy Le <ttduyle at gmail.com> wrote:

> You should check out how many bands you have in your calculations. It looks like to me that you don't have that many bands.
> 6 C + 1 Li -> 25 electrons????
> ----------------------------------------------------
> Duy Le
> Postdoctoral Associate
> Department of Physics
> University of Central Florida.
> Website: http://www.physics.ucf.edu/~dle
> 
> 
> On Wed, Jun 27, 2012 at 6:19 PM, Gulcin Kucukdalyan <gkucukdalyan at gmail.com> wrote:
> Below is my input and output file:
> 
> INpiut:
> 
>  # self-consistent calculation
>     cat > gli.scf.in << EOF
>  &control
>     calculation = 'scf'
>     restart_mode='from_scratch',
>     prefix='gli',
>     pseudo_dir = '$PSEUDO_DIR/',
>     outdir='$TMP_DIR/'
>  /
>  &system
>     ibrav=  4, celldm(1) =8.0777, celldm(3)=0.83305, nat=  7, ntyp= 2,
>     ecutwfc =60.0,
>     ecutrho = 500.0
>  occupations='smearing', smearing='methfessel-paxton', degauss=0.02
>  /
>  &electrons
>     mixing_mode = 'plain'
>     mixing_beta = 0.7
>     conv_thr =  1.0d-7
>  /
> ATOMIC_SPECIES
>  C   12.0107  C.pz-rrkjus.UPF
>  Li  6.9142   Li.pz-n-vbc.UPF
> ATOMIC_POSITIONS
> C       -0.000169177  -0.000292351   0.000000000
> C        0.333413183  -0.000292351   0.000000000
> C        0.500204479   0.288597992   0.000000000
> C        0.333413183   0.577488334   0.000000000
> C       -0.000169177   0.577488334   0.000000000
> C       -0.166960373   0.288597992   0.000000000
> Li       0.166621953   0.288597992   0.416524683
> K_POINTS AUTOMATIC
> 5 5 6 0 0 0 
> EOF
>     $ECHO "  running the scf calculation for Gr-Li...\c"
>     $PW_COMMAND < gli.scf.in > gli.scf.out
>     check_failure $?
>     $ECHO " done"
> 
> # post-processing for charge density
> cat > gli.pp.in << EOF
>    &inputpp
>    prefix  = 'gli'
>    outdir = '$TMP_DIR/'
>    filplot = 'gli.pp'
>    plot_num= 7
>    kpoint = 36
>    kband = 32
>    spin_component = 0
>    
> /
> 
>  &plot
>     nfile = 1
>     filepp(1) = 'gli.pp'
>     weight(1) = 1.0
>     iflag = 3
>     output_format = 5
>     fileout = 'gli.xsf'
>     /
> 
> 
> Output:
> 
>   Plotting k_point =  36  band = 32
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from local_dos : error #         1
>      wrong band specified
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from local_dos : error #         1
>      wrong band specified
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from local_dos : error #         1
>      wrong band specified
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
>      from local_dos : error #         1
>      wrong band specified
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from local_dos : error #         1
>      wrong band specified
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from local_dos : error #         1
>      wrong band specified
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>      stopping ...
> 
> Thank you
> 
> 
> 
> On Wed, Jun 27, 2012 at 5:31 PM, Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr> wrote:
> On Wed, Jun 27, 2012 at 11:03 PM, Gulcin Tetiker <gkucukdalyan at gmail.com> wrote:
> Thanks for the response. I used those numbers also but the code gave error. I guess they symbolize different things. For example, if we only wanna calculate the charge density in gamma point kpoint should be 1. Also, for kband someone use "band near fermi level". I was just wondering where can i get all these information
> 
> I do not understand what you mean by "band near fermi level". 
> 
> kband is an interger positive number, it must be smaller or equal to the number of bands.
> 
> If you are getting some erro, please report which error you get, maybe it has nothing to do with the value of kband. A good idea is to alway provide a copy of your input and out when you have a problem.
> 
> bests
> 
> 
> -- 
> Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
> 
> 
> _______________________________________________
> 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
> 
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
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From giannozz at democritos.it  Thu Jun 28 16:53:01 2012
From: giannozz at democritos.it (giannozz at democritos.it)
Date: Thu, 28 Jun 2012 16:53:01 +0200
Subject: [Pw_forum] Charge Density of Each State
In-Reply-To: <C2AA4200-6CAA-4613-AE56-1122CC543820@gmail.com>
References: <CAOwUK0AdpsGb-dYFY787ev8TVyC8eKzBaj+cqP69P61XpXzq6A@mail.gmail.com>
	<CAG+GtJc6OGrpqPO6Xy6E_60b-fLxerwM-fwiFXrpzjZOx9eynA@mail.gmail.com>
	<A6B96387-5A0C-449E-9B84-FCE89E962443@gmail.com>
	<CAG+GtJfAZbi9SS0hOEQ5pHTs86PS8bviucCsX_Dt+JGiMNa6Kw@mail.gmail.com>
	<CAOwUK0Ch+MHn5sLn_wu8Gw8XFP8rV+PTDsd6yvY16m69UY8nsw@mail.gmail.com>
	<CAF-j6z_n9Ghy9cdjzC5o=qmK+NffGFTB8Mx+8-AC35HyqZ6iqQ@mail.gmail.com>
	<C2AA4200-6CAA-4613-AE56-1122CC543820@gmail.com>
Message-ID: <20120628165301.uv7ujpypcsoks8o4@mail.democritos.it>

Quoting Gulcin Tetiker <gkucukdalyan at gmail.com>:

> Thanks Duy. I changed it to 25 but it still gives error.

of course it does: your input produces 17 bands

Paolo


----------------------------------------------------------------
This message was sent using IMP, the Internet Messaging Program.


From gkucukdalyan at gmail.com  Thu Jun 28 17:03:14 2012
From: gkucukdalyan at gmail.com (Gulcin Tetiker)
Date: Thu, 28 Jun 2012 11:03:14 -0400
Subject: [Pw_forum] Charge Density of Each State
In-Reply-To: <20120628165301.uv7ujpypcsoks8o4@mail.democritos.it>
References: <CAOwUK0AdpsGb-dYFY787ev8TVyC8eKzBaj+cqP69P61XpXzq6A@mail.gmail.com>
	<CAG+GtJc6OGrpqPO6Xy6E_60b-fLxerwM-fwiFXrpzjZOx9eynA@mail.gmail.com>
	<A6B96387-5A0C-449E-9B84-FCE89E962443@gmail.com>
	<CAG+GtJfAZbi9SS0hOEQ5pHTs86PS8bviucCsX_Dt+JGiMNa6Kw@mail.gmail.com>
	<CAOwUK0Ch+MHn5sLn_wu8Gw8XFP8rV+PTDsd6yvY16m69UY8nsw@mail.gmail.com>
	<CAF-j6z_n9Ghy9cdjzC5o=qmK+NffGFTB8Mx+8-AC35HyqZ6iqQ@mail.gmail.com>
	<C2AA4200-6CAA-4613-AE56-1122CC543820@gmail.com>
	<20120628165301.uv7ujpypcsoks8o4@mail.democritos.it>
Message-ID: <2601DAD7-9108-47E8-A478-C03AA5AAB8A6@gmail.com>

Thank you. It solve the problem. Could you please tell me how did you get 17? 

Sent from my iPhone

On Jun 28, 2012, at 10:53 AM, giannozz at democritos.it wrote:

> Quoting Gulcin Tetiker <gkucukdalyan at gmail.com>:
> 
>> Thanks Duy. I changed it to 25 but it still gives error.
> 
> of course it does: your input produces 17 bands
> 
> Paolo
> 
> 
> ----------------------------------------------------------------
> This message was sent using IMP, the Internet Messaging Program.
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

From tkaloni at gmail.com  Thu Jun 28 17:16:25 2012
From: tkaloni at gmail.com (Thaneshwor Kaloni)
Date: Thu, 28 Jun 2012 18:16:25 +0300
Subject: [Pw_forum] Charge Density of Each State
Message-ID: <CABvS7QJm+9aWx4vwScJ+PHw0KutasLhhMQDNTqy2QhTCBFTe1w@mail.gmail.com>

Dear Gulcin Kucukdalyan,

Recently, I have reported this system (C6Li) and I did not encountered any
problem.
I think it would be helpful if you look at the following paper
http://www.sciencedirect.com/science/article/pii/S0009261412003004

Best, kaloni
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From lmartinsamos at gmail.com  Thu Jun 28 17:38:05 2012
From: lmartinsamos at gmail.com (Layla Martin-Samos)
Date: Thu, 28 Jun 2012 17:38:05 +0200
Subject: [Pw_forum] Charge Density of Each State
In-Reply-To: <2601DAD7-9108-47E8-A478-C03AA5AAB8A6@gmail.com>
References: <CAOwUK0AdpsGb-dYFY787ev8TVyC8eKzBaj+cqP69P61XpXzq6A@mail.gmail.com>
	<CAG+GtJc6OGrpqPO6Xy6E_60b-fLxerwM-fwiFXrpzjZOx9eynA@mail.gmail.com>
	<A6B96387-5A0C-449E-9B84-FCE89E962443@gmail.com>
	<CAG+GtJfAZbi9SS0hOEQ5pHTs86PS8bviucCsX_Dt+JGiMNa6Kw@mail.gmail.com>
	<CAOwUK0Ch+MHn5sLn_wu8Gw8XFP8rV+PTDsd6yvY16m69UY8nsw@mail.gmail.com>
	<CAF-j6z_n9Ghy9cdjzC5o=qmK+NffGFTB8Mx+8-AC35HyqZ6iqQ@mail.gmail.com>
	<C2AA4200-6CAA-4613-AE56-1122CC543820@gmail.com>
	<20120628165301.uv7ujpypcsoks8o4@mail.democritos.it>
	<2601DAD7-9108-47E8-A478-C03AA5AAB8A6@gmail.com>
Message-ID: <CAGCSmJQvoyu1ihmLDDaT600v2JAHCPLiQXxOz6YNn7ipFxjFyA@mail.gmail.com>

Dear Gulcin, first you need to know of many electrons you have. Carbon,
with only valence electrons means 4 electrons for each carbon (you have
this information in the pseudopotential file). Then you have to count two
electrons (spin up spin down) per band. If your system has 25 electrons
then you have 12 bands with two electrons and one band with only 1
electron. You should read a text book on solid state physics such as
Ashcroft and Mermin.

For input pp.x, if you write kband = 10 , print in xsf format the "orbital"
corresponding to this band. Supose you have a molecule like SiH4 -> 8
electrons -> 4 occupied bands. If you run pw.x wihtout nband = .... Then
the code computes the energy and wave-functions only for the occupied bands
(the 4 occupied bands). Then if you wirte in pp.x input kband=4 it will
print the "orbital" called HOMO --> the "last" occupied
wavefunction/electronic state.

best regards

Layla

2012/6/28 Gulcin Tetiker <gkucukdalyan at gmail.com>

> Thank you. It solve the problem. Could you please tell me how did you get
> 17?
>
> Sent from my iPhone
>
> On Jun 28, 2012, at 10:53 AM, giannozz at democritos.it wrote:
>
> > Quoting Gulcin Tetiker <gkucukdalyan at gmail.com>:
> >
> >> Thanks Duy. I changed it to 25 but it still gives error.
> >
> > of course it does: your input produces 17 bands
> >
> > Paolo
> >
> >
> > ----------------------------------------------------------------
> > This message was sent using IMP, the Internet Messaging Program.
> >
> > _______________________________________________
> > 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
>
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From gkucukdalyan at gmail.com  Thu Jun 28 18:02:54 2012
From: gkucukdalyan at gmail.com (Gulcin Tetiker)
Date: Thu, 28 Jun 2012 12:02:54 -0400
Subject: [Pw_forum] Charge Density of Each State
In-Reply-To: <CAGCSmJQvoyu1ihmLDDaT600v2JAHCPLiQXxOz6YNn7ipFxjFyA@mail.gmail.com>
References: <CAOwUK0AdpsGb-dYFY787ev8TVyC8eKzBaj+cqP69P61XpXzq6A@mail.gmail.com>
	<CAG+GtJc6OGrpqPO6Xy6E_60b-fLxerwM-fwiFXrpzjZOx9eynA@mail.gmail.com>
	<A6B96387-5A0C-449E-9B84-FCE89E962443@gmail.com>
	<CAG+GtJfAZbi9SS0hOEQ5pHTs86PS8bviucCsX_Dt+JGiMNa6Kw@mail.gmail.com>
	<CAOwUK0Ch+MHn5sLn_wu8Gw8XFP8rV+PTDsd6yvY16m69UY8nsw@mail.gmail.com>
	<CAF-j6z_n9Ghy9cdjzC5o=qmK+NffGFTB8Mx+8-AC35HyqZ6iqQ@mail.gmail.com>
	<C2AA4200-6CAA-4613-AE56-1122CC543820@gmail.com>
	<20120628165301.uv7ujpypcsoks8o4@mail.democritos.it>
	<2601DAD7-9108-47E8-A478-C03AA5AAB8A6@gmail.com>
	<CAGCSmJQvoyu1ihmLDDaT600v2JAHCPLiQXxOz6YNn7ipFxjFyA@mail.gmail.com>
Message-ID: <0090638D-7081-4C16-AA69-C6A9ECB17FBE@gmail.com>

Thanks a lot for the info. I got the idea. So does it mean that if i want to calculate LUMO do i have to add 1 to the HOMO so that the code can print the LUMO level?

On Jun 28, 2012, at 11:38 AM, Layla Martin-Samos <lmartinsamos at gmail.com> wrote:

> Dear Gulcin, first you need to know of many electrons you have. Carbon, with only valence electrons means 4 electrons for each carbon (you have this information in the pseudopotential file). Then you have to count two electrons (spin up spin down) per band. If your system has 25 electrons then you have 12 bands with two electrons and one band with only 1 electron. You should read a text book on solid state physics such as Ashcroft and Mermin. 
> 
> For input pp.x, if you write kband = 10 , print in xsf format the "orbital" corresponding to this band. Supose you have a molecule like SiH4 -> 8 electrons -> 4 occupied bands. If you run pw.x wihtout nband = .... Then the code computes the energy and wave-functions only for the occupied bands (the 4 occupied bands). Then if you wirte in pp.x input kband=4 it will print the "orbital" called HOMO --> the "last" occupied wavefunction/electronic state.
> 
> best regards
> 
> Layla
> 
> 2012/6/28 Gulcin Tetiker <gkucukdalyan at gmail.com>
> Thank you. It solve the problem. Could you please tell me how did you get 17?
> 
> Sent from my iPhone
> 
> On Jun 28, 2012, at 10:53 AM, giannozz at democritos.it wrote:
> 
> > Quoting Gulcin Tetiker <gkucukdalyan at gmail.com>:
> >
> >> Thanks Duy. I changed it to 25 but it still gives error.
> >
> > of course it does: your input produces 17 bands
> >
> > Paolo
> >
> >
> > ----------------------------------------------------------------
> > This message was sent using IMP, the Internet Messaging Program.
> >
> > _______________________________________________
> > 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
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
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From lorenzo.paulatto at impmc.upmc.fr  Thu Jun 28 18:11:41 2012
From: lorenzo.paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Thu, 28 Jun 2012 18:11:41 +0200
Subject: [Pw_forum] Charge Density of Each State
In-Reply-To: <0090638D-7081-4C16-AA69-C6A9ECB17FBE@gmail.com>
References: <CAOwUK0AdpsGb-dYFY787ev8TVyC8eKzBaj+cqP69P61XpXzq6A@mail.gmail.com>
	<CAG+GtJc6OGrpqPO6Xy6E_60b-fLxerwM-fwiFXrpzjZOx9eynA@mail.gmail.com>
	<A6B96387-5A0C-449E-9B84-FCE89E962443@gmail.com>
	<CAG+GtJfAZbi9SS0hOEQ5pHTs86PS8bviucCsX_Dt+JGiMNa6Kw@mail.gmail.com>
	<CAOwUK0Ch+MHn5sLn_wu8Gw8XFP8rV+PTDsd6yvY16m69UY8nsw@mail.gmail.com>
	<CAF-j6z_n9Ghy9cdjzC5o=qmK+NffGFTB8Mx+8-AC35HyqZ6iqQ@mail.gmail.com>
	<C2AA4200-6CAA-4613-AE56-1122CC543820@gmail.com>
	<20120628165301.uv7ujpypcsoks8o4@mail.democritos.it>
	<2601DAD7-9108-47E8-A478-C03AA5AAB8A6@gmail.com>
	<CAGCSmJQvoyu1ihmLDDaT600v2JAHCPLiQXxOz6YNn7ipFxjFyA@mail.gmail.com>
	<0090638D-7081-4C16-AA69-C6A9ECB17FBE@gmail.com>
Message-ID: <CAG+GtJfUD1jX_F=TkJKDSefROsjjwG-kNX5tFA9jsWaj5Xo6Tw@mail.gmail.com>

On Thu, Jun 28, 2012 at 6:02 PM, Gulcin Tetiker <gkucukdalyan at gmail.com>wrote:

> Thanks a lot for the info. I got the idea. So does it mean that if i want
> to calculate LUMO do i have to add 1 to the HOMO so that the code can print
> the LUMO level?
>


The code normally does not compute the LUMO; you need to manually set the
number of bands (nbnd) to get it.

bests

-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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From gkucukdalyan at gmail.com  Thu Jun 28 18:20:31 2012
From: gkucukdalyan at gmail.com (Gulcin Tetiker)
Date: Thu, 28 Jun 2012 12:20:31 -0400
Subject: [Pw_forum] Charge Density of Each State
In-Reply-To: <CAG+GtJfUD1jX_F=TkJKDSefROsjjwG-kNX5tFA9jsWaj5Xo6Tw@mail.gmail.com>
References: <CAOwUK0AdpsGb-dYFY787ev8TVyC8eKzBaj+cqP69P61XpXzq6A@mail.gmail.com>
	<CAG+GtJc6OGrpqPO6Xy6E_60b-fLxerwM-fwiFXrpzjZOx9eynA@mail.gmail.com>
	<A6B96387-5A0C-449E-9B84-FCE89E962443@gmail.com>
	<CAG+GtJfAZbi9SS0hOEQ5pHTs86PS8bviucCsX_Dt+JGiMNa6Kw@mail.gmail.com>
	<CAOwUK0Ch+MHn5sLn_wu8Gw8XFP8rV+PTDsd6yvY16m69UY8nsw@mail.gmail.com>
	<CAF-j6z_n9Ghy9cdjzC5o=qmK+NffGFTB8Mx+8-AC35HyqZ6iqQ@mail.gmail.com>
	<C2AA4200-6CAA-4613-AE56-1122CC543820@gmail.com>
	<20120628165301.uv7ujpypcsoks8o4@mail.democritos.it>
	<2601DAD7-9108-47E8-A478-C03AA5AAB8A6@gmail.com>
	<CAGCSmJQvoyu1ihmLDDaT600v2JAHCPLiQXxOz6YNn7ipFxjFyA@mail.gmail.com>
	<0090638D-7081-4C16-AA69-C6A9ECB17FBE@gmail.com>
	<CAG+GtJfUD1jX_F=TkJKDSefROsjjwG-kNX5tFA9jsWaj5Xo6Tw@mail.gmail.com>
Message-ID: <DB61A600-50AA-4A58-8497-642E21216F70@gmail.com>

Should i do separate calculations like nbnd= 12 and later 13, etc. or can i write all down by separating with spaces, comma, etc.

 Gulcin

On Jun 28, 2012, at 12:11 PM, Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr> wrote:

> On Thu, Jun 28, 2012 at 6:02 PM, Gulcin Tetiker <gkucukdalyan at gmail.com> wrote:
> Thanks a lot for the info. I got the idea. So does it mean that if i want to calculate LUMO do i have to add 1 to the HOMO so that the code can print the LUMO level?
> 
> 
> The code normally does not compute the LUMO; you need to manually set the number of bands (nbnd) to get it.
> 
> bests
> 
> -- 
> Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
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From gkucukdalyan at gmail.com  Thu Jun 28 19:27:07 2012
From: gkucukdalyan at gmail.com (Gulcin Tetiker)
Date: Thu, 28 Jun 2012 13:27:07 -0400
Subject: [Pw_forum] Charge Density of Each State
In-Reply-To: <CAG+GtJfUD1jX_F=TkJKDSefROsjjwG-kNX5tFA9jsWaj5Xo6Tw@mail.gmail.com>
References: <CAOwUK0AdpsGb-dYFY787ev8TVyC8eKzBaj+cqP69P61XpXzq6A@mail.gmail.com>
	<CAG+GtJc6OGrpqPO6Xy6E_60b-fLxerwM-fwiFXrpzjZOx9eynA@mail.gmail.com>
	<A6B96387-5A0C-449E-9B84-FCE89E962443@gmail.com>
	<CAG+GtJfAZbi9SS0hOEQ5pHTs86PS8bviucCsX_Dt+JGiMNa6Kw@mail.gmail.com>
	<CAOwUK0Ch+MHn5sLn_wu8Gw8XFP8rV+PTDsd6yvY16m69UY8nsw@mail.gmail.com>
	<CAF-j6z_n9Ghy9cdjzC5o=qmK+NffGFTB8Mx+8-AC35HyqZ6iqQ@mail.gmail.com>
	<C2AA4200-6CAA-4613-AE56-1122CC543820@gmail.com>
	<20120628165301.uv7ujpypcsoks8o4@mail.democritos.it>
	<2601DAD7-9108-47E8-A478-C03AA5AAB8A6@gmail.com>
	<CAGCSmJQvoyu1ihmLDDaT600v2JAHCPLiQXxOz6YNn7ipFxjFyA@mail.gmail.com>
	<0090638D-7081-4C16-AA69-C6A9ECB17FBE@gmail.com>
	<CAG+GtJfUD1jX_F=TkJKDSefROsjjwG-kNX5tFA9jsWaj5Xo6Tw@mail.gmail.com>
Message-ID: <C219D2D8-12AD-4845-A308-7C8064C01C0F@gmail.com>

As far as i understand whatever kband number i write as an input QE print the output of that file. So my question is that if i want to calculate all bands do i need to write them all by separating them with space, comma etc.

How about for kpoint? Does it just calculate the kpoint specifies by the code? For example kpoint= 1 just do calculation for only the first kpoint. How about if i wanna calculate for all k points?
 Thanks

On Jun 28, 2012, at 12:11 PM, Lorenzo Paulatto <lorenzo.paulatto at impmc.upmc.fr> wrote:

> On Thu, Jun 28, 2012 at 6:02 PM, Gulcin Tetiker <gkucukdalyan at gmail.com> wrote:
> Thanks a lot for the info. I got the idea. So does it mean that if i want to calculate LUMO do i have to add 1 to the HOMO so that the code can print the LUMO level?
> 
> 
> The code normally does not compute the LUMO; you need to manually set the number of bands (nbnd) to get it.
> 
> bests
> 
> -- 
> Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
> mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
> 
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
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From roozbehsanaei at yahoo.com  Fri Jun 29 05:46:20 2012
From: roozbehsanaei at yahoo.com (Roozbeh Sanaei)
Date: Thu, 28 Jun 2012 20:46:20 -0700 (PDT)
Subject: [Pw_forum] internal FFTW vs FFTW3
Message-ID: <1340941580.71829.YahooMailNeo@web161002.mail.bf1.yahoo.com>

I Could Compile QE with Gfortran (Last version) but many examples were failing by Seg. Err.

When I used internal FFTW instead of FFTW3 (justby replacing? _FFTW3 with _FFTW in make.sys) problem has now solved. It seems that there are kind of incompatablities between FFTW3 with QE or I dont know the exact reason.

Regards,
ROOZBEH SANAEI


From lorenzo.paulatto at impmc.upmc.fr  Fri Jun 29 08:59:50 2012
From: lorenzo.paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Fri, 29 Jun 2012 08:59:50 +0200
Subject: [Pw_forum] internal FFTW vs FFTW3
In-Reply-To: <1340941580.71829.YahooMailNeo@web161002.mail.bf1.yahoo.com>
References: <1340941580.71829.YahooMailNeo@web161002.mail.bf1.yahoo.com>
Message-ID: <CAG+GtJc=oXJHDW7-n+8pv_a+99rOGKGMOcxS+NN6yYYxPgAQvg@mail.gmail.com>

On Fri, Jun 29, 2012 at 5:46 AM, Roozbeh Sanaei <roozbehsanaei at yahoo.com>
 wrote:

> I Could Compile QE with Gfortran (Last version) but many examples were
> failing by Seg. Err.
>
> When I used internal FFTW instead of FFTW3 (justby replacing  _FFTW3 with
> _FFTW in make.sys) problem has now solved. It seems that there are kind of
> incompatablities between FFTW3 with QE or I dont know the exact reason.
>

If you were used system-wide FFTW3 (i.e. if you did apt-get install fftw3)
they were probably compiled with an incompatible compiler or compiler
options. This is true in general: performance libraries, like fftw, lapack,
atlas,... installed directly from online repositories are often crap (for
our purposes).

Regards,
> ROOZBEH SANAEI
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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From lmartinsamos at gmail.com  Fri Jun 29 10:34:55 2012
From: lmartinsamos at gmail.com (Layla Martin-Samos)
Date: Fri, 29 Jun 2012 10:34:55 +0200
Subject: [Pw_forum] Charge Density of Each State
In-Reply-To: <0090638D-7081-4C16-AA69-C6A9ECB17FBE@gmail.com>
References: <CAOwUK0AdpsGb-dYFY787ev8TVyC8eKzBaj+cqP69P61XpXzq6A@mail.gmail.com>
	<CAG+GtJc6OGrpqPO6Xy6E_60b-fLxerwM-fwiFXrpzjZOx9eynA@mail.gmail.com>
	<A6B96387-5A0C-449E-9B84-FCE89E962443@gmail.com>
	<CAG+GtJfAZbi9SS0hOEQ5pHTs86PS8bviucCsX_Dt+JGiMNa6Kw@mail.gmail.com>
	<CAOwUK0Ch+MHn5sLn_wu8Gw8XFP8rV+PTDsd6yvY16m69UY8nsw@mail.gmail.com>
	<CAF-j6z_n9Ghy9cdjzC5o=qmK+NffGFTB8Mx+8-AC35HyqZ6iqQ@mail.gmail.com>
	<C2AA4200-6CAA-4613-AE56-1122CC543820@gmail.com>
	<20120628165301.uv7ujpypcsoks8o4@mail.democritos.it>
	<2601DAD7-9108-47E8-A478-C03AA5AAB8A6@gmail.com>
	<CAGCSmJQvoyu1ihmLDDaT600v2JAHCPLiQXxOz6YNn7ipFxjFyA@mail.gmail.com>
	<0090638D-7081-4C16-AA69-C6A9ECB17FBE@gmail.com>
Message-ID: <CAGCSmJRHhbLWsVLh22eB76ArRG96LURSApTK9tmfHGStGNmUdg@mail.gmail.com>

If you want to print the LUMO, you need firts in the pw.x input ask for
calculating more bands,

supose you have SiH4 molecule, 8 electrons --> 4 occupied bands, lumo has
band index 5

you need to make pw.x calculation with nband = 5 (in system namelist)

then for pp.x calculation kband=5

and so you will get the LUMO

But realy, first read a text book on solid state physics.

best regards

Layla

2012/6/28 Gulcin Tetiker <gkucukdalyan at gmail.com>

> Thanks a lot for the info. I got the idea. So does it mean that if i want
> to calculate LUMO do i have to add 1 to the HOMO so that the code can print
> the LUMO level?
>
> On Jun 28, 2012, at 11:38 AM, Layla Martin-Samos <lmartinsamos at gmail.com>
> wrote:
>
> Dear Gulcin, first you need to know of many electrons you have. Carbon,
> with only valence electrons means 4 electrons for each carbon (you have
> this information in the pseudopotential file). Then you have to count two
> electrons (spin up spin down) per band. If your system has 25 electrons
> then you have 12 bands with two electrons and one band with only 1
> electron. You should read a text book on solid state physics such as
> Ashcroft and Mermin.
>
> For input pp.x, if you write kband = 10 , print in xsf format the
> "orbital" corresponding to this band. Supose you have a molecule like SiH4
> -> 8 electrons -> 4 occupied bands. If you run pw.x wihtout nband = ....
> Then the code computes the energy and wave-functions only for the occupied
> bands (the 4 occupied bands). Then if you wirte in pp.x input kband=4 it
> will print the "orbital" called HOMO --> the "last" occupied
> wavefunction/electronic state.
>
> best regards
>
> Layla
>
> 2012/6/28 Gulcin Tetiker <gkucukdalyan at gmail.com>
>
>> Thank you. It solve the problem. Could you please tell me how did you get
>> 17?
>>
>> Sent from my iPhone
>>
>> On Jun 28, 2012, at 10:53 AM, giannozz at democritos.it wrote:
>>
>> > Quoting Gulcin Tetiker <gkucukdalyan at gmail.com>:
>> >
>> >> Thanks Duy. I changed it to 25 but it still gives error.
>> >
>> > of course it does: your input produces 17 bands
>> >
>> > Paolo
>> >
>> >
>> > ----------------------------------------------------------------
>> > This message was sent using IMP, the Internet Messaging Program.
>> >
>> > _______________________________________________
>> > 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
>>
>
> _______________________________________________
> 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
>
>
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From nazari at iasbs.ac.ir  Fri Jun 29 11:14:13 2012
From: nazari at iasbs.ac.ir (nazari at iasbs.ac.ir)
Date: Fri, 29 Jun 2012 13:44:13 +0430
Subject: [Pw_forum] Kohn-Sham  orbitals cube file, pp.x, output: 6
In-Reply-To: <5ba251587673aa3e6f817806dadee2de.squirrel@mail.iasbs.ac.ir>
References: <7B78F2C8-460B-40AF-988A-5EE4FE1CF02F@gmail.com>
	<CAM2BXVDZ0dYDyiE2Vdgv87JTw04WDcPtORu=7NUZ2aAYaLkoYA@mail.gmail.com>
	<CAOwUK0Dss3XFDCxbW9bL+08Kb=_S28Kn_wdYBCXLVU69a9RSkA@mail.gmail.com>
	<CAGCSmJSs2zqTu5vZ2mbtnJHZcHq+_ek5XKMO_NfSJPRS_80UWw@mail.gmail.com>
	<5ba251587673aa3e6f817806dadee2de.squirrel@mail.iasbs.ac.ir>
Message-ID: <f676c8fc45abf12cd4a69373dcd1b014.squirrel@mail.iasbs.ac.ir>



Dear All,
?Would you please let me know if it is possible that
the kohn-Sham orbitals is written in cube format. I mean I need the PSI(r)
in cube format not density.
regards
Fariba Nazari
IASBS



> 
> Dear All, 
> I need to have a
cube file including the Kohn-Sham??? 
> orbitals???. How I can produce
it from the pwscf output. 
> Regards 
> Fariba Nazari 
> IASBS 
> 
> 
> 
> 
> 
> 
> 
> . 
> 
> -- 
> This
message has been scanned for viruses and 
> dangerous content by
MailScanner, and is 
> believed to be clean. 
> 
>
_______________________________________________ 
> Pw_forum
mailing list 
> Pw_forum at pwscf.org 
>
http://www.democritos.it/mailman/listinfo/pw_forum 
> 


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

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From lorenzo.paulatto at impmc.upmc.fr  Fri Jun 29 11:20:17 2012
From: lorenzo.paulatto at impmc.upmc.fr (Lorenzo Paulatto)
Date: Fri, 29 Jun 2012 11:20:17 +0200
Subject: [Pw_forum] Kohn-Sham orbitals cube file, pp.x, output: 6
In-Reply-To: <f676c8fc45abf12cd4a69373dcd1b014.squirrel@mail.iasbs.ac.ir>
References: <7B78F2C8-460B-40AF-988A-5EE4FE1CF02F@gmail.com>
	<CAM2BXVDZ0dYDyiE2Vdgv87JTw04WDcPtORu=7NUZ2aAYaLkoYA@mail.gmail.com>
	<CAOwUK0Dss3XFDCxbW9bL+08Kb=_S28Kn_wdYBCXLVU69a9RSkA@mail.gmail.com>
	<CAGCSmJSs2zqTu5vZ2mbtnJHZcHq+_ek5XKMO_NfSJPRS_80UWw@mail.gmail.com>
	<5ba251587673aa3e6f817806dadee2de.squirrel@mail.iasbs.ac.ir>
	<f676c8fc45abf12cd4a69373dcd1b014.squirrel@mail.iasbs.ac.ir>
Message-ID: <CAG+GtJdPPfLPaUnD7bjkT8de6NsC9sp=UP7PTK5bShDDQVuROQ@mail.gmail.com>

On Fri, Jun 29, 2012 at 11:14 AM, <nazari at iasbs.ac.ir> wrote:

> Dear All,
>  Would you please let me know if it is possible that the kohn-Sham
> orbitals is written in cube format. I mean I need the PSI(r) in cube format
> not density.
> regards
> Fariba Nazari
> IASBS
>
>
>


From d.tiana at bath.ac.uk  Fri Jun 29 13:51:04 2012
From: d.tiana at bath.ac.uk (Davide Tiana)
Date: Fri, 29 Jun 2012 12:51:04 +0100
Subject: [Pw_forum] postdoc available
Message-ID: <20120629125104.Horde.DpIzKEKGDPZP7ZaogfKGjUA@webmail.bath.ac.uk>

Hi all,

it seems we've got a postdoc available but no so many (good)  
candidates. At present the position is not going to be covered (and so  
we will lost money)
If you know someone (good scientist please) that could be interested.

Postdoctoral Research Associate in Computational Materials Science

"Transparent Conducting Oxides for Solar Cells"
The project will involve solid-state simulations of the bulk, surface  
and defect properties of metal oxide materials, primarily based on  
density functional theory. Critical material properties include  
optical absorption, conductivity and energy band alignments. Close  
interaction with leading experimental groups will allow for rapid  
validation of predictions and the development of novel solar cell  
architectures.

http://www.bath.ac.uk/jobs/Vacancy.aspx?ref=JK1137


From zafartariq2003 at yahoo.com  Fri Jun 29 15:38:44 2012
From: zafartariq2003 at yahoo.com (zafar rasheed)
Date: Fri, 29 Jun 2012 06:38:44 -0700 (PDT)
Subject: [Pw_forum] Problems about  magnetic properties
Message-ID: <1340977124.4344.YahooMailClassic@web121403.mail.ne1.yahoo.com>

Dear Pwscf Users

I want to calculate magnetic properties of ZnTe and ZnSe. But? this error occurs.

++++++++++++++++++++++++++++++++++++++++++++
?from set_hubbard_l : error #???????? 1
???? pseudopotential not yet inserted
+++++++++++++++++++++++++++++++++++++

error occur. I know that I have to do some changing in /PW/set_hubbard_l.f90 and tabed.f90
by putting 

===========================================
! ... other elements
???? !
???? CASE( 'H' )
??????? !
??????? hubbard_l =? 0
??????? !
???? CASE( 'C', 'N', 'O', 'S', 'Se', 'Te' )===== here i think that I m doing some thing wrong but what?
??????? !
??????? hubbard_l =? 1
??????? !
??????????? CASE DEFAULT
??????? !
??????? hubbard_l = -1
??????? !
??????? 
????????????? WRITE( stdout, '(/,"psd = ",A,/)' ) psd
??????? !
=============================================================================

but? same error occurs.

Last time I have do this perform some calculation but now i forget this change and I do not write it any where. Would any body help me to correct this file.

Muhammad Zafar

PhD Scholar

Department of Physics

The Islamia University of Bahawalpur,Pakistan
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From shayan.hematiyan at gmail.com  Fri Jun 29 15:45:42 2012
From: shayan.hematiyan at gmail.com (shayan hemmatiyan)
Date: Fri, 29 Jun 2012 08:45:42 -0500
Subject: [Pw_forum] Problems about magnetic properties
In-Reply-To: <1340977124.4344.YahooMailClassic@web121403.mail.ne1.yahoo.com>
References: <1340977124.4344.YahooMailClassic@web121403.mail.ne1.yahoo.com>
Message-ID: <CADu=51Wh1jeRJbbEkRXkKaRk1D1m43VXoywXm9PBX6HbaG-jog@mail.gmail.com>

Howdy,

Did you copy pseudopotential for all of your elements into pseudo path or
write them into your input?

Best,
Shayan
On Jun 29, 2012 8:38 AM, "zafar rasheed" <zafartariq2003 at yahoo.com> wrote:
>
> Dear Pwscf Users
>
> I want to calculate magnetic properties of ZnTe and ZnSe. But  this error
occurs.
>
> ++++++++++++++++++++++++++++++++++++++++++++
>  from set_hubbard_l : error #         1
>      pseudopotential not yet inserted
> +++++++++++++++++++++++++++++++++++++
>
> error occur. I know that I have to do some changing in
/PW/set_hubbard_l.f90 and tabed.f90
> by putting
>
> ===========================================
> ! ... other elements
>      !
>      CASE( 'H' )
>         !
>         hubbard_l =  0
>         !
>      CASE( 'C', 'N', 'O', 'S', 'Se', 'Te' )===== here i think that I m
doing some thing wrong but what?
>         !
>         hubbard_l =  1
>         !
>             CASE DEFAULT
>         !
>         hubbard_l = -1
>         !
>
>               WRITE( stdout, '(/,"psd = ",A,/)' ) psd
>         !
>
=============================================================================
>
> but  same error occurs.
>
> Last time I have do this perform some calculation but now i forget this
change and I do not write it any where. Would any body help me to correct
this file.
>
> Muhammad Zafar
> PhD Scholar
> Department of Physics
> The Islamia University of Bahawalpur,Pakistan
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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From zafartariq2003 at yahoo.com  Fri Jun 29 16:30:15 2012
From: zafartariq2003 at yahoo.com (zafar rasheed)
Date: Fri, 29 Jun 2012 07:30:15 -0700 (PDT)
Subject: [Pw_forum] problem about magnetic properties
Message-ID: <1340980215.95667.YahooMailClassic@web121404.mail.ne1.yahoo.com>

Dear Sir,
pseudopotential is in another directory. I use path. But this probleum is due missing setting in set_ hubbarad_ l and tabed file present in PW.
Any help will be appriciated

Muhammad Zafar
PhD Scholar
?Department of Physics
?The Islamia University of Bahawalpur,Pakistan


> Dear Pwscf Users
>
> I want to calculate magnetic properties of ZnTe and ZnSe. But? this error
occurs.
>
> ++++++++++++++++++++++++++++++++++++++++++++
>? from set_hubbard_l : error #? ? ? ???1
>? ? ? pseudopotential not yet inserted
> +++++++++++++++++++++++++++++++++++++
>
> error occur. I know that I have to do some changing in
/PW/set_hubbard_l.f90 and tabed.f90
> by putting
>
> ===========================================
> ! ... other elements
>? ? ? !
>? ? ? CASE( 'H' )
>? ? ? ???!
>? ? ? ???hubbard_l =? 0
>? ? ? ???!
>? ? ? CASE( 'C', 'N', 'O', 'S', 'Se', 'Te' )===== here i think that I m
doing some thing wrong but what?
>? ? ? ???!
>? ? ? ???hubbard_l =? 1
>? ? ? ???!
>? ? ? ? ? ???CASE DEFAULT
>? ? ? ???!
>? ? ? ???hubbard_l = -1
>? ? ? ???!
>
>? ? ? ? ? ? ???WRITE( stdout, '(/,"psd = ",A,/)' ) psd
>? ? ? ???!
>
=============================================================================
>
> but? same error occurs.
>
> Last time I have do this perform some calculation but now i forget this
change and I do not write it any where. Would any body help me to correct
this file.
>
> Muhammad Zafar
> PhD Scholar
> Department of Physics
> The Islamia University of Bahawalpur,Pakistan
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
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------------------------------

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From mm2422 at cornell.edu  Fri Jun 29 17:43:05 2012
From: mm2422 at cornell.edu (MMS)
Date: Fri, 29 Jun 2012 11:43:05 -0400
Subject: [Pw_forum] k point generation
Message-ID: <CAB+vMKR_GpOBFM5xno+7W4ViGSA1vw13joEVP5yzf+GGvSj8eQ@mail.gmail.com>

Dear all,

I have been trying to understand the sampling of the Brillouin Zone for
integration in the k-space.  The method adopted in the automatic generation
scheme in Espresso is the Monkhorst-Pack one. I have been reading the file
kpoints.f90  in

espresso-5.0/PW/tools/

and I went through some of the forum archives
http://www.democritos.it/pipermail/pw_forum/2012-February/023321.html to
understand this.

I think the algorithm follows these lines

1. generate a shifted uniform grid in *crystal space* of *the reciprocal
lattice* and associating a weight of 1/(total no: of k points)
2. use symmetry of the reciprocal lattice to reduce the list
                Here the weights of the eliminated points are accumulated
on to the remaining ones

This is what I was hoping to find
a) Some sort of check that ensures that k points fall within the
Wigner-Seitz Cell (first Brillouin Zone).
b) During the generation of the k point mesh, the sampling seems to not
extend in all quadrants of the crystal space, i.e., I am not able to find
negative crystal vectors. I expect them because the Brillouin zone extends
in all quadrants.

Can someone please explain this to me?

Regards
Meenakshi Sundaram M
Grad Student
Mechanical and Aerospace Engineering
Ithaca
Cornell
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From giannozz at democritos.it  Fri Jun 29 19:53:15 2012
From: giannozz at democritos.it (giannozz at democritos.it)
Date: Fri, 29 Jun 2012 19:53:15 +0200
Subject: [Pw_forum] k point generation
In-Reply-To: <CAB+vMKR_GpOBFM5xno+7W4ViGSA1vw13joEVP5yzf+GGvSj8eQ@mail.gmail.com>
References: <CAB+vMKR_GpOBFM5xno+7W4ViGSA1vw13joEVP5yzf+GGvSj8eQ@mail.gmail.com>
Message-ID: <20120629195315.jmyvcyu6oc00wock@mail.democritos.it>

Quoting MMS <mm2422 at cornell.edu>:

> a) Some sort of check that ensures that k points fall within the
> Wigner-Seitz Cell (first Brillouin Zone).

> b) During the generation of the k point mesh, the sampling seems to not
> extend in all quadrants of the crystal space

it doesn't matter which k-point in the star we take as representative
of the entire star (with weight proportional to the no. of k-points in 
the star). k and k+G are equivalent. Also note that k and -k are
equivalent (by time reversal symmetry)

Paolo


----------------------------------------------------------------
This message was sent using IMP, the Internet Messaging Program.


From ttduyle at gmail.com  Fri Jun 29 20:02:45 2012
From: ttduyle at gmail.com (Duy Le)
Date: Fri, 29 Jun 2012 14:02:45 -0400
Subject: [Pw_forum] Problems about magnetic properties
In-Reply-To: <CADu=51Wh1jeRJbbEkRXkKaRk1D1m43VXoywXm9PBX6HbaG-jog@mail.gmail.com>
References: <1340977124.4344.YahooMailClassic@web121403.mail.ne1.yahoo.com>
	<CADu=51Wh1jeRJbbEkRXkKaRk1D1m43VXoywXm9PBX6HbaG-jog@mail.gmail.com>
Message-ID: <CAF-j6z9K3btrV9HZjwvEsDk7+xin5P4F+PRa0iog1RmM-nN4Bw@mail.gmail.com>

This is a well-known situation.
If
    you have modified  set_hubbard_l.f90 and tabd.f90 to add new elements
and if
    you have checked carefully pseudopotential files
but it still gives you the same error,

you should check if you have recompiled the code yet. (hope that you did)

----------------------------------------------------
Duy Le
Postdoctoral Associate
Department of Physics
University of Central Florida.
Website: http://www.physics.ucf.edu/~dle


On Fri, Jun 29, 2012 at 9:45 AM, shayan hemmatiyan <
shayan.hematiyan at gmail.com> wrote:

> Howdy,
>
> Did you copy pseudopotential for all of your elements into pseudo path or
> write them into your input?
>
> Best,
> Shayan
>
> On Jun 29, 2012 8:38 AM, "zafar rasheed" <zafartariq2003 at yahoo.com> wrote:
> >
> > Dear Pwscf Users
> >
> > I want to calculate magnetic properties of ZnTe and ZnSe. But  this
> error occurs.
> >
> > ++++++++++++++++++++++++++++++++++++++++++++
> >  from set_hubbard_l : error #         1
> >      pseudopotential not yet inserted
> > +++++++++++++++++++++++++++++++++++++
> >
> > error occur. I know that I have to do some changing in
> /PW/set_hubbard_l.f90 and tabed.f90
> > by putting
> >
> > ===========================================
> > ! ... other elements
> >      !
> >      CASE( 'H' )
> >         !
> >         hubbard_l =  0
> >         !
> >      CASE( 'C', 'N', 'O', 'S', 'Se', 'Te' )===== here i think that I m
> doing some thing wrong but what?
> >         !
> >         hubbard_l =  1
> >         !
> >             CASE DEFAULT
> >         !
> >         hubbard_l = -1
> >         !
> >
> >               WRITE( stdout, '(/,"psd = ",A,/)' ) psd
> >         !
> >
> =============================================================================
> >
> > but  same error occurs.
> >
> > Last time I have do this perform some calculation but now i forget this
> change and I do not write it any where. Would any body help me to correct
> this file.
> >
> > Muhammad Zafar
> > PhD Scholar
> > Department of Physics
> > The Islamia University of Bahawalpur,Pakistan
> >
> > _______________________________________________
> > 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
>
>
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From mm2422 at cornell.edu  Fri Jun 29 21:45:18 2012
From: mm2422 at cornell.edu (MMS)
Date: Fri, 29 Jun 2012 15:45:18 -0400
Subject: [Pw_forum] k point generation
In-Reply-To: <20120629195315.jmyvcyu6oc00wock@mail.democritos.it>
References: <CAB+vMKR_GpOBFM5xno+7W4ViGSA1vw13joEVP5yzf+GGvSj8eQ@mail.gmail.com>
	<20120629195315.jmyvcyu6oc00wock@mail.democritos.it>
Message-ID: <CAB+vMKQWu_hsR9-zufqX23P4yE6J6PC1bLzu3OFK6KSH5z+J5Q@mail.gmail.com>

>
> it doesn't matter which k-point in the star we take as representative
> of the entire star (with weight proportional to the no. of k-points in the
> star). k and k+G are equivalent. Also note that k and -k are
> equivalent (by time reversal symmetry)
>
> Paolo
>
>
> Oh I get it!! Thank you very much. Just to summarize it,

It is enough to work in the unit cell prescribed by the reciprocal lattice
vectors and generate the k-points there.

regards
Meenakshi Sundaram M
Grad Student
Mechanical and Aerospace Engineering
Ithaca
Cornell
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From meghdad_saeedian at yahoo.com  Sat Jun 30 16:12:02 2012
From: meghdad_saeedian at yahoo.com (meghdad saeedian)
Date: Sat, 30 Jun 2012 07:12:02 -0700 (PDT)
Subject: [Pw_forum] Problem in using GGA+U for the PbSe Calculation
Message-ID: <1341065522.2268.YahooMailClassic@web140602.mail.bf1.yahoo.com>


Dear all

I want to use GGA+U to calculation of the energy gap of PbSe.
So I put the value of the angular momentum in the PW/set_hubbard_l.f90? as below:

???? ! ... other elements
???? !
???? CASE( 'H' )
??????? !
??????? hubbard_l =? 0
???????
 !
???? CASE( 'Pb' )
??????? !
??????? hubbard_l =? 2
??????? !
???? CASE( 'Se' )
??????? !
??????? hubbard_l =?
 1
??????? !
And the occupation number in the PW/tabd.f90 modified as below :

??? !
???? CASE( 'Pb'? )
??????? hubbard_occ = 10.d0
???? !
???? CASE( 'O', 'Se'? )
??????? hubbard_occ = 4.d0
???? !
???? CASE( 'H'? )
??????? hubbard_occ = 1.d0
???? !


Then the input file of PbSe is constructed as below:
?
&control
??? calculation='vc-relax'
??? prefix='PbSe',
??? pseudo_dir ='/home/meghdad/espresso-4.3.2/pseudo/',
??? outdir='/home/meghdad/tmp/',
??? tstress = .true.
??? tprnfor =
 .true.
??? nstep=5000,

?/
?&system
??? ibrav= 1,? celldm(1) =11.716301129,
??? nat=? 2, ntyp= 2, nbnd=11,
??? ecutwfc =40,
??? lda_plus_u = .true.,
??? Hubbard_U(2) = 0.5,(this value is just for the run)
??? Hubbard_U(1) = 0.6,(this value is just for the run)

? /
?&electrons
??? conv_thr =? 1.0d-8
??? mixing_beta= 0.5
??? mixing_mode='plain'
??? diagonalization='cg'
?/
?&IONS
??? ion_dynamics='damp',
??? pot_extrapolation='second_order'
??? wfc_extrapolation='second_order'
?/
?&CELL
??? cell_dynamics='damp-w'
?/

ATOMIC_SPECIES
?Pb? 207.21???
 Pb.pbe-d-van.UPF
?Se? 78.96???? Se.pbe-van.UPF

ATOMIC_POSITIONS (alat)
Pb??? ?0.000000000?? 0.000000000?? 0.000000000
Se??? ?0.5?????????? 0.5?????????? 0.5

K_POINTS { automatic }
?8? 8? 8?? 0 0 0

Im getting the following error:

from set_hubbard_l : error #???????? 1
???? pseudopotential not yet inserted

I was wondering if anyone could help me.
Tanks in advance

?
Meghdad Saeedian
MSc graduated from the University Of Tehran, Departemant Of Physics 






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From meghdad_saeedian at yahoo.com  Sat Jun 30 17:26:31 2012
From: meghdad_saeedian at yahoo.com (meghdad saeedian)
Date: Sat, 30 Jun 2012 08:26:31 -0700 (PDT)
Subject: [Pw_forum] Fw: Re: Problem in using GGA+U for the PbSe Calculation
Message-ID: <1341069991.96474.YahooMailClassic@web140602.mail.bf1.yahoo.com>

Dear Emine

I didnt know that I should make it again.
Anyway, Iv done the below command:
$ make pw 
then it give the following error:

make[1]: Entering directory `/home/meghdad/espresso-4.3.2/PW'
test -n "" && ( cd .. ; make -w? || exit 1) || :
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW -I../include -I../iotk/src -I../Modules -I. -c set_hubbard_l.f90
gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW -I../include -I../iotk/src -I../Modules -I. -c tabd.f90
tabd.f90:1.1:

\!
?1
Error: Invalid character in name at (1)
make[1]: *** [tabd.o] Error 1
make[1]: Leaving directory `/home/meghdad/espresso-4.3.2/PW'
make: *** [pw] Error 2
meghdad at meghdad-Vostro-1320:

what can I do now?

MS




--- On Sat, 6/30/12, Emine Kucukbenli <kucukben at sissa.it> wrote:

From: Emine Kucukbenli <kucukben at sissa.it>
Subject: Re: [Pw_forum] Problem in using GGA+U for the PbSe Calculation
To: meghdad_saeedian at yahoo.com
Date: Saturday, June 30, 2012, 7:11 PM



Hi Meghdad,
seems you have done the necessary modifications to the code,
silly question but have you complied to code again (make pw?)
ciao
emine

Quoting meghdad saeedian <meghdad_saeedian at yahoo.com>:

> Dear all
>
> I want to use GGA+U to calculation of the energy gap of PbSe.
> So I put the value of the angular momentum in the
> PW/set_hubbard_l.f90? as below:
>
> ???? ! ... other elements
> ???? !
> ???? CASE( 'H' )
> ??????? !
> ??????? hubbard_l =? 0
> ???????
>? !
> ???? CASE( 'Pb' )
> ??????? !
> ??????? hubbard_l =? 2
> ??????? !
> ???? CASE( 'Se' )
> ??????? !
> ??????? hubbard_l =?
>? 1
> ??????? !
> And the occupation number in the PW/tabd.f90 modified as below :
>
> ??? !
> ???? CASE( 'Pb'? )
> ??????? hubbard_occ = 10.d0
> ???? !
> ???? CASE( 'O', 'Se'? )
> ??????? hubbard_occ = 4.d0
> ???? !
> ???? CASE( 'H'? )
> ??????? hubbard_occ = 1.d0
> ???? !
>
>
> Then the input file of PbSe is constructed as below:
> ?
> &control
> ??? calculation='vc-relax'
> ??? prefix='PbSe',
> ??? pseudo_dir ='/home/meghdad/espresso-4.3.2/pseudo/',
> ??? outdir='/home/meghdad/tmp/',
> ??? tstress = .true.
> ??? tprnfor =
>? .true.
> ??? nstep=5000,
>
> ?/
> ?&system
> ??? ibrav= 1,? celldm(1) =11.716301129,
> ??? nat=? 2, ntyp= 2, nbnd=11,
> ??? ecutwfc =40,
> ??? lda_plus_u = .true.,
> ??? Hubbard_U(2) = 0.5,(this value is just for the run)
> ??? Hubbard_U(1) = 0.6,(this value is just for the run)
>
> ? /
> ?&electrons
> ??? conv_thr =? 1.0d-8
> ??? mixing_beta= 0.5
> ??? mixing_mode='plain'
> ??? diagonalization='cg'
> ?/
> ?&IONS
> ??? ion_dynamics='damp',
> ??? pot_extrapolation='second_order'
> ??? wfc_extrapolation='second_order'
> ?/
> ?&CELL
> ??? cell_dynamics='damp-w'
> ?/
>
> ATOMIC_SPECIES
> ?Pb? 207.21???
>? Pb.pbe-d-van.UPF
> ?Se? 78.96???? Se.pbe-van.UPF
>
> ATOMIC_POSITIONS (alat)
> Pb??? ?0.000000000?? 0.000000000?? 0.000000000
> Se??? ?0.5?????????? 0.5?????????? 0.5
>
> K_POINTS { automatic }
> ?8? 8? 8?? 0 0 0
>
> Im getting the following error:
>
> from set_hubbard_l : error #???????? 1
> ???? pseudopotential not yet inserted
>
> I was wondering if anyone could help me.
> Tanks in advance
>
> ?
> Meghdad Saeedian
> MSc graduated from the University Of Tehran, Departemant Of Physics


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From himm0013 at umn.edu  Sat Jun 30 17:16:35 2012
From: himm0013 at umn.edu (Burak Himmetoglu)
Date: Sat, 30 Jun 2012 10:16:35 -0500
Subject: [Pw_forum] Problem in using GGA+U for the PbSe Calculation
In-Reply-To: <1341065522.2268.YahooMailClassic@web140602.mail.bf1.yahoo.com>
References: <1341065522.2268.YahooMailClassic@web140602.mail.bf1.yahoo.com>
Message-ID: <CAH55yVRJ5dgHkbvpeTnC5cFz2_kQpwkc8s77QmnSPSZ893puAA@mail.gmail.com>

Hello Meghdad,

You need to recompile the code after editing the routines. Just execute
make pw, and you will not see the error again.

Best regards,

Burak

On Sat, Jun 30, 2012 at 9:12 AM, meghdad saeedian <
meghdad_saeedian at yahoo.com> wrote:

>
> Dear all
>
> I want to use GGA+U to calculation of the energy gap of PbSe.
> So I put the value of the angular momentum in the PW/set_hubbard_l.f90  as
> below:
>
>      ! ... other elements
>      !
>      CASE( 'H' )
>         !
>         hubbard_l =  0
>         !
>      CASE( 'Pb' )
>         !
>         hubbard_l =  2
>         !
>      CASE( 'Se' )
>         !
>         hubbard_l =  1
>         !
> And the occupation number in the PW/tabd.f90 modified as below :
>
>     !
>      CASE( 'Pb'  )
>         hubbard_occ = 10.d0
>      !
>      CASE( 'O', 'Se'  )
>         hubbard_occ = 4.d0
>      !
>      CASE( 'H'  )
>         hubbard_occ = 1.d0
>      !
>
>
> Then the input file of PbSe is constructed as below:
>
> &control
>     calculation='vc-relax'
>     prefix='PbSe',
>     pseudo_dir ='/home/meghdad/espresso-4.3.2/pseudo/',
>     outdir='/home/meghdad/tmp/',
>     tstress = .true.
>     tprnfor = .true.
>     nstep=5000,
>
>  /
>  &system
>     ibrav= 1,  celldm(1) =11.716301129,
>     nat=  2, ntyp= 2, nbnd=11,
>     ecutwfc =40,
>     lda_plus_u = .true.,
>     Hubbard_U(2) = 0.5,(this value is just for the run)
>     Hubbard_U(1) = 0.6,(this value is just for the run)
>
>   /
>  &electrons
>     conv_thr =  1.0d-8
>     mixing_beta= 0.5
>     mixing_mode='plain'
>     diagonalization='cg'
>  /
>  &IONS
>     ion_dynamics='damp',
>     pot_extrapolation='second_order'
>     wfc_extrapolation='second_order'
>  /
>  &CELL
>     cell_dynamics='damp-w'
>  /
>
> ATOMIC_SPECIES
>  Pb  207.21    Pb.pbe-d-van.UPF
>  Se  78.96     Se.pbe-van.UPF
>
> ATOMIC_POSITIONS (alat)
> Pb     0.000000000   0.000000000   0.000000000
> Se     0.5           0.5           0.5
>
> K_POINTS { automatic }
>  8  8  8   0 0 0
>
> Im getting the following error:
>
> from set_hubbard_l : error #         1
>      pseudopotential not yet inserted
>
> I was wondering if anyone could help me.
> Tanks in advance
>
> Meghdad Saeedian
> MSc graduated from the University Of Tehran, Departemant Of Physics
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
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From meghdad_saeedian at yahoo.com  Sat Jun 30 21:26:44 2012
From: meghdad_saeedian at yahoo.com (meghdad saeedian)
Date: Sat, 30 Jun 2012 12:26:44 -0700 (PDT)
Subject: [Pw_forum] Problem in using GGA+U for the PbSe Calculation
Message-ID: <1341084404.38477.YahooMailClassic@web140603.mail.bf1.yahoo.com>


Dear Emine

Iv changed ~/espresso-5.0/PW/src/tabd.f90 & ~/espresso-5.0/flib/set_hubbard_l.f90 in the another machine? and pw compiled correctly as below :

.
.
.
make[2]: Entering directory `/home/user25/espresso-5.0/PW/src'
test -n "" && ( cd ../.. ; make -w? || exit 1) || :
make[2]: Leaving directory `/home/user25/espresso-5.0/PW/src'
if test -d tools ; then \
??? ( cd tools ; if test "make" = "" ; then make -w pwtools; \
??? else make -w ; fi ) ; fi ; \

make[2]: Entering directory `/home/user25/espresso-5.0/PW/tools'
test -n "" && ( cd ../.. ; make -w? || exit 1) || :
make[2]: Leaving directory `/home/user25/espresso-5.0/PW/tools'
make[1]: Leaving directory
 `/home/user25/espresso-5.0/PW'
[user25 at ce espresso-5.0]$ 

in this machine, GGA+U for ZnO works well.
But there is still the previous error for PbSe :(

How can I trace the problem?

Thanks
MS

--- On Sat, 6/30/12, Emine Kucukbenli <kucukben at sissa.it> wrote:

From: Emine Kucukbenli <kucukben at sissa.it>
Subject: Re: [Pw_forum] Fw: Re: Problem in using GGA+U for the PbSe Calculation
To: meghdad_saeedian at yahoo.com
Date: Saturday, June 30, 2012, 8:57 PM

Dear Meghdad,
> I didnt know that I should make it again.
Good, now you know :)

> what can I do now?

A starting place would be, to think what the error message is trying
to tell you "invalid character"
 ?
then [I am guessing but not 100% that is the problem], googling "non
printable/control characters" for the editor you have used to edit the
tabd.f90 code: MS Word, etc...
ciao
emine


Quoting meghdad saeedian <meghdad_saeedian at yahoo.com>:

> Dear Emine
>
> I didnt know that I should make it again.
> Anyway, Iv done the below command:
> $ make pw
> then it give the following error:
>
> make[1]: Entering directory `/home/meghdad/espresso-4.3.2/PW'
> test -n "" && ( cd .. ; make -w? || exit 1) || :
> gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
> -I../include -I../iotk/src -I../Modules -I. -c set_hubbard_l.f90
> gfortran -O3 -g -x f95-cpp-input -D__GFORTRAN -D__STD_F95 -D__FFTW
> -I../include -I../iotk/src
 -I../Modules -I. -c tabd.f90
> tabd.f90:1.1:
>
> \!
> ?1
> Error: Invalid character in name at (1)
> make[1]: *** [tabd.o] Error 1
> make[1]: Leaving directory `/home/meghdad/espresso-4.3.2/PW'
> make: *** [pw] Error 2
> meghdad at meghdad-Vostro-1320:
>
> what can I do now?
>
> MS
>
>
>
>
> --- On Sat, 6/30/12, Emine Kucukbenli <kucukben at sissa.it> wrote:
>
> From: Emine Kucukbenli <kucukben at sissa.it>
> Subject: Re: [Pw_forum] Problem in using GGA+U for the PbSe Calculation
> To: meghdad_saeedian at yahoo.com
> Date: Saturday, June 30, 2012, 7:11
 PM
>
>
>
> Hi Meghdad,
> seems you have done the necessary modifications to the code,
> silly question but have you complied to code again (make pw?)
> ciao
> emine
>
> Quoting meghdad saeedian <meghdad_saeedian at yahoo.com>:
>
>> Dear all
>>
>> I want to use GGA+U to calculation of the energy gap of PbSe.
>> So I put the value of the angular momentum in the
>> PW/set_hubbard_l.f90? as below:
>>
>> ???? ! ... other elements
>> ???? !
>> ???? CASE( 'H' )
>> ??????? !
>> ??????? hubbard_l =? 0
>>
 ???????
>> ? !
>> ???? CASE( 'Pb' )
>> ??????? !
>> ??????? hubbard_l =? 2
>> ??????? !
>> ???? CASE( 'Se' )
>> ??????? !
>> ??????? hubbard_l =?
>> ? 1
>> ??????? !
>> And the occupation number in the PW/tabd.f90 modified as below :
>>
>> ??? !
>> ???? CASE( 'Pb'? )
>> ??????? hubbard_occ = 10.d0
>> ???? !
>> ???? CASE( 'O', 'Se'? )
>>
 ??????? hubbard_occ = 4.d0
>> ???? !
>> ???? CASE( 'H'? )
>> ??????? hubbard_occ = 1.d0
>> ???? !
>>
>>
>> Then the input file of PbSe is constructed as below:
>> ?
>> &control
>> ??? calculation='vc-relax'
>> ??? prefix='PbSe',
>> ??? pseudo_dir ='/home/meghdad/espresso-4.3.2/pseudo/',
>> ??? outdir='/home/meghdad/tmp/',
>> ??? tstress = .true.
>> ??? tprnfor =
>> ? .true.
>> ??? nstep=5000,
>>
>> ?/
>> ?&system
>> ??? ibrav= 1,? celldm(1) =11.716301129,
>> ???
 nat=? 2, ntyp= 2, nbnd=11,
>> ??? ecutwfc =40,
>> ??? lda_plus_u = .true.,
>> ??? Hubbard_U(2) = 0.5,(this value is just for the run)
>> ??? Hubbard_U(1) = 0.6,(this value is just for the run)
>>
>> ? /
>> ?&electrons
>> ??? conv_thr =? 1.0d-8
>> ??? mixing_beta= 0.5
>> ??? mixing_mode='plain'
>> ??? diagonalization='cg'
>> ?/
>> ?&IONS
>> ??? ion_dynamics='damp',
>> ??? pot_extrapolation='second_order'
>> ??? wfc_extrapolation='second_order'
>> ?/
>> ?&CELL
>> ??? cell_dynamics='damp-w'
>> ?/
>>
>> ATOMIC_SPECIES
>>
 ?Pb? 207.21???
>> ? Pb.pbe-d-van.UPF
>> ?Se? 78.96???? Se.pbe-van.UPF
>>
>> ATOMIC_POSITIONS (alat)
>> Pb??? ?0.000000000?? 0.000000000?? 0.000000000
>> Se??? ?0.5?????????? 0.5?????????? 0.5
>>
>> K_POINTS { automatic }
>> ?8? 8? 8?? 0 0 0
>>
>> Im getting the following error:
>>
>> from set_hubbard_l : error #???????? 1
>> ???? pseudopotential not yet inserted
>>
>> I was wondering if anyone could help me.
>> Tanks in advance
>>
>> ?
>> Meghdad Saeedian
>> MSc
 graduated from the University Of Tehran, Departemant Of Physics


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