[Pw_forum] Restarting nscf calculations

[Paolo Giannozzi]

On Dec 8, 2010, at 17:08 , Eduardo Ariel Menendez Proupin wrote:

> Hence, I wonder if  this behaviour is  a bug or if this is the  
> intended procedure.

none of the above. The imagination of QE users vastly exceeds the
resources of QE developers. When I implemented the disk_io='none'
option, I couldn't imagine that somebody was going to use it in such  
a way.

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

[Pw_forum] nstep not honored in vc-md

[Steve Schmerler]

On Dec 08 14:36 +0100, Paolo Giannozzi wrote:
> did you use "Reply" to a previous message and edited
> the subject?

No, that's why I wondered. As far as I can see, there are no
In-Reply-To, References (or some such) headers in the message.

best,
Steve

-- 
Steve Schmerler
Institut f?r Theoretische Physik
TU Bergakademie Freiberg
Leipziger Str. 23, 09599 Freiberg, Germany

[Pw_forum] speed becomes very slow after some electronic or ionic relaxation cycles

[mohnish pandey]

Dear QE users,
 I am trying to simulate supercell of ZnO zincblende
structure with 56 atoms. I have checked the structure with Xcrysden and it
is right. But the problem is after performing some electronic cycle the
speed becomes very slow and the calculations are stuck. When I reduce the
"ecut" value it performs some ionic relaxation step but the same problem
come after some ionic relaxation steps. Can anybody please help whats wrong
with the calculation?

-- 
Regards,
MOHNISH,
-
Mohnish Pandey
Y6927262,5th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR, UP, INDIA
-
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[Pw_forum] nstep not honored in vc-md

[Steve Schmerler]

On Dec 08 14:07 +0100, Paolo Giannozzi wrote:
> 
> On Dec 7, 2010, at 18:13 , Steve Schmerler wrote:
> 
> > I'm trying some basic variable cell MD (pw.x, vc-md) and I found that
> > the code does not stop after 'nstep' steps with cell_dynamics='w' or
> > 'pr', while it does so with normal 'md' and 'vc-relax'
> > (cell_dynamics='damp-w').
> 
> this is an old problem, whose origin goes back to the way the
> different pieces of codes, written by diferent people in different
> times, were integrated into QE. It wouldn't be that difficult to
> solve it, but the various MD and structural optimization codes
> need some major reorganization anyway, so this will be fixed
> in due time (in a not too distant future, I hope)

Ah OK. I figured that it's not too difficult (some if-statements), but
rather time-consuming for someone without proper knowledge of the code.
I had a look at PW/vcsmd.f90 and others but did not find an immediate
solution or one which I could investigate further at the moment.

Thank you.

best,
Steve

PS: My first message seems to have been wrongly threaded (as an answer) in
the mailing list archive.

-- 
Steve Schmerler
Institut f?r Theoretische Physik
TU Bergakademie Freiberg
Leipziger Str. 23, 09599 Freiberg, Germany

[Pw_forum] GIPAW and updates?

[Emine Kucukbenli]

Dear Gregor,
The module is ready for production runs (there is still a lot of room  
for improvement though) but I believe it will be ready for release  
once we collate and organize a manual and perhaps a tutorial.

It works well with PAW and US pseudopotentials..and involves an easy  
way around for generating GIPAW suitable pseudos from existing PAW  
ones, so you can keep on using your favorite PAW pseudos :)

As far as I know there is also a pseudo dataset generation study going  
on, from which GIPAW users can benefit greatly.

Hope to get back to you with release notes soon.
Thanks for your interest,

emine kucukbenli, phd student, sissa, italy.

Quoting Gregor Mali :

> Dear QE/GIPAW developers,
>
> during the CECAM Tutorial 'Computational spectroscopy using Quantum
> Espresso and related codes' in July 2010 in Trieste it was mentioned
> that the GIPAW module of QE will be updated/rewritten. I wonder if a new
> version of this modul is perhaps already available?
>




   SISSA Webmail https://webmail.sissa.it/
   Powered by Horde http://www.horde.org/

[Pw_forum] Restarting nscf calculations

[Eduardo Ariel Menendez Proupin]

Hi all,

I need to do a PW nscf calculation with many k-points, so many that the wave
functions files fill the hard disk. I think the only way to avoid filling
the hard disk is using disk_io='none' . However, I need to do a few
restarts, because the queue system does not allows such long calculation at
once.

However, when I restart, the calculation begin again by the first k-point.
(I checked that if disk_io='default', the calculation restarts by the first
non computed k-point).
I assume that in order to compute the DOS, the wavefunctions are not needed,
just the energies and weights are needed. Hence, I wonder if  this behaviour
is  a bug or if this is the intended procedure.

The version of espresso is 4.0.4.

Thanks

Eduardo


-- 


Eduardo Menendez
Departamento de Fisica
Facultad de Ciencias
Universidad de Chile
Phone: (56)(2)9787439
URL: http://fisica.ciencias.uchile.cl/~emenendez
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[Pw_forum] band_structure_alloys

[naz...@iasbs.ac.ir]

Check the nbnd.
>
Hello all, I want to calculate band structure of Gax(In1-x)As, (x =0.25,

> 0.50, 0.75) for x =0.25 I have done it, but the others the
program don t 
> work, and it give us following result; 
>

> c_bands:2 eigenvalues not converged 
> 
>
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&

> from cdiaghg : error# 91 
> diagonalization (ZHEGV*)
failed 
>
&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&

> 
> I have never run into like this problem. 
>

> What can I do, I don t know, If you help me it will be very
very good. 
> 
> Thanks a lot 
>
___

> 
> Bu e-posta, SA? CAWIS WebMail kullan?larak
g?nderilmi?tir : 
> http://www.mail.sakarya.edu.tr/ 
>
Sakarya ?niversitesi ile ilgili bilgi, haber ve duyurular i?in : 
> http://www.sakarya.edu.tr/ 
>
___

> 
> 
>
___ 
> Pw_forum
mailing list 
> Pw_forum at pwscf.org 
>
http://www.democritos.it/mailman/listinfo/pw_forum 
> 
>
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> This message has been scanned for viruses and 
>
dangerous content by MailScanner, and is 
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> 
> 

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[Pw_forum] Total energy convergence

[mayank gupta]

Dear All


I am interested in phonon calculation. I want to know for phonon
calculation  what is the order of total energy convergence  and k mesh
size should be taken in scf  calculation? Should I take larger value
than the band calculation parameters.

M K Gupta

[Pw_forum] band_structure_alloys

[Battal Gazi YALÇIN]

Hello all, I want to calculate band structure of Gax(In1-x)As, (x =0.25, 0.50, 
0.75) for x =0.25 I have done it, but the others the program don t work, and it 
give us following result;

  c_bands:2 eigenvalues not converged


  from cdiaghg : error#91
  diagonalization (ZHEGV*) failed 


I have never run into like this problem.

What can I do, I don t know, If you help me it will be very very good.

Thanks a lot
___

Bu e-posta, SA? CAWIS WebMail kullan?larak g?nderilmi?tir : 
http://www.mail.sakarya.edu.tr/
Sakarya ?niversitesi ile ilgili bilgi, haber ve duyurular i?in : 
http://www.sakarya.edu.tr/
___

[Pw_forum] iotk error - again

[Paolo Giannozzi]

On Dec 7, 2010, at 8:33 , W2AGZ wrote:

> ?replace q_real by q_real_space.?  Is this the fix?
>


no. This is the fix for a very specific case, and the
only one I remember in which an error was issued
by iotk for a good reason (i.e. a variable was written
with one name and read with another). All other
instances of iotk errors I remember are related
to miscompilation.

Try first of all to compile iotk with reduced optimization
(e.g. using  $(MAKE) FFLAGS="$(FFLAGS_NOOPT)" )

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

[Pw_forum] band_structure_alloys

[Gabriele Sclauzero]

You are not giving enough information to understand the problem. Please read 
this:
http://quantum-espresso.org/wiki/index.php/Bugs

Regards,

GS

Il giorno 08/dic/2010, alle ore 09.52, Battal Gazi YAL?IN ha scritto:

> Hello all, I want to calculate band structure of Gax(In1-x)As, (x =0.25, 
> 0.50, 0.75) for x =0.25 I have done it, but the others the program don t 
> work, and it give us following result;
> 
>  c_bands:2 eigenvalues not converged
> 
> &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
>  from cdiaghg : error#91
>  diagonalization (ZHEGV*) failed 
> &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&
> 
> I have never run into like this problem.
> 
> What can I do, I don t know, If you help me it will be very very good.
> 
> Thanks a lot
> ___
> 
> Bu e-posta, SA? CAWIS WebMail kullan?larak g?nderilmi?tir : 
> http://www.mail.sakarya.edu.tr/
> Sakarya ?niversitesi ile ilgili bilgi, haber ve duyurular i?in : 
> http://www.sakarya.edu.tr/
> ___
> 
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


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

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[Pw_forum] speed becomes very slow after some electronic or ionic relaxation cycles

[Gabriele Sclauzero]

You are not giving enough information to understand the problem. Please read 
this:
http://quantum-espresso.org/wiki/index.php/Bugs

Regards,

GS

Il giorno 08/dic/2010, alle ore 10.27, mohnish pandey ha scritto:

> Dear QE users,
>  I am trying to simulate supercell of ZnO zincblende 
> structure with 56 atoms. I have checked the structure with Xcrysden and it is 
> right. But the problem is after performing some electronic cycle the speed 
> becomes very slow and the calculations are stuck. When I reduce the "ecut" 
> value it performs some ionic relaxation step but the same problem come after 
> some ionic relaxation steps. Can anybody please help whats wrong with the 
> calculation?
> 
> -- 
> Regards,
> MOHNISH,
> -
> Mohnish Pandey
> Y6927262,5th Year dual degree student,
> Department of Chemical Engineering,
> IIT KANPUR, UP, INDIA
> -
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


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

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[Pw_forum] QE and mpich2, Linux

[Paolo Giannozzi]

On Dec 8, 2010, at 8:15 , ac.rain at inbox.com wrote:

> $ mpiexec -f ~/mpiMachinefile.txt -n 10 -wdir /usr/local/ 
> espresso-4.2.1/tests ./check-pw.x.j

the correct way to start the tests in parallel is to edit PARA_PREFIX  
and PARA_POSTFIX
in the "check-pw.x.j" script

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

[Pw_forum] Total energy convergence

[Eyvaz Isaev]

Hi, 


- Original Message 
From: mayank gupta  

> I am interested in phonon calculation. I want to know for phonon
> calculation  what is the order of total energy convergence  and k mesh
> size should be taken in scf  calculation? Should I take larger value
> than the band calculation parameters.

First, you can use the convergence criteria used in example06  (10^{-8} for scf 
and 10^{-12} for ph), then decide you are satisfied or not. 


As concerns k-points, just keep in mind phonon calculations are time 
consumable, 
so, more k-points, more time is required. So, the best choice is "trial and 
fail". That means you are responsible for your own choice and results.  


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

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

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