[Pw_forum] What kind of calculation needs wavefunction files created by pw.x ?

[WF]

Hello everyone,

 From what I haved learned, pw.x generates wavefunction files under
temporary directory, and can be collected to output directory by options
wf_collect = .true. . It can be controlled by disk_io option to decrease the
I/O. However I don't really know whether should I keep this files to do
later calculation like DOS and bands or not. What kind of calculation needs
wavefunction files created by pw.x ?

 Thanks.

 



Wu F,

College of Chemistry and Molecular Engineering,

Peking University.



 

-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/2014/a0649e0c/attachment.htm
 

[Pw_forum] Compilation of QE 4.3.2 on (grid) cluster with OpenMPI / OpenMP

[Paolo Giannozzi]

On Mon, 2011-11-14 at 16:53 +0100, Cristian Degli Esposti Boschi wrote:

> Scientific Linux 5.4 x86_64 with gcc 4.1.2 and openmpi-1.4-4
> Does anyone have suggestions on how to fix these errors?

1) update your gfortran to a recent version (almost impossible 
with your linux version, I guess), or
2) install the Intel fortran compiler 

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

[Pw_forum] Compilation of QE 4.3.2 on (grid) cluster with OpenMPI / OpenMP

[Cristian Degli Esposti Boschi]

Dear all,

together with Roberto Alfieri in Parma we are trying to install QE 4.3.2 
on a new cluster to be used also in a Grid environment.

We are experiencing two types of problems:

1) if one selects compilation with OpenMP (--enable-openmp) the 
following error is reported:


# sum_band.f90:121: internal compiler error: in make_decl_rtl, at
# varasm.c:893



2) if OpenMP is not selected compilation seems to be ok,
but then the following errors are reported when one tries to
run examples involving executables other than pw.x

running the band-structure calculation for Si...
###
# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=1)
# ERROR IN: iotk_scan_end (iotk_scan.f90:241)
# CVS Revision: 1.23
# foundl
# ERROR IN: iotk_close_read (iotk_files.f90:746)
# CVS Revision: 1.20
###

  running the phonon calculation at X for Si...
###
# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=1)
# ERROR IN: iotk_scan_end (iotk_scan.f90:241)
# CVS Revision: 1.23
# foundl
# ERROR IN: iotk_close_read (iotk_files.f90:746)
# CVS Revision: 1.20
###


The Linux environment essentially is
Scientific Linux 5.4 x86_64 with gcc 4.1.2 and openmpi-1.4-4

Does anyone have suggestions on how to fix these errors?

Thanks for your time.

Cristian Degli Esposti Boschi
CNR-IMM, Sezione di Bologna,
via Gobetti, 101, 40129, Bologna, Italia
tel. ++39 051 6399152, fax ++39 051 6399216
degliesposti -AT- bo.imm.cnr.it

[Pw_forum] Pw_forum Digest, Vol 53, Issue 23

[Sanjay D. Gupta]

   0.776000   0.512000
> O0.629000   0.724000   0.762000
> O0.871000   0.276000   0.738000
> O0.621000   0.224000   0.988000
> O0.379000   0.776000   0.012000
> O0.629000   0.724000   0.262000
> O0.871000   0.276000   0.238000
>
> K_POINTS (automatic)
> 2 4 1 1 1 1
>
> I checked quantum espresso example files 25 and in README it says one needs
> to set starting_ns_eigenvalues sometimes. I'm not sure whether it's the
> case here but I'm gonna try. Still I don't quite understand the eigenvalues
> and eigenvectors in write_ns routine. Are eigenvalues the energy of each of
> the five d orbitals? The what are the eigenvectors?
>
> That all said, if someone has experienced problems like this or knows why
> convergence is so slow here, please let me know.
>
> Thanks!
>
> Lai Jiang
> *
> Department of Chemistry
> School of Arts and Sciences
> University of Pennsylvania
> *
> 231 South 34th Street, Box 46
> Philadelphia, PA 19104
> Tel: 215-573-4241
> Fax: 215-573-2112
> Email: jianglai at sas.upenn.edu
> -- next part --
> An HTML attachment was scrubbed...
> URL:
> http://www.democritos.it/pipermail/pw_forum/attachments/2013/8c441ae5/attachment.htm
>
> --
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> End of Pw_forum Digest, Vol 53, Issue 23
> 
>
-- next part --
An HTML attachment was scrubbed...
URL: 
http://www.democritos.it/pipermail/pw_forum/attachments/2014/a90ea40d/attachment-0001.htm
 

[Pw_forum] jellium background

[Nicola Marzari]

On 11/14/11 10:25 AM, helen at fh.huji.ac.il wrote:
> Dear All,
> I am looking at partially charged systems (tot_charge=non-integer).  I
> want to know how the compensating Jellium background is implemented in
> pwscf, as I need to know how it effects the calculated energy-values. I
> saw a similar question from 2005 but unfortunately the links included in
> the replies no longer work,
> Thank you
> Dr. Helen Eisenberg


Dear Helen,


you could also look at this for a general discussion of the problem
(note also the erratum, re the makov-payne correction).

http://prb.aps.org/abstract/PRB/v77/i11/e115139

nicola

> Post-doctoral researcher,
> Fritz-Haber Center for Molecular Dynamics,
> Hebrew University.
>
>
> 
> 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


-- 

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

[Pw_forum] Query on Xcrysden

[Huiqun Zhou]

When you try to use XCrysden from PWgui, you still need to have a copy of
XCrysden to be installed in advance.


dr. zhou huiqun
@earth sciences, nanjing university, china

- Original Message - 
From: "Ren PJ" 
To: 
Sent: Monday, November 07, 2011 10:50 PM
Subject: Re: [Pw_forum] Query on Xcrysden


> 
> There is a executable file which need not to install. The latest version
> is 4.3. The url is: http://www-k3.ijs.si/kokalj/pwgui/
> 
> 
> 
> 
> Pengju Ren
> renpj at dicp.ac.cn
> State  Key Laboratory of Catalysis, 
> Dalian Institute of Chemical Physics, 
> Chinese Academy of Sciences 
> 457 zhongshan Road, Dalian, 116023, P.R. China  
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>

[Pw_forum] jellium background

[he...@fh.huji.ac.il]

Dear All,
I am looking at partially charged systems (tot_charge=non-integer).  I
want to know how the compensating Jellium background is implemented in
pwscf, as I need to know how it effects the calculated energy-values. I
saw a similar question from 2005 but unfortunately the links included in
the replies no longer work,
Thank you
Dr. Helen Eisenberg,
Post-doctoral researcher,
Fritz-Haber Center for Molecular Dynamics,
Hebrew University.



This message was sent using IMP, the Internet Messaging Program.

[Pw_forum] jellium background

[Paolo Giannozzi]

Actually, all this (pag.4-8) is for the neutral case. For the
charged case, the divergent terms are treated as for the neutral
case

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

[Pw_forum] jellium background

[Paolo Giannozzi]

On Mon, 2011-11-14 at 11:25 +0200, helen at fh.huji.ac.il wrote:

> I am looking at partially charged systems (tot_charge=non-integer).  I
> want to know how the compensating Jellium background is implemented in
> pwscf, as I need to know how it effects the calculated energy-values. I
> saw a similar question from 2005 but unfortunately the links included in
> the replies no longer work

attached. The other mentioned link (not very relevant in this specific
case, though) is
   http://www.theochem.ruhr-uni-bochum.de/research/marx/marx.pdf
P.
-- 
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy

-- next part --
A non-text attachment was scrubbed...
Name: ewald.tex
Type: text/x-tex
Size: 2300 bytes
Desc: not available
Url : 
http://www.democritos.it/pipermail/pw_forum/attachments/2014/004e0574/attachment-0001.tex
 

[Pw_forum] Compilation of QE 4.3.2 on (grid) cluster with OpenMPI / OpenMP

[Axel Kohlmeyer]

On Mon, Nov 14, 2011 at 10:53 AM, Cristian Degli Esposti Boschi
 wrote:
> Dear all,

dear cristian,

> together with Roberto Alfieri in Parma we are trying to install QE 4.3.2
> on a new cluster to be used also in a Grid environment.
>
> We are experiencing two types of problems:
>
> 1) if one selects compilation with OpenMP (--enable-openmp) the
> following error is reported:
>
> 
> # sum_band.f90:121: internal compiler error: in make_decl_rtl, at
> # varasm.c:893
> 

internal compiler error is _always_ a bug in the compiler.
in this case it likely means, that OpenMP support is not
working well.

>
> 2) if OpenMP is not selected compilation seems to be ok,
> but then the following errors are reported when one tries to
> run examples involving executables other than pw.x
>
> running the band-structure calculation for Si...
> ###
> # FROM IOTK LIBRARY, VERSION 1.2.0
> # UNRECOVERABLE ERROR (ierr=1)
> # ERROR IN: iotk_scan_end (iotk_scan.f90:241)
> # CVS Revision: 1.23
> # foundl
> # ERROR IN: iotk_close_read (iotk_files.f90:746)
> # CVS Revision: 1.20
> ###
>
> ?running the phonon calculation at X for Si...
> ###
> # FROM IOTK LIBRARY, VERSION 1.2.0
> # UNRECOVERABLE ERROR (ierr=1)
> # ERROR IN: iotk_scan_end (iotk_scan.f90:241)
> # CVS Revision: 1.23
> # foundl
> # ERROR IN: iotk_close_read (iotk_files.f90:746)
> # CVS Revision: 1.20
> ###

those are likely also due to the compiler.

>
> The Linux environment essentially is
> Scientific Linux 5.4 x86_64 with gcc 4.1.2 and openmpi-1.4-4

there you go. if you have gcc-4.1.x and particularly the gfortran
compiler bundled with it, you will have a hell of a time compiling
Q-E with it. gfortran-4.1.x has been a "work in progress".
you should upgrade to at least version 4.4.x and better 4.5.x.

axel.

> Does anyone have suggestions on how to fix these errors?
>
> Thanks for your time.
>
> Cristian Degli Esposti Boschi
> CNR-IMM, Sezione di Bologna,
> via Gobetti, 101, 40129, Bologna, Italia
> tel. ++39 051 6399152, fax ++39 051 6399216
> degliesposti -AT- bo.imm.cnr.it
> ___
> 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.