[Wien] w2web: problem solved

2009-12-05 Thread pascal boulet
Dear Wien2k users, I solved the problem. In fact, the server was not started because the passwd was not secured enough. But since it was just a warning, I first did not pay attention to it. Pasca -- Dr. pascal Boulet, computational chemist Laboratoire Chimie Provence, UMR 6264 University

[Wien] Calculation for thin films

2009-12-10 Thread pascal boulet
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[Wien] problem with parallel version

2010-07-23 Thread pascal boulet
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[Wien] optimize.job script for mBJ functional

2011-02-09 Thread pascal boulet
changes and it may no longer be valid for the regular scf run of the next data point (volume change). Thank you. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien - -- Dr. pascal

[Wien] question about plotting in wien2k

2011-04-22 Thread pascal boulet
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[Wien] weird behaviour between different machines

2011-04-23 Thread pascal boulet
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[Wien] Error: 'LOPW plane waves exhausted'

2011-07-26 Thread pascal boulet
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear all, I am trying to set up calculations on a Gamma brass structure. The problem is that W2K (version 11) stops with the error 'LOPW plane waves exhausted' in lapw1. The topic has already been reported on the list (Feb. 2011) but the answers

[Wien] WARNING: R0 for atom 1 Z= 92.00 too big Error

2011-07-28 Thread pascal boulet
Dear Ghosh, I do not think that the warning is related to your compilation option. This issue is covered in the FAC of Wien2k website: http://www.wien2k.at/reg_user/faq/ Try first to decrease R0 in the CASE.struct file. Hope this help Pascal * Anglais - d?tect? * Anglais *

[Wien] Error: 'LOPW plane waves exhausted'

2011-07-28 Thread pascal boulet
I forgot to remove the PGP signature. That's probably the reason why the filter was triggered. Regarding the plane waves exhaust, I guess that it is a more difficult problem than just a too low RKmax value, because I have increased RKmax up to 12 and I still observe Wien2K crashing. For now, I

[Wien] Fwd: not getting convergence with MBJ potential

2011-12-12 Thread pascal boulet
at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr. pascal Boulet, computational chemist University of Aix-Marseille I Laboratoire Chimie Provence, UMR 6264 Group of Theoretical Chemistry Avenue Normandie-Niemen 13397 Marseille Cedex 20 France ** Tel. (+33) (0

[Wien] Fwd: not getting convergence with MBJ potential

2011-12-12 Thread pascal boulet
parameters of the 56 atom cell were put into a software powdcell. looking forwards to your comments. with regards, On Mon, Dec 12, 2011 at 12:26 PM, pascal boulet pascal.boulet at univ-provence.fr mailto:pascal.boulet at univ-provence.fr wrote: Hello, It is strange that you have

[Wien] Reg: k-point parallel submission of script to the HPC

2012-03-06 Thread pascal boulet
. Thanking You G.Shwetha shwetha.gummula at gmail.com mailto:shwetha.gummula at gmail.com ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Pascal Boulet, PhD, computational chemist

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

2012-07-26 Thread pascal boulet
at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Pascal Boulet, PhD, computational

[Wien] eigenvectors storage

2012-08-27 Thread pascal boulet
. If they are stored in memory, is it possible to tell the program not to dump the eigenvectors on the disk? Thank you in advance, Best regards Pascal -- Pascal Boulet, PhD, computational chemist Aix-Marseille Universit? Laboratoire MADIREL Avenue Normandie-Niemen 13397 Marseille Cedex 20 France

[Wien] eigenvectors storage

2012-08-27 Thread pascal boulet
either. Am 27.08.2012 11:13, schrieb pascal boulet: Dear all, We are doing quite big SCF calculations that involve the storage of large files that contain eigenvectors. But we only need the electronic bands. We would like to know if the eigenvector files are used from one scf step

[Wien] Crystal symmetry and k-mesh

2013-06-14 Thread pascal boulet
Dear all, I have a question about the symmetry in crystals. We have done calculations on a supercell in which we substituted an impurity atom for a pristine atom. The symmetry of crystal is P1 (identity only) according to Wien2k. We used a k-points grid 18x9x5 (=810 k-points) but the number

[Wien] mBJ calculation stops after 2 cycles

2014-02-05 Thread pascal boulet
Dear all, I am trying to run a mBJ calculation. I have done the initialization steps, then I am submitting the SCF calcultion. After 2 cycles the job stops when starting the lcore program. The dayfile file reads: error: command wien2k_13/lcore lcore.def failed The lcore.error file is

Re: [Wien] mBJ calculation stops after 2 cycles

2014-02-06 Thread Pascal BOULET
users wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] mBJ calculation stops after 2 cycles On 06.02.2014 03:25, pascal boulet wrote: After 2 cycles the job stops when starting the lcore program. The dayfile file reads: error: command wien2k_13/lcore lcore.def failed The lcore.error

Re: [Wien] mBJ calculation stops after 2 cycles

2014-02-06 Thread Pascal BOULET
, are you sure that the executable wien2k_13/lcore is present? F On Thu, 6 Feb 2014, Pascal BOULET wrote: I forgot to mention that I tried twice the calculation and I got the same result. So, it does not seem to be an accidental failure. Second, I checked the lcore.def file: all

Re: [Wien] mBJ calculation stops after 2 cycles

2014-02-07 Thread Pascal BOULET
Sent: Thu Feb 06 11:11:01 CET 2014 To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] mBJ calculation stops after 2 cycles On 06.02.2014 13:36, Pascal BOULET wrote: I forgot to mention that I tried twice the calculation and I got the same result. So

[Wien] Error with case.vectorhfup_old

2014-04-01 Thread pascal boulet
Dear all, I am facing a problem while performing an EXX calculation. I have followed the manual section 4.5.8 so I think the input files are OK. The problem arises when starting the HF calculation. The case.vectorhfup_old file is not found. In my configuration, the calculations are

Re: [Wien] Error with case.vectorhfup_old

2014-04-01 Thread Pascal BOULET
: $ echo $SCRATCH$ cat lapw1.def$ cat hf.def in *def files you should see the vector files appended with a path to scratch. Oleg On Tue, Apr 1, 2014 at 1:18 PM, pascal boulet pascal.bou...@univ-amu.fr wrote: Dear all, I am facing a problem while performing an EXX calculation. I have followed the manual

Re: [Wien] Error with case.vectorhfup_old

2014-04-02 Thread Pascal BOULET
polarized case: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09890.html On 4/1/2014 1:03 PM, Pascal BOULET wrote: Dear Oleg, Yes, you are right: the scratch path is appended. So I do not understand what's going on. I'm going to set the scratch

Re: [Wien] error while calculating DOS

2014-05-03 Thread Pascal BOULET
/index.html - Pascal Boulet Aix-Marseille University MADIREL Laboratory Avenue Normandie-Niemen 13397 Marseille Cedex 20 Email: pascal.bou...@univ-amu.fr Tel. +33 413 55 18 10 Fax +33 413 55 18 50___ Wien mailing list Wien

Re: [Wien] error while calculating DOS

2014-05-03 Thread Pascal BOULET
Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html - Pascal Boulet Aix-Marseille University MADIREL Laboratory Avenue Normandie

Re: [Wien] Van der Waal force inclusion

2014-08-12 Thread Pascal BOULET
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html - Pascal Boulet Aix-Marseille University MADIREL Laboratory Avenue Normandie-Niemen 13397 Marseille Cedex 20 Email

Re: [Wien] error while compiling lapw0_mpi

2014-12-28 Thread Pascal BOULET
: Sat Dec 20 15:32:38 CET 2014 To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] error while compiling lapw0_mpi Not sure about this problem, but: Did you compile fftw (and openmpi) with cc or icc ?? Am 20.12.2014 um 11:05 schrieb Pascal Boulet: Dear

Re: [Wien] Error message during scf calculation

2015-03-26 Thread Pascal Boulet
Hello, This is document in the FAC on wien2k website. Two possibilities: 1- Either your mkl libraries do not have this file and you have to follow the recommandation in the FAC; 2- Or, for some reason this file exists (search it in mkl directories) but is not found when you build wien2k. This

Re: [Wien] Error message during scf calculation

2015-03-26 Thread Pascal Boulet
/index.html -- Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Site : http://allos.up.univ-mrs.fr/pascal - Email : pascal.bou...@univ-amu.fr Afin

Re: [Wien] Unusually long cpu time in lapw1

2015-06-09 Thread Pascal Boulet
thought Albert Szent-Gyorgi On Jun 9, 2015 09:24, Pascal Boulet pascal.bou...@univ-amu.fr wrote: Hello, Why do you set rkmax to such a small value (3)? My little experience tells me that the larger rkmax the better the accuracy of the calculation. The default value of 7 is most

Re: [Wien] how to cut a surface

2015-06-25 Thread Pascal Boulet
Bystrenko ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Pascal Boulet - MCF HDR

Re: [Wien] Partially Occupied Wyckoff site

2015-06-01 Thread Pascal Boulet
-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Site : http://allos.up.univ-mrs.fr

Re: [Wien] Charge convergence necessity

2015-07-16 Thread Pascal Boulet
___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Pascal Boulet - MCF HDR, Resp. L1 MPCI

[Wien] General question on NMR

2016-03-08 Thread Pascal Boulet
what is the limit in size of the models we can simulate and what accuracy we can expect. Thank you for your reply. Best regards Pascal -- Pascal Boulet - MCF HDR, Resp. L1 MPCI - DEPARTEMENT CHIMIE Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille Tél: +33

Re: [Wien] The correlation and exchange formulas of potential and energy for PBE functional

2017-01-14 Thread Pascal Boulet
Hello, just google « pbe density functional » and you will get the reference to the relevant paper. Best regards, Pascal Le 13 janv. 2017 à 19:46, Abderrahmane Reggad a écrit : > Dear wien developpers > > I need the formulas of the correlation and exchange potentials

Re: [Wien] Discontinuity in Seebeck coefficient

2017-03-29 Thread Pascal Boulet
). In between S must be zero somewhere. « Where » is in the band gap, where there is no carriers. Best regards Pascal - Pascal Boulet - MCF HDR, Resp. L2 MPCI - DEPARTEMENT CHIMIE Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - 13013 Marseille Tél: +33(0)4 13 55 18 10