Re: [Wien] Discontinuity in Seebeck coefficient

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

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

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 and energies > (Pc, Px

[Wien] General question on NMR

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] Charge convergence necessity

t;Research is to see what everybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > S

Re: [Wien] how to cut a surface

; Regards, > Fedor 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.a

Re: [Wien] Unusually long cpu time in lapw1

ink what nobody > else has thought" > Albert Szent-Gyorgi > > On Jun 9, 2015 09:24, "Pascal Boulet" 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

Re: [Wien] Unusually long cpu time in lapw1

ex.html > > ___ > 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 -- Pasc

Re: [Wien] Partially Occupied Wyckoff site

gt; 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 - 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

Re: [Wien] Error message during scf calculation

ratt/compile.msg:W2kinit_tmp.F(28): error #5102: Cannot open include >> file 'mkl_vml.fi' >> SRC_vecpratt/compile.msg:W2kinit_tmp.F(28): error #5102: Cannot open include >> file 'mkl_vml.fi' >> Thank for your help >> >> BOUTAIBA Farouk &

Re: [Wien] Error message during scf calculation

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 while compiling lapw0_mpi

32:38 CET 2014 > To: A Mailing list for WIEN2k users > 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 all,

[Wien] error while compiling lapw0_mpi

np _NP_ -machinefile _HOSTS_ _EXEC_ current:MKL_TARGET_ARCH:intel64 Pascal Boulet -- pascal.bou...@univ-amu.fr Aix-Marseille University MADIREL Laboratory Avenue Normandie-Niemen F-13397 Marseille Cedex 20 Tel.: +33 413.55.18.10 Fax: +33 413.55.18.50 http://allos.up.univ-mrs.fr/pascal/_

Re: [Wien] Van der Waal force inclusion

for Advanced Scientific Research (JNCASR), > Jakkur, Bangalore-560064, > INDIA. > > -- > > _______ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the M

Re: [Wien] Guidance require for structure generation

/wien@zeus.theochem.tuwien.ac.at/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 mail

Re: [Wien] error while calculating DOS

matted',029,'Fe2VA75In25_SP_SCF.energydn','unknown','formatted',030,'Fe2VA75In25_SP_SCF.energyup', 'unknown','formatted',032,'Fe2VA75In25_SP_SCF.qdmftup',   'unknown',     'formatted',034,'Fe

Re: [Wien] error while calculating DOS

ien.ac.at/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@zeus.the

Re: [Wien] Error with case.vectorhfup_old

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 di

Re: [Wien] Error with case.vectorhfup_old

RATCH$ 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 wrote: 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 i

[Wien] Error with case.vectorhfup_old

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 performed

Re: [Wien] mBJ calculation stops after 2 cycles

: Thu Feb 06 11:11:01 CET 2014 > To: A Mailing list for WIEN2k users > 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,

Re: [Wien] mBJ calculation stops after 2 cycles

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. > > >

Re: [Wien] mBJ calculation stops after 2 cycles

2014-02-05 23:14 MS.outputc -rw--- 1 paboulet pmc6881 160 2014-02-05 23:14 MS.corewf -rw--- 1 paboulet pmc6881 62K 2014-02-05 23:14 MS.clmcor > > From: Lyudmila Dobysheva > Sent: Thu Feb 06 07:19:02 CET 2014 > To: A Mailing list for WIEN2k

[Wien] mBJ calculation stops after 2 cycles

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 empt

[Wien] Crystal symmetry and k-mesh

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] eigenvectors storage

lectrons into some bands, and > iterative diag. > does not work 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 eigenvector

[Wien] eigenvectors storage

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

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

/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ >> >> -- >> >> P.Blaha >> >> -- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1

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

blem. > Here I'm attaching the script file. > Thanking You > > > G.Shwetha > shwetha.gummula at gmail.com <mailto:shwetha.gummula at gmail.com> > > > ___ > Wien mailing list > Wien at zeus.theochem.tuw

[Wien] Fwd: not getting convergence with MBJ potential

y are giving the same XRD as experiment > when the positional coordinates and lattice 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 > <mailto:pasca

[Wien] Fwd: not getting convergence with MBJ potential

; Material Processing & Solid State Ionics Lab > IIT Kharagpur > Kharagpur 721302 > INDIA > > > > -- > Shamik Chakrabarti > Senior Research Fellow > Dept. of Physics & Meteorology > Material Processing & Solid State Ionics Lab > IIT Kharagpur > Kharagpur 721302 > INDIA > > > _

[Wien] Error: 'LOPW plane waves exhausted'

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

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 * Fran?ais

[Wien] Error: 'LOPW plane waves exhausted'

-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 the

[Wien] weird behaviour between different machines

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[Wien] question about plotting in wien2k

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[Wien] optimize.job script for mBJ functional

t;> Thank you. >> _______ >> Wien mailing list >> Wien 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

[Wien] problem with parallel version

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[Wien] Calculation for thin films

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[Wien] w2web: problem solved

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 of

[Wien] problem with w2web

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