). 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
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
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
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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
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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
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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
/index.html
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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
: 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
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SEARCH the MAILING-LIST at:
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Pascal Boulet
Aix-Marseille University
MADIREL Laboratory
Avenue Normandie-Niemen
13397 Marseille Cedex 20
Email
/index.html
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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
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Pascal Boulet
Aix-Marseille University
MADIREL Laboratory
Avenue Normandie
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
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
:
$ 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
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
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
,
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
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
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
. 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
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
at zeus.theochem.tuwien.ac.at
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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
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
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
*
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
-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
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changes and it may no
longer be valid for the regular scf run of the next data point (volume
change).
Thank you.
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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
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Laboratoire Chimie Provence, UMR 6264
University
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