Caused by a bug in SRC_broadening/broadening.f?
The read statement on line 163 has status (a CHARACTER *11), but
previous WIEN2k 14.2 had modus (a CHARACTER *4).
On line 164, there is:
if (modus(1:1).eq.'#'.or.modus(2:2).eq.'#'.or.modus.eq.' ')
then
The WIEN2k update page [
I think this email thread is going on a bit too long -- and Peter has
already answered everything needed. You have to think for yourself.
You are fitting some set of energies by a polynomial in 2D. If you make the
order of the polynomial too large, you will end up with garbage. Read, for
NO !!!
You should NOT comment this line. The extrapolation lines are ok for
both non-spinpolarized and spinpolarized calculations.
Am 09.01.2017 um 22:05 schrieb Nacir GUECHI:
u shoud add "#" to clmextrapol_lapw in SP case, that's all Dear A. Reggad.
with best wishes.
From your questions, it sounds like you are just getting started. So
it will likely be better for you to only install one version of WIEN2k
on your computer.
I think even Linux/WIEN2k guru avoid having multiple WIEN2k versions on
a computer. That is because you have to be careful not to mix
I just want to know why fftw and mpich should be installed before
installing wien2k12.
Are they necessary for doing the calculation parallel?
For mpi-parallel calculations, you must have them.
For serial and k-point parallel calculations, they are not needed. The
non-mpi calculations use
Thank you very much Dr Guechi for your help
Best regards
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
Tel: +213(0)561861963
Algerie
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u shoud add "#" to clmextrapol_lapw in SP case, that's all Dear A. Reggad.with
best wishes.
**
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr.
Yahia FARES de Médéa, Algeria
Thanks De Ghechi for your answer
But I didn't the statement to uncomment this line only for SP case
according the guide of 2Doptimize.job from this link
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/2Doptimize.pdf
Best regards
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université
Dear again
For the Optimize.job script as for the 2Doptimize.job script it's necessary
to uncomment the following line for spin-polarized case :
# recommended option: use charge extrapolation
*clmextrapol_lapw --> # **clmextrapol_lapw*
if (-e NiS-afmI-opt2D_E09.clmup && \
! -z
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