Thank you Prof Laurence for the information
I have been knowing how to do that before until finding a converse
statement in the guide of the 2Doptimize package that have confused me.
Thank you again
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144
Thank you Prof Blaha
This is what I did until I found in the guide of the 2Doptimize package to
uncomment this line for the SP case it would be confusing for me.
Thank you again
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL ATTAF AIN DEFLA
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.
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
___
Wien mailing list
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
Thank you Prof Blaha for these guidelines . They will be of great benefit
for me.
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
___
Wien
VERY WRONG ANSWER
You have to make sure, that your calculations yield reliable results,
which you can trust.
Don't look at a final number (lattice parameter), look at ALL your
energies of ALL structures. (grepline :ENE '*scf */*scf' 1)
Is there ONE clear minimum ? Are there multiple
Thank you Dr Guechi for your answer
Now how to solve this problem
Iteration 23
WSSR: 5.95105e-25 delta(WSSR)/WSSR : -0.343082
delta(WSSR) : -2.0417e-25 limit for stopping : 1e-05
lambda : 1.12698e+07
resultant parameter values
a1 = -1536.32
a2
Hi.use the order fit, that done results close to experimental data.
**
Nacir GUECHI
Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr.
Yahia FARES de Médéa, Algeria (www.univ-media.dz).Laboratoire d'études des
I have found in which file I get the optimal values of the lattice
parameters but the question is now what's the best fit order to use.
There are big differences between the result of different fit orders
#
Order of fit 3
a0= 6.60816 , c0= 10.1455 bohr
a0=
Dear wien users
I have optimized an hexagonal structure with the package 2Doptimize and I
want to know in which file we find the optimal values of the volume V and
the ratio c/a.
Best regards
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Adresse: BP 144 AL
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