hi my name is Aftab Hussaini m very new user of /wiens2k i wana ask you that
how can i find the elastic and structural properties of Li2Se though i brought
up the electric and DOS graphs but how to fully understand them.regards.Aftab
Hussain dep of computational physics peshawar university.
Dear Users
Are the values of asymmetry parameter (eta) or Vxx, Vyy, Vzz printed in
some file? I found VZZ001 is printed in case.scf file like
:VZZ001: EFG INSIDE SPHERE 1 = 3.735466 UP TO R = 2.5
I am trying to understand http://www.wien2k.at/reg_user/faq/efg2.pdf
but facing som
Now i have another question. What about if i suppose to change for example
RKmax or k-point or other parameter. I mean what is the procedure for running
clmextrapol_lapw. Is the following sequence correct?
1- First i run the program with lattice parameter 6.08 or 6.98
2- save_lapw -d xxx
3- x ds
Dear Users
Are the values of asymmetry parameter (eta) or Vxx, Vyy, Vzz printed in
some file? I found VZZ001 is printed in case.scf file like
:VZZ001: EFG INSIDE SPHERE 1 = 3.735466 UP TO R = 2.5
I am trying to understand http://www.wien2k.at/reg_user/faq/efg2.pdf
but facing som
Perhaps, someone with more experience using clmextrapol_lapw will
comment later. It is the weekend and in some places it may be a holiday
(Fourth of July weekend in the US).
Though, you can probably get the answer to your question through trial
and error. If you try the procedure and the scf
Did you read page 10 in efg2.pdf? The EFG information is outputted in
case.scf0 and case.output2:
/The EFG is calculated in the local coordinate system, and it is printed
(in case.scf0 and//
//case.output2) in this one as well as in its PAS (principal axis
system) with respect to//
//the loc
clmextrapol is only needed/used if the lattice and/or positions change.
RKMAX changes require nothing.
k-point sampling requires nothing except with -HF
RMT changes require clminter.
Best/safest is to always save the old version
---
Professor Laurence Marks
Department of Materials Science and
For studying elastic properties, there are several programs that you can
choose from.
a) ELAST: See section "8.5 ELAST (Elastic constants for cubic cases)" on
page 141 in the WIEN2k 14.2 usersguide [
http://www.wien2k.at/reg_user/textbooks/usersguide.pdf ]
b) IRelast: See section "8.8 IRelast
8 matches
Mail list logo