Dear Wien Users,
I did structure optimization and I got regular initialization. I runned the
SCF calculation for spin poarized case.(runsp_lapw -ec 0.1 -cc 0.1
-Nl -i 50) I saved the results. Then I used initso_lapw command in
terminal:
*For large spin orbit effects it might be
Difficult to answer, it may even depend on the specific case.
We know that LDA/GGA overestimates covalency and does not localize
an ionic compound sufficiently.
mBJ opens band gaps and localizes the states much more, but as it is
exchange-only (+LDA correlation) with an emphasis on
Dear Prof. Blaha and WIEN2K users,
I am calculating XMCD spectra for 3d transition metal
elements Using Wien2k ver 13.0. While calculating the xmcd signal for Fe
and Mn, I used the Lorentzian broadening parameters to match the
experimental L23 brunching ratios.
So in
Yes, in the WIEN2k you find a, b and c optimization all set for you, but ti
include the angles the number of structures would increase exponentially;
1 dimensionn
2 dimensionsn**2
3 dimensionsn**3
4 dimensionsn**4
5 dimensionsn**5
6 dimensionsn**6
4**6=4096
So
The memory RAM in use of the machines does not decrease when we kill the
processes of Wien2k on the CPU
Ans suggestions please ?
Le 17 juin 2014 22:10, Gavin Abo gs...@crimson.ua.edu a écrit :
what about the environment in which we must mention the list of
machines that will run parallel
Hi,
what do you mean by but it doesn't run? Did the calculation crash?
You have to give more details.
F. Tran
On Mon, 23 Jun 2014, hüsnü kara wrote:
Dear Wien Users,
I did structure optimization and I got regular initialization. I runned the SCF
calculation for spin poarized
Respected, delam...@unam.mx
Still i am confusing how to calculate . As you mentioned but still
confusion about concrete steps as you mentioned
( First you optimize a, b, c
then you vary alpha and optimize, then beta and finally gamma
then you return to the beginning;
optimize a, b and c
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