Reduce RKmax. It is ridiculous to start such a calculation with RKmax=9.
Probably convergence was spoiled by the occurrence of "ghostbands".
To do it right:
Do a simple wurzite structure.
Start with RKmax=5.5 (or even 5.0 ) (see
http://www.wien2k.at/reg_user/faq/rkmax.html) and do:
run_lapw
It is unlikely that anyone will be able to help without the
case.struct file (as a minimum). I suspect that you have something
wrong with the structure, for instance inappropriate symmetry,
distances, or similar. As a basic point, it is best to use the
defaults unless you have a good reason (one is
Dear Wien2k community,
We are trying do calculate the influence of zinc blend (ZB) stacking
faults on InP (sp semiconductor) wurtzite (WZ) systems using Wien2k 13. Our
first goal is to calculate the band gap change along the c-axis
(perpendicular to the interface between the two phases), simila
Thanks for your suggestion Prof. Blaha. It has helped me to understand.
Santu
On 25 September 2013 13:48, Peter Blaha wrote:
> The numbers are ok, but if all your eigenvalues have such small partial
> charges for atom 3, you will never see anything.
>
>
> I checked case.qtlup file at Fermi lev
The numbers are ok, but if all your eigenvalues have such small partial
charges for atom 3, you will never see anything.
I checked case.qtlup file at Fermi level (0.5Ry) and I find that there
are near zero numbers corresponding to JATOM 3 d-levels
0.52203 3 0.001900.4 0.00140 0.0
No, for the SO calculations you should NOT use runsp
As I said, we obtain the MAE from NON-scf calculations (force theorem, I
guess it is from O.Anderson).
On 09/25/2013 09:13 AM, Madhav Ghimire wrote:
Dear Prof. Blaha,
Thank you very much for the good response.
It helps a lot. I follow
Dear Prof. Blaha,
Thank you very much for the good response.
It helps a lot. I follow the pattern as per your suggestions.
The jobs are submitted.
However, I have sligt confusion whether I have to use "runsp_lapw -orb -so
-p -ec 0.01"
So, Could you please confirm if I am on the right track:
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