Dear Prof. Yassin, and WIEN experts,
I guess you mean I should change "nsic" from "0" to "1". Actually I
realized this already yesterday, and it makes my band structure more
similar to Chikamatsu et al., however, there are still clear differences
mainly in the oxygen derived bands.
Does it mak
.at/pipermail/wien/attachments/20100623/831db2f4/attachment.htm>
> I made a calculation but as you can see below, the energy in SCF has NOT
> CONVERGED. In addition, I have no error message.
>
> How can I finished my calculations?
You reached the default maximum of 40 iterations. Just re-issue your
run(sp)_lapw command with as extra switch -NI. This continue
? ? ? ? ? ? ? form: formated'LAPW1' ?- INILPW
aborted unsucessfully.
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Do you have a spin-polarized case and did not modify optimize.job
to change from run_lapw to runsp_lapw ??
sandeep chettri schrieb:
> In the volume optimization how to solve the following error in the
> performing run optimize.job
>
> /The error file is in lapw1.error,/
> /The message in it is/
; 1 0 0 0.
> 0 0 1 0.
> 0 1 0 0.
> 43
> -1 0 0 0.
> 0 0 1 0.
> 0-1 0 0.
> 44
> 0 0-1 0.
> 0-1 0 0.
> 1 0 0 0.
> 45
> 0 0-1 0.
> 0 1 0 0.
> -1 0 0 0.
> 46
> 0 0 1 0.
> 0-1 0 0.
> -1 0 0 0.
> 47
> 0 0 1 0.
> 0 1 0 0.
> 1 0 0 0.
> 48
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
--
Prof Dr Osama Ali Yassin
Professor of Solid State Physics and ICTP regular associate
Department of Physics, Faculty of Science
Taibah University
Almadeenah Almonawarh
K. of Saudi Arabia
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Dear Wien users,
I made a calculation but as you can see below, the energy in SCF has NOT
CONVERGED. In addition, I have no error message.
How can I finished my calculations?
Best regards,
C?line Hin.
Successfully completed.
Resource usage summary:
CPU time : 3481.45 sec.
Max M
Hi Folks,
I have a basic question on EDOS shape when using a primitive cell and a
supercell.
I tried silicon with 2 atoms per primitive cell with 1000 k points and
get a good smooth EDOS.
However, when I do the same thing with a 2*2*2 supercell with 16 atom
and 1000 kpoints, the overall shape i
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