Department of Physics, Faculty of Science
Taibah University
Almadeenah Almonawarh
K. of Saudi Arabia
-- next part --
An HTML attachment was scrubbed...
URL:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100623/fe5d2681/attachment-0001.htm
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/
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
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 continues
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 make
5 matches
Mail list logo