Dear Prof. Peter Blaha and Gavin Abo,
Thanks for your response and suggestions! I will try to resolve it. By the
way, I have tried NMR calculation on other material (containing 56 atoms)
using same way and it works well for NMR calculations in parallel mode.
Regards
Sandeep
On Tue, Sep 11,
Dear Xiangyan,
10 meV is more than very small!
However, accuracy and parameters to adjust (or tune) will really depend
on the material, the size of the unit cell, the nature of the bonding...
If you want a more accurate answer, we need a more accurate question ;)
Cheers
Xavier
Le
Dear Dr. P. Blaha and Wien2k users，
I am trying to calculate a material with a very small gap about 10 meV, and I
want to get the value of the gap to be as accurate as possible.
How should I do it? For example, what setting parameters should be set? I know
I should use a large K-mesh and set
There is almost no information.
From the dayfile I can see that the 3rd lapw1 is much shorter than the
others:
exciton10(1) 4.504u 15.270s 2:27.88 13.37% 0+0k 0+0io 0pf+0w
so I expect that this one crashes for what ever reasons (most likely,
something like not enough memory, diskspace,
The output below looks like it is from a *.error and case.dayfile.
While that is partially informative, it seems insufficient. So I doubt
anybody can help you with the given information. I suggest you look
further for additional error messages.
Usually such an error is accompanied with a
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