Maybe you made some errors when describing your procedure but in step
2) you do NOT have -redklist
but in run_bandplothf you have -redklist ?
This is not ok.
Am 24.01.2021 um 00:32 schrieb pboulet:
Dear all,
I am trying to run a band structure calculation but it fails with the
error m
Thank you, that’s the problem then.
So in step 2 when I change the grid, should I use both -redklist and -newklist
or only -redklist?
As I understand, redklist is for using a reduced k-mesh for HF while a larger
one is used for the LDA/GGA functional. So then what is the meaning of newklist
a
Dear Wien2k users,
In my original struct file, I have (B Lattice) 3 non equiv. atoms (Chemical
form: AgInS2), space group 122_I-42d, and 8 number of symmetry operations.
I do 2x2x2, P lattice type supercell and I have 48 non equiv. (16 Ag, 16
In, 16 S) atoms. I want chemical form like AgAl(0.5)In(0
Depending upon how you do the replacement it is very possible that a
smaller cell with a different spacegroup has been found.
No indication that you are doing something wrong. Then again, you might be
if you are incorrectly representing what is in experiment. That is your
task to determine.
_
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