Thank you for the answer.
As I said before, I am a newbie, so I don't know the FLAPW, but I think it
is a different ab-initio method.
I thought that I can reach at least 50% of the experimental band gap.
And how can I try to include semi-core electrons into valence electrons?
Best
Onur Kavci
201
, so I think the
MeshCutoff is ok (It is 350. Ry)
Actually I thought that, I had needed to optimize PAO.EnergyShift value, so
I changed it from 40 meV to 320 meV.
Best regards.
Onur Kavcı
2011/9/12
> Dear Onur,
> some observations:
>
> 1. Your
> AtomicCoordinatesAndAtomicSpec
(in Ry) for MeshCutoff. But the stress tensor
didn't decrease. If you could suggest a solution, I would be very
appreciated.
I have attached the input file.
Best regards.
Onur Kavcı
MnS.fdf
Description: application/vnd.fdf
Thanks for replies,
Deepak, I got this error message:
cellxc.F: In function ‘cellxc’:
> cellxc.F:1210: internal compiler error: Aborted
> Please submit a full bug report,
> with preprocessed source if appropriate.
> See for instructions.
> make: *** [cellxc.o] Error 1
>
2011/8/23 deepak sriniv
So, I need some instructions since I am a newbie.
Thank you very much.
Best regards
Onur Kavcı
