You shouldn't modify case.in0abp unless you really know what you're
doing. Default parametrization usually works very well, and if you want
to change it, try the options that are given to you during second
init_mbj_lapw.
A difference that big means that there is probably something wrong
earlier, especially if you don't have a very complicated case, you
shouldn't get a difference bigger than 20-30% (usually less, e.g. GaAs
is nearly perfect). Or if you have a very difficult material, read the
mbjlda paper because maybe it doesn't work perfectly for your compound.
I would try getting either a confident crystallographic data or doing a
proper geometry optimization once again. Both lattice constants and
atomic positions greatly influence the band gap and overall band structure.
Or if you really want to change the "c" parameter (which I wouldn't do
to solve a problem of 1.2eV difference), do it as it says in the
userguide by modifying the grr file.
Best regards
Maciej Polak
On 11/14/2016 12:26 AM, Abderrahmane Reggad wrote:
Thank you Mr Polak for your answer
Yes, you are about the userguide as a unique reference.
I have followed the procedure of the first reference and I got results.
Another question:
I have got a gap value of 1.3 ev for my compound which is bigger than the
experimental
value (0.1 ev) with the default value of -1.200000000000000E-002
for the c-parameter in the case.in0abp file.
Which value of c , I got a gap value of 0.1 ev?
Best regards
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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