Perhaps some else in the list has a more direct answer or knows of
better literature containing information for answering your question.
However, you might have a look at the reading material below that might
contain some information on experiment and calculation that possibly can
help you to
Dear Wien2k users/team
When optimizing some structure I sometimes find an observable
differences between my computations and the published results in
literature
As I know DFT calculations are carried out for the ground state which
should be different from experimental conditions.
Ther
Dear Wien2k users/team
When optimizing some structure I sometimes find an observable
differences between my computations and the published results in
literature
As I know DFT calculations are carried out for the ground state which
should be different from experimental conditions.
Ther
Thank you Prof. Gavin. Consulting your suggestions I could make a script of
my own to plot Band Structure and DOS side by side.
On Wed, Jul 29, 2020 at 10:59 AM Subhasis Panda
wrote:
> Thanks, I'll check it out.
>
> On Wed, 29 Jul 2020, 10:34 Gavin Abo, wrote:
>
>> You might want to have a look
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