no semicore states and the C-2p valence
states are not really "relativistic".
I've never tried it, but it may even lead to a crash.
Weitergeleitete Nachricht ----
Betreff: Re: [Wien] unexpected error in SOC calculations for non
spin-polarized case
Datum: Sat,
RLO for C-p states.
C is a very light element, has no semicore states and the C-2p
valence
states are not really "relativistic".
I've never tried it, but it may even lead to a crash.
Weitergeleitete Nachricht
Betreff: Re: [Wien] unexpected error i
;
> In addition: It does not make sense to add a RLO for C-p states.
> C is a very light element, has no semicore states and the C-2p valence
> states are not really "relativistic".
> I've never tried it, but it may even lead to a crash.
>
>
> -------- Weitergeleitete Na
states.
C is a very light element, has no semicore states and the C-2p valence
states are not really "relativistic".
I've never tried it, but it may even lead to a crash.
Weitergeleitete Nachricht
Betreff: Re: [Wien] unexpected error in SOC calculations for non
spin
The error is exactly what it tells you:
The file /home/tarek/TiC/TiC.inso is not correct.
We cannot know what the error is without looking into the file.
Am 05.09.2020 um 18:46 schrieb tarek:
Dear Wien2k useres / team
I ran scf calculations for non spin-polarized case using wien2k_14.2
Dear Wien2k useres / team
I ran scf calculations for non spin-polarized case using wien2k_14.2
under linux.
I followed exactly the steps predicted on youtube for Prof. Oleg Rubel
but for unclear reason the scf with -so switch were crushed and
give me this message:
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