Re: [Wien] unexpected error in SOC calculations for non spin-polarized case

2020-09-07 Thread Microsoft.com team
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,

Re: [Wien] unexpected error in SOC calculations for non spin-polarized case

2020-09-06 Thread Gavin Abo
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

Re: [Wien] unexpected error in SOC calculations for non spin-polarized case

2020-09-05 Thread Laurence Marks
; > 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

Re: [Wien] unexpected error in SOC calculations for non spin-polarized case

2020-09-05 Thread Peter Blaha
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

Re: [Wien] unexpected error in SOC calculations for non spin-polarized case

2020-09-05 Thread Peter Blaha
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

[Wien] unexpected error in SOC calculations for non spin-polarized case

2020-09-05 Thread tarek
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: