Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

2016-11-30 Thread Fecher, Gerhard
t: Mittwoch, 30. November 2016 22:00 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry Hello wienusers, thank you all for your thoughts! @ Mr. Nestoklon: Thank you, I will for sure try your solution. @ Mr. Fecher: Sorry that I didn't menti

Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

2016-11-30 Thread Peter Blaha
d. Original Message ---- Subject: Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry Local Time: 30. November 2016 7:11 PM UTC Time: 30. November 2016 18:11 From: fec...@uni-mainz.de To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>

Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

2016-11-30 Thread Peter Blaha
;>? Do I have to remove them manually? @ Mr. Blaha: As far as I know <> isn't true for the group P213. Please correct me if I am wrong :) Best regards Arthur Niedermayr Ps: using wien2k 14.2, all patches are installed. Original Message ---- Subject: Re: [Wien] initso and

Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

2016-11-30 Thread "Niedermayr, Arthur"
r Ps: using wien2k 14.2, all patches are installed. Original Message ---- Subject: Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry Local Time: 30. November 2016 7:11 PM UTC Time: 30. November 2016 18:11 From: fec...@uni-mainz.de To: A Mailing list for

Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

2016-11-30 Thread Fecher, Gerhard
laha [pbl...@theochem.tuwien.ac.at] Gesendet: Mittwoch, 30. November 2016 17:55 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry As far as I know, initso (in a spin-polarized case) is supposed to create case.ksym anyway, so there is no need do th

Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

2016-11-30 Thread Peter Blaha
As far as I know, initso (in a spin-polarized case) is supposed to create case.ksym anyway, so there is no need do this copying ?? Or is there a bug in (recent) initso ?? On 11/30/2016 03:00 PM, Mikhail Nestoklon wrote: To avoid this behavior (which, I believe, is a bug) and DO NOT assume

Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

2016-11-30 Thread Mikhail Nestoklon
To avoid this behavior (which, I believe, is a bug) and DO NOT assume inversion if it does not exist in the structure I do the following:  AFTER initso_lapw I copy original structure with the proper symmetry to the one which is used in k generation $ cp *.struct *.ksym After this, rerun the k

Re: [Wien] initso and symmetso (NO inversion symmetry)/ too high symmetry

2016-11-30 Thread Fecher, Gerhard
the easiest way is to use w2web use your calculation without SO and then go to the point initso_lapw in UTILS and follow it step by step it will determine the new symmetry for the spinpolarised case with SO (x symmetso) Note that your final symmetry will depend on the direction of the