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>
;>? 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
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
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
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
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