l.com]
Gesendet: 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
e 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 WIEN2k users
I did recently calculations
itute for Chemical Physics of Solids
01187 Dresden
Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
Peter Blaha [pbl...@theochem.tuwien.ac.at]
Gesendet: Mittwoch, 30. November 2016 17:55
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien]
Niedermayr
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 lis
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
inv
I'm not the absolute expert in this field, so I hope my message is correct:
I wanted to do a scf calculation (*WITH spin-orbit interaction*) in a
*spin polarize*d system *WITHOUT inversion symmetry* (space group P213).
But I have a problem with the symmetry options:
According to the manual
/<>
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 g
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 quantisati
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