1) I am using version 13.1. Still, min_lapw has changed the space group
number from 14 to 4, which I only noticed after Gerhard had pointed this
out. The regular scf cycle was done with the correct space group in
.struct and produced "X-FORCE for atom 1 is not zero as required by
symmetry".
The
Dear Gavin,
you are probably right about the wien2k preferences.
Originally, the struct file has this: 14_P21/n, which is changed to
4_P21/n during minimization.
I did not have any problems with these settings when just running a single
scf (no structural optimization).
Thanks,
Kateryna
> Wien
Wien2k is probably not designed to use P21/n but uses P21/c. Struct file
before change from 14 to 4 is for P21/n, P21/c, or both?
On Apr 23, 2014 11:35 AM, wrote:
> Dear Laurence, Peter and Gerhard,
>
> thanks for your comments. Some answers:
>
> 1) I am using version 13.1. Still, min_lapw has ch
Dear Laurence, Peter and Gerhard,
thanks for your comments. Some answers:
1) I am using version 13.1. Still, min_lapw has changed the space group
number from 14 to 4, which I only noticed after Gerhard had pointed this
out. The regular scf cycle was done with the correct space group in
.struct an
Dear Silke,
Thanks for your reply, I want to calculate the Hund's rule coupling J of p
orbitals in Graphene.
Best,
Mingcui Ding
-- Original --
From: "Peter Blaha";;
Date: Wed, Apr 23, 2014 00:55 AM
To: "A Mailing list for WIEN2k users";
Subject: [Wien]
but still the line
P6 4_P21/n
is wrong
either 14_P21/n (sgroup -> 14 P21/c) or 4_P21, these two things are not the
same !
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never
Possible reasons: bug in some older version and/or a mistake made in one of the
input files caused by a "handbook not read error".
Note: only the Bi atoms (atoms 2 and 3, but not 1, 4, 5, 6) are in positions
without free parameters
where the forces have to be zero by symmetry.
Seems that in yo
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