Dear Peter,
with your recipe the problem is indeed fixed.
It turns out after all that my in2 was wrong as a result of producing and
running a series of struct files with varying degree of BiO6-octahedra
tilting. I performed initialization for a structure with no tilting and
then ran scf for a seq
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
; but why does it change unit=ang to unit=bohr, this is not a symmetry
>> > operation ;-)
>> > should change the header of the struct files ? Seems to be
>> historically
>> > based.
>> >
>> > Ciao
>> > Gerhard
>> >
>> > DEEP
that you have never actually known what the question is."
> >
> > ========
> > Dr. Gerhard H. Fecher
> > Institut of Inorganic and Analytical Chemistry
> > Johannes Gutenberg - University
> > 55099 Mainz
> > _
own what the question is."
>
>
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
>
> Von: wien-boun...@zeus.theochem.tuwien.ac.at
> [wien
t
[wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von "Peter
Blaha [pbl...@theochem.tuwien.ac.at]
Gesendet: Mittwoch, 23. April 2014 08:03
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] "X-FORCE for atom 1 is not zero as required by symmetry"
You did not use the "
heochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von
"foyevts...@th.physik.uni-frankfurt.de
[foyevts...@th.physik.uni-frankfurt.de]
Gesendet: Mittwoch, 23. April 2014 01:43
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] "X-FORCE for atom 1 is not ze
You did not use the "default" initialization in wien2k, but probably a
"funny" mixture of "hand-made" inputs, which are probably not consistent.
i) sgroup would suggest a different cell with a large monoclinic angle.
However, it seems as it is possible to neglect this suggestion.
ii) symmetry
Many things:
1. It appears that you did not adopt Wien2k's recommendation about
reducing to the primitive cell -- why not?
2. Your RMT's look strange. You probably need to reduce the O a bit
and increase the Bi.
3. Did you use the default case.in2? In a quick check this seems to
have forces for th
Hi,
I want to calculate forces and eventually optimize internal parameters for
SrBiO3 with a unit cell of the 4_P21/n space group. Below I copy the
struct file:
str
P6 4_P21/n
RELA
11.160207 11.599001 16.096181 90.00 90.00 90.00
ATOM -1: X=0.
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