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
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
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
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
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
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
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:
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
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