It is not different. It is just the rhombohedral lattice in a way wien2k
wants to specify rhombohedral lattices.
Alternatively you can move some atoms a tiny little bit such it breaks
the symmetry. But then you run in P1 and the computational effort is 20
times bigger.
Am 29.07.2023 um 08:29 schrieb Pranjal Nandi:
Thanks Peter,
I would have accepted the structure by sgroup but it changes the
structure completely. It is vastly different from the original
structure (the one created by sgroup).
Kindly suggest what could be done.
With warm regards,
Pranjal
Get Outlook for Android <https://aka.ms/AAb9ysg>
------------------------------------------------------------------------
*From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of
Peter Blaha <peter.bl...@tuwien.ac.at>
*Sent:* Saturday, July 29, 2023 8:23:07 AM
*To:* wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at>
*Subject:* Re: [Wien] Unable to finish init_lapw. X patchsymm is also
not helping.
You have to accept the struct file generated by sgroup.
Am 28.07.2023 um 23:40 schrieb Pranjal Nandi:
Dear All,
Hope you are doing well.
I have been repeatedly trying to initialise the attached struct file.
However, irrespective of whatever I am trying (even applying x
patchsymm), at the end I am getting this error as shown below.
It would be very helpful if anybody could kindly guide me on the
proper steps to initialise such struct files so that the final
structure remains close to the original (My WIEN2k version is 21.1).
next is symmetry
> symmetry (23:31:36) SPACE GROUP DOES NOT CONTAIN INVERSION
0.001u 0.000s 0:00.00 0.0% 0+0k 0+40io 0pf+0w
---------- ERROR ------------------
ERROR: (multiplicity of atom 2 )*(number of
pointgroup-operations)
ERROR: is NOT = (number of spacegroup-operations)
ERROR: MULT: 3 ISYM: 1 NSYM 1
ERROR: Check your struct file with x sgroup
---------- ERROR ------------------
---------- ERROR ------------------
ERROR: (multiplicity of atom 4 )*(number of
pointgroup-operations)
ERROR: is NOT = (number of spacegroup-operations)
ERROR: MULT: 3 ISYM: 1 NSYM 1
ERROR: Check your struct file with x sgroup
---------- ERROR ------------------
---------- ERROR ------------------
ERROR: (multiplicity of atom 5 )*(number of
pointgroup-operations)
ERROR: is NOT = (number of spacegroup-operations)
ERROR: MULT: 3 ISYM: 1 NSYM 1
ERROR: Check your struct file with x sgroup
---------- ERROR ------------------
-----> check in hfo.outputs the symmetry operations,
the point symmetries and compare with results from sgroup
if you find errors (often from rounding errors of positions),
apply x patchsymm
-----> continue with lstart or edit the hfo.struct_st file (c/e/x)
Looking forward to your kind guidance.
Thank you in advance.
With warm regards,
Pranjal
_____________________________________________________
Pranjal Nandi
PhD Student (AGAUR-FI Fellow),
Department of Electronics and Biomedical Engineering,
University of Barcelona, Spain
_____________________________________________________
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Phone: +43-158801165300
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