[Wien] Unable to finish init_lapw. X patchsymm is also not helping.

[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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