[Wien] wien2k error during initialization

[delamora]

This seems to be a simple error, overlapping spheres, you have RMT=2.5

________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Aamir Shafique <aamrshafique at gmail.com>
Enviado: miércoles, 31 de julio de 2019 08:41 a. m.
Para: wien at zeus.theochem.tuwien.ac.at <wien at zeus.theochem.tuwien.ac.at>
Asunto: [Wien] wien2k error during initialization

Dear wien2k users,
Hope you are doing well. I am trying to initialize the uniaxial strained structure but I got the following error:
NN ENDS
0.130u 0.003s 0:01.09 11.9% 0+0k 0+144io 0pf+0w
-----> check in  01.outputnn  for overlapping spheres,
       coordination and nearest neighbor distances
-----> continue with sgroup or edit the 01.struct file (c/e)
c
 next is sgroup
>   sgroup (16:28:03) 0.001u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
  Names of point group: 3m1    3m1    C3v
  Names of point group: 3m1    3m1    C3v
  Names of point group: 3m1    3m1    C3v
  Names of point group: -3m1  -3 2/m 1    D3d
NOTE: atom positions and space group operations
Number and name of space group: 166 (R -3 m)
warning: !!! Bravais lattice has changed.
-----> check in  01.outputsgroup  for proper symmetry, compare
       with your struct file and later with  01.outputs
       sgroup has also produced a new struct file based on your old one.
       If you see warnings above, consider to use the newly generated
       struct file, which you can view (edit) now.
-----> continue with symmetry (old case.struct) or use/edit 01.struct_sgroup ? (c/e)
c
 next is symmery
>   symmetry (16:28:06)  SPACE GROUP CONTAINS INVERSION
0.000u 0.003s 0:00.00 0.0% 0+0k 0+40io 0pf+0w
 ---------- ERROR ------------------
 ERROR: (multiplicity of atom           1 )*(number of pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           2  ISYM:           6  NSYM           4
 ERROR: Check your struct file with    x sgroup
 ---------- ERROR ------------------
 ---------- ERROR ------------------
 ERROR: (multiplicity of atom           2 )*(number of pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           2  ISYM:           6  NSYM           4
 ERROR: Check your struct file with    x sgroup
 ---------- ERROR ------------------
 ---------- ERROR ------------------
 ERROR: (multiplicity of atom           3 )*(number of pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           2  ISYM:           6  NSYM           4
 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:           1  ISYM:          12  NSYM           4
 ERROR: Check your struct file with    x sgroup
 ---------- ERROR ------------------
-----> check in  01.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 01.struct_st file (c/e/x)
Can you give some suggestion?
I have the struct file to this email.


With Best Regards,



Aamir Shafique

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Physical Sciences and Engineering

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