[Wien] Problem in making antiferromagnetic structure

[Santu Baidya]

Dear Michael Sluydts,

yes I have tried it several times and during "init_lapw" I am getting the
error:

 WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file

  NN created a new Ba5Co5.struct_nn file
NN created a new CASE.STRUCT_NN FILE
0.143u 0.008s 0:01.08 12.9%    0+0k 0+864io 0pf+0w
-----> check in  Ba5Co5.outputnn  for overlapping spheres,
       coordination and nearest neighbor distances
-----> DO YOU WANT TO USE THE NEW Ba5Co5.struct_nn file (y/n)
n
-----> continue with sgroup or edit the Ba5Co5.struct file (c/e)
c
>   sgroup    (14:09:41) 0.001u 0.000s 0:00.00 0.0%    0+0k 0+16io 0pf+0w
  Names of point group: -6m2  -6m2    D3h
  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    3m1    C3v
  Names of point group: -3m1  -3 2/m 1    D3d
  Names of point group: -6m2  -6m2    D3h
  Names of point group: m      m      Cs
  Names of point group: -6m2  -6m2    D3h
  Names of point group: m      m      Cs
warning: !!! Struct file is not consistent with space group found.
Number and name of space group: 194 (P 63/m m c)
warning: !!! Number of inequivalent atoms has changed.
         !!! Old value= 17     New value= 10
warning: !!! Struct file is not consistent with space group found.
-----> check in  Ba5Co5.outputsgroup  for proper symmetry, compare
       with your struct file and later with  Ba5Co5.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
Ba5Co5.struct_sgroup ? (c/e)
c
>   symmetry    (14:09:45) 0.009u 0.002s 0:00.01 0.0%    0+0k 0+136io 0pf+0w
 ---------- ERROR ------------------
 ERROR: (multiplicity of atom           3 )*(number of
pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           2  ISYM:           3  NSYM          12
 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:           2  ISYM:           3  NSYM          12
 ERROR: Check your struct file with    x sgroup
 ---------- ERROR ------------------
 ---------- ERROR ------------------
 ERROR: (multiplicity of atom           8 )*(number of
pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           2  ISYM:           3  NSYM          12
 ERROR: Check your struct file with    x sgroup
 ---------- ERROR ------------------
 ---------- ERROR ------------------
 ERROR: (multiplicity of atom           9 )*(number of
pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           2  ISYM:           3  NSYM          12
 ERROR: Check your struct file with    x sgroup
 ---------- ERROR ------------------
 ---------- ERROR ------------------
 ERROR: (multiplicity of atom          15 )*(number of
pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           2  ISYM:           3  NSYM          12
 ERROR: Check your struct file with    x sgroup
 ---------- ERROR ------------------
-----> check in  Ba5Co5.outputs  the symmetry operations,
       the point symmetries and compare with results from sgroup
-----> continue with lstart or edit the Ba5Co5.struct_st file (c/e/x)
c
STOP: YOU MUST FIX your struct file

That is the problem I face every times.

Is there any way out of it.

Thanks.



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