[Wien] Need help

kalsoom Khan kkkhan.queen at yahoo.com
Tue Apr 15 11:21:46 CEST 2014


Dear all
I am making the supercell but when i doped an atom.. i get this problem

 ERROR: (multiplicity of atom          20 )*(number of pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           2  ISYM:           2  NSYM           2
 ERROR: Check your struct file with    x sgroup
 ---------- ERROR ------------------
 ---------- ERROR ------------------
 ERROR: (multiplicity of atom          21 )*(number of pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           2  ISYM:           2  NSYM           2
 ERROR: Check your struct file with    x sgroup
 ---------- ERROR ------------------
 ---------- ERROR ------------------
 ERROR: (multiplicity of atom          22 )*(number of pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           2  ISYM:           2  NSYM           2
 ERROR: Check your struct file with    x sgroup
 ---------- ERROR ------------------
 ---------- ERROR ------------------
 ERROR: (multiplicity of atom          23 )*(number of pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           2  ISYM:           2  NSYM           2
 ERROR: Check your struct file with    x sgroup
 ---------- ERROR ------------------
 ---------- ERROR ------------------
 ERROR: (multiplicity of atom          24 )*(number of pointgroup-operations)
 ERROR: is NOT = (number of spacegroup-operations)
 ERROR: MULT:           2  ISYM:           2  NSYM           2
 ERROR: Check your struct file with    x sgroup
 ---------- ERROR ------------------
-----> check in  Case.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 Case.struct_st file (c/e/x)
c
STOP: YOU MUST FIX your struct file
YOU SHOULD PROBABLY ACCEPT THE STRUCT-FILE FROM SGROUP ( Case.struct_sgroup )
AND/OR APPLY  x patchsymm; cp Case.struct_patchsymm Case.struct


Please help me.
With regards
KKHAN
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