Hi Khan,
Did you apply x patchsymm ?
All the best,
Luis
2014-04-15 6:21 GMT-03:00 kalsoom Khan <[email protected]>:
> 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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