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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