Dear All
I am doing the initialization but getting this problem,
check in dddd.outputsgroup for proper symmetry, compare
with your struct file and later with dddd.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 dddd.struct_sgroup
? (c/e)
c
> symmetry (15:05:32) 0.000u 0.008s 0:00.02 0.0% 0+0k 256+64io 1pf+0w
---------- ERROR ------------------
ERROR: (multiplicity of atom 1 )*(number of pointgroup-operations)
ERROR: is NOT = (number of spacegroup-operations)
ERROR: MULT: 4 ISYM: 2 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: 4 ISYM: 2 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: 4 ISYM: 2 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: 4 ISYM: 2 NSYM 4
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: 4 ISYM: 2 NSYM 4
ERROR: Check your struct file with x sgroup
---------- ERROR ------------------
---------- ERROR ------------------
ERROR: (multiplicity of atom 6 )*(number of pointgroup-operations)
ERROR: is NOT = (number of spacegroup-operations)
ERROR: MULT: 4 ISYM: 2 NSYM 4
ERROR: Check your struct file with x sgroup
---------- ERROR ------------------
---------- ERROR ------------------
ERROR: (multiplicity of atom 7 )*(number of pointgroup-operations)
ERROR: is NOT = (number of spacegroup-operations)
ERROR: MULT: 4 ISYM: 2 NSYM 4
ERROR: Check your struct file with x sgroup
---------- ERROR ------------------
Please help me.
with regards
sikander
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