Hi Sikander, Try to accept the case.struct suggested by sgroup and see what happens. Other option is to use "x patchsymm" and use the case.struct generated. You have a problem with the symmetry operations. Have you edited the case.struct keeping the previous symmetry operations ? All the best, Luis
2014-05-30 10:08 GMT-03:00 sikandar azam <sikandar...@yahoo.com>: > 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 > > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > >
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