<DIV>Hi Micheal and all Wien users,</DIV> <DIV>Many many thanks for constant helping.</DIV> <DIV>At last my problem may be resolved.According to your advice,putting 30 positions for each indivisual atom,scf is runing smothly for normal cell.</DIV> <DIV>One more question again.The number of symmetry in structure file is 1(expected 36 for hexagonal).So the calculation is correct or not?</DIV> <DIV>In addition,for (2 2 2) supercell with vacuum slab 4 bohr, the calculation is ended in dstart (dstart error-insufficient virtual memory problem).Then I have tried with (2 2 1) supercell with vacuum slab 4 bohr, dstart is now runing. No such error message or warning.In 1st case no of atom in supercell is 280 whereas in 2nd i.e. 120 .Is there any limitation of maximum number of atoms in Wien?</DIV> <DIV>Suggest me.</DIV> <DIV>Regards.</DIV> <DIV>swati<BR><BR><B><I>Michael Fischer <dommiguel@gmx.de></I></B> wrote:</DIV> <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px;
MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Hello,<BR><BR>I think I can identify the problem, without knowing how to solve it (in <BR>an efficient way): The bottom of the struct-file must contain all <BR>symmetry operations of the hexagonal setting of space group 167, i.e. <BR>the 12 ones of the rhombohedral setting times 3 (translations in <BR>hexagonal cell) -> 36 symmetry operations.<BR>As we constructed your struct-file by modifications of the one for the <BR>rhombohedral setting, it contains only 12 symmetry operations. This is <BR>where the error in the outputs-file comes from, where you read <BR>something like this:<BR><BR>The (multiplicity of this atom)*(number of pointgroup-operations) is <BR>NOT<BR>= (number of spacegroup-operations)<BR>MULT: 18 ISYM: 2 NSYM 12 <--- if <BR>NSYM was 36, everything would be fine<BR>Check your struct file with sgroup -wien case.struct<BR><BR>I suspect the ROTDEF-error is connected to this, too.<BR><BR>As I said, I do not
have a clue how to fix this efficiently. It could <BR>be possible to add the necessary symmetry operations at the bottom of <BR>the file by hand, but I think/hope that more experienced users will <BR>have a better solution.<BR>Alternatively, you could specify all 30 atoms on formally inequivalent <BR>positions, each with MULT = 1.<BR><BR>Regards<BR>Michael<BR><BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE><BR>