Dear Stefaan Cottenier, <br> According to your suggestion after making supercell I replaced one of the inequivalent positions atom 'Co' by 'Co1',then it is showing an error<br><br>
forrtl: severe (64): input conversion error, unit 20, file /home/tanusri5/santu/11_april/Try/Trial/SAVE/CoF2/CoF2.struct<br><br>And also it is showing the error<br><br>error: command /home/tanusri5/WIEN/nn nn.def failed<br>
atom Z RMT-max RMT <br>Use of uninitialized value in sprintf at /home/tanusri5/WIEN/setrmt_lapw line 115, <STRUC> line 8.<br><br>I have two inequivalent Co atoms. Then I make other ineqivalent Co as 'Co2' but it is still shwoing the same error. So Could you please tell me if I have done wrong and suggest someting. Thanks. <br>
Santu Baidya<br> SNBNCBS, kolkata<br>
West Bengal, India<br><br> <br><div class="gmail_quote">On Thu, Aug 18, 2011 at 1:38 PM, Stefaan Cottenier <span dir="ltr"><<a href="mailto:Stefaan.Cottenier@ugent.be">Stefaan.Cottenier@ugent.be</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><br>
If you do not break the symmetry (by displacing an atom, by introducing an impurity, by adding vacuum,...) then wien2k will correctly detect that the same situation can be described by a smaller cell (and less computational effort). There is no information gain in merely increasing the unit cell.<br>
<br>
If you insist doing this, you can label one or more of your atoms after the supercell has been generated (e.g. after x supercell, replace for one of the inequivalent positions the atom 'Si' by 'Si1'). If sgroup now preserves the number of atoms, you're done. It it still reduces the cell by some fraction, then label a second atom ('Si2').<br>
<br>
Stefaan<div><div></div><div class="h5"><br>
<br>
<br>
<br>
<br>
On 18/08/2011 9:33, santu baidya wrote:<br>
</div></div><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div><div></div><div class="h5">
Respected Peter Blaha sir and Wien2k users,<br>
I want to calculate a supercell and using it I<br>
want to do a spin polarised calculation. Using "Supercell" command<br>
I made a 2*1*1 supercell. I donot need to have a vacuum or<br>
impurity inside the cell so I have not introduced them. I then plotted<br>
the cell in in VESTA and I got the cell that I wanted. Using the new<br>
generated cell I ran the command 'instgen_lapw' and it generated<br>
the case.inst file. Then I ran the 'init_lapw' command to initialise .<br>
But I was getting the warning that the multiplicity of the atom is<br>
changed:<br>
WARNING: Mult not equal. PLEASE<br>
CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE<br>
CHECK outputnn-file<br>
<br>
Then It is showing that the Bravais lattice has been changed. That<br>
means it is not taking the symmetry of the supercell and it is going<br>
back to the symmetry of the original cell(before making supercell).<br>
Could you please tell me what should I do to resolve this problem.Thamks.<br>
Santu Baidya<br>
SNBNCBS, kolkata<br>
West bengal, India<br>
<br>
<br></div></div>
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