Dear Dear Stefaan Cottenier,<br> Thanks for your quick reply and yes it is true that what you have suggested that worked. But it is still not taking the generated supercell symmetry. It is showing the warning that the multiplicity is not equal. It is generating some other symmetry with bravais lattice and no. of ineqivalent atoms changed. Could you please tell me how can I solve the problem of not initializing the supercell generated case.struct for a spin-polarized calculation. Thanks.<br>
Santu Baidya<br> <br>
SNBNCBS, kolkata<br> West Bengal, India<br>
<br><div class="gmail_quote">On Fri, Aug 19, 2011 at 7:29 AM, 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="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
<br>
In case you edit directly case.struct: remove one empty space before adding the 1. This file is position sensitive.<br>
<br>
In case you use w2web: the '1' should be inserted in the label field, not in the chemical name field (the element 'Co1' does indeed not exist).<br>
<br>
Stefaan<div class="im"><br>
<br>
<br>
<br>
On 19/08/2011 13:25, santu baidya wrote:<br>
</div><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div class="im">
Dear Stefaan Cottenier,<br>
According to your suggestion after making<br>
supercell I replaced one of the inequivalent positions atom 'Co' by<br>
'Co1',then it is showing an error<br>
<br>
forrtl: severe (64): input conversion error,<br>
unit 20, file /home/tanusri5/santu/11_april/<u></u>Try/Trial/SAVE/CoF2/CoF2.<u></u>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_<u></u>lapw<br>
line 115, <STRUC> line 8.<br>
<br>
I have two inequivalent Co atoms. Then I make other ineqivalent Co as<br>
'Co2' but it is still shwoing the same error. So Could you please tell<br>
me if I have done wrong and suggest someting. Thanks.<br>
Santu Baidya<br>
SNBNCBS, kolkata<br>
West Bengal, India<br>
<br>
<br>
On Thu, Aug 18, 2011 at 1:38 PM, Stefaan Cottenier<br></div><div><div></div><div class="h5">
<<a href="mailto:Stefaan.Cottenier@ugent.be" target="_blank">Stefaan.Cottenier@ugent.be</a> <mailto:<a href="mailto:Stefaan.Cottenier@ugent.be" target="_blank">Stefaan.Cottenier@<u></u>ugent.be</a>>> wrote:<br>
<br>
<br>
If you do not break the symmetry (by displacing an atom, by<br>
introducing an impurity, by adding vacuum,...) then wien2k will<br>
correctly detect that the same situation can be described by a<br>
smaller cell (and less computational effort). There is no<br>
information gain in merely increasing the unit cell.<br>
<br>
If you insist doing this, you can label one or more of your atoms<br>
after the supercell has been generated (e.g. after x supercell,<br>
replace for one of the inequivalent positions the atom 'Si' by<br>
'Si1'). If sgroup now preserves the number of atoms, you're done. It<br>
it still reduces the cell by some fraction, then label a second atom<br>
('Si2').<br>
<br>
Stefaan<br>
<br>
<br>
<br>
<br>
<br>
On 18/08/2011 9:33, santu baidya wrote:<br>
<br>
Respected Peter Blaha sir and Wien2k users,<br>
I want to calculate a supercell and using<br>
it I<br>
want to do a spin polarised calculation. Using "Supercell"<br>
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<br>
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<br>
generated<br>
the case.inst file. Then I ran the 'init_lapw' command to<br>
initialise .<br>
But I was getting the warning that the multiplicity of the<br>
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<br>
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<br>
problem.Thamks.<br>
<br>
<br>
Santu Baidya<br>
<br>
<br>
SNBNCBS, kolkata<br>
<br>
<br>
West bengal, India<br>
<br>
<br>
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