Dear Prof. Peter Blaha,<br><br>Thank you for your suggestion.<br><br>So if I use the space group P1 for all the cases, it will be ok just for more cpu time.<br><br><div class="gmail_quote">On Tue, Oct 12, 2010 at 2:46 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</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;">If you change the k-mesh, you need to recalculate also lapw1.<br>
<br>
However, the proper approach is to find a symmetry (usually the "lower" one), which accommodates<br>
both directions of the magnetization (usually you can run also the "higher" symmetry case with the<br>
low symmetry). Run already the non-SO calculation in this symmetry and then use only<br>
lapwso/lapw2 with the two directions in case.inso.<br>
<br>
<br>
<br>
Am 12.10.2010 05:24, schrieb Bin Shao:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div><div></div><div class="h5">
Dear all,<br>
<br>
I intend to calculate the MAE of hcp Co with force theorem. After the nosoc scf calculation, I add the soc non-selfconsistently with the directions of M || c and M || a,<br>
respectively. I use the initso_lapw to prepare the input files which creats new structs and new klists for spin-polarized case. Then I run the program by commands<br>
<br>
x lapwso -up -p<br>
x lapw2 -c -up -p<br>
x lapw2 -c -dn -p<br>
<br>
But here comes some errors in lapw2,<br>
<br>
"dnlapw2.error"<br>
----------------------------------------------------------------------------------------<br>
'FERMI' - number of k-points inconsistent when reading kgen<br>
'FERMI' - check IN1 and KGEN files!<br>
** testerror: Error in Parallel LAPW2<br>
----------------------------------------------------------------------------------------<br>
<br>
Before Co hcp, I calculated the case of Fe monolayer with the same approach, but no errors. How to deal with the problem or do I need to provide some more input files?<br>
<br>
Any suggestion will be appriciated, thank you in advance!<br>
<br>
Best regards,<br>
<br>
--<br>
Bin Shao, Ph.D. Candidate<br>
College of Information Technical Science, Nankai University<br>
94 Weijin Rd. Nankai Dist. Tianjin 300071, China<br></div></div>
Email: <a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a> <mailto:<a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a>><br>
<br>
<br>
<br>
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</blockquote>
<br>
-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br><font color="#888888">
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WWW: <a href="http://info.tuwien.ac.at/theochem/" target="_blank">http://info.tuwien.ac.at/theochem/</a><br>
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</font></blockquote></div><br><br clear="all"><br>-- <br>Bin Shao, Ph.D. Candidate<br>College of Information Technical Science, Nankai University<br>94 Weijin Rd. Nankai Dist. Tianjin 300071, China<br>Email: <a href="mailto:binshao1118@gmail.com" target="_blank">binshao1118@gmail.com</a><br>