Dear Prof. Peter Blaha,<br><br>Thank you for your reply!<br><br>I will first test it without parallelization.<br><br>Best regards,<br><br><div class="gmail_quote">On Thu, Nov 18, 2010 at 11:18 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;">Fermi surfaces with WIEN2k AND spin-orbit coupling are not supported by<br>
standard xcrysden.<br>
<br>
A quick test you could make is to<br>
a) test it first without parallelization:<br>
b) cp case.outputso case.output1<br>
can it now plot the FS ?<br>
<br>
If not, you need to download the source code and modify some scripts/programs to<br>
allow this.<br>
<br>
The relevant routines are probably Tcl/fs/wnFS.tcl and<br>
F/wn_readbands.f<br>
<br>
In the tcl script you can see that it will always use case.output1(up/dn),<br>
but not case.outputso (creation of the def file).<br>
<br>
Then it executes the fortran program readbands<br>
and I'm not sure if this can read the outputso file properly.<br>
You may need to adjust it.<br>
<br>
The error in wn_readbakgen is probaly a follow-up error (unless you do not have<br>
case.outputkgen).<br>
<br>
<br>
Am 18.11.2010 03:03, 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 intended to plot the fermi surface by using XCrySDen. First I searched the maillist and found some suggestions<br>
<br>
I save the data and start the following to prepare the data for Fermi<br>
surface plotting with XCrySDen (k points have been prepared without<br>
<br>
<br>
shift as<br>
required by XCrySDen) ---<br>
<br>
x lapw1 -p<br>
x lapwso -p<br>
x lapw2 -so -fermi -p<br>
<br>
so I ran the above command in cluster and put the files produced in parallel mode, such as case.klist and case.output*, into one sigle file and then transfer them to my PC. But<br>
when the XCrySDen read the data, there came a error saying<br>
<br>
ERROR: while excuting<br>
exec<br>
~/XCrySDen/bin/wn_readbakgen bakgen.def.<br>
<br>
So if I use the XCrySDen without calling the wien2k command, which kind of data did the program need to plot fermi surface?<br>
<br>
Thank you in advanced!<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>
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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>