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<TITLE>[Wien] Bandstructure calculation of Bi</TITLE>
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<DIV><SPAN class=743354915-03062004><FONT face=Arial color=#0000ff
size=2>Hi,</FONT></SPAN></DIV>
<DIV><SPAN class=743354915-03062004><FONT face=Arial color=#0000ff
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=743354915-03062004><FONT face=Arial color=#0000ff size=2>So, in
order to get a spin-orbit band structure using the command line, at least
the following procedure works (but probably not optimal)
:</FONT></SPAN></DIV>
<DIV><SPAN class=743354915-03062004><FONT face=Arial color=#0000ff
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=743354915-03062004><FONT face=Arial color=#0000ff
size=2>run_lapw -so</FONT></SPAN></DIV>
<DIV><SPAN class=743354915-03062004><FONT face=Arial color=#0000ff size=2>((
generate the bands in <case>.in1[c], and change INPUT
file from 4 to 5, or use -band ))</FONT></SPAN></DIV>
<DIV><SPAN class=743354915-03062004><FONT face=Arial color=#0000ff size=2>x
lapw1 [-c] -so [-band]</FONT></SPAN></DIV>
<DIV><SPAN class=743354915-03062004><FONT face=Arial color=#0000ff size=2>x
lapwso
-so
(I'm not totally sure about the necessity to put -so here, but it generates
properly the <case>.energyso file you want)</FONT></SPAN></DIV>
<DIV><SPAN class=743354915-03062004><FONT face=Arial color=#0000ff size=2>x
spaghetti -so (don't
forget the -so flag here, because it will read the <case>.energy file that
also </FONT></SPAN><SPAN class=743354915-03062004><FONT face=Arial color=#0000ff
size=2>exists (because of the second step; x lapw1) and </FONT></SPAN></DIV>
<DIV><SPAN class=743354915-03062004><FONT face=Arial color=#0000ff
size=2>
you will not get the SO bands from the <case>.energyso file you want
to read ).</FONT></SPAN></DIV>
<DIV><SPAN class=743354915-03062004><FONT face=Arial color=#0000ff
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=743354915-03062004><FONT face=Arial color=#0000ff size=2>Good
luck,</FONT></SPAN></DIV>
<DIV><SPAN class=743354915-03062004><FONT face=Arial color=#0000ff
size=2>Ciao!</FONT></SPAN></DIV>
<DIV><SPAN class=743354915-03062004><FONT face=Arial color=#0000ff
size=2>P</FONT></SPAN><SPAN class=743354915-03062004><FONT face=Arial
color=#0000ff size=2>ierre</FONT> </SPAN></DIV>
<DIV><FONT face=Tahoma size=2>-----Original Message-----<BR><B>From:</B>
Jorissen Kevin [mailto:wien-admin@zeus.theochem.tuwien.ac.at]<B>On Behalf Of
</B>Jorissen Kevin<BR><B>Sent:</B> Thursday, June 03, 2004 7:01 AM<BR><B>To:</B>
wien@zeus.theochem.tuwien.ac.at<BR><B>Subject:</B> RE: [Wien] Bandstructure
calculation of Bi<BR><BR></FONT></DIV>
<BLOCKQUOTE dir=ltr style="MARGIN-RIGHT: 0px">
<DIV>A possible stupid mistake :</DIV>
<DIV>w2web doesn't know that you've been using -so. It remembers things
like parallel and spin polarization, but *not* spin orbit coupling.</DIV>
<DIV>So if you just click the buttons in w2web to make the spaghetti, you're
probably still using vector-files instead of vectorso-files.</DIV>
<DIV>Solution : go to the commandline, and use the -so switch.</DIV>
<DIV> </DIV>
<DIV>Kevin.</DIV>
<DIV> </DIV>
<DIV> </DIV>
<BLOCKQUOTE dir=ltr style="MARGIN-RIGHT: 0px">
<DIV><FONT size=2>-----Oorspronkelijk bericht----- <BR><B>Van:</B> Jakob B.
Wagner [mailto:wagner_j@fhi-berlin.mpg.de] <BR><B>Verzonden:</B> wo 6/2/2004
2:06 <BR><B>Aan:</B> wien@zeus.theochem.tuwien.ac.at <BR><B>CC:</B>
<BR><B>Onderwerp:</B> [Wien] Bandstructure calculation of
Bi<BR><BR></FONT></DIV>
<P><FONT size=2>Hi all<BR><BR>I'm working on bandstructure calculation on
semimetallic Bi with the A7<BR>structure.<BR>According to X. Gonze (PRB v41,
p11827 (1990)) is the spin-orbit coupling in<BR>Bi significant and
band-splitting is observed around the Gamma-point.<BR>I have tried to add a
relativitic local orbital and running the scf-cycle<BR>including the
spin-orbit interaction, but without any observable changes in<BR>the
bandstructure compared to the one cacluated without
spin-orbit<BR>interaction.<BR><BR>Does anyone have any experience with
calculations on bismuth or knowledge of<BR>a step by step tutorial dealing
with spin-orbit coupling calculations in<BR>Wien2k to rule out some of the
(stupid) mistakes I'm fighting
with?<BR><BR>Jakob<BR><BR>------------------------------------------<BR><BR>Jakob
B. Wagner, Ph.D.<BR>FHI-MPG
Berlin<BR><BR>----------------------key:1-0.0735-11600-23.05:fhi--------------------<BR><BR>_______________________________________________<BR>Wien
mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR><A
href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</A><BR><BR></FONT></P></BLOCKQUOTE></BLOCKQUOTE></BODY></HTML>