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Dear WIEN2k users,<br>
<br>
I'm user of the newest version of WIEN2k, and I'd like to ask for
the help, to calculate<br>
the band structure of a noncentrosymmetric no spin-polarized
materials., e.g., <br>
Mo3Al2C, Li2Pt3B (Space group P4332), and LaPt3Si (Space group
P4mm).<br>
<br>
What I want to do is that, calculate the bandstructure with/without
spin-orbit interaction<br>
of these noncentrosymmetric, no spin-polarized materials. I usually
run SCF with default<br>
setting, and then `initso' and rerun SCF with spin-orbit. For
centrosymmetric materials, <br>
I haven't had any errors.<br>
<br>
I usually uses w2web, and use `x kgen', but in this case the
inversion symmetry is added.<br>
To avoid it, I run `initso' from the terminal to prepare case.ksym
and run `x kgen -so'. Then I could get the correct case.klist, but
it ended with the error at the `x dstart' <br>
attached below.<br>
---------------------------------<br>
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Commandline: <b>x dstart -c -c</b><br>
Program input is: <b>""</b>
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<pre>forrtl: severe (24): end-of-file during read, unit 81, file /home/WIEN2k/withSO.rsp
Image PC Routine Line Source
dstart 00000000004BAF6A Unknown Unknown Unknown
dstart 00000000004B9AE5 Unknown Unknown Unknown
dstart 0000000000467B96 Unknown Unknown Unknown
dstart 00000000004326C6 Unknown Unknown Unknown
dstart 0000000000431E39 Unknown Unknown Unknown
dstart 0000000000446653 Unknown Unknown Unknown
dstart 000000000040F4F7 init_ 96 init.f
dstart 000000000040E39D MAIN__ 9 dstart.f
dstart 00000000004035DC Unknown Unknown Unknown
libc.so.6 00002BA13ABA1EFF Unknown Unknown Unknown
dstart 00000000004034D9 Unknown Unknown Unknown
0.000u 0.000s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
error: command /home/wien2k_v11/dstart dstart.def failed
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----------------------------------<br>
<br>
<br>
<br>
I could not find the solution in ML, and according to UG, the
program`symmetso' is for <br>
the spin-polarized case, and I found another sentence, referring
about the inversion<br>
symmetry on page 148 (OPTIC) as follows:<br>
--------------------------<br>
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<p><span style="font-size: 10.000000pt; font-family:
'URWPalladioL'">In cases of non-spinpolarized spin-orbit
calculations WITHOUT inversion symmetry one must do
some tricks and “mimick” a spinpolarized calculation:
</span></p>
<p><span style="font-size: 10.000000pt; font-family: 'MSAM10'">�
</span><span style="font-size: 10.000000pt; font-family:
'URWPalladioL'">cp case.vsp case.vspup<br>
</span><span style="font-size: 10.000000pt; font-family:
'MSAM10'">� </span><span style="font-size: 10.000000pt;
font-family: 'URWPalladioL'">cp case.vsp case.vspdn<br>
</span><span style="font-size: 10.000000pt; font-family:
'MSAM10'">� </span><span style="font-size: 10.000000pt;
font-family: 'URWPalladioL'">cp case.vectorso
case.vectorsoup
</span><span style="font-size: 10.000000pt; font-family:
'MSAM10'">� </span><span style="font-size: 10.000000pt;
font-family: 'URWPalladioL'">x lapw2 -fermi -so -c<br>
</span><span style="font-size: 10.000000pt; font-family:
'MSAM10'">� </span><span style="font-size: 10.000000pt;
font-family: 'URWPalladioL'">cp case.weight case.weightup<br>
</span><span style="font-size: 10.000000pt; font-family:
'MSAM10'">� </span><span style="font-size: 10.000000pt;
font-family: 'URWPalladioL'">cp case.weight case.weightdn<br>
</span><span style="font-size: 10.000000pt; font-family:
'MSAM10'">� </span><span style="font-size: 10.000000pt;
font-family: 'URWPalladioL'">x optic -so -up<br>
</span><span style="font-size: 10.000000pt; font-family:
'MSAM10'">� </span><span style="font-size: 10.000000pt;
font-family: 'URWPalladioL'">x joint -up
</span></p>
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---------------------------<br>
<br>
Do I need some `special' technique to execute the calculation? Or if
someone knows the<br>
procedure of the calculation I want to do, could you please tell me?<br>
<br>
Thanks in advance and best regards,<br>
Gaku Eguchi<br>
<br>
<pre class="moz-signature" cols="72">--
------------------------------------------------------------------------
Gaku Eguchi
Department of Physics, Graduate School of Science, Kyoto University
Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan
Laboratory TEL : +81-75-753-3744
E-mail : <a class="moz-txt-link-abbreviated" href="mailto:geguchi@scphys.kyoto-u.ac.jp">geguchi@scphys.kyoto-u.ac.jp</a>
<a class="moz-txt-link-freetext" href="http://www.ss.scphys.kyoto-u.ac.jp/index.html.en">http://www.ss.scphys.kyoto-u.ac.jp/index.html.en</a>
------------------------------------------------------------------------</pre>
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