<div dir="ltr"><div><div><div><div><div>Dear Prof. Blaha,<br></div> Thank you for the advice.<br></div> I do added the RLOs to Bi atom during the initso.<br></div> Thanks again!<br><br><br></div>
Best Regard,<br></div>Arrinas Wan<br></div><div class="gmail_extra"><br><br><div class="gmail_quote">2013/5/13 Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span><br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi,<br>
<br>
I tried your struct file and made: run -so<br>
<br>
and then x irrep -so<br>
<br>
What I noticed in your outputirrso file is, that NOT ALL EIGENVALUES are 2-FOLD DEGENERATE (as required by symmetry in a SO-calculation without spinpolarization).<br>
<br>
<br>
59 2 -0.309652 1.98+0.00i 0.99+0.00i 0.00+0.00i 1.98+0.00i 0.99+0.00i 0.00+0.00i ??<br>
<br>
This state has ndg=2, but the following 2 bands have only ndg=1, and are splitted by 6 uRy.<br>
<br>
61 1 0.156820 0.99+0.00i 0.49-0.85i STOP: X=( 0.48907 0.84971) Xold=( 0.48904-0.84971)<div class="im"><br>
2 3 2C3<br>
X not equal for all elements in the class<br>
0.00+0.00i STOP: X=( 0.00004-0.03762) Xold=( 0.00002 0.00006)<br></div>
4 5 3C2<div class="im"><br>
X not equal for all elements in the class<br></div>
STOP: X=(-0.00006 0.03756) Xold=( 0.00004-0.03762)<br>
5 6 3C2<div class="im"><br>
X not equal for all elements in the class<br></div>
-0.99+0.00i -0.49+0.85i STOP: X=(-0.48907-0.84971) Xold=(-0.48904 0.84971)<br>
8 9 2IC3<div class="im"><br>
X not equal for all elements in the class<br></div>
0.00+0.00i STOP: X=(-0.00004 0.03762) Xold=(-0.00002-0.00006)<br>
10 11 3IC2<div class="im"><br>
X not equal for all elements in the class<br></div>
STOP: X=( 0.00006-0.03756) Xold=(-0.00004 0.03762)<br>
11 12 3IC2<div class="im"><br>
X not equal for all elements in the class<br></div>
??<br>
62 1 0.156826 0.99+0.00i 0.49+0.85i STOP: X=( 0.48907-0.84971)<br>
<br>
-------------------------<br>
<br>
Such a splitting does not occur in my calculations !!!<br>
<br>
59 2 -0.309628 2.00+0.00i 1.00+0.00i 0.00+0.00i 2.00+0.00i 1.00+0.00i 0.00+0.00i =G4+<br>
61 2 0.156617 2.00+0.00i 0.98+0.00i 0.00+0.00i -2.00+0.00i -0.98+0.00i 0.00+0.00i ??<br>
<br>
<br>
Somehow you have managed to break some symmetry .....<br>
(wrong LM-list ? did you add relativistic-LOs ??)<div><div class="h5"><br>
<br>
On 05/09/2013 08:30 AM, Íò²© wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear Prof. Peter Blaha and wien2k users,<br>
I am working on Bi2Se3 (with case.struct in the attachment)<br>
and trying to produce a parity analysis on Gamma point using irrep.My<br>
Wien2k version is 12_1.<br>
After the PBE-GGA SCF, using XCrysDen I get a klist_band file<br>
only containing the Gamma point, I run:<br>
x lapw1 -band<br>
x irrep<br>
And get the case.outputir file,which is OK to me.<br>
However, when turn on the SOC, and run:<br>
x lapw1 -band<br>
x lapwso -band<br>
x irrep -so<br>
The output file outputirso gives some bands correctly but<br>
some like:<br>
2 3 2C3<br>
X not equal for all elements in the class<br>
0.00+0.00i STOP: X=( 0.00004-0.03762) Xold=( 0.00002 0.00006)<br>
I am not sure how to fix this problem.Any advice would be<br>
appreciated.<br>
PS: case.outputir and case.outputirso files are also attached.<br>
And I have drawn the band with SOC,which is consistent with<br>
previous calculations,so I guess it should be an 'irrep' problem.<br>
<br>
<br></div></div>
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<br>
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