Thank You very much for help!<div><span class="Apple-style-span" style="font-family: arial, sans-serif; font-size: 13px; background-color: rgb(255, 255, 255); ">As you told, after initso equivalent atoms get split into non-equivalent ones, thus the<br>
number of atoms changes from 3 to 5. For SO-calculations was used new struct file. I saw it, but didn't pay attention.</span></div><div><font class="Apple-style-span" face="arial, sans-serif">After Your letter, I tryed to do calculations with 5 atoms from the begining (all calculations, SCF without SO and with SO). So, there is not any problem now.</font></div>
<div><font class="Apple-style-span" face="arial, sans-serif"><br></font></div><div><font class="Apple-style-span" face="arial, sans-serif">Thanks for help!<br></font><br><div class="gmail_quote">2011/10/6 Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">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;">I'm not sure, what the problem is.<br>
<br>
Yes, in spin-polarized calculations SO can lower the symmetry. This can<br>
depend on the direction of magnetization.<br>
The program symmetso should dedect these symmetry reductions and create new case.struct<br>
files as well as new input files (in1,2c,c).<br>
It can even happen, that equivalent atoms get split into non-equivalent ones, thus the<br>
number of atoms (lines in case.in2c) may also change.<br>
<br>
Of course, the modifications in case.struct and the input files must fit together.<br>
You cannot use a "non-SO" struct file with "SO"-input files.<br>
<br>
PS: symmetso is much less tested than symmetry, thus there could always be a bug ....<br>
Check carefully the output of symmetso.<br>
<br>
Am 05.10.2011 16:15, schrieb Irina Shikhman:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div></div><div class="h5">
Ok, I'll try to specify.<br>
<br>
1) I'm using the current version of Wien2k/W2WEB (WIEN2k_11.1)<br>
2) I did Initialize calculation from structure without SO<br>
3) Then I did regular SCF-calculations (for spin-polarized case)<br>
4) after that I saved the result<br>
5) than I did initialize SO (using initso-lapw)<br>
6) and finally I did SCF-cycle with SO<br>
<br>
I have read this sequence of actions in Userguide...<br>
I checked the changes in case.in2c. They are different after symmetso and preparation of the input files, after x kgen it similar to case.in2c after symmetso.<br>
In calculations with SO 100 I see the same thing. And after symmetso files case.in2c with SO 100 and SO 110 are the same. After preparation of the input files thet are<br>
different.<br>
<br>
I don't know, what's going wrong...<br>
Could you help me with this problem, please?<br>
<br>
After symmetso file case.in2c looks like (for 110 and 100):<br>
<br>
TOT (TOT,FOR,QTL,EFG,FERMI)<br>
-12.0 132.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0<br>
TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)<br>
0 0 4 0 4 4 6 0 6 4 -3 2<br>
0 0 2 0 4 0 4 3 6 0 6 3 6 6<br>
0 0 1 0 2 0 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6<br>
12.00 GMAX<br>
NOFILE FILE/NOFILE write recprlist<br>
<br>
After preparation of the input files it looks like this (for 110):<br>
<br>
TOT (TOT,FOR,QTL,EFG,FERMI)<br>
-12.0 132.0 0.50 0.05 EMIN, NE, ESEPERMIN, ES<br>
TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)<br>
0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6<br>
0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6<br>
0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6<br>
0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6<br>
0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6<br>
12.00 GMAX<br>
NOFILE FILE/NOFILE write recprlist<br>
<br>
After preparation of the input files it looks like this (for 100):<br>
<br>
QTL (TOT,FOR,QTL,EFG,FERMI)<br>
-12.0 132.0 0.50 0.05 EMIN, NE, ESEPERMIN, ES<br>
TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)<br>
0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4<br>
0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6<br>
0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4 4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6 6<br>
12.00 GMAX<br>
NOFILE FILE/NOFILE write recprlist<br>
<br>
<br>
<br>
<br>
<br>
<br></div></div>
2 ฯหิัยาั 2011 ว. 17:15 ะฯฬฺุฯืมิลฬุ Gerhard Fecher <<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a> <mailto:<a href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a>>> ฮมะษำมฬ:<div class="im">
<br>
<br>
you don't tell much details about your calculation,therefore its hard to guess.<br>
<br>
1) What version of Wien2k/W2WEB are you using, there was a problem with the SO initialisation in older Versions<br>
(check my question earlier and Peters reply in the mailing list)<br>
<br>
2) Did you do the initialisation from the structure without SO or did you use the 001 structure ?<br>
Check the changes in case.in2c (and similar) after symmetso and preparation of the input files<br>
and another time after x kgen for both cases (001 and 110)<br>
they should have different LM lists,<br>
maybe you see what may go wrong in your in2c file<br>
<br>
Ciao<br>
Gerhard<br>
<br>
==============================<u></u>======<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
______________________________<u></u>__________<br></div>
Von: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.<u></u>tuwien.ac.at</a> <mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.<u></u>theochem.tuwien.ac.at</a>> [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.<u></u>tuwien.ac.at</a><br>
<mailto:<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.<u></u>theochem.tuwien.ac.at</a>>]&quot; im Auftrag von &quot;้าษฮม ๛ษศอมฮ [<a href="mailto:shikhman.irina@gmail.com" target="_blank">shikhman.irina@gmail.com</a> <mailto:<a href="mailto:shikhman.irina@gmail.com" target="_blank">shikhman.irina@gmail.<u></u>com</a>>]<div>
<div></div><div class="h5"><br>
Gesendet: Freitag, 30. September 2011 17:10<br>
Bis: A Mailing list for WIEN2k users<br>
Betreff: [Wien] Problem with SO calculations<br>
<br>
Dear all Wien2k users,<br>
<br>
I have a problem with calculations SCF with SO for Fe3O4 (cubic structure). I have calculated it for direction of magnetization (1 0 0) without any problems. But for<br>
direction of magnetization (1 1 0) again and again I'm getting error like this:<br>
<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW1 END<br>
LAPWSO END<br>
forrtl: severe (64): input conversion error, unit 5, file /home/../../../../XY_3.in2c<br>
Image PC Routine Line Source<br>
lapw2c 000000000053C2CA Unknown Unknown Unknown<br>
lapw2c 000000000053AE45 Unknown Unknown Unknown<br>
lapw2c 00000000004DF5F6 Unknown Unknown Unknown<br>
lapw2c 000000000049C3B6 Unknown Unknown Unknown<br>
lapw2c 000000000049BB29 Unknown Unknown Unknown<br>
lapw2c 00000000004C2033 Unknown Unknown Unknown<br>
lapw2c 00000000004BFC2A Unknown Unknown Unknown<br>
lapw2c 0000000000471EB6 MAIN__ 235 lapw2_tmp_.F<br>
lapw2c 0000000000403CEC Unknown Unknown Unknown<br>
libc.so.6 0000003313E1D994 Unknown Unknown Unknown<br>
lapw2c 0000000000403BF9 Unknown Unknown Unknown<br>
<br>
> stop error<br>
<br>
At first, I have done SCF-cycle without SO. Than I've used initso_lapw. And after that I've tryed to run SCF-cycle with SO. But again and again I have got this error.<br>
It would be great, if someone could help me.<br>
<br>
case.in1, case.in2c, case.inso files are in attachements. I can send other files if necessary.<br>
<br>
Thanks in advance.<br>
<br>
--<br>
Best regards,<br>
<br>
Irina Shikhman<br>
<br>
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<br>
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<br>
<br>
<br>
<br>
Best regards,<br>
<br>
Irina Shikhman<br>
<br>
<br>
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</div></blockquote><font color="#888888">
<br>
-- <br>
------------------------------<u></u>-----------<br>
Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
Getreidemarkt 9, A-1060 Vienna, Austria<br>
Tel: +43-1-5880115671<br>
Fax: +43-1-5880115698<br>
email: <a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
------------------------------<u></u>-----------</font><div><div></div><div class="h5"><br>
______________________________<u></u>_________________<br>
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br>Best regards,<br>
</div><div>Irina Shikhman</div>