Dear Peter Blaha and wien2k users, <br> I need to know that is my problem related to bug or something else. I have to mention it here that I have another similar structure with same space group P21/n but only change in A site cation. But in that case I did not get such problem and it worked properly. Then why in this structure I am getting such problem. If you could tell me I could solve it anyway. Thanks.<br>
<br><div class="gmail_quote">On 25 May 2012 10:44, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Most likely, you need to upgrade to a more recent version, or follow all suggestions/bug-fixes<br>
of symmetso on the mailing list.<br>
<br>
Am 24.05.2012 19:10, schrieb Santu Baidya:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
Dear Wien2k users, I am using WIEN2k_07.3 (Release 13/8/2007) for doing GGA+SO calculation on a double perovskite compound A2BB'O6 with P21/n (14 No.) spacegroup. I first<br>
did a simple GGA calculation and found correct moment and DOSes. Then starting with the GGA calculation I started doing initialization for SO calculation with<br>
"initso_lapw". I chose (0 0 1) magnetization direction as I need and then increased "emax " in case.in1 file and then comes the option:<br>
<br>
Do you have a spinpolarized case (and want to run symmetso) ?(y/N)<br>
<br>
and I gave y (yes). And then a file opens where I found:<br>
{<br>
LATSYM done<br>
347 SCSO s-o calc. M|| 0.00 0.00 1.00<br>
348 Sr : 16 Atome, Index 1 bis 16<br>
349 Cr : 8 Atome, Index 17 bis 24<br>
350 Sb : 8 Atome, Index 25 bis 32<br>
351 O : 16 Atome, Index 33 bis 48<br>
352 O : 16 Atome, Index 49 bis 64<br>
353 O : 16 Atome, Index 65 bis 80<br>
354 RSTRUCT done<br>
355 number of atoms: 80<br>
356<br>
357 ATOM: -1<br>
358 check whether the operations form a group<br>
359 SYMMETRY OPERATIONS FORM A GROUP ,GROUP MULTIPLICATION TABLE:<br>
360 i<br>
361 j<br>
362 no pointgroup found, isym = 0<br>
363 lm:<br>
364 ==============================<u></u>================<br>
365<br>
366 ATOM: -2<br>
367 Cr G 1 oper. # 2 -1 GM=<br>
368 check whether the operations form a group<br>
369 !! SYMM. OP. DO NOT FORM A GROUP !!<br>
370 i 1<br>
371 j<br>
372 1 0<br>
373 pointgroup is 1 (neg. iatnr!!)<br>
374 axes should be: any<br>
375 z-rotation vector: 0.0000 0.0000 1.0000<br>
376 y-rotation vector: 0.0000 0.0000 0.0000 0<br>
377 WARNING: LOCAL ROTATION MATRIX CHANGED<br>
378 LOCAL ROT MATRIX: NEW OLD<br>
379 1.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000<br>
380 0.0000000 1.0000000 0.0000000 0.0000000-1.0000000 0.0000000<br>
381 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000-1.0000000<br>
382 lm: 0 0 1 0 1 1 -1 1 2 0 2 1 -2 1 2 2 -2 2 3 0 3 1 -3 1 3 2 -3 2 3 3 -3 3 4 0 4 1 -4 1 4 2 -4 2 4 3 -4 3 4 4 -4 4 5 0 5 1 -5 1 5 2 -5 2 5 3 -5 3<br>
5 4 -5 4 5 5 -5 5 6 0 6 1 -6 1 6 2 -6 2 6 3 -6 3 6 4 -6 4 6 5 -6 5 6 6 -6 6<br>
383 ==============================<u></u>================ }<br>
<br>
Then it was asking me : Do you want to use the new structure for SO calculations ? (y/N)<br>
I did y (yes) and I found:<br>
{<br>
We run KGEN to generate a new kmesh for the SO calculation:<br>
forrtl: severe (24): end-of-file during read, unit 20, file /home/santu/ACSO/TRY/test/<u></u>SCSO/SCSO.struct<br>
Image PC Routine Line Source<br>
kgen 000000000045A997 Unknown Unknown Unknown<br>
kgen 0000000000458D5E Unknown Unknown Unknown<br>
kgen 000000000044D798 Unknown Unknown Unknown<br>
kgen 000000000042F4B7 Unknown Unknown Unknown<br>
kgen 000000000042F120 Unknown Unknown Unknown<br>
kgen 00000000004193F3 Unknown Unknown Unknown<br>
kgen 000000000040375D Unknown Unknown Unknown<br>
kgen 0000000000402E2A Unknown Unknown Unknown<br>
libc.so.6 0000003C31E1D8B4 Unknown Unknown Unknown<br>
kgen 0000000000402D6A Unknown Unknown Unknown<br>
0.000u 0.001s 0:00.00 0.0% 0+0k 0+0io 0pf+0w<br>
error: command /home/santu/bin/kgen kgen.def failed }<br>
<br>
Then in case.struct file A and O ions are missing with only 4 atoms B and B', but it was still showing : 6 4_P2 in the case.struct file<br>
<br>
that means 6 atoms should be into the file.<br>
<br>
<br>
Could any one please tell me what is the actual reason behind it and how can I solve it. My information may looks ugly but according to the rule of this forum I have to<br>
give you all the information that is why I have tried to give all informations I faced.<br>
<br>
I tried to find the answer from forum's other frequently asked questions but I did not get it.<br>
<br>
So Could any one please give me the reason for this problem. Thanks in advance.<br>
<br>
<br>
<br>
Santu Baidya<br>
PhD Student<br>
SNBNCBS<br>
Kolkata-700098<br>
<br>
<br>
<br>
<br>
--<br></div></div>
*"The happiest people do not always have the best of all,* * they simply appreciate what they find on their way!!!" SANTU<br>
*<br>
<br>
<br>
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</blockquote>
<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>
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</blockquote></div><br><br clear="all"><br>-- <br><b>"The happiest people do not always have the best of
all,</b>
<b> they simply appreciate what they find on
their way!!!" SANTU<br></b><br>