Thank You very much for help! As you told, after initso equivalent atoms get split into non-equivalent ones, thus the number of atoms changes from 3 to 5. For SO-calculations was used new struct file. I saw it, but didn't pay attention. 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.
Thanks for help! 2011/10/6 Peter Blaha <pblaha at theochem.tuwien.ac.at> > I'm not sure, what the problem is. > > Yes, in spin-polarized calculations SO can lower the symmetry. This can > depend on the direction of magnetization. > The program symmetso should dedect these symmetry reductions and create new > case.struct > files as well as new input files (in1,2c,c). > It can even happen, that equivalent atoms get split into non-equivalent > ones, thus the > number of atoms (lines in case.in2c) may also change. > > Of course, the modifications in case.struct and the input files must fit > together. > You cannot use a "non-SO" struct file with "SO"-input files. > > PS: symmetso is much less tested than symmetry, thus there could always be > a bug .... > Check carefully the output of symmetso. > > Am 05.10.2011 16:15, schrieb Irina Shikhman: > >> Ok, I'll try to specify. >> >> 1) I'm using the current version of Wien2k/W2WEB (WIEN2k_11.1) >> 2) I did Initialize calculation from structure without SO >> 3) Then I did regular SCF-calculations (for spin-polarized case) >> 4) after that I saved the result >> 5) than I did initialize SO (using initso-lapw) >> 6) and finally I did SCF-cycle with SO >> >> I have read this sequence of actions in Userguide... >> 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. >> 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 >> different. >> >> I don't know, what's going wrong... >> Could you help me with this problem, please? >> >> After symmetso file case.in2c looks like (for 110 and 100): >> >> TOT (TOT,FOR,QTL,EFG,FERMI) >> -12.0 132.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0 >> TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) >> 0 0 4 0 4 4 6 0 6 4 -3 2 >> 0 0 2 0 4 0 4 3 6 0 6 3 6 6 >> 0 0 1 0 2 0 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6 >> 12.00 GMAX >> NOFILE FILE/NOFILE write recprlist >> >> After preparation of the input files it looks like this (for 110): >> >> TOT (TOT,FOR,QTL,EFG,FERMI) >> -12.0 132.0 0.50 0.05 EMIN, NE, ESEPERMIN, ES >> TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) >> 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 >> 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 >> 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 >> 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 >> 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 >> 12.00 GMAX >> NOFILE FILE/NOFILE write recprlist >> >> After preparation of the input files it looks like this (for 100): >> >> QTL (TOT,FOR,QTL,EFG,FERMI) >> -12.0 132.0 0.50 0.05 EMIN, NE, ESEPERMIN, ES >> TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) >> 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 >> 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 >> 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 >> 12.00 GMAX >> NOFILE FILE/NOFILE write recprlist >> >> >> >> >> >> >> 2 ??????? 2011 ?. 17:15 ???????????? Gerhard Fecher <fecher at >> uni-mainz.de<mailto: >> fecher at uni-mainz.de>> ???????: >> >> >> you don't tell much details about your calculation,therefore its hard >> to guess. >> >> 1) What version of Wien2k/W2WEB are you using, there was a problem with >> the SO initialisation in older Versions >> (check my question earlier and Peters reply in the mailing list) >> >> 2) Did you do the initialisation from the structure without SO or did >> you use the 001 structure ? >> Check the changes in case.in2c (and similar) after symmetso and >> preparation of the input files >> and another time after x kgen for both cases (001 and 110) >> they should have different LM lists, >> maybe you see what may go wrong in your in2c file >> >> Ciao >> Gerhard >> >> ==============================**====== >> Dr. Gerhard H. Fecher >> Institut of Inorganic and Analytical Chemistry >> Johannes Gutenberg - University >> 55099 Mainz >> ______________________________**__________ >> Von: wien-bounces at zeus.theochem.**tuwien.ac.at<wien-bounces at >> zeus.theochem.tuwien.ac.at><mailto: >> wien-bounces at zeus.**theochem.tuwien.ac.at<wien-bounces at >> zeus.theochem.tuwien.ac.at>> >> [wien-bounces at zeus.theochem.**tuwien.ac.at<wien-bounces at >> zeus.theochem.tuwien.ac.at> >> <mailto:wien-bounces at zeus.**theochem.tuwien.ac.at<wien-bounces at >> zeus.theochem.tuwien.ac.at>>]" >> im Auftrag von "????? ?????? [shikhman.irina at gmail.com <mailto: >> shikhman.irina at gmail.**com <shikhman.irina at gmail.com>>] >> >> Gesendet: Freitag, 30. September 2011 17:10 >> Bis: A Mailing list for WIEN2k users >> Betreff: [Wien] Problem with SO calculations >> >> Dear all Wien2k users, >> >> 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 >> direction of magnetization (1 1 0) again and again I'm getting error >> like this: >> >> LAPW0 END >> LAPW1 END >> LAPW1 END >> LAPWSO END >> forrtl: severe (64): input conversion error, unit 5, file >> /home/../../../../XY_3.in2c >> Image PC Routine Line >> Source >> lapw2c 000000000053C2CA Unknown Unknown >> Unknown >> lapw2c 000000000053AE45 Unknown Unknown >> Unknown >> lapw2c 00000000004DF5F6 Unknown Unknown >> Unknown >> lapw2c 000000000049C3B6 Unknown Unknown >> Unknown >> lapw2c 000000000049BB29 Unknown Unknown >> Unknown >> lapw2c 00000000004C2033 Unknown Unknown >> Unknown >> lapw2c 00000000004BFC2A Unknown Unknown >> Unknown >> lapw2c 0000000000471EB6 MAIN__ 235 >> lapw2_tmp_.F >> lapw2c 0000000000403CEC Unknown Unknown >> Unknown >> libc.so.6 0000003313E1D994 Unknown Unknown >> Unknown >> lapw2c 0000000000403BF9 Unknown Unknown >> Unknown >> >> > stop error >> >> 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. >> It would be great, if someone could help me. >> >> case.in1, case.in2c, case.inso files are in attachements. I can send >> other files if necessary. >> >> Thanks in advance. >> >> -- >> Best regards, >> >> Irina Shikhman >> >> ______________________________**_________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.**at <Wien at >> zeus.theochem.tuwien.ac.at><mailto: >> Wien at zeus.theochem.**tuwien.ac.at <Wien at zeus.theochem.tuwien.ac.at>> >> >> >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> >> >> >> >> Best regards, >> >> Irina Shikhman >> >> >> ______________________________**_________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> > > -- > ------------------------------**----------- > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: pblaha at theochem.tuwien.ac.at > ------------------------------**----------- > > ______________________________**_________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > -- Best regards, Irina Shikhman -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111008/d29cede8/attachment.htm>
