Dear Peter Blaha and wien2k users, 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.
On 25 May 2012 10:44, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote: > Most likely, you need to upgrade to a more recent version, or follow all > suggestions/bug-fixes > of symmetso on the mailing list. > > Am 24.05.2012 19:10, schrieb Santu Baidya: > >> 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 >> 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 >> "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: >> >> Do you have a spinpolarized case (and want to run symmetso) ?(y/N) >> >> and I gave y (yes). And then a file opens where I found: >> { >> LATSYM done >> 347 SCSO s-o calc. M|| 0.00 >> 0.00 1.00 >> 348 Sr : 16 Atome, Index 1 bis 16 >> 349 Cr : 8 Atome, Index 17 bis 24 >> 350 Sb : 8 Atome, Index 25 bis 32 >> 351 O : 16 Atome, Index 33 bis 48 >> 352 O : 16 Atome, Index 49 bis 64 >> 353 O : 16 Atome, Index 65 bis 80 >> 354 RSTRUCT done >> 355 number of atoms: 80 >> 356 >> 357 ATOM: -1 >> 358 check whether the operations form a group >> 359 SYMMETRY OPERATIONS FORM A GROUP ,GROUP MULTIPLICATION TABLE: >> 360 i >> 361 j >> 362 no pointgroup found, isym = 0 >> 363 lm: >> 364 ==============================**================ >> 365 >> 366 ATOM: -2 >> 367 Cr G 1 oper. # 2 -1 GM= >> 368 check whether the operations form a group >> 369 !! SYMM. OP. DO NOT FORM A GROUP !! >> 370 i 1 >> 371 j >> 372 1 0 >> 373 pointgroup is 1 (neg. iatnr!!) >> 374 axes should be: any >> 375 z-rotation vector: 0.0000 0.0000 1.0000 >> 376 y-rotation vector: 0.0000 0.0000 0.0000 0 >> 377 WARNING: LOCAL ROTATION MATRIX CHANGED >> 378 LOCAL ROT MATRIX: NEW OLD >> 379 1.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 >> 0.0000000 >> 380 0.0000000 1.0000000 0.0000000 0.0000000-1.0000000 >> 0.0000000 >> 381 0.0000000 0.0000000 1.0000000 0.0000000 >> 0.0000000-1.0000000 >> 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 >> 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 >> 383 ==============================**================ } >> >> Then it was asking me : Do you want to use the new structure for SO >> calculations ? (y/N) >> I did y (yes) and I found: >> { >> We run KGEN to generate a new kmesh for the SO calculation: >> forrtl: severe (24): end-of-file during read, unit 20, file >> /home/santu/ACSO/TRY/test/**SCSO/SCSO.struct >> Image PC Routine Line Source >> kgen 000000000045A997 Unknown Unknown >> Unknown >> kgen 0000000000458D5E Unknown Unknown >> Unknown >> kgen 000000000044D798 Unknown Unknown >> Unknown >> kgen 000000000042F4B7 Unknown Unknown >> Unknown >> kgen 000000000042F120 Unknown Unknown >> Unknown >> kgen 00000000004193F3 Unknown Unknown >> Unknown >> kgen 000000000040375D Unknown Unknown >> Unknown >> kgen 0000000000402E2A Unknown Unknown >> Unknown >> libc.so.6 0000003C31E1D8B4 Unknown Unknown >> Unknown >> kgen 0000000000402D6A Unknown Unknown >> Unknown >> 0.000u 0.001s 0:00.00 0.0% 0+0k 0+0io 0pf+0w >> error: command /home/santu/bin/kgen kgen.def failed } >> >> 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 >> >> that means 6 atoms should be into the file. >> >> >> 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 >> give you all the information that is why I have tried to give all >> informations I faced. >> >> I tried to find the answer from forum's other frequently asked questions >> but I did not get it. >> >> So Could any one please give me the reason for this problem. Thanks in >> advance. >> >> >> >> Santu Baidya >> PhD Student >> SNBNCBS >> Kolkata-700098 >> >> >> >> >> -- >> *"The happiest people do not always have the best of all,* * they simply >> appreciate what they find on their way!!!" SANTU >> * >> >> >> ______________________________**_________________ >> 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> > -- *"The happiest people do not always have the best of all,* * they simply appreciate what they find on their way!!!" SANTU * -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120525/f34d2abd/attachment.htm>