[Wien] Problem with initialization for Spin-orbit coupling in symmetso program
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri May 25 08:44:02 CEST 2012
The old version of symmetso had problems for some specific structures/symmetries. Therefore it
may work for some cases, but not in others....
This bug has probably been solved later on.
Am 25.05.2012 08:27, schrieb Santu Baidya:
> 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 <mailto: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
> *
>
>
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>
> --
> ------------------------------__-----------
> 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 <mailto:pblaha at theochem.tuwien.ac.at>
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>
> --
> *"The happiest people do not always have the best of all,* * they simply appreciate what they find on their way!!!" SANTU
> *
>
>
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--
P.Blaha
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