[Wien] Problem with initialization for Spin-orbit coupling in symmetso program
Santu Baidya
santubaidya2009 at gmail.com
Fri May 25 08:27:29 CEST 2012
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
>> *
>>
>>
>> ______________________________**_________________
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>> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
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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
> ------------------------------**-----------
> ______________________________**_________________
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> 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
*
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