[Wien] Problem with initialization for Spin-orbit coupling in symmetso program

[Peter Blaha]

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
> 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
-----------------------------------------