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

[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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