[Wien] Problem in symmetry during initializing for Spin-orbit Calculation

[Santu Baidya]

Dear Wien2k users, I am facing a problem during initialization for
spin-orbit calculation. The problem is occuring due to symmetry of the
compound. When I did initso_lapw for initialization to do spin orbit
calculation I it is generating new structure but with error:


Do you want to use the new structure for SO calculations ? (y/N)y

 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/GGA+SO/110/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 0.000s 0:00.00 0.0%    0+0k 0+0io 0pf+0w
error: command   /home/santu/bin/kgen kgen.def   failed


And then in case.struct_so file few of the atoms are completely missing. I
have a monoclinic strucutre (P_21/n) with 6 class of atoms(double
Perovskite A2BB'O6). As you can see with this error new structure is
generated with P2 symmetry showing 6 classes but A and O atoms are not
present in the generated case.struct_so file.

I have done before the spin-orbit calculation. But this type of error never
appeared. Could any one please tell me what is the actual reason behind it.
Thanks in advance.



Santu Baidya
SRF,
Material Science Department,
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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