[Wien] problem in spin orbit coupling

Saleem Ayaz saleemayaz_hu at yahoo.com
Tue Mar 11 15:38:05 CET 2014


Dear users
I done SO  calculation for my complex compound without spin polarization.
The calculations are completed
I give the command 
x lapw1c -so
then 
x lapw2c -p -qtl -so
then edit the int file
and run the command 
x tetra -so
it give the following error
InP5Bi5.energyso is empty

Please help me, where is the problem?

khan at minos:~/data/InP/InP5Bi5/InP5Bi5$ x tetra -so
forrtl: severe (24): end-of-file during read, unit 4, file /auto/storage-eiger1.nfs4/home/khan/data/InP/InP5Bi5/InP5Bi5/InP5Bi5.qtl
Image              PC                Routine            Line        Source
tetra              00000000004A373A  Unknown               Unknown  Unknown
tetra              00000000004A2236  Unknown               Unknown  Unknown
tetra              000000000045BC20  Unknown               Unknown  Unknown
tetra              000000000041EB9F  Unknown               Unknown  Unknown
tetra              000000000041E0A7  Unknown               Unknown  Unknown
tetra              000000000043A566  Unknown               Unknown  Unknown
tetra              0000000000406E4E  MAIN__                    219  tetra.f
tetra              000000000040342C  Unknown               Unknown  Unknown
libc.so.6          00007F7FC2A4EC8D  Unknown               Unknown  Unknown
tetra              0000000000403329  Unknown               Unknown  Unknown
0.000u 0.008s 0:00.02 0.0%      0+0k 208+8io 1pf+0w
error: command   /software/wien2k-13.1/wien2k/tetra tetra.def   failed
khan at minos:~/data/InP/InP5Bi5/InP5Bi5$
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