[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$
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140311/cfc2a145/attachment.htm>
More information about the Wien
mailing list