Dear Wien2k users,
I am having trouble with initializing a job with initso. I am doing a
substitutional magnetic impurity
calculation in a surface supercell (only 2 symmetry operations). After I
relaxed the surface, I did an SCF
calculation (more accurate) without spin-orbit which is converged well. But
when I tried to do initialization
with spin-orbit using initso, it gives following error message:
----------------------------------------------------------------------------------------------------------------------------
forrtl: severe (64): input conversion error, unit 21, file
/lunarc/nobackup/users/eishfh/WIEN2k/Bi2Se3/1Fe/1Fe/1Fe.struct_so
Image PC Routine Line Source
symmetso 00000000004B949A Unknown Unknown Unknown
symmetso 00000000004B7F96 Unknown Unknown Unknown
symmetso 000000000048C400 Unknown Unknown Unknown
symmetso 000000000047B1EF Unknown Unknown Unknown
symmetso 000000000047A6F7 Unknown Unknown Unknown
symmetso 00000000004418E2 Unknown Unknown Unknown
symmetso 000000000041BFCF rewr_ 23 rewr.f
symmetso 000000000040627F MAIN__ 321 symmetso.f
symmetso 000000000040374C Unknown Unknown Unknown
libc.so.6 00000030CEE1ED5D Unknown Unknown Unknown
symmetso 0000000000403649 Unknown Unknown Unknown
17.098u 57.124s 1:20.55 92.1% 0+0k 80+728808io 2pf+0w
error: command /lunarc/nobackup/users/eishfh/SRC/Wien2k14.2-mpi/symmetso
symmetso.def failed
A new structure for SO calculations has been created (_so).
If you commit it will create new 1Fe.struct, in1(c), in2c, inc,
clmsum/up/dn, vspup/dn and vnsup/dn files. (Please SAVE any previous
calculations)
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If I use the unrelaxed structure file, then initso does not give any error. So
I suppose this error I am getting
is related to the coordinates in the structure file of the relaxed geometry but
I don't see anything wrong
with the relaxed structure (after all, it works without spin-orbit). Could
anyone suggests me how to fix the
problem.
On a related note, I have couple of questions:
1. Is it ok to initialize the job using initso with unrelaxed structure but
after initialization, replace it by relaxed
structure file and run the job?
2. For spin polarized calculations, spin-orbit may reduce the symmetry
depending on the choice of magnetization
direction. According to user guide, initso picks up correct symmetry for
such cases. But if the system does not
have any symmetry to begin with, then is it ok to initialize the structure
treating as non-magnetic case?
Thanks,
Fhokrul
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