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)
------------------------------------------------------------------------------------------------------------------------------


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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