[Wien] Re Error in det_lat_NSM()

[Peter Blaha]

Just for the initialization change the lattice parameters, so that they are really different:
  10.773467 10.772909 10.773317 59.998709 60.000422 59.996901
  10.773467 10.762909 10.753317 59.998709 60.000422 59.996901
After the initialization change them back.

You have produced such a small deviation from fcc ? that the symmetry programs have difficulties
to determine the symmetry.




Dear wien2k developers and users:

     I encounter an error in initial calculation in wien2k, and information
of the error can be found no where. So I post it here and hope someone give
me a hint.
     The error occured at the stage of "x sgroup", and the error report is:

*******************************************************************************

Error in det_lat_NSM(): the main conditions not satisfied.
Try to change TOL parameter defined in type_sg.h,
  or it may be a bug in the program :-(
Error in det_lat_NSM(): the main conditions not satisfied.
Try to change TOL parameter defined in type_sg.h,
  or it may be a bug in the program :-(
diff: regular_scf.outputsgroup: No such file or directory
diff: regular_scf.outputsgroup1: No such file or directory
Error in det_lat_NSM(): the main conditions not satisfied.
Try to change TOL parameter defined in type_sg.h,
  or it may be a bug in the program :-(
0.000u 0.000s 0:00.00 0.0%	0+0k 0+0io 0pf+0w
error: command   /home/opt/wien2k/sgroup -wi regular_scf.struct -wo
regular_scf.struct_sgroup  -set-TOL=0.00001   failed
*******************************************************************************

The structure file used to initial calculation is listed below:

blebleble
P   LATTICE,NONEQUIV.ATOMS: 141_P1
MODE OF CALC=RELA unit=bohr
  10.773467 10.772909 10.773317 59.998709 60.000422 59.996901
ATOM  -1: X=0.00001330 Y=0.99997172 Z=0.00001722--

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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