[Wien] case.klist not generated

[Peter Blaha]

> I attach the case.struct file and case.inst file for the system that I am
> studying. There is no warning and we find that the case.klist file is not
> being generated. Could someone help us and tell us where we are going
> wrong?

Your struct file is a funny mixture of a very old WIEN2k_02 version and 
not compatible with more recent versions of WIEN2k.

HCl - PANI
P   LATTICE,NONEQUIV. ATOMS:50 1 P1
MODE OF CALC=RELA
 28.355400 37.807200 38.638900 90.000000 90.000000 90.000000
ATOM= -1: X=0.00145209 Y=0.85602880 Z=0.00309954
          MULT= 1          ISPLIT= 8
 C1              781      .00050000         1.6000      17.0

You must remove the ":" in line 2 and put "ATOM  -1"
In addition you should put proper Atomic kabels in the first column
(and label the atoms (1,2,3,...) only if really needed, otherwise the 
symmetry programs will handle them as non-equivalent. In additon your 
sphere sizes are not good at all (use the new setrmt)

HCl - PANI
P   LATTICE,NONEQUIV. ATOMS 50 1 P1
MODE OF CALC=RELA
 28.355400 37.807200 38.638900 90.000000 90.000000 90.000000
ATOM  -1: X=0.00145209 Y=0.85602880 Z=0.00309954
          MULT= 1          ISPLIT= 8
Cl               781      .00050000         1.6000      17.0




                                      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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