[Wien] Error in running orientation sensitive TELNES.2

[persson@physics.usyd.edu.au]

Dear W2k users!

When I try to x lapw2 -qtl I get the message below. When I check the
lapw2.error file it suggests that LXDOS must be changed to 3. This is
already done. Can someone please help me comprehend the nature of this
problem? Below follows also the .innes  file.

Kind regards
Per

Running lapw2 –qtl Modified lapw2 -qtl for TELNES.2
calculation is orientation sensitive -> we need ISPLIT=99
    * backing up ti2aln_1Nch.struct
    * set ISPLIT=99 for atom 3
      Error - incorrect space group symbol
      Error - incorrect space group symbol
      Error - incorrect space group symbol
    * write modified ti2aln_1Nch.struct
    * command: x lapw2 -qtl
      output:
x lapw2 -qtl
FORTRAN STOP LAPW2 - Error. Check file lapw2.error
0.000u 0.000s 0:00.01 0.0%	0+0k 0+0io 116pf+0w
•	restore ti2aln_1Nch.struct

lapw2.error:
'LAPW2' - LXDOS must be 3 for ISPLIT=99 or 88
 'LAPW2' - LXDOS must be 3 for ISPLIT=99 or 88

ti2aln_1Nch.innes:
Nitrogen K edge of 1 N core hole ti2aln
3
1 0
390.00
200
0.0000 60.0000 0.0500
8.00 1.87
5 2
0.10
DETECTOR POSITION
0.000 0.000
MODUS
energy
LSELECTION RULE
n
SPLIT
99.000
INITIALIZATION
y y
y y
ORIENTATION SENSITIVE
0.00 0.00 0.00
QGRID
U
END





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