[Wien] SELECT - Error in LAPW0

[Oleg Artamonov]

Dear Wein2k users,

May I ask to help me.
I performed SCF-cycle for W bcc (runsp_lapw -orb -so) with next case.in0
*******
TOT   13    (5...CA-LDA, 13...PBE-GGA, 11...WC-GGA)
NR2V      IFFT      (R2V)
  24  24  24    2.00    min IFFT-parameters, enhancement factor
*******
and case.inso
*******
WFFIL
 3  0  0                      llmax,ipr,kpot 
 -10.0000   9.50000           emin,emax (output energy window)
   0.  0.  1.                 direction of magnetization (lattice vectors)
 1                           number of atoms for which RLO is added
 1    -2.69      0.01       atom number,e-lo,de (case.in1), repeat NX times
 0 0 0 0 0                    number of atoms for which SO is switch off; atoms

******


When I changed the direction of magnetization on 0. 1. 1. in case.inso,

I get the error massage

LAPW0 END
SELECT - Error
and the next error message:
  'SELECT' - no energy limits found for L= 0
  'SELECT' - E-bottom -200.00000   E-top -200.00000

in file "uplapw1.error".


Thank you in advance,

                                    Oleg Atamonov.
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