[Wien] Lapw1

ben amara imen imen.benamara5 at gmail.com
Wed Feb 29 16:26:35 CET 2012


Hello!

i'm trying to determine the electronic structure of my compound, but when I
run the  SCF, i get the following error:

Error in LAPW1
 'SELECT' - no energy limits found for L=
1
 'SELECT' - E-bottom -200.00000   E-top -200.00000

knowing that  the file* in1* is the following:

 WFFIL  EF= 0.50000       (WFFIL, WFPRI, ENFIL, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 1    0.30      0.000 CONT 0
 1   -6.87      0.001 STOP 0
 2   -1.09      0.002 CONT 0
 2    0.30      0.000 CONT 0
 0    0.30      0.000 CONT 0
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 0   -1.02      0.002 CONT 0
 0    0.30      0.000 CONT 0
 1    0.30      0.000 CONT 0
K-VECTORS FROM UNIT:4  -11.0       2.5   302   emin/emax/nband #red



What can i do ?? Can you help me please and  thanks in advance
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