[Wien] Error in LAPW1

Antônio Vanbderlei dos Santos vandao at urisan.tche.br
Mon Mar 26 22:08:46 CEST 2012


Dear users
 I'm with sequinte error: Could someone help me

Error in LAPW1
 'INILPW' - can't open unit: 10
 'INILPW' -        filename: /mnfe3.vectorup
 'INILPW' -          status: unknown      form: unformatted
 'LAPW1' - INILPW aborted unsuccessfully.

when you run the following structure.
Mn3Fe
P   LATTICE,NONEQUIV.ATOMS:  2221_Pm-3m
MODE OF CALC=RELA unit=bohr
  6.331430  6.331430  6.331430 90.000000 90.000000 90.000000
ATOM  -1: X=0.50000000 Y=0.50000000 Z=0.00000000
          MULT= 3          ISPLIT=-2
      -1: X=0.00000000 Y=0.50000000 Z=0.50000000
      -1: X=0.50000000 Y=0.00000000 Z=0.50000000
Mn1        NPT=  781  R0=0.00005000 RMT=    2.2300   Z: 25.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 2
Fe1        NPT=  781  R0=0.00005000 RMT=    2.2300   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  48      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       1
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
       2
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
       3
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       4
 0 0 1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
       5
 0 0 1 0.00000000
-1 0 0 0.00000000
 0-1 0 0.00000000
       6
 0 0-1 0.00000000
-1 0 0 0.00000000
 0 1 0 0.00000000
       7
 0 0-1 0.00000000
 1 0 0 0.00000000
 0-1 0 0.00000000
       8
 0 1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
       9
 0-1 0 0.00000000
 0 0 1 0.00000000
-1 0 0 0.00000000
      10
 0 1 0 0.00000000
 0 0-1 0.00000000
-1 0 0 0.00000000
      11
 0-1 0 0.00000000
 0 0-1 0.00000000
 1 0 0 0.00000000
      12
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
      13
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
      14
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
      15
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      16
 1 0 0 0.00000000
 0 0 1 0.00000000
 0-1 0 0.00000000
      17
-1 0 0 0.00000000
 0 0 1 0.00000000
 0 1 0 0.00000000
      18
-1 0 0 0.00000000
 0 0-1 0.00000000
 0-1 0 0.00000000
      19
 1 0 0 0.00000000
 0 0-1 0.00000000
 0 1 0 0.00000000
      20
 0 0 1 0.00000000
 0 1 0 0.00000000
-1 0 0 0.00000000
      21
 0 0 1 0.00000000
 0-1 0 0.00000000
 1 0 0 0.00000000
      22
 0 0-1 0.00000000
 0 1 0 0.00000000
 1 0 0 0.00000000
      23
 0 0-1 0.00000000
 0-1 0 0.00000000
-1 0 0 0.00000000
      24
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
      25
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.00000000
      26
 1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.00000000
      27
-1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
      28
 0 0-1 0.00000000
-1 0 0 0.00000000
 0-1 0 0.00000000
      29
 0 0-1 0.00000000
 1 0 0 0.00000000
 0 1 0 0.00000000
      30
 0 0 1 0.00000000
 1 0 0 0.00000000
 0-1 0 0.00000000
      31
 0 0 1 0.00000000
-1 0 0 0.00000000
 0 1 0 0.00000000
      32
 0-1 0 0.00000000
 0 0-1 0.00000000
-1 0 0 0.00000000
      33
 0 1 0 0.00000000
 0 0-1 0.00000000
 1 0 0 0.00000000
      34
 0-1 0 0.00000000
 0 0 1 0.00000000
 1 0 0 0.00000000
      35
 0 1 0 0.00000000
 0 0 1 0.00000000
-1 0 0 0.00000000
      36
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
      37
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.00000000
      38
 0-1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
      39
 0 1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.00000000
      40
-1 0 0 0.00000000
 0 0-1 0.00000000
 0 1 0 0.00000000
      41
 1 0 0 0.00000000
 0 0-1 0.00000000
 0-1 0 0.00000000
      42
 1 0 0 0.00000000
 0 0 1 0.00000000
 0 1 0 0.00000000
      43
-1 0 0 0.00000000
 0 0 1 0.00000000
 0-1 0 0.00000000
      44
 0 0-1 0.00000000
 0-1 0 0.00000000
 1 0 0 0.00000000
      45
 0 0-1 0.00000000
 0 1 0 0.00000000
-1 0 0 0.00000000
      46
 0 0 1 0.00000000
 0-1 0 0.00000000
-1 0 0 0.00000000
      47
 0 0 1 0.00000000
 0 1 0 0.00000000
 1 0 0 0.00000000
      48




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