[Wien] Error in LAPW1

[Laurence Marks]

It says exactly what the problem is -- it was not able to open the
file ./mnfe3.vectorup . Why -- less obvious. Perhaps you have rights
to the directory/file, you have overrun your space allocation, hard to
say exactly.

2012/3/26 Antônio Vanbderlei dos Santos <vandao at urisan.tche.br>:
>
> 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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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi