[Wien] Error LAPW0

[Laurence Marks]

Almost certain you have a mistake in your struct file -- 28x28x205
unit cell!. This is much to big for lapw0 without mpi.

2012/4/2 Antonio Vanderlei dos Santos - Fisica <vandao at urisan.tche.br>:
>
>
>
>
> Dear Users
> When the squeegee sequinte structure.
>
> sb2te3
>
> R LATTICE,NONEQUIV.ATOMS: 3166_R-3m
>
> MODE OF CALC=RELA unit=ang
>
> 28.345903 28.345903205.980229 90.000000 90.000000120.000000
>
> ATOM -1: X=0.99999998 Y=0.00000000 Z=0.39880000
>
> MULT= 6 ISPLIT= 8
>
> -1: X=0.00000002 Y=0.00000000 Z=0.60120000
>
> -1: X=0.00000000 Y=0.39880000 Z=0.99999998
>
> -1: X=0.00000000 Y=0.60120000 Z=0.00000002
>
> -1: X=0.39880000 Y=0.99999998 Z=0.00000000
>
> -1: X=0.60120000 Y=0.00000002 Z=0.00000000
>
> Sb1 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 51.0
>
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
>
> 0.0000000 0.0000000 1.0000000
>
> 1.0000000 0.0000000 0.0000000
>
> ATOM -2: X=0.00000000 Y=0.00000000 Z=0.78720000
>
> MULT= 6 ISPLIT= 8
>
> -2: X=0.00000000 Y=0.00000000 Z=0.21280000
>
> -2: X=0.00000000 Y=0.78720000 Z=0.00000000
>
> -2: X=0.00000000 Y=0.21280000 Z=0.00000000
>
> -2: X=0.78720000 Y=0.00000000 Z=0.00000000
>
> -2: X=0.21280000 Y=0.00000000 Z=0.00000000
>
> Te2 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 52.0
>
> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
>
> 0.0000000 0.0000000 1.0000000
>
> 1.0000000 0.0000000 0.0000000
>
> ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000
>
> MULT= 1 ISPLIT= 4
>
> Te3 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 52.0
>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>
> 0.0000000 1.0000000 0.0000000
>
> 0.0000000 0.0000000 1.0000000
>
> 12 NUMBER OF SYMMETRY OPERATIONS
>
>
>
> the error arises.
> hup: Command not found.
> Invalid null command.
> forrtl: severe (179): Cannot allocate array - overflow on array size
> calculation.
> Image              PC        Routine            Line
> Source
> lapw0              0812876D  Unknown               Unknown  Unknown
> lapw0              08127CE5  Unknown               Unknown  Unknown
> lapw0              080E41F8  Unknown               Unknown  Unknown
> lapw0              080B271A  Unknown               Unknown  Unknown
> lapw0              080CE36A  Unknown               Unknown  Unknown
> lapw0              0807BBD3  MAIN__                    843  lapw0.F
> lapw0              080482A1  Unknown               Unknown  Unknown
> lapw0              081339B0  Unknown               Unknown  Unknown
> lapw0              08048161  Unknown               Unknown  Unknown
>
>>   stop error
>
>
>
>
> Can someone help me.
>
>
>
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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