[Wien] LAPW1 in cycle 2

[Peter Blaha]

I very much doubt that your struct file is meaningful.

It has 3 atoms, 1 Sb and 2 Te. So it is something like SbTe2  (what is 2Sb3Te ????)

It has a R lattice with "unphysical" positions (did you read the UG about R lattices ??)
and a huge c lattice parameter.

Did you ever look at the structure with xcrysden ???

The sphere sizes are very different und not ok. How did you select them ??

....


Am 03.04.2012 18:01, schrieb Antonio Vanderlei dos Santos - Fisica:
> Dear users
> I have serious problems in the calculation of alloy 2Sb3Te. Aguns problem seems resolved and the problem arose, in cycle 2
>
>>    stop error
>
> lapw1              08048161  Unknown               Unknown  Unknown
> lapw1              085AAAD0  Unknown               Unknown  Unknown
> lapw1              080482A1  Unknown               Unknown  Unknown
> lapw1              08066FDF  MAIN__                     42  lapw1_tmp_.F
> lapw1              08064A84  inilpw_                   370  inilpw.f
> lapw1              0854396A  Unknown               Unknown  Unknown
> lapw1              08525F0B  Unknown               Unknown  Unknown
> lapw1              085265EA  Unknown               Unknown  Unknown
> lapw1              0855C848  Unknown               Unknown  Unknown
> lapw1              0859EE05  Unknown               Unknown  Unknown
> lapw1              0859F88D  Unknown               Unknown  Unknown
> Image              PC        Routine            Line        Source
> forrtl: severe (24): end-of-file during read, unit 5, file /home/vandao/WIEN2k/vandao/joaoc/sb2te3/sb2te3.in1
> Invalid null command.
>   LAPW0 END
> Invalid null command.
> hup: Command not found.
> in cycle 2    ETEST: 0   CTEST: 0
>   MIXER END
> Invalid null command.
>   CORE  END
> Invalid null command.
>   CORE  END
> Invalid null command.
>   LAPW2 END
> Invalid null command.
>   LAPW2 END
> Invalid null command.
>   LAPW1 END
> Invalid null command.
>   LAPW1 END
> Invalid null command.
>   LAPW0 END
> Invalid null command.
> hup: Command not found.
>
>
> When the road structure:
>
> sb2te3
>
> R LATTICE,NONEQUIV.ATOMS: 3
>
> MODE OF CALC=RELA unit=ang
>
> 7.558908 7.558908 53.781627 90.000000 90.000000 90.000000
>
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.39880000
>
> MULT= 1 ISPLIT= 8
>
> Sb NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 51.0
>
> 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=0.78720000
>
> MULT= 1 ISPLIT= 8
>
> Te NPT= 781 R0=0.00001000 RMT= 1.9500 Z: 52.0
>
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> ATOM 3: X=0.00000000 Y=0.00000000 Z=0.00000000
>
> MULT= 1 ISPLIT= 0
>
> Te NPT= 781 R0=0.00001000 RMT= 1.9500 Z: 52.0
>
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
>
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------