[Wien] thin films

[Peter Blaha]

Are you sure this models a "thin film" ? (with a CYZ lattice ?)
Did you look it up with xcrysden ??

If you still like your structure, copy the stuct file to a new directory 
and do the initialization again. Watch out for any error messages.

Am 14.02.2012 13:02, schrieb Antônio Vanbderlei dos Santos:
> Dear users
>
>
>   I'm calculating thin films with the following structure. I find the
> following error can anyone help me in calculation of thin films.
>
>   thank you
>
> Title
> CYZ LATTICE,NONEQUIV.ATOMS:  3
> MODE OF CALC=RELA unit=bohr
>    5.950930  5.950930 19.648072 90.000000 90.000000 90.000000
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>            MULT= 1          ISPLIT= 8
> Fe1        NPT=  781  R0=0.00010000 RMT=    2.2000   Z: 26.0
> LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>                       1.0000000 0.0000000 0.0000000
> ATOM  -2: X=0.50000000 Y=0.50000000 Z=0.16666667
>            MULT= 1          ISPLIT= 8
> Cu2        NPT=  781  R0=0.00005000 RMT=    2.5000   Z: 29.0
> 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=0.33333333
>            MULT= 1          ISPLIT= 8
> Fe3        NPT=  781  R0=0.00050000 RMT=    2.2000   Z: 26.0
> LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>                       1.0000000 0.0000000 0.0000000
> ---------------------------------------------------------------------------
>
>>    stop error
>
> lapw1c             08048161  Unknown               Unknown  Unknown
> lapw1c             085BFD10  Unknown               Unknown  Unknown
> lapw1c             080482A1  Unknown               Unknown  Unknown
> lapw1c             080674AF  MAIN__                     42  lapw1_tmp_.F
> lapw1c             08065143  inilpw_                   396  inilpw.f
> lapw1c             080491FA  atpar_                    178  atpar_tmp_.F
> lapw1c             085555B1  Unknown               Unknown  Unknown
> lapw1c             0853B14B  Unknown               Unknown  Unknown
> lapw1c             0853B82A  Unknown               Unknown  Unknown
> lapw1c             08571A88  Unknown               Unknown  Unknown
> lapw1c             085B4045  Unknown               Unknown  Unknown
> lapw1c             085B4ACD  Unknown               Unknown  Unknown
> Image              PC        Routine            Line        Source
> forrtl: severe (24): end-of-file during read, unit 5, file
> /home/vandao/WIEN2k/daniela/filmefen/filmefen.in1c
> Invalid null command.
>   LAPW0 END
> Invalid null command.
> hup: Command not found.
>
>
>
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671