[Wien] lapw1 problem after supercell

Peter Blaha pblaha at theochem.tuwien.ac.at
Thu May 11 07:39:19 CEST 2006


Could you please send the struct file as attachment.
Your emails are in "japanese" and I cannot simply use the struct file
copied in your email.

PS: Please try to reduce RKMAX (case.in1c, 2nd line) to 6, 5, or 4

> gaas
> 
> P   LATTICE,NONEQUIV.ATOMS: 10 215 P-43m
> 
>              RELA
> 
>  21.375078 21.375078 21.375078 90.000000 90.000000 90.000000
> 
> ATOM  -1: X=0.12500000 Y=0.12500000 Z=0.87500000
> 
>           MULT= 4          ISPLIT= 4
> 
>       -1: X=0.87500000 Y=0.87500000 Z=0.87500000
> 
>       -1: X=0.87500000 Y=0.12500000 Z=0.12500000
> 
>       -1: X=0.12500000 Y=0.87500000 Z=0.12500000
> 
> Ga1        NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 31.0
> 
> LOCAL ROT MATRIX:   -0.4082483-0.7071068 0.5773503
> 
>                     -0.4082483 0.7071068 0.5773503
> 
>                     -0.8164966 0.0000000-0.5773503
> 
> ATOM  -2: X=0.62500000 Y=0.12500000 Z=0.87500000
> 
>           MULT=12          ISPLIT= 8
> 
>       -2: X=0.37500000 Y=0.87500000 Z=0.87500000
> 
>       -2: X=0.37500000 Y=0.12500000 Z=0.12500000
> 
>       -2: X=0.62500000 Y=0.87500000 Z=0.12500000
> 
>       -2: X=0.87500000 Y=0.62500000 Z=0.12500000
> 
>       -2: X=0.87500000 Y=0.37500000 Z=0.87500000
> 
>       -2: X=0.12500000 Y=0.37500000 Z=0.12500000
> 
>       -2: X=0.12500000 Y=0.62500000 Z=0.87500000
> 
>       -2: X=0.12500000 Y=0.87500000 Z=0.62500000
> 
>       -2: X=0.87500000 Y=0.87500000 Z=0.37500000
> 
>       -2: X=0.12500000 Y=0.12500000 Z=0.37500000
> 
>       -2: X=0.87500000 Y=0.12500000 Z=0.62500000
> 
> Ga2        NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 31.0
> 
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
> 
>                      0.0000000 0.7071068 0.7071068
> 
>                      0.0000000-0.7071068 0.7071068
> 
> ATOM  -3: X=0.62500000 Y=0.62500000 Z=0.87500000
> 
>           MULT=12          ISPLIT= 8
> 
>       -3: X=0.37500000 Y=0.37500000 Z=0.87500000
> 
>       -3: X=0.37500000 Y=0.62500000 Z=0.12500000
> 
>       -3: X=0.62500000 Y=0.37500000 Z=0.12500000
> 
>       -3: X=0.87500000 Y=0.62500000 Z=0.62500000
> 
>       -3: X=0.87500000 Y=0.37500000 Z=0.37500000
> 
>       -3: X=0.12500000 Y=0.37500000 Z=0.62500000
> 
>       -3: X=0.12500000 Y=0.62500000 Z=0.37500000
> 
>       -3: X=0.62500000 Y=0.87500000 Z=0.62500000
> 
>       -3: X=0.37500000 Y=0.87500000 Z=0.37500000
> 
>       -3: X=0.62500000 Y=0.12500000 Z=0.37500000
> 
>       -3: X=0.37500000 Y=0.12500000 Z=0.62500000
> 
> Ga3        NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 31.0
> 
> LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
> 
>                      0.0000000-0.7071068 0.7071068
> 
>                     -1.0000000 0.0000000 0.0000000
> 
> ATOM  -4: X=0.62500000 Y=0.62500000 Z=0.37500000
> 
>           MULT= 4          ISPLIT= 4
> 
>       -4: X=0.37500000 Y=0.37500000 Z=0.37500000
> 
>       -4: X=0.37500000 Y=0.62500000 Z=0.62500000
> 
>       -4: X=0.62500000 Y=0.37500000 Z=0.62500000
> 
> Ga4        NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 31.0
> 
> LOCAL ROT MATRIX:   -0.4082483-0.7071068 0.5773503
> 
>                     -0.4082483 0.7071068 0.5773503
> 
>                     -0.8164966 0.0000000-0.5773503
> 
> ATOM  -5: X=0.25000000 Y=0.25000000 Z=0.00000000
> 
>           MULT=12          ISPLIT= 8
> 
>       -5: X=0.75000000 Y=0.75000000 Z=0.00000000
> 
>       -5: X=0.75000000 Y=0.25000000 Z=0.00000000
> 
>       -5: X=0.25000000 Y=0.75000000 Z=0.00000000
> 
>       -5: X=0.00000000 Y=0.25000000 Z=0.25000000
> 
>       -5: X=0.00000000 Y=0.75000000 Z=0.75000000
> 
>       -5: X=0.00000000 Y=0.75000000 Z=0.25000000
> 
>       -5: X=0.00000000 Y=0.25000000 Z=0.75000000
> 
>       -5: X=0.25000000 Y=0.00000000 Z=0.25000000
> 
>       -5: X=0.75000000 Y=0.00000000 Z=0.75000000
> 
>       -5: X=0.25000000 Y=0.00000000 Z=0.75000000
> 
>       -5: X=0.75000000 Y=0.00000000 Z=0.25000000
> 
> As1        NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 33.0
> 
> LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
> 
>                      0.0000000-0.7071068 0.7071068
> 
>                     -1.0000000 0.0000000 0.0000000
> 
> ATOM  -6: X=0.25000000 Y=0.25000000 Z=0.50000000
> 
>           MULT=12          ISPLIT= 8
> 
>       -6: X=0.75000000 Y=0.75000000 Z=0.50000000
> 
>       -6: X=0.75000000 Y=0.25000000 Z=0.50000000
> 
>       -6: X=0.25000000 Y=0.75000000 Z=0.50000000
> 
>       -6: X=0.50000000 Y=0.25000000 Z=0.25000000
> 
>       -6: X=0.50000000 Y=0.75000000 Z=0.75000000
> 
>       -6: X=0.50000000 Y=0.75000000 Z=0.25000000
> 
>       -6: X=0.50000000 Y=0.25000000 Z=0.75000000
> 
>       -6: X=0.25000000 Y=0.50000000 Z=0.25000000
> 
>       -6: X=0.75000000 Y=0.50000000 Z=0.75000000
> 
>       -6: X=0.25000000 Y=0.50000000 Z=0.75000000
> 
>       -6: X=0.75000000 Y=0.50000000 Z=0.25000000
> 
> As2        NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 33.0
> 
> LOCAL ROT MATRIX:    0.0000000-0.7071068-0.7071068
> 
>                      0.0000000-0.7071068 0.7071068
> 
>                     -1.0000000 0.0000000 0.0000000
> 
> ATOM  -7: X=0.50000000 Y=0.50000000 Z=0.00000000
> 
>           MULT= 3          ISPLIT=-2
> 
>       -7: X=0.00000000 Y=0.50000000 Z=0.50000000
> 
>       -7: X=0.50000000 Y=0.00000000 Z=0.50000000
> 
> As3        NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 33.0
> 
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
> 
>                      0.0000000 1.0000000 0.0000000
> 
>                      0.0000000 0.0000000 1.0000000
> 
> ATOM  -8: X=0.00000000 Y=0.50000000 Z=0.00000000
> 
>           MULT= 3          ISPLIT=-2
> 
>       -8: X=0.00000000 Y=0.00000000 Z=0.50000000
> 
>       -8: X=0.50000000 Y=0.00000000 Z=0.00000000
> 
> As4        NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 33.0
> 
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
> 
>                      0.0000000 0.0000000 1.0000000
> 
>                      0.0000000-1.0000000 0.0000000
> 
> ATOM   9: X=0.00000000 Y=0.00000000 Z=0.00000000
> 
>           MULT= 1          ISPLIT= 2
> 
> As5        NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 33.0
> 
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
> 
>                      0.0000000 1.0000000 0.0000000
> 
>                      0.0000000 0.0000000 1.0000000
> 
> ATOM  10: X=0.50000000 Y=0.50000000 Z=0.50000000
> 
>           MULT= 1          ISPLIT= 2
> 
> P 1        NPT=  781  R0=0.00010000 RMT=    2.3000   Z: 15.0
> 
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
> 
>                      0.0000000 1.0000000 0.0000000
> 
>                      0.0000000 0.0000000 1.0000000
> 
>  
> 
> Thank you very much
> 
>  
> 
> Best wishes
> 
>  
> 
> Hao
> 
> 


                                      P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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