[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/
--------------------------------------------------------------------------
More information about the Wien
mailing list