[Wien] Some problems with afminput
Peter Blaha
pblaha at theochem.tuwien.ac.at
Thu Mar 29 16:22:31 CEST 2007
The procedure with the supergroup works of course only, when the unitcell
stays the same. This in not the case here, as you double the cell in c
direction, changing the cubic to a tetragonal cell.
Simply remove case.struct_supergroup and supply the symmetry operation "by
hand".
In your case it ought to be simply:
1 0 0 0.
0 1 0 0.
0 0 1 0.5
Dear Wien users and Prof. Blaha,
>
> It seems that there are still some problems after the SRC_afminput/afminput.f being updated.
> I found that for some cases, the error message "equivalent position not found " will exit in .outputafminput file, and the AFM calculation will fail.
>
> Similar errors seem happened in the previous question "[Wjavascript:parent.send('smtp')
> Send Message
> Sendien] BIG PB in AFMINPUT !!", but there is no answer.
>
> Would anyone please give me some suggestions to solve these errors?
>
> I attact my input files as below.
>
> > I use the version WIEN2k_07.2 compiled with intel ifort
> > 9.0 and MKL8.1.
> > >
>
>
> Many thanks,
>
> Lei LIU
>
> .inst file:
>
> Ni 1
> Ar 3
> 3, 2,2.0 N
> 3, 2,2.0 N
> 3,-3,3.0 N
> 3,-3,1.0 N
> 4,-1,1.0 N
> 4,-1,1.0 N
> Ge 1
> Ar 5
> 3, 2,2.0 N
> 3, 2,2.0 N
> 3,-3,3.0 N
> 3,-3,3.0 N
> 4,-1,1.0 N
> 4,-1,1.0 N
> 4, 1,0.5 N
> 4, 1,0.5 N
> 4,-2,0.5 N
> 4,-2,0.5 N
> Ge 2
> Ar 5
> 3, 2,2.0 N
> 3, 2,2.0 N
> 3,-3,3.0 N
> 3,-3,3.0 N
> 4,-1,1.0 N
> 4,-1,1.0 N
> 4, 1,0.5 N
> 4, 1,0.5 N
> 4,-2,0.5 N
> 4,-2,0.5 N
> Ge 3
> Ar 5
> 3, 2,2.0 N
> 3, 2,2.0 N
> 3,-3,3.0 N
> 3,-3,3.0 N
> 4,-1,1.0 N
> 4,-1,1.0 N
> 4, 1,0.5 N
> 4, 1,0.5 N
> 4,-2,0.5 N
> 4,-2,0.5 N
> Ge 4
> Ar 5
> 3, 2,2.0 N
> 3, 2,2.0 N
> 3,-3,3.0 N
> 3,-3,3.0 N
> 4,-1,1.0 N
> 4,-1,1.0 N
> 4, 1,0.5 N
> 4, 1,0.5 N
> 4,-2,0.5 N
> 4,-2,0.5 N
> Ge 5
> Ar 5
> 3, 2,2.0 N
> 3, 2,2.0 N
> 3,-3,3.0 N
> 3,-3,3.0 N
> 4,-1,1.0 N
> 4,-1,1.0 N
> 4, 1,0.5 N
> 4, 1,0.5 N
> 4,-2,0.5 N
> 4,-2,0.5 N
> Ni 2
> Ar 3
> 3, 2,2.0 N
> 3, 2,2.0 N
> 3,-3,1.0 N
> 3,-3,3.0 N
> 4,-1,1.0 N
> 4,-1,1.0 N
> **** End of Input
> **** End of Input
>
>
> .struct file:
> NiGe_af
> P LATTICE,NONEQUIV.ATOMS: 7111_P-42m
> MODE OF CALC=RELA unit=ang
> 10.695854 10.695854 21.391708 90.000000 90.000000 90.000000
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT=-2
> Ni1 NPT= 781 R0=0.00010000 RMT= 2.4400 Z: 28.0
> 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=0.50000000 Z=0.25000000
> MULT= 4 ISPLIT= 8
> -2: X=0.50000000 Y=0.00000000 Z=0.75000000
> -2: X=0.00000000 Y=0.50000000 Z=0.75000000
> -2: X=0.50000000 Y=0.00000000 Z=0.25000000
> Ge1 NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 32.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -3: X=0.50000000 Y=0.50000000 Z=0.00000000
> MULT= 1 ISPLIT=-2
> Ge2 NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 32.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -4: X=0.50000000 Y=0.50000000 Z=0.50000000
> MULT= 1 ISPLIT=-2
> Ge3 NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 32.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -5: X=0.25000000 Y=0.25000000 Z=0.12500000
> MULT= 4 ISPLIT= 8
> -5: X=0.25000000 Y=0.75000000 Z=0.87500000
> -5: X=0.75000000 Y=0.75000000 Z=0.12500000
> -5: X=0.75000000 Y=0.25000000 Z=0.87500000
> Ge4 NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 32.0
> 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=0.62500000
> MULT= 4 ISPLIT= 8
> -6: X=0.25000000 Y=0.75000000 Z=0.37500000
> -6: X=0.75000000 Y=0.75000000 Z=0.62500000
> -6: X=0.75000000 Y=0.25000000 Z=0.37500000
> Ge5 NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 32.0
> LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
> 0.0000000-0.7071068 0.7071068
> -1.0000000 0.0000000 0.0000000
> ATOM -7: X=0.00000000 Y=0.00000000 Z=0.50000000
> MULT= 1 ISPLIT=-2
> Ni2 NPT= 781 R0=0.00050000 RMT= 2.4400 Z: 28.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 8 NUMBER OF SYMMETRY OPERATIONS
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 1
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0 1 0.00000000
> 2
> 0 1 0 0.00000000
> -1 0 0 0.00000000
> 0 0-1 0.00000000
> 3
> 0-1 0 0.00000000
> 1 0 0 0.00000000
> 0 0-1 0.00000000
> 4
> -1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0-1 0.00000000
> 5
> 1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0-1 0.00000000
> 6
> 0-1 0 0.00000000
> -1 0 0 0.00000000
> 0 0 1 0.00000000
> 7
> 0 1 0 0.00000000
> 1 0 0 0.00000000
> 0 0 1 0.00000000
> 8
>
> .struct_supergroup file
>
> NiGe
> P LATTICE,NONEQUIV.ATOMS: 3215_P-43m
> MODE OF CALC=RELA unit=ang
> 10.695854 10.695854 10.695854 90.000000 90.000000 90.000000
> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 2
> Ni1 NPT= 781 R0=0.00010000 RMT= 2.4400 Z: 28.0
> 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=0.50000000 Z=0.50000000
> MULT= 3 ISPLIT= 2
> ATOM 2:X= 0.50000000 Y=0.00000000 Z=0.50000000
> ATOM 2:X= 0.50000000 Y=0.50000000 Z=0.00000000
> Ge1 NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 32.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 3: X=0.25000000 Y=0.25000000 Z=0.25000000
> MULT= 4 ISPLIT= 2
> ATOM 3:X= 0.25000000 Y=0.75000000 Z=0.75000000
> ATOM 3:X= 0.75000000 Y=0.75000000 Z=0.25000000
> ATOM 3:X= 0.75000000 Y=0.25000000 Z=0.75000000
> Ge1 NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 32.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 24 NUMBER OF SYMMETRY OPERATIONS
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 1
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0 1 0.00000000
> 2
> -1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0-1 0.00000000
> 3
> 1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0-1 0.00000000
> 4
> 0 0 1 0.00000000
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 5
> 0 0 1 0.00000000
> -1 0 0 0.00000000
> 0-1 0 0.00000000
> 6
> 0 0-1 0.00000000
> -1 0 0 0.00000000
> 0 1 0 0.00000000
> 7
> 0 0-1 0.00000000
> 1 0 0 0.00000000
> 0-1 0 0.00000000
> 8
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 1 0 0 0.00000000
> 9
> 0-1 0 0.00000000
> 0 0 1 0.00000000
> -1 0 0 0.00000000
> 10
> 0 1 0 0.00000000
> 0 0-1 0.00000000
> -1 0 0 0.00000000
> 11
> 0-1 0 0.00000000
> 0 0-1 0.00000000
> 1 0 0 0.00000000
> 12
> 0 1 0 0.00000000
> 1 0 0 0.00000000
> 0 0 1 0.00000000
> 13
> 0-1 0 0.00000000
> -1 0 0 0.00000000
> 0 0 1 0.00000000
> 14
> 0 1 0 0.00000000
> -1 0 0 0.00000000
> 0 0-1 0.00000000
> 15
> 0-1 0 0.00000000
> 1 0 0 0.00000000
> 0 0-1 0.00000000
> 16
> 1 0 0 0.00000000
> 0 0 1 0.00000000
> 0 1 0 0.00000000
> 17
> -1 0 0 0.00000000
> 0 0 1 0.00000000
> 0-1 0 0.00000000
> 18
> -1 0 0 0.00000000
> 0 0-1 0.00000000
> 0 1 0 0.00000000
> 19
> 1 0 0 0.00000000
> 0 0-1 0.00000000
> 0-1 0 0.00000000
> 20
> 0 0 1 0.00000000
> 0 1 0 0.00000000
> 1 0 0 0.00000000
> 21
> 0 0 1 0.00000000
> 0-1 0 0.00000000
> -1 0 0 0.00000000
> 22
> 0 0-1 0.00000000
> 0 1 0 0.00000000
> -1 0 0 0.00000000
> 23
> 0 0-1 0.00000000
> 0-1 0 0.00000000
> 1 0 0 0.00000000
> 24
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>
P.Blaha
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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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