[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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> 
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> 


                                      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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