[Wien] program stops after few scf cycles

[tran at theochem.tuwien.ac.at]

Without being more specific, it is impossible to help you.
What is the error message (in the standard output or in the error file)?

On Mon, 7 May 2012, AJAY SINGH VERMA wrote:

> 
> respected users, 
> the scf cycle terminates itself after 5th iteration leaving LAPW2 file error 
> below is my .struct file..Plz help.
> thanks
> A.S.Verma
> 
> 
> 
> B   LATTICE,NONEQUIV.ATOMS:  3 122 I-42d                                       
> MODE OF CALC=RELA                                                              
>  10.754000 10.754000 21.413000 90.000000 90.000000 90.000000                   
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 2          ISPLIT=-2
>       -1: X=0.50000000 Y=0.00000000 Z=0.75000000
> Sb1        NPT=  781  R0=0.00001000 RMT=   2.47000   Z:51.00                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.50000000 Y=0.50000000 Z=0.00000000
>           MULT= 2          ISPLIT=-2
>       -2: X=0.00000000 Y=0.50000000 Z=0.75000000
> As1        NPT=  781  R0=0.00005000 RMT=   2.22000   Z:33.00                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -3: X=0.22620000 Y=0.25000000 Z=0.62500000
>           MULT= 4          ISPLIT= 8
>       -3: X=0.77380000 Y=0.75000000 Z=0.62500000
>       -3: X=0.25000000 Y=0.77380000 Z=0.37500000
>       -3: X=0.75000000 Y=0.22620000 Z=0.37500000
> Ga1        NPT=  781  R0=0.00005000 RMT=   2.00000   Z:31.00                   
> LOCAL ROT MATRIX:    0.0000000 0.0000000 1.0000000
>                      1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>    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 0.50000000
>  0 1 0 0.00000000
>  0 0-1 0.75000000
>        5
>  1 0 0 0.50000000
>  0-1 0 0.00000000
>  0 0-1 0.75000000
>        6
>  0-1 0 0.50000000
> -1 0 0 0.00000000
>  0 0 1 0.75000000
>        7
>  0 1 0 0.50000000
>  1 0 0 0.00000000
>  0 0 1 0.75000000
>        8
>