[Wien] program stops after few scf cycles

[Laurence Marks]

Please provide more information:
* What RKMAX
* What k-points
* What case.in1c
* What error in LAPW2 (QTL-B?)

On Mon, May 7, 2012 at 6:21 AM, AJAY SINGH VERMA <ajay_phy at hotmail.com> 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



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what
nobody else has thought"
Albert Szent-Gyorgi