[Wien] FW: Suggestions on min_lapw

[Laurence Marks]

Reduce the RMT of the Zr in the struct file by hand. For instance,
copy the attached to case.struct_new then use clminter (see UG).

On Mon, May 21, 2012 at 7:55 AM, Ghosh SUDDHASATTWA
<ssghosh at igcar.gov.in> wrote:
> Dear Dr. Marks,
> Please see the attached file
> test
> P   LATTICE,NONEQUIV.ATOMS:  6 10 P2/m
> MODE OF CALC=RELA unit=bohr
>  19.017070 19.017070  5.836986 90.000000 90.000000120.000000
> ATOM  -1: X=0.00000000 Y=0.25000000 Z=0.50000000
>          MULT= 2          ISPLIT= 8
>      -1: X=0.00000000 Y=0.75000000 Z=0.50000000
> Zr1        NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 40.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                     0.0000000 1.0000000 0.0000000
>                     0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.50000000 Y=0.25000000 Z=0.50000000
>          MULT= 2          ISPLIT= 8
>      -2: X=0.50000000 Y=0.75000000 Z=0.50000000
> Zr2        NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 40.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                     0.0000000 1.0000000 0.0000000
>                     0.0000000 0.0000000 1.0000000
> ATOM  -3: X=0.33333000 Y=0.91667000 Z=0.00000000
>          MULT= 2          ISPLIT= 8
>      -3: X=0.66667000 Y=0.08333000 Z=0.00000000
> Zr3        NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 40.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                     0.0000000 1.0000000 0.0000000
>                     0.0000000 0.0000000 1.0000000
> ATOM  -4: X=0.83333000 Y=0.91667000 Z=0.00000000
>          MULT= 2          ISPLIT= 8
>      -4: X=0.16667000 Y=0.08333000 Z=0.00000000
> Zr4        NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 40.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                     0.0000000 1.0000000 0.0000000
>                     0.0000000 0.0000000 1.0000000
> ATOM  -5: X=0.33333000 Y=0.41667000 Z=0.00000000
>          MULT= 2          ISPLIT= 8
>      -5: X=0.66667000 Y=0.58333000 Z=0.00000000
> U 1        NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 92.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                     0.0000000 1.0000000 0.0000000
>                     0.0000000 0.0000000 1.0000000
> ATOM  -6: X=0.83333000 Y=0.41667000 Z=0.00000000
>          MULT= 2          ISPLIT= 8
>      -6: X=0.16667000 Y=0.58333000 Z=0.00000000
> Pu1        NPT=  781  R0=0.00000500 RMT=    2.5000   Z: 94.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                     0.0000000 1.0000000 0.0000000
>                     0.0000000 0.0000000 1.0000000
>   4      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
>
> The struct file has been volume optimized and the relaxed lattice parameters
> are shown...
>
>
> Can you please suggest Sir,
>
> Regards
> Suddhasattwa
>
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-- 
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
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