[Wien] LAPW2C stop

Laurence Marks L-marks at northwestern.edu
Sun Mar 4 20:37:39 CET 2012


The whole point of the initialization in Wien2k is to guide you
through, while you think, how to setup a calculation. The structure
you sent does not have 40 atoms, it has in fact 8 unique atoms in a
cubic lattice. Please use the interface carefully, and analyze
carefully the user guide.

On Sat, Mar 3, 2012 at 3:07 AM, Zahia Aboub <aboubz at yahoo.com> wrote:
> halo
>
>
>
> I am use wien 10 in calcule Properties simpel of SrTiO3 the code is
> calcule but in calcule a (Ni doped srtio3)   I use 40 atoms the LAPW2C
> not finished (he running 3 day )
>
>
>
> the file structure is
>
>
> SrTiO3Ni
>
> P   LATTICE,NONEQUIV.ATOMS: 40
>
> MODE OF CALC=RELA unit=ang
>
>  14.777664 14.777664 14.777664 90.000000 90.000000 90.000000
>
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>
>           MULT= 1          ISPLIT= 8
>
> Sr         NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 38.0
>
> 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=0.00000000 Z=0.00000000
>
>           MULT= 1          ISPLIT= 8
>
> Sr         NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 38.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM  -3: X=0.00000000 Y=0.50000000 Z=0.00000000
>
>           MULT= 1          ISPLIT= 8
>
> Sr         NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 38.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM  -4: X=0.00000000 Y=0.00000000 Z=0.50000000
>
>           MULT= 1          ISPLIT= 8
>
> Sr         NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 38.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM  -5: X=0.50000000 Y=0.50000000 Z=0.00000000
>
>           MULT= 1          ISPLIT= 8
>
> Sr         NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 38.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM  -6: X=0.50000000 Y=0.00000000 Z=0.50000000
>
>           MULT= 1          ISPLIT= 8
>
> Sr         NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 38.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM  -7: X=0.00000000 Y=0.50000000 Z=0.50000000
>
>           MULT= 1          ISPLIT= 8
>
> Sr         NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 38.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM  -8: X=0.50000000 Y=0.50000000 Z=0.50000000
>
>           MULT= 1          ISPLIT= 8
>
> Sr         NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 38.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM  -9: X=0.25000000 Y=0.25000000 Z=0.25000000
>
>           MULT= 1          ISPLIT= 8
>
> Ni         NPT=  781  R0=0.00005000 RMT=    1.9500   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 -10: X=0.75000000 Y=0.25000000 Z=0.25000000
>
>           MULT= 1          ISPLIT= 8
>
> Ti         NPT=  781  R0=0.00005000 RMT=    1.9500   Z: 22.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -11: X=0.25000000 Y=0.75000000 Z=0.25000000
>
>           MULT= 1          ISPLIT= 8
>
> Ti         NPT=  781  R0=0.00005000 RMT=    1.9500   Z: 22.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -12: X=0.25000000 Y=0.25000000 Z=0.75000000
>
>           MULT= 1          ISPLIT= 8
>
> Ti         NPT=  781  R0=0.00005000 RMT=    1.9500   Z: 22.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -13: X=0.25000000 Y=0.75000000 Z=0.75000000
>
>           MULT= 1          ISPLIT= 8
>
> Ti         NPT=  781  R0=0.00005000 RMT=    1.9500   Z: 22.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -14: X=0.75000000 Y=0.25000000 Z=0.75000000
>
>           MULT= 1          ISPLIT= 8
>
> Ti         NPT=  781  R0=0.00005000 RMT=    1.9500   Z: 22.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -15: X=0.75000000 Y=0.75000000 Z=0.25000000
>
>           MULT= 1          ISPLIT= 8
>
> Ti         NPT=  781  R0=0.00005000 RMT=    1.9500   Z: 22.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -16: X=0.75000000 Y=0.75000000 Z=0.75000000
>
>           MULT= 1          ISPLIT= 8
>
> Ti         NPT=  781  R0=0.00005000 RMT=    1.9500   Z: 22.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -17: X=0.25000000 Y=0.25000000 Z=0.00000000
>
>           MULT= 1          ISPLIT= 8
>
> O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -18: X=0.25000000 Y=0.00000000 Z=0.25000000
>
>           MULT= 1          ISPLIT= 8
>
> O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -19: X=0.00000000 Y=0.25000000 Z=0.25000000
>
>           MULT= 1          ISPLIT= 8
>
> O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -20: X=0.75000000 Y=0.25000000 Z=0.00000000
>
>           MULT= 1          ISPLIT= 8
>
> O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -21: X=0.25000000 Y=0.75000000 Z=0.00000000
>
>           MULT= 1          ISPLIT= 8
>
> O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -22: X=0.25000000 Y=0.00000000 Z=0.75000000
>
>           MULT= 1          ISPLIT= 8
>
> O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -23: X=0.75000000 Y=0.00000000 Z=0.25000000
>
>           MULT= 1          ISPLIT= 8
>
> O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -24: X=0.75000000 Y=0.00000000 Z=0.75000000
>
>           MULT= 1          ISPLIT= 8
>
> O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -25: X=0.00000000 Y=0.75000000 Z=0.75000000
>
>           MULT= 1          ISPLIT= 8
>
> O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -26: X=0.00000000 Y=0.25000000 Z=0.75000000
>
>           MULT= 1          ISPLIT= 8
>
> O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -27: X=0.00000000 Y=0.75000000 Z=0.25000000
>
>           MULT= 1          ISPLIT= 8
>
> O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -28: X=0.25000000 Y=0.25000000 Z=0.50000000
>
>           MULT= 1          ISPLIT= 8
>
> O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -29: X=0.25000000 Y=0.75000000 Z=0.50000000
>
>           MULT= 1          ISPLIT= 8
>
> O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -30: X=0.75000000 Y=0.25000000 Z=0.50000000
>
>           MULT= 1          ISPLIT= 8
>
> O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -31: X=0.50000000 Y=0.25000000 Z=0.25000000
>
>           MULT= 1          ISPLIT= 8
>
> O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -32: X=0.50000000 Y=0.25000000 Z=0.75000000
>
>           MULT= 1          ISPLIT= 8
>
> O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -33: X=0.50000000 Y=0.75000000 Z=0.25000000
>
>           MULT= 1          ISPLIT= 8
>
> O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -34: X=0.25000000 Y=0.50000000 Z=0.25000000
>
>           MULT= 1          ISPLIT= 8
>
> O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -35: X=0.25000000 Y=0.50000000 Z=0.75000000
>
>           MULT= 1          ISPLIT= 8
>
> O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -36: X=0.75000000 Y=0.50000000 Z=0.25000000
>
>           MULT= 1          ISPLIT= 8
>
> O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -37: X=0.50000000 Y=0.75000000 Z=0.75000000
>
>           MULT= 1          ISPLIT= 8
>
> O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -38: X=0.75000000 Y=0.50000000 Z=0.75000000
>
>           MULT= 1          ISPLIT= 8
>
> O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -39: X=0.75000000 Y=0.75000000 Z=0.50000000
>
>           MULT= 1          ISPLIT= 8
>
> O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
> ATOM -40: X=0.75000000 Y=0.75000000 Z=0.00000000
>
>           MULT= 1          ISPLIT= 8
>
> O          NPT=  781  R0=0.00010000 RMT=    1.7300   Z:  8.0
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>
>                      0.0000000 1.0000000 0.0000000
>
>                      0.0000000 0.0000000 1.0000000
>
>    1      NUMBER OF SYMMETRY OPERATIONS
>
>  1 0 0 0.00000000
>
>  0 1 0 0.00000000
>
>  0 0 1 0.00000000
>
>        1
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien



-- 
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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