[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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