[Wien] LAPW2C stop
Laurence Marks
L-marks at northwestern.edu
Sun Mar 4 20:39:25 CET 2012
N.B., your corrected structure is attached.
On Sun, Mar 4, 2012 at 1:37 PM, Laurence Marks <L-marks at northwestern.edu> wrote:
> 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
--
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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