[Wien] LAPW2C stop
Zahia Aboub
aboubz at yahoo.com
Sat Mar 3 10:07:10 CET 2012
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
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