[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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