[Wien] Problem at dstart
bayarr temuujin
fox_temuujin at yahoo.com
Wed Dec 10 03:14:01 CET 2014
Dear wien2k users,
I have a problem, when i run dstart:
At line 132 of file init.F (unit = 81, file = 'CuFe2O4.rsp')
Fortran runtime error: End of file
0.0u 0.0s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
error: command /home/temuujin/Desktop/Wien2K/dstart dstart.def failed
my structer:
CuFe2O4
F LATTICE,NONEQUIV.ATOMS: 3227_Fd-3m
MODE OF CALC=RELA unit=ang
15.235923 15.235923 15.235923 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 4 ISPLIT= 4
-1: X=0.00000000 Y=0.25000000 Z=0.25000000
-1: X=0.25000000 Y=0.25000000 Z=0.00000000
-1: X=0.25000000 Y=0.00000000 Z=0.25000000
Cu NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 29.0
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503
0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000 0.5773503
ATOM 2: X=0.62500000 Y=0.62500000 Z=0.62500000
MULT= 2 ISPLIT= 2
2: X=0.37500000 Y=0.37500000 Z=0.37500000
Fe NPT= 781 R0=0.00005000 RMT= 0.1600 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.38672200 Y=0.38672200 Z=0.38672200
MULT= 8 ISPLIT= 4
-3: X=0.61327800 Y=0.61327800 Z=0.61327800
-3: X=0.61327800 Y=0.63672200 Z=0.63672200
-3: X=0.38672200 Y=0.86327800 Z=0.86327800
-3: X=0.86327800 Y=0.86327800 Z=0.38672200
-3: X=0.63672200 Y=0.63672200 Z=0.61327800
-3: X=0.63672200 Y=0.61327800 Z=0.63672200
-3: X=0.86327800 Y=0.38672200 Z=0.86327800
O NPT= 781 R0=0.00010000 RMT= 0.1400 Z: 8.0
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503
0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000 0.5773503
48 NUMBER OF SYMMETRY OPERATIONS
Please help me out,Best regards,
Temuujin Bayaraa
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