[Wien] 'DSTART'error
fatemeh.mirjani
f_mirjani at ph.iut.ac.ir
Sat Oct 18 16:03:50 CEST 2008
I didn't changed the format of struct. only after structGen and before runnig initialization I entered 1 and 2 for Si such as this:
Title
F LATTICE,NONEQUIV.ATOMS: 2
MODE OF CALC=RELA unit=bohr
10.200000 10.200000 10.200000 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Si1 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 14.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.25000000 Y=0.25000000 Z=0.25000000
MULT= 1 ISPLIT= 0
Si2 NPT= 781 R0=0.00050000 RMT= 2.0000 Z: 14.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0 NUMBER OF SYMMETRY OPERATIONS
I don't understand where have I made a mistake?
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