[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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