[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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