[Wien] heavy element

[xietian]

Dear All,
     I am sorry, I use a wrong unit for crystall parameters.
  ----- Original Message ----- 
  From: xietian
  To: wien at zeus.theochem.tuwien.ac.at
  Sent: Tuesday, August 09, 2005 7:39 PM
  Subject: [Wien] heavy element


  Dear Wien Users:
          Does anybody have experience for heavy element calculation?
          I followed those instructions in both FAQ and diget(change
parameters in input files), but the error remains: `Select
error...........................`

         The ErB4.struct file is as follows:

  ErB4
  P   LATTICE,NONEQUIV.ATOMS:  4127_P4/mbm
  MODE OF CALC=RELA unit=bohr
    7.071000  7.071000  4.000000 90.000000 90.000000 90.000000
  ATOM  -1: X=0.31830000 Y=0.81830000 Z=0.00000000
            MULT= 4          ISPLIT= 8
        -1: X=0.68170000 Y=0.18170000 Z=0.00000000
        -1: X=0.18170000 Y=0.31830000 Z=0.00000000
        -1: X=0.81830000 Y=0.68170000 Z=0.00000000
  Er1        NPT=  781  R0=0.00001000 RMT=    1.8000   Z: 68.0
  LOCAL ROT MATRIX:    0.0000000-0.7071068 0.7071068
                       0.0000000 0.7071068 0.7071068
                      -1.0000000 0.0000000 0.0000000
  ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.20310000
            MULT= 4          ISPLIT=-2
        -2: X=0.00000000 Y=0.00000000 Z=0.79690000
        -2: X=0.50000000 Y=0.50000000 Z=0.20310000
        -2: X=0.50000000 Y=0.50000000 Z=0.79690000
  B 1        NPT=  781  R0=0.00010000 RMT=    0.7000   Z:  5.0
  LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                       0.0000000 1.0000000 0.0000000
                       0.0000000 0.0000000 1.0000000
  ATOM  -3: X=0.08590000 Y=0.58590000 Z=0.50000000
            MULT= 4          ISPLIT= 8
        -3: X=0.91410000 Y=0.41410000 Z=0.50000000
        -3: X=0.41410000 Y=0.08590000 Z=0.50000000
        -3: X=0.58590000 Y=0.91410000 Z=0.50000000
  B 2        NPT=  781  R0=0.00010000 RMT=    0.7000   Z:  5.0
  LOCAL ROT MATRIX:    0.0000000-0.7071068 0.7071068
                       0.0000000 0.7071068 0.7071068
                      -1.0000000 0.0000000 0.0000000
  ATOM  -4: X=0.17670000 Y=0.03820000 Z=0.50000000
            MULT= 8          ISPLIT= 8
        -4: X=0.82330000 Y=0.96180000 Z=0.50000000
        -4: X=0.96180000 Y=0.17670000 Z=0.50000000
        -4: X=0.03820000 Y=0.82330000 Z=0.50000000
        -4: X=0.32330000 Y=0.53820000 Z=0.50000000
        -4: X=0.67670000 Y=0.46180000 Z=0.50000000
        -4: X=0.46180000 Y=0.32330000 Z=0.50000000
        -4: X=0.53820000 Y=0.67670000 Z=0.50000000
  B 3        NPT=  781  R0=0.00010000 RMT=    0.7000   Z:  5.0
  LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                       0.0000000 1.0000000 0.0000000
                       0.0000000 0.0000000 1.0000000
    16      NUMBER OF SYMMETRY OPERATIONS
   1 0 0 0.0000000
   0 1 0 0.0000000
   0 0 1 0.0000000
         1
  -1 0 0 0.0000000
   0-1 0 0.0000000
   0 0 1 0.0000000
         2
   0-1 0 0.0000000
   1 0 0 0.0000000
   0 0 1 0.0000000
         3
   0 1 0 0.0000000
  -1 0 0 0.0000000
   0 0 1 0.0000000
         4
  -1 0 0 0.5000000
   0 1 0 0.5000000
   0 0-1 0.0000000
         5
   1 0 0 0.5000000
   0-1 0 0.5000000
   0 0-1 0.0000000
         6
   0 1 0 0.5000000
   1 0 0 0.5000000
   0 0-1 0.0000000
         7
   0-1 0 0.5000000
  -1 0 0 0.5000000
   0 0-1 0.0000000
         8
  -1 0 0 0.0000000
   0-1 0 0.0000000
   0 0-1 0.0000000
         9
   1 0 0 0.0000000
   0 1 0 0.0000000
   0 0-1 0.0000000
        10
   0 1 0 0.0000000
  -1 0 0 0.0000000
   0 0-1 0.0000000
        11
   0-1 0 0.0000000
   1 0 0 0.0000000
   0 0-1 0.0000000
        12
   1 0 0 0.5000000
   0-1 0 0.5000000
   0 0 1 0.0000000
        13
  -1 0 0 0.5000000
   0 1 0 0.5000000
   0 0 1 0.0000000
        14
   0-1 0 0.5000000
  -1 0 0 0.5000000
   0 0 1 0.0000000
        15
   0 1 0 0.5000000
   1 0 0 0.5000000
   0 0 1 0.0000000
        16


                                                         Sincerely yours,

T. Xie


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