[Wien] [SPAM?] lapw2-error with wien2k_03

[mengqiu cai]

Dear wien user and author:

      I am a wien user with Wien2k_03 version. The system is Redhet 8.0 with PGI complier.   I encounter a error n lapw2 when I run the code with TiO2 example.

 LAPW0 END

 LAPW1 END

PGFIO-F-231/formatted read/unit=1002/error on data conversion.

 File name = ./TiO2.help032    formatted, sequential access   record = 1565

 In source file outp.f, at line number 181

Who have the same problem? 

Thank you in advance!

                                                              your sincerely

The TiO2.struct file is generated by w2web as followed:

 

 TiO2                                                                           
P   LATTICE,NONEQUIV.ATOMS:  2136_P42/mnm                                      
MODE OF CALC=RELA unit=bohr                                                    
  8.682000  8.682000  8.682000 90.000000 90.000000 90.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT= 8
      -1: X=0.50000000 Y=0.50000000 Z=0.50000000
Ti         NPT=  781  R0=0.00010000 RMT=    2.0000   Z: 22.0                   
LOCAL ROT MATRIX:    0.7071068 0.7071068 0.0000000
                    -0.7071068 0.7071068 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.30000000 Y=0.30000000 Z=0.00000000
          MULT= 4          ISPLIT= 8
      -2: X=0.70000000 Y=0.70000000 Z=0.00000000
      -2: X=0.20000000 Y=0.80000000 Z=0.50000000
      -2: X=0.80000000 Y=0.20000000 Z=0.50000000
O          NPT=  781  R0=0.00010000 RMT=    1.6000   Z:  8.0                   
LOCAL ROT MATRIX:    0.0000000-0.7071068 0.7071068
                     0.0000000 0.7071068 0.7071068
                    -1.0000000 0.0000000 0.0000000
  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
 0 1 0 0.0000000
 1 0 0 0.0000000
 0 0-1 0.0000000
       5
 0 1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.0000000
       6
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0-1 0.0000000
       7
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       8
 0 1 0 0.5000000
-1 0 0 0.5000000
 0 0 1 0.5000000
       9
 0-1 0 0.5000000
 1 0 0 0.5000000
 0 0-1 0.5000000
      10
 0-1 0 0.5000000
 1 0 0 0.5000000
 0 0 1 0.5000000
      11
-1 0 0 0.5000000
 0 1 0 0.5000000
 0 0-1 0.5000000
      12
-1 0 0 0.5000000
 0 1 0 0.5000000
 0 0 1 0.5000000
      13
 1 0 0 0.5000000
 0-1 0 0.5000000
 0 0-1 0.5000000
      14
 1 0 0 0.5000000
 0-1 0 0.5000000
 0 0 1 0.5000000
      15
 0 1 0 0.5000000
-1 0 0 0.5000000
 0 0-1 0.5000000
      16









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