[Wien] Octave fails to read the structure file

Oleg Rubel rubel at Physik.Uni-Marburg.de
Mon Apr 28 14:18:55 CEST 2008


Dear Wien2k Users,

I have a problem with reading a simple structure file of 2-atom zinc 
blende GaAs using octave. The structure file is attached and seems to be 
OK. Moreover, I can read other structure files (N2 molecule or some 
surfaces) without problems. Here is the error message:

     octave2.9:1> version
     ans = 2.9.9
     octave2.9:2> s=loadstruct("GaAs2.struct")
     forrtl: severe (64): input conversion error, unit 20, file /home/rubel/wien_work/GaAs2/RKMAX_8.0_RMT_2.0_LDA/GaAs2/GaAs2.struct
     Image              PC                Routine            Line        Source
     readwrite          000000000047CA3E  Unknown               Unknown  Unknown
     readwrite          000000000047BC3A  Unknown               Unknown  Unknown
     readwrite          000000000043CC2A  Unknown               Unknown  Unknown
     readwrite          0000000000414542  Unknown               Unknown  Unknown
     readwrite          0000000000413B5E  Unknown               Unknown  Unknown
     readwrite          0000000000425F01  Unknown               Unknown  Unknown
     readwrite          0000000000407170  Unknown               Unknown  Unknown
     readwrite          000000000040A3AB  Unknown               Unknown  Unknown
     readwrite          0000000000403062  Unknown               Unknown  Unknown
     libc.so.6          00002B28B22C94CA  Unknown               Unknown  Unknown
     readwrite          0000000000402FAA  Unknown               Unknown  Unknown
     error: load: unable to open input file `struct.read'
     error: called from `loadstruct' in file `/home/rubel/WIEN2k_v08.mkl_10_mpi/SRC_structeditor/bin/loadstruct.m'
     error: evaluating assignment expression near line 2, column 2

Do you have an idea what goes wrong? Can anyone reproduce the error?

Thank you in advance

Oleg Rubel

===========================
Faculty of Physics
Philipps University Marburg
-------------- next part --------------
GaAs                                                                           
F   LATTICE,NONEQUIV.ATOMS:  2                                                 
MODE OF CALC=RELA unit=bohr                                                    
  10.78397  10.78397  10.78397  90.00000  90.00000  90.00000
ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000                               
          MULT= 1          ISPLIT= 2                                           
Ga         NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 31.0                   
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= 2                                           
As         NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 33.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000                             
                     0.0000000 1.0000000 0.0000000                             
                     0.0000000 0.0000000 1.0000000                             
  24      NUMBER OF SYMMETRY OPERATIONS                                        
 1 0 0 0.00000000                                                              
 0-1 0 0.00000000                                                              
 0 0-1 0.00000000                                                              
       1                                                                       
 1 0 0 0.00000000                                                              
 0 0-1 0.00000000                                                              
 0-1 0 0.00000000                                                              
       2                                                                       
 0 1 0 0.00000000                                                              
-1 0 0 0.00000000                                                              
 0 0-1 0.00000000                                                              
       3                                                                       
 0 0 1 0.00000000                                                              
-1 0 0 0.00000000                                                              
 0-1 0 0.00000000                                                              
       4                                                                       
 0 1 0 0.00000000                                                              
 0 0-1 0.00000000                                                              
-1 0 0 0.00000000                                                              
       5                                                                       
 0 0 1 0.00000000                                                              
 0-1 0 0.00000000                                                              
-1 0 0 0.00000000                                                              
       6                                                                       
 0-1 0 0.00000000                                                              
 1 0 0 0.00000000                                                              
 0 0-1 0.00000000                                                              
       7                                                                       
 0 0-1 0.00000000                                                              
 1 0 0 0.00000000                                                              
 0-1 0 0.00000000                                                              
       8                                                                       
-1 0 0 0.00000000                                                              
 0 1 0 0.00000000                                                              
 0 0-1 0.00000000                                                              
       9                                                                       
-1 0 0 0.00000000                                                              
 0 0 1 0.00000000                                                              
 0-1 0 0.00000000                                                              
      10                                                                       
 0-1 0 0.00000000                                                              
 0 0-1 0.00000000                                                              
 1 0 0 0.00000000                                                              
      11                                                                       
 0 0-1 0.00000000                                                              
 0-1 0 0.00000000                                                              
 1 0 0 0.00000000                                                              
      12                                                                       
 0 0 1 0.00000000                                                              
 0 1 0 0.00000000                                                              
 1 0 0 0.00000000                                                              
      13                                                                       
 0 1 0 0.00000000                                                              
 0 0 1 0.00000000                                                              
 1 0 0 0.00000000                                                              
      14                                                                       
-1 0 0 0.00000000                                                              
 0 0-1 0.00000000                                                              
 0 1 0 0.00000000                                                              
      15                                                                       
-1 0 0 0.00000000                                                              
 0-1 0 0.00000000                                                              
 0 0 1 0.00000000                                                              
      16                                                                       
 0 0 1 0.00000000                                                              
 1 0 0 0.00000000                                                              
 0 1 0 0.00000000                                                              
      17                                                                       
 0 1 0 0.00000000                                                              
 1 0 0 0.00000000                                                              
 0 0 1 0.00000000                                                              
      18                                                                       
 0 0-1 0.00000000                                                              
 0 1 0 0.00000000                                                              
-1 0 0 0.00000000                                                              
      19                                                                       
 0-1 0 0.00000000                                                              
 0 0 1 0.00000000                                                              
-1 0 0 0.00000000                                                              
      20                                                                       
 0 0-1 0.00000000                                                              
-1 0 0 0.00000000                                                              
 0 1 0 0.00000000                                                              
      21                                                                       
 0-1 0 0.00000000                                                              
-1 0 0 0.00000000                                                              
 0 0 1 0.00000000                                                              
      22                                                                       
 1 0 0 0.00000000                                                              
 0 0 1 0.00000000                                                              
 0 1 0 0.00000000                                                              
      23                                                                       
 1 0 0 0.00000000                                                              
 0 1 0 0.00000000                                                              
 0 0 1 0.00000000                                                              
      24                                                                       


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