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
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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