The file case.struct defines the structure and is the main input file used in all programs. We provide several examples in the subdirectory
./example_struct_file
If you are using the ``Struct Generator'' from the graphical user interface WIEN in a BOX, you don't have to bother with this file directly! However, the description of the fields of the input mask can be found here.
Note: If you are changing this file manually, please note that this is a formatted file and the proper column positions of the characters are important! Use REPLACE instead of DELETE and INSERT during edit!
We start the description of this file with an abridged example for rutile TiO2 (adding line numbers):
--------------------- top of file ---------------------line # Titaniumdioxide TiO2 (rutile): u=0.305 1 P LATTICE,NONEQUIV. ATOMS: 2 2 MODE OF CALC=RELA 3 8.6817500 8.6817500 5.5916100 90. 90. 90. 4 ATOM= -1: X= 0.0000000 Y= 0.0000000 Z= 0.0000000 5 MULT= 2 ISPLIT= 8 6 ATOM= -1: X= 0.5000000 Y= 0.5000000 Z= 0.5000000 Titanium NPT= 781 R0=.000022391 RMT=2.00000000 Z:22.0 7 LOCAL ROT MATRIX: -.7071068 0.7071068 0.0000000 8 0.7071068 0.7071068 0.0000000 9 0.0000000 0.0000000 1.0000000 10 ATOM= -2: X= 0.3050000 Y= 0.3050000 Z= 0.0000000 MULT= 4 ISPLIT= 8 ATOM= -2: X= 0.6950000 Y= 0.6950000 Z= 0.0000000 ATOM= -2: X= 0.8050000 Y= 0.1950000 Z= 0.5000000 ATOM= -2: X= 0.1950000 Y= 0.8050000 Z= 0.5000000 Oxygen NPT= 781 R0=.000017913 RMT=1.60000000 Z: 8.0 LOCAL ROT MATRIX: 0.0000000 -.7071068 0.7071068 0.0000000 0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 16 SYMMETRY OPERATIONS: 11 1 0 0 0.00 12 0 1 0 0.00 13 0 0 1 0.00 14 1 15 1 0 0 0.00 0 1 0 0.00 0 0-1 0.00 2 ........ 15 0 1 0 0.50 -1 0 0 0.50 0 0 1 0.50 16 ------------------ bottom of file ---------------------------
Interpretive comments on this file are as follows.