[Wien] my strut and in1 file

[Tarik Ouahrani]

Thanks very much
 
case.struct
Title 
B LATTICE,NONEQUIV.ATOMS: 3122_I-42d 
MODE OF CALC=RELA unit=ang 
12.198859 12.198859 24.105797 90.000000 90.000000 90.000000 
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 2 ISPLIT=-2
-1: X=0.00000000 Y=0.50000000 Z=0.25000000
Zn NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 30.0 
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 2 ISPLIT=-2
-2: X=0.50000000 Y=0.00000000 Z=0.25000000
Hg NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 80.0 
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.22660000 Y=0.25000000 Z=0.12500000
MULT= 4 ISPLIT= 8
-3: X=0.25000000 Y=0.77340000 Z=0.87500000
-3: X=0.77340000 Y=0.75000000 Z=0.12500000
-3: X=0.75000000 Y=0.22660000 Z=0.87500000
Te NPT= 781 R0=0.00001000 RMT= 2.2300 Z: 52.0 
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
8 NUMBER OF SYMMETRY OPERATIONS
0-1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
1
0 1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.0000000
2
-1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
3
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
4
-1 0 0 0.0000000
0 1 0 0.5000000
0 0-1 0.2500000
5
1 0 0 0.0000000
0-1 0 0.5000000
0 0-1 0.2500000
6
0 1 0 0.0000000
1 0 0 0.5000000
0 0 1 0.2500000
7
0-1 0 0.0000000
-1 0 0 0.5000000
0 0 1 0.2500000
8
 case.in1

WFFIL (WFPRI, SUPWF)
8.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
2 0.30 0.010 CONT 1
0 0.30 0.000 CONT 1
0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
1 0.30 0.000 CONT 1
1 -4.23 0.005 STOP 1
2 0.30 0.010 CONT 1
0 0.30 0.000 CONT 1
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
2 -2.70 0.010 CONT 1
2 0.30 0.000 CONT 1
0 -0.84 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -7.0 2.5 emin/emax window
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