[Wien] supercell calculations
Pooja Rana
pooja_fizix at ymail.com
Tue May 24 11:15:29 CEST 2011
Respected Prof. Blaha,
During the supercell calculations, scf stops with an error in lapw1
'SELECT' - no energy limits found for L= 2
'SELECT' - E-bottom -200.00000 E-top -200.00000
The structure file of the considered system is given as,
ZnS
F LATTICE,NONEQUIV.ATOMS: 5225_Fm-3m
MODE OF CALC=RELA unit=bohr
19.235530 19.235530 19.235530 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Zn1 NPT= 781 R0=0.00010000 RMT= 2.4000 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=0.00000000 Y=0.25000000 Z=0.25000000
MULT= 6 ISPLIT= 8
-2: X=0.75000000 Y=0.00000000 Z=0.25000000
-2: X=0.25000000 Y=0.00000000 Z=0.25000000
-2: X=0.00000000 Y=0.75000000 Z=0.25000000
-2: X=0.25000000 Y=0.75000000 Z=0.00000000
-2: X=0.25000000 Y=0.25000000 Z=0.00000000
Zn2 NPT= 781 R0=0.00010000 RMT= 2.4000 Z: 30.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
-0.7071068 0.0000000 0.7071068
0.7071068 0.0000000 0.7071068
ATOM 3: X=0.25000000 Y=0.25000000 Z=0.25000000
MULT= 2 ISPLIT= 2
3: X=0.75000000 Y=0.75000000 Z=0.75000000
S 3 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 16.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.25000000 Y=0.00000000 Z=0.00000000
MULT= 6 ISPLIT=-2
-4: X=0.75000000 Y=0.00000000 Z=0.00000000
-4: X=0.00000000 Y=0.25000000 Z=0.00000000
-4: X=0.00000000 Y=0.75000000 Z=0.00000000
-4: X=0.00000000 Y=0.00000000 Z=0.25000000
-4: X=0.00000000 Y=0.00000000 Z=0.75000000
S 4 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 16.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
ATOM -5: X=0.75000000 Y=0.00000000 Z=0.00000000
MULT= 6 ISPLIT=-2
-5: X=0.25000000 Y=0.00000000 Z=0.00000000
-5: X=0.00000000 Y=0.75000000 Z=0.00000000
-5: X=0.00000000 Y=0.25000000 Z=0.00000000
-5: X=0.00000000 Y=0.00000000 Z=0.75000000
-5: X=0.00000000 Y=0.00000000 Z=0.25000000
Se5 NPT= 781 R0=0.00010000 RMT= 2.2500 Z: 34.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000
48 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
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
3
-1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
4
0 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
5
0 0 1 0.00000000
-1 0 0 0.00000000
0-1 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
0 1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
9
0 0 1 0.00000000
0-1 0 0.00000000
-1 0 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
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
13
0-1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
14
0 0-1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
15
0 0-1 0.00000000
1 0 0 0.00000000
0-1 0 0.00000000
16
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
17
-1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
18
1 0 0 0.00000000
0 0 1 0.00000000
0-1 0 0.00000000
19
-1 0 0 0.00000000
0 0 1 0.00000000
0-1 0 0.00000000
20
0-1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
21
0 0-1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
22
0-1 0 0.00000000
0 0-1 0.00000000
1 0 0 0.00000000
23
0 0-1 0.00000000
0-1 0 0.00000000
1 0 0 0.00000000
24
0 0 1 0.00000000
0 1 0 0.00000000
-1 0 0 0.00000000
25
0 1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
26
0 0 1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
27
0 1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
28
1 0 0 0.00000000
0 0-1 0.00000000
0 1 0 0.00000000
29
-1 0 0 0.00000000
0 0-1 0.00000000
0 1 0 0.00000000
30
1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
31
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
32
0 0 1 0.00000000
-1 0 0 0.00000000
0 1 0 0.00000000
33
0 0 1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
34
0 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
35
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
36
0 0-1 0.00000000
0 1 0 0.00000000
-1 0 0 0.00000000
37
0-1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
38
0 0-1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
39
0-1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
40
0 0-1 0.00000000
-1 0 0 0.00000000
0 1 0 0.00000000
41
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
42
0 0-1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
43
0-1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
44
1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
45
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
46
-1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
47
-1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
48
Please suggest me how to rectify the problem,
with many thanks and kind regards,
Pooja Rana
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