[Wien] Error in LAPW1
Antônio Vanbderlei dos Santos
vandao at urisan.tche.br
Mon Mar 26 22:08:46 CEST 2012
Dear users
I'm with sequinte error: Could someone help me
Error in LAPW1
'INILPW' - can't open unit: 10
'INILPW' - filename: /mnfe3.vectorup
'INILPW' - status: unknown form: unformatted
'LAPW1' - INILPW aborted unsuccessfully.
when you run the following structure.
Mn3Fe
P LATTICE,NONEQUIV.ATOMS: 2221_Pm-3m
MODE OF CALC=RELA unit=bohr
6.331430 6.331430 6.331430 90.000000 90.000000 90.000000
ATOM -1: X=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 3 ISPLIT=-2
-1: X=0.00000000 Y=0.50000000 Z=0.50000000
-1: X=0.50000000 Y=0.00000000 Z=0.50000000
Mn1 NPT= 781 R0=0.00005000 RMT= 2.2300 Z: 25.0
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=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Fe1 NPT= 781 R0=0.00005000 RMT= 2.2300 Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
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
0-1 0 0.00000000
0 0 1 0.00000000
2
-1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
3
1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
4
0 0 1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
5
0 0 1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
6
0 0-1 0.00000000
-1 0 0 0.00000000
0 1 0 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
0-1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
10
0 1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
11
0-1 0 0.00000000
0 0-1 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 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
15
0-1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
16
1 0 0 0.00000000
0 0 1 0.00000000
0-1 0 0.00000000
17
-1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 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 0 1 0.00000000
0 1 0 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 0-1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
23
0 0-1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
24
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
25
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
26
1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
27
-1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
28
0 0-1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
29
0 0-1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
30
0 0 1 0.00000000
1 0 0 0.00000000
0-1 0 0.00000000
31
0 0 1 0.00000000
-1 0 0 0.00000000
0 1 0 0.00000000
32
0-1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
33
0 1 0 0.00000000
0 0-1 0.00000000
1 0 0 0.00000000
34
0-1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
35
0 1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
36
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
37
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
38
0-1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
39
0 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
40
-1 0 0 0.00000000
0 0-1 0.00000000
0 1 0 0.00000000
41
1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
42
1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
43
-1 0 0 0.00000000
0 0 1 0.00000000
0-1 0 0.00000000
44
0 0-1 0.00000000
0-1 0 0.00000000
1 0 0 0.00000000
45
0 0-1 0.00000000
0 1 0 0.00000000
-1 0 0 0.00000000
46
0 0 1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
47
0 0 1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
48
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