[Wien] question regarding LAPW1 error
tarun maurya
maurya_tarun at rediffmail.com
Tue Nov 20 18:34:45 CET 2007
Resected sir,
I am using WIE2K code to calculate structural and otptical properties of superconducting ZrN. I have taken the lattice constant 4.578A˚ for ZrN with a sodium chloride (B1) structure.
While calculating the band structure I faced a following problem.
What should I do?
LAPW1 - Error
0.000u 0.002s 0:00.14 0.0% 0+0k 0+0io 15pf+0w
IRREP END
0.971u 0.378s 0:01.82 73.6% 0+0k 0+0io 10pf+0w
x lapw2 -band -qtl -c -c
forrtl: severe (24): end-of-file during read, unit 5, file /tarun/work/zrn/zrn.in2c
Image PC Routine Line Source
lapw2c 0821DAC8 Unknown Unknown Unknown
lapw2c 0821C7C0 Unknown Unknown Unknown
lapw2c 081EC8E1 Unknown Unknown Unknown
lapw2c 081C4600 Unknown Unknown Unknown
lapw2c 081C4AD7 Unknown Unknown Unknown
lapw2c 081D5FD6 Unknown Unknown Unknown
lapw2c 080838F7 Unknown Unknown Unknown
lapw2c 0804A98D Unknown Unknown Unknown
libc.so.6 00976E23 Unknown Unknown Unknown
lapw2c 0804A8C1 Unknown Unknown Unknown
0.001u 0.000s 0:00.31 0.0% 0+0k 0+0io 17pf+0w
Commandline: x spaghetti -c
Program input is: ""
number of k-points read in case.vector= 560
ERROR in comprel: cannot find com.rel
0.131u 0.096s 0:00.78 28.2% 0+0k 0+0io 21pf+0w
Following errors have been noticed during running of scf.
dstart.error lapw0.error lapw2.error mixer.error
irrep.error lapw1.error lcore.error
The input structure file is written below
F LATTICE,NONEQUIV.ATOMS: 2225_Fm-3m
MODE OF CALC=RELA
unit=ang
8.651170 8.651170 8.651170 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Zr NPT= 781 R0=0.00001000 RMT= 2.1500 Z: 40.0
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=0.50000000
MULT= 1 ISPLIT= 2
N NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 7.0
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 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
1
1 0 0 0.0000000
0 0-1 0.0000000
0-1 0 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 0-1 0.0000000
0-1 0 0.0000000
4
0 1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.0000000
5
0 0 1 0.0000000
-1 0 0 0.0000000
0-1 0 0.0000000
6
0 1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
7
0 0 1 0.0000000
1 0 0 0.0000000
0-1 0 0.0000000
8
0 1 0 0.0000000
0 0-1 0.0000000
-1 0 0 0.0000000
9
0 0 1 0.0000000
0-1 0 0.0000000
-1 0 0 0.0000000
10
0 1 0 0.0000000
0 0-1 0.0000000
1 0 0 0.0000000
11
0 0 1 0.0000000
0-1 0 0.0000000
1 0 0 0.0000000
12
0-1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.0000000
13
0-1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
14
0 0-1 0.0000000
-1 0 0 0.0000000
0-1 0 0.0000000
15
0 0-1 0.0000000
1 0 0 0.0000000
0-1 0 0.0000000
16
1 0 0 0.0000000
0 1 0 0.0000000
0 0-1 0.0000000
17
-1 0 0 0.0000000
0 1 0 0.0000000
0 0-1 0.0000000
18
1 0 0 0.0000000
0 0 1 0.0000000
0-1 0 0.0000000
19
-1 0 0 0.0000000
0 0 1 0.0000000
0-1 0 0.0000000
20
0-1 0 0.0000000
0 0-1 0.0000000
-1 0 0 0.0000000
21
0 0-1 0.0000000
0-1 0 0.0000000
-1 0 0 0.0000000
22
0-1 0 0.0000000
0 0-1 0.0000000
1 0 0 0.0000000
23
0 0-1 0.0000000
0-1 0 0.0000000
1 0 0 0.0000000
24
0 0 1 0.0000000
0 1 0 0.0000000
-1 0 0 0.0000000
25
0 1 0 0.0000000
0 0 1 0.0000000
-1 0 0 0.0000000
26
0 0 1 0.0000000
0 1 0 0.0000000
1 0 0 0.0000000
27
0 1 0 0.0000000
0 0 1 0.0000000
1 0 0 0.0000000
28
1 0 0 0.0000000
0 0-1 0.0000000
0 1 0 0.0000000
29
-1 0 0 0.0000000
0 0-1 0.0000000
0 1 0 0.0000000
30
1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
31
-1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
32
0 0 1 0.0000000
-1 0 0 0.0000000
0 1 0 0.0000000
33
0 0 1 0.0000000
1 0 0 0.0000000
0 1 0 0.0000000
34
0 1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
35
0 1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.0000000
36
0 0-1 0.0000000
0 1 0 0.0000000
-1 0 0 0.0000000
37
0-1 0 0.0000000
0 0 1 0.0000000
-1 0 0 0.0000000
38
0 0-1 0.0000000
0 1 0 0.0000000
1 0 0 0.0000000
39
0-1 0 0.0000000
0 0 1 0.0000000
1 0 0 0.0000000
40
0 0-1 0.0000000
-1 0 0 0.0000000
0 1 0 0.0000000
41
0-1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
42
0 0-1 0.0000000
1 0 0 0.0000000
0 1 0 0.0000000
43
0-1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.0000000
44
1 0 0 0.0000000
0 0 1 0.0000000
0 1 0 0.0000000
45
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
46
-1 0 0 0.0000000
0 0 1 0.0000000
0 1 0 0.0000000
47
-1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
48
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