[Wien] Some problems with afminput
Lei Liu
LLiu at lbl.gov
Wed Mar 28 22:55:56 CEST 2007
Dear Wien users and Prof. Blaha,
It seems that there are still some problems after the SRC_afminput/afminput.f being updated.
I found that for some cases, the error message "equivalent position not found " will exit in .outputafminput file, and the AFM calculation will fail.
Similar errors seem happened in the previous question "[Wjavascript:parent.send('smtp')
Send Message
Sendien] BIG PB in AFMINPUT !!", but there is no answer.
Would anyone please give me some suggestions to solve these errors?
I attact my input files as below.
> I use the version WIEN2k_07.2 compiled with intel ifort
> 9.0 and MKL8.1.
> >
Many thanks,
Lei LIU
.inst file:
Ni 1
Ar 3
3, 2,2.0 N
3, 2,2.0 N
3,-3,3.0 N
3,-3,1.0 N
4,-1,1.0 N
4,-1,1.0 N
Ge 1
Ar 5
3, 2,2.0 N
3, 2,2.0 N
3,-3,3.0 N
3,-3,3.0 N
4,-1,1.0 N
4,-1,1.0 N
4, 1,0.5 N
4, 1,0.5 N
4,-2,0.5 N
4,-2,0.5 N
Ge 2
Ar 5
3, 2,2.0 N
3, 2,2.0 N
3,-3,3.0 N
3,-3,3.0 N
4,-1,1.0 N
4,-1,1.0 N
4, 1,0.5 N
4, 1,0.5 N
4,-2,0.5 N
4,-2,0.5 N
Ge 3
Ar 5
3, 2,2.0 N
3, 2,2.0 N
3,-3,3.0 N
3,-3,3.0 N
4,-1,1.0 N
4,-1,1.0 N
4, 1,0.5 N
4, 1,0.5 N
4,-2,0.5 N
4,-2,0.5 N
Ge 4
Ar 5
3, 2,2.0 N
3, 2,2.0 N
3,-3,3.0 N
3,-3,3.0 N
4,-1,1.0 N
4,-1,1.0 N
4, 1,0.5 N
4, 1,0.5 N
4,-2,0.5 N
4,-2,0.5 N
Ge 5
Ar 5
3, 2,2.0 N
3, 2,2.0 N
3,-3,3.0 N
3,-3,3.0 N
4,-1,1.0 N
4,-1,1.0 N
4, 1,0.5 N
4, 1,0.5 N
4,-2,0.5 N
4,-2,0.5 N
Ni 2
Ar 3
3, 2,2.0 N
3, 2,2.0 N
3,-3,1.0 N
3,-3,3.0 N
4,-1,1.0 N
4,-1,1.0 N
**** End of Input
**** End of Input
.struct file:
NiGe_af
P LATTICE,NONEQUIV.ATOMS: 7111_P-42m
MODE OF CALC=RELA unit=ang
10.695854 10.695854 21.391708 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT=-2
Ni1 NPT= 781 R0=0.00010000 RMT= 2.4400 Z: 28.0
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=0.50000000 Z=0.25000000
MULT= 4 ISPLIT= 8
-2: X=0.50000000 Y=0.00000000 Z=0.75000000
-2: X=0.00000000 Y=0.50000000 Z=0.75000000
-2: X=0.50000000 Y=0.00000000 Z=0.25000000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT=-2
Ge2 NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT=-2
Ge3 NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.25000000 Y=0.25000000 Z=0.12500000
MULT= 4 ISPLIT= 8
-5: X=0.25000000 Y=0.75000000 Z=0.87500000
-5: X=0.75000000 Y=0.75000000 Z=0.12500000
-5: X=0.75000000 Y=0.25000000 Z=0.87500000
Ge4 NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 32.0
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
ATOM -6: X=0.25000000 Y=0.25000000 Z=0.62500000
MULT= 4 ISPLIT= 8
-6: X=0.25000000 Y=0.75000000 Z=0.37500000
-6: X=0.75000000 Y=0.75000000 Z=0.62500000
-6: X=0.75000000 Y=0.25000000 Z=0.37500000
Ge5 NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 32.0
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
ATOM -7: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT=-2
Ni2 NPT= 781 R0=0.00050000 RMT= 2.4400 Z: 28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
8 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
0 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
3
0-1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
4
-1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
5
1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
6
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
7
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
8
.struct_supergroup file
NiGe
P LATTICE,NONEQUIV.ATOMS: 3215_P-43m
MODE OF CALC=RELA unit=ang
10.695854 10.695854 10.695854 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Ni1 NPT= 781 R0=0.00010000 RMT= 2.4400 Z: 28.0
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=0.50000000 Z=0.50000000
MULT= 3 ISPLIT= 2
ATOM 2:X= 0.50000000 Y=0.00000000 Z=0.50000000
ATOM 2:X= 0.50000000 Y=0.50000000 Z=0.00000000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 3: X=0.25000000 Y=0.25000000 Z=0.25000000
MULT= 4 ISPLIT= 2
ATOM 3:X= 0.25000000 Y=0.75000000 Z=0.75000000
ATOM 3:X= 0.75000000 Y=0.75000000 Z=0.25000000
ATOM 3:X= 0.75000000 Y=0.25000000 Z=0.75000000
Ge1 NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 32.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
24 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
More information about the Wien
mailing list