[Wien] ROTDEF - Error found in AFM calculations
Lei Liu
LLiu at lbl.gov
Mon Apr 23 02:30:09 CEST 2007
Dear Wien users,
I found ROTDEF - Error may exit during AFM calculations for quite some structures. It bore me so much that I have to report the error again.
Could anyone please give me some suggestions or try such structures in your system? Your help would be highly appreciated.
The normal error message is something like, after I run runafm_lapw:
'ROTDEF' - no symmetry operation found.
'ROTDEF' - for jatom, index 514
'ROTDEF' - atomposition of jatom 0.5000000 0.5000000 0.5000000
'ROTDEF' - atomposition of index 0.0000000 0.0000000 0.5000000
I attact my input files of two test models as below. I use the version WIEN2k_07.2 compiled with intel ifort 9.0 and MKL8.1.
Many thanks,
Lei LIU
.struct file
test3-afm
P LATTICE,NONEQUIV.ATOMS: 11 115 P-4m2
MODE OF CALC=RELA unit=bohr
15.119510 15.119510 22.676714 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 5
Cu1 NPT= 781 R0=0.00005000 RMT= 2.4900 Z: 29.0
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= 5
Cu2 NPT= 781 R0=0.00005000 RMT= 2.4900 Z: 29.0
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=0.75000000
MULT= 8 ISPLIT= 5
3: X=0.75000000 Y=0.75000000 Z=0.75000000
3: X=0.25000000 Y=0.75000000 Z=0.25000000
3: X=0.75000000 Y=0.25000000 Z=0.25000000
3: X=0.25000000 Y=0.75000000 Z=0.75000000
3: X=0.75000000 Y=0.25000000 Z=0.75000000
3: X=0.25000000 Y=0.25000000 Z=0.25000000
3: X=0.75000000 Y=0.75000000 Z=0.25000000
Zn1 NPT= 781 R0=0.00005000 RMT= 2.4900 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 4: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 2 ISPLIT= 5
4: X=0.00000000 Y=0.50000000 Z=0.00000000
Zn2 NPT= 781 R0=0.00005000 RMT= 2.4900 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 5: X=0.00000000 Y=0.50000000 Z=0.50000000
MULT= 2 ISPLIT= 5
5: X=0.50000000 Y=0.00000000 Z=0.50000000
Zn3 NPT= 781 R0=0.00005000 RMT= 2.4900 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 6: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 5
Zn4 NPT= 781 R0=0.00005000 RMT= 2.4900 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 7: X=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 5
Zn5 NPT= 781 R0=0.00005000 RMT= 2.4900 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 8: X=0.75000000 Y=0.00000000 Z=0.12500000
MULT= 4 ISPLIT= 5
8: X=0.25000000 Y=0.00000000 Z=0.12500000
8: X=0.00000000 Y=0.25000000 Z=0.87500000
8: X=0.00000000 Y=0.75000000 Z=0.87500000
S 1 NPT= 781 R0=0.00010000 RMT= 2.2100 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 9: X=0.25000000 Y=0.50000000 Z=0.62500000
MULT= 4 ISPLIT= 5
9: X=0.75000000 Y=0.50000000 Z=0.62500000
9: X=0.50000000 Y=0.75000000 Z=0.37500000
9: X=0.50000000 Y=0.25000000 Z=0.37500000
S 2 NPT= 781 R0=0.00010000 RMT= 2.2100 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 10: X=0.50000000 Y=0.25000000 Z=0.87500000
MULT= 4 ISPLIT= 5
10: X=0.50000000 Y=0.75000000 Z=0.87500000
10: X=0.25000000 Y=0.50000000 Z=0.12500000
10: X=0.75000000 Y=0.50000000 Z=0.12500000
S 3 NPT= 781 R0=0.00010000 RMT= 2.2100 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 11: X=0.00000000 Y=0.75000000 Z=0.37500000
MULT= 4 ISPLIT= 5
11: X=0.00000000 Y=0.25000000 Z=0.37500000
11: X=0.75000000 Y=0.00000000 Z=0.62500000
11: X=0.25000000 Y=0.00000000 Z=0.62500000
S 4 NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 16.0
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 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
1
-1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
2
0 1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.0000000
3
0-1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
4
1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
5
-1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
6
0 1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
7
0-1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.0000000
8
.struct_supergroup
test3
B LATTICE,NONEQUIV.ATOMS: 6 119 I-4m2
MODE OF CALC=RELA unit=bohr
15.119510 15.119510 22.676714 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 5
Cu1 NPT= 781 R0=0.00005000 RMT= 2.4900 Z: 29.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.25000000 Y=0.25000000 Z=0.75000000
MULT= 4 ISPLIT= 5
2: X=0.75000000 Y=0.75000000 Z=0.75000000
2: X=0.25000000 Y=0.75000000 Z=0.25000000
2: X=0.75000000 Y=0.25000000 Z=0.25000000
Zn1 NPT= 781 R0=0.00005000 RMT= 2.4900 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 3: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 2 ISPLIT= 5
3: X=0.00000000 Y=0.50000000 Z=0.00000000
Zn2 NPT= 781 R0=0.00005000 RMT= 2.4900 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 4: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 5
Zn3 NPT= 781 R0=0.00005000 RMT= 2.4900 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 5: X=0.75000000 Y=0.00000000 Z=0.12500000
MULT= 4 ISPLIT= 5
5: X=0.25000000 Y=0.00000000 Z=0.12500000
5: X=0.00000000 Y=0.25000000 Z=0.87500000
5: X=0.00000000 Y=0.75000000 Z=0.87500000
S 1 NPT= 781 R0=0.00010000 RMT= 2.2100 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 6: X=0.50000000 Y=0.25000000 Z=0.87500000
MULT= 4 ISPLIT= 5
6: X=0.50000000 Y=0.75000000 Z=0.87500000
6: X=0.25000000 Y=0.50000000 Z=0.12500000
6: X=0.75000000 Y=0.50000000 Z=0.12500000
S 2 NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 16.0
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 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
1
-1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
2
0 1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.0000000
3
0-1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
4
1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
5
-1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
6
0 1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
7
0-1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.0000000
8
.inclmcopy_st.
6 NUMBER of ATOMS to CHANGE
1 2 INTERCHANGE these ATOMS
1.00000000000 0.00000000000 0.00000000000 1 0 0 0.00000000 SYMMETRY OPERATION
0.00000000000 1.00000000000 0.00000000000 0 1 0 0.00000000
0.00000000000 0.00000000000 1.00000000000 0 0 1 0.00000000
0 NUMBER of LM to CHANGE SIGN
3 3 INTERCHANGE these ATOMS
0.00000000000 -1.00000000000 0.00000000000 0 -1 0 0.00000000 SYMMETRY OPERATION
-1.00000000000 0.00000000000 0.00000000000 -1 0 0 0.00000000
0.00000000000 0.00000000000 -1.00000000000 0 0 -1 0.00000000
36 NUMBER of LM to CHANGE SIGN
1 0 1 0 -1.00
1 1 -1 1 -1.00
-1 1 1 1 -1.00
2 1 -2 1 1.00
-2 1 2 1 1.00
2 2 2 2 -1.00
3 0 3 0 -1.00
3 1 -3 1 -1.00
-3 1 3 1 -1.00
-3 2 -3 2 -1.00
3 3 -3 3 1.00
-3 3 3 3 1.00
4 1 -4 1 1.00
-4 1 4 1 1.00
4 2 4 2 -1.00
4 3 -4 3 -1.00
-4 3 4 3 -1.00
-4 4 -4 4 -1.00
5 0 5 0 -1.00
5 1 -5 1 -1.00
-5 1 5 1 -1.00
-5 2 -5 2 -1.00
5 3 -5 3 1.00
-5 3 5 3 1.00
5 4 5 4 -1.00
5 5 -5 5 -1.00
-5 5 5 5 -1.00
6 1 -6 1 1.00
-6 1 6 1 1.00
6 2 6 2 -1.00
6 3 -6 3 -1.00
-6 3 6 3 -1.00
-6 4 -6 4 -1.00
6 5 -6 5 1.00
-6 5 6 5 1.00
6 6 6 6 -1.00
4 5 INTERCHANGE these ATOMS
1.00000000000 0.00000000000 0.00000000000 1 0 0 0.00000000 SYMMETRY OPERATION
0.00000000000 1.00000000000 0.00000000000 0 1 0 0.00000000
0.00000000000 0.00000000000 1.00000000000 0 0 1 0.00000000
0 NUMBER of LM to CHANGE SIGN
6 7 INTERCHANGE these ATOMS
1.00000000000 0.00000000000 0.00000000000 1 0 0 0.00000000 SYMMETRY OPERATION
0.00000000000 1.00000000000 0.00000000000 0 1 0 0.00000000
0.00000000000 0.00000000000 1.00000000000 0 0 1 0.00000000
0 NUMBER of LM to CHANGE SIGN
8 9 INTERCHANGE these ATOMS
1.00000000000 0.00000000000 0.00000000000 1 0 0 0.00000000 SYMMETRY OPERATION
0.00000000000 1.00000000000 0.00000000000 0 1 0 0.00000000
0.00000000000 0.00000000000 1.00000000000 0 0 1 0.00000000
0 NUMBER of LM to CHANGE SIGN
10 11 INTERCHANGE these ATOMS
1.00000000000 0.00000000000 0.00000000000 1 0 0 0.00000000 SYMMETRY OPERATION
0.00000000000 1.00000000000 0.00000000000 0 1 0 0.00000000
0.00000000000 0.00000000000 1.00000000000 0 0 1 0.00000000
0 NUMBER of LM to CHANGE SIGN
1 0 0 0.50000
0 1 0 0.50000
0 0 1 0.50000
The symmetry operation above is one of the operations of the NM-supergroup
missing in the AFM-subgroup (transfers spin-up into spin-dn atom)
More information about the Wien
mailing list