[Wien] errors still exit Re: ROTDEF - Error found in AFM calculations
Lei Liu
LLiu at lbl.gov
Tue Apr 24 06:06:48 CEST 2007
Dear Wien users and Prof. Blaha,
After updated afminput.f files, the errors still exit.
The key point seems that for some structures, somehow, the .struct files are not correct anymore after runafm_lapw.
That is really confusing.
Could anyone please try a example .struct_init file as I attached below in your system to see if you would have the same errors?
Many thanks,
Lei LIU
> I could not really reproduce the problem you mentioned.
> Nevertheless I found a related problem when I do not have a
> supergroup file
> (the case.inclmcopy_st file is incomplete!).
>
> There is a small bug in afminput.f, which in some cases could lead
> to a problem:
> ...
> ! Ensure that lsymm has unitary as first -- for simplicity
> do j=1,iord1
>
> In the last line it should be iord and NOT iord1 !
>
> Regards
>
>
$ more lapw0.error
'ROTDEF' - no symmetry operation found.
'ROTDEF' - for jatom, index 922
'ROTDEF' - atomposition of jatom 0.2500000 0.0000000 0.6250000
'ROTDEF' - atomposition of index 0.2500000 0.5000000 0.6250000
.struct_init file :
test5-afm
P LATTICE,NONEQUIV.ATOMS: 11115_P-4m2
MODE OF CALC=RELA unit=bohr
15.119535 15.119535 22.000000 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Cu1 NPT= 781 R0=0.00005000 RMT= 2.4600 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= 8
Cu2 NPT= 781 R0=0.00005000 RMT= 2.4600 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=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 2 ISPLIT= 8
ATOM 3:X= 0.50000000 Y=0.00000000 Z=0.00000000
Ge1 NPT= 781 R0=0.00005000 RMT= 2.1800 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=0.00000000 Z=0.50000000
MULT= 2 ISPLIT= 8
ATOM 4:X= 0.00000000 Y=0.50000000 Z=0.50000000
Ge2 NPT= 781 R0=0.00005000 RMT= 2.1800 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=0.75000000
MULT= 8 ISPLIT= 8
ATOM 5:X= 0.25000000 Y=0.75000000 Z=0.25000000
ATOM 5:X= 0.75000000 Y=0.25000000 Z=0.75000000
ATOM 5:X= 0.75000000 Y=0.75000000 Z=0.75000000
ATOM 5:X= 0.25000000 Y=0.25000000 Z=0.25000000
ATOM 5:X= 0.75000000 Y=0.25000000 Z=0.25000000
ATOM 5:X= 0.25000000 Y=0.75000000 Z=0.75000000
ATOM 5:X= 0.75000000 Y=0.75000000 Z=0.25000000
Ge3 NPT= 781 R0=0.00005000 RMT= 2.1800 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 6: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Ge4 NPT= 781 R0=0.00005000 RMT= 2.1800 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 7: X=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Ge5 NPT= 781 R0=0.00005000 RMT= 2.1800 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 8: X=0.00000000 Y=0.25000000 Z=0.12500000
MULT= 4 ISPLIT= 8
ATOM 8:X= 0.25000000 Y=0.00000000 Z=0.87500000
ATOM 8:X= 0.00000000 Y=0.75000000 Z=0.12500000
ATOM 8:X= 0.75000000 Y=0.00000000 Z=0.87500000
Ge6 NPT= 781 R0=0.00005000 RMT= 2.1800 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 9: X=0.50000000 Y=0.75000000 Z=0.62500000
MULT= 4 ISPLIT= 8
ATOM 9:X= 0.75000000 Y=0.50000000 Z=0.37500000
ATOM 9:X= 0.50000000 Y=0.25000000 Z=0.62500000
ATOM 9:X= 0.25000000 Y=0.50000000 Z=0.37500000
Ge7 NPT= 781 R0=0.00005000 RMT= 2.1800 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 10: X=0.25000000 Y=0.00000000 Z=0.37500000
MULT= 4 ISPLIT= 8
ATOM 10:X= 0.00000000 Y=0.75000000 Z=0.62500000
ATOM 10:X= 0.75000000 Y=0.00000000 Z=0.37500000
ATOM 10:X= 0.00000000 Y=0.25000000 Z=0.62500000
Ge8 NPT= 781 R0=0.00005000 RMT= 2.1800 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 11: X=0.75000000 Y=0.50000000 Z=0.87500000
MULT= 4 ISPLIT= 8
ATOM 11:X= 0.50000000 Y=0.25000000 Z=0.12500000
ATOM 11:X= 0.25000000 Y=0.50000000 Z=0.87500000
ATOM 11:X= 0.50000000 Y=0.75000000 Z=0.12500000
Ge9 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.0
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 file (wrongly produced):
test5-afm
P 11 115
RELA
15.119535 15.119535 22.000000 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT=-2
Cu1 NPT= 781 R0=0.00005000 RMT= 2.4600 Z: 29.00000
0.7071068-0.7071068 0.0000000
0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT=-2
Cu2 NPT= 781 R0=0.00005000 RMT= 2.4600 Z: 29.00000
0.7071068-0.7071068 0.0000000
0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 2 ISPLIT= 8
-3: X=0.50000000 Y=0.00000000 Z=0.00000000
Ge1 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.00000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.25000000 Y=0.75000000 Z=0.50000000
MULT= 2 ISPLIT= 8
-4: X=0.75000000 Y=0.25000000 Z=0.50000000
Ge2 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.00000
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=0.75000000
MULT= 8 ISPLIT= 8
-5: X=0.75000000 Y=0.75000000 Z=0.75000000
-5: X=0.25000000 Y=0.75000000 Z=0.25000000
-5: X=0.75000000 Y=0.25000000 Z=0.25000000
-5: X=0.25000000 Y=0.75000000 Z=0.75000000
-5: X=0.75000000 Y=0.25000000 Z=0.75000000
-5: X=0.25000000 Y=0.25000000 Z=0.25000000
-5: X=0.75000000 Y=0.75000000 Z=0.25000000
Ge3 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.00000
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=-2
Ge4 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.00000
0.7071068-0.7071068 0.0000000
0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.75000000 Y=0.75000000 Z=0.00000000
MULT= 1 ISPLIT=-2
Ge5 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.00000
0.7071068-0.7071068 0.0000000
0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.00000000 Y=0.25000000 Z=0.12500000
MULT= 4 ISPLIT= 8
-8: X=0.00000000 Y=0.75000000 Z=0.12500000
-8: X=0.25000000 Y=0.00000000 Z=0.87500000
-8: X=0.75000000 Y=0.00000000 Z=0.87500000
Ge6 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.00000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
ATOM -9: X=0.25000000 Y=0.00000000 Z=0.62500000
MULT= 4 ISPLIT= 8
-9: X=0.25000000 Y=0.50000000 Z=0.62500000
-9: X=0.50000000 Y=0.75000000 Z=0.37500000
-9: X=0.00000000 Y=0.75000000 Z=0.37500000
Ge7 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.00000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
ATOM -10: X=0.25000000 Y=0.00000000 Z=0.37500000
MULT= 4 ISPLIT= 8
-10: X=0.75000000 Y=0.00000000 Z=0.37500000
-10: X=0.00000000 Y=0.75000000 Z=0.62500000
-10: X=0.00000000 Y=0.25000000 Z=0.62500000
Ge8 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.00000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -11: X=0.75000000 Y=0.00000000 Z=0.87500000
MULT= 4 ISPLIT= 8
-11: X=0.25000000 Y=0.00000000 Z=0.87500000
-11: X=0.50000000 Y=0.75000000 Z=0.12500000
-11: X=0.50000000 Y=0.25000000 Z=0.12500000
Ge9 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.00000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
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
.inclmcopy_st file :
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 4 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
5 5 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
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)
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