[Wien] ROTDEF - Error during AFM calculations, Re: Some problems with afminput
Lei Liu
LLiu at lbl.gov
Mon Apr 16 20:33:44 CEST 2007
> The procedure with the supergroup works of course only, when the
> unitcell
> stays the same. This in not the case here, as you double the cell
> in c
> direction, changing the cubic to a tetragonal cell.
>
> Simply remove case.struct_supergroup and supply the symmetry
> operation "by
> hand".
>
> In your case it ought to be simply:
>
> 1 0 0 0.
> 0 1 0 0.
> 0 0 1 0.5
>
Dear Prof. Blaha and Wien users,
I find ROTDEF - Error may exit in the doubled unit cell cases during AFM calculations.
Here I use symmetry operations "by hand".
> 1 0 0 0.
> 0 1 0 0.
> 0 0 1 0.5
The error messages are as below.
runafm_lapw -ec 0.0001 -NI
struct_afm_check END
ROTDEF - Error
$ more *.error
dndstart.error
dstart.error
lapw0.error
'ROTDEF' - no symmetry operation found.
'ROTDEF' - for jatom, index 1 2
'ROTDEF' - atomposition of jatom 0.0000000 0.0000000 0.5000000
'ROTDEF' - atomposition of index 0.8333333 0.1666667 0.2500000
updstart.error
In fact there is a vacancy in in my .struct file. I notice that if there is no vacancy such error will disappear.
Could anyone please give me some suggestions?
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
.struct file:
test1-afm
H 14 56_P
RELA
15.119699 15.119699 24.690028 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 3 ISPLIT= 8
-1: X=0.83333333 Y=0.16666666 Z=0.25000000
-1: X=0.83333333 Y=0.66666667 Z=0.25000000
Zn NPT= 781 R0=0.00005000 RMT= 2.4400 Z: 30.00000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -2: X=0.83333333 Y=0.66666667 Z=0.75000000
MULT= 3 ISPLIT= 8
-2: X=0.33333333 Y=0.16666666 Z=0.75000000
-2: X=0.83333334 Y=0.16666667 Z=0.75000000
Zn NPT= 781 R0=0.00005000 RMT= 2.4400 Z: 30.00000
0.0000000-0.5000000 0.8660254
0.0000000-0.8660254-0.5000000
1.0000000 0.0000000 0.0000000
ATOM -3: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 3 ISPLIT= 8
-3: X=0.00000000 Y=0.50000000 Z=0.00000000
-3: X=0.50000000 Y=0.50000000 Z=0.00000000
Zn NPT= 781 R0=0.00005000 RMT= 2.4400 Z: 30.00000
0.0000000-0.5000000 0.8660254
0.0000000-0.8660254-0.5000000
1.0000000 0.0000000 0.0000000
ATOM -4: X=0.00000000 Y=0.50000000 Z=0.50000000
MULT= 3 ISPLIT= 8
-4: X=0.50000000 Y=0.50000000 Z=0.50000000
-4: X=0.50000000 Y=0.00000000 Z=0.50000000
Zn NPT= 781 R0=0.00005000 RMT= 2.4400 Z: 30.00000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -5: X=0.33333333 Y=0.66666667 Z=0.43750000
MULT= 1 ISPLIT= 4
S NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 16.00000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.33333333 Y=0.66666667 Z=0.93750000
MULT= 1 ISPLIT= 4
S NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 16.00000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.33333333 Y=0.16666667 Z=0.93750000
MULT= 3 ISPLIT= 8
-7: X=0.83333333 Y=0.16666666 Z=0.93750000
-7: X=0.83333333 Y=0.66666667 Z=0.93750000
S NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 16.00000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -8: X=0.83333333 Y=0.66666667 Z=0.43750000
MULT= 3 ISPLIT= 8
-8: X=0.33333333 Y=0.16666666 Z=0.43750000
-8: X=0.83333334 Y=0.16666667 Z=0.43750000
S NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 16.00000
0.0000000-0.5000000 0.8660254
0.0000000-0.8660254-0.5000000
1.0000000 0.0000000 0.0000000
ATOM -9: X=0.50000000 Y=0.00000000 Z=0.68750000
MULT= 3 ISPLIT= 8
-9: X=0.00000000 Y=0.50000000 Z=0.68750000
-9: X=0.50000000 Y=0.50000000 Z=0.68750000
S NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 16.00000
0.0000000-0.5000000 0.8660254
0.0000000-0.8660254-0.5000000
1.0000000 0.0000000 0.0000000
ATOM -10: X=0.50000000 Y=0.00000000 Z=0.18750000
MULT= 3 ISPLIT= 8
-10: X=0.00000000 Y=0.50000000 Z=0.18750000
-10: X=0.50000000 Y=0.50000000 Z=0.18750000
S NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 16.00000
0.0000000-0.5000000 0.8660254
0.0000000-0.8660254-0.5000000
1.0000000 0.0000000 0.0000000
ATOM -11: X=0.00000000 Y=0.00000000 Z=0.18750000
MULT= 1 ISPLIT= 4
S NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 16.00000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.00000000 Y=0.00000000 Z=0.68750000
MULT= 1 ISPLIT= 4
S NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 16.00000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 4
Cu1 NPT= 781 R0=0.00005000 RMT= 2.4400 Z: 29.00000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -14: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 4
Cu2 NPT= 781 R0=0.00005000 RMT= 2.4400 Z: 29.00000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
6 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
0-1 0 0.00000000
1-1 0 0.00000000
0 0 1 0.00000000
2
-1 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 1 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
5
1 0 0 0.00000000
1-1 0 0.00000000
0 0 1 0.00000000
6
.inclmcopy_st file:
14 NUMBER of ATOMS to CHANGE
1 1 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
2 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
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
4 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
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 6 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
7 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 8 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
9 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 10 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
11 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
12 12 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
13 13 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
14 14 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 0.00000
0 1 0 0.00000
0 0 1 0.00000
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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