[Wien] [SPAM?] ROTDEF - Error, .struct file changed wrongly, Re: ROTDEF - Error during AFM calculations
Lei Liu
LLiu at lbl.gov
Wed Apr 18 06:15:23 CEST 2007
> Your struct file contains wrong positions.
> Both atom 1 and 14 have (0,0,0.5) positions. Most likely that of
> atom 1
> is wrong.
>
Dear Prof. Blaha and Wien users,
I notice that somehow the .struct file will change unreasonably, after I run runafm_lapw -ec 0.0001 -NI
This time I attach both .struct_ii and .struct files(changed after I run runafm..) of one test example.
The ROTDEF - Error does happen for some doubled unit cell cases during AFM calculations.
> > The error messages are as below.
> > runafm_lapw -ec 0.0001 -NI
> > struct_afm_check END
dndstart.error
dstart.error
lapw0.error
::::::::::::::
'ROTDEF' - no symmetry operation found.
'ROTDEF' - for jatom, index 4 7
'ROTDEF' - atomposition of jatom 0.3333333 0.8643533 0.7810200
'ROTDEF' - atomposition of index 0.8333333 0.3643533 0.7810200
::::::::::::::
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 use the version WIEN2k_07.2 compiled with intel ifort 9.0 and MKL8.1.
.struct_ii file:
test2
H LATTICE,NONEQUIV.ATOMS: 14156_P3m1
MODE OF CALC=RELA unit=bohr
15.117809 15.117809 24.566440 90.000000 90.000000120.000000
ATOM -1: X=0.66666667 Y=0.33333333 Z=0.28102000
MULT= 1 ISPLIT= 5
Cu1 NPT= 781 R0=0.00005000 RMT= 2.4300 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=0.66666667 Y=0.33333333 Z=0.78102000
MULT= 1 ISPLIT= 5
Cu2 NPT= 781 R0=0.00005000 RMT= 2.4300 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=0.16666667 Y=0.33333333 Z=0.28102000
MULT= 3 ISPLIT= 5
ATOM -3:X= 0.66666667 Y=0.83333334 Z=0.28102000
ATOM -3:X= 0.16666666 Y=0.83333333 Z=0.28102000
Zn NPT= 781 R0=0.00005000 RMT= 2.4300 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=0.16666667 Y=0.33333333 Z=0.78102000
MULT= 3 ISPLIT= 5
ATOM -4:X= 0.66666667 Y=0.83333334 Z=0.78102000
ATOM -4:X= 0.16666666 Y=0.83333333 Z=0.78102000
Zn NPT= 781 R0=0.00005000 RMT= 2.4300 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=0.33333333 Y=0.16666667 Z=0.03102000
MULT= 3 ISPLIT= 5
ATOM -5:X= 0.83333333 Y=0.16666666 Z=0.03102000
ATOM -5:X= 0.83333333 Y=0.66666667 Z=0.03102000
Zn NPT= 781 R0=0.00005000 RMT= 2.4300 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=0.33333333 Y=0.16666667 Z=0.53102000
MULT= 3 ISPLIT= 5
ATOM -6:X= 0.83333333 Y=0.16666666 Z=0.53102000
ATOM -6:X= 0.83333333 Y=0.66666667 Z=0.53102000
Zn NPT= 781 R0=0.00005000 RMT= 2.4300 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=0.16666667 Y=0.33333333 Z=0.46898000
MULT= 3 ISPLIT= 5
ATOM -7:X= 0.66666667 Y=0.83333334 Z=0.46898000
ATOM -7:X= 0.16666666 Y=0.83333333 Z=0.46898000
S NPT= 781 R0=0.00010000 RMT= 2.1600 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 -8: X=0.16666667 Y=0.33333333 Z=0.96898000
MULT= 3 ISPLIT= 5
ATOM -8:X= 0.66666667 Y=0.83333334 Z=0.96898000
ATOM -8:X= 0.16666666 Y=0.83333333 Z=0.96898000
S NPT= 781 R0=0.00010000 RMT= 2.1600 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=0.66666667 Y=0.33333333 Z=0.46898000
MULT= 1 ISPLIT= 5
S NPT= 781 R0=0.00010000 RMT= 2.1600 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=0.66666667 Y=0.33333333 Z=0.96898000
MULT= 1 ISPLIT= 5
S NPT= 781 R0=0.00010000 RMT= 2.1600 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=0.33333333 Y=0.16666667 Z=0.21898000
MULT= 3 ISPLIT= 5
ATOM -11:X= 0.83333333 Y=0.16666666 Z=0.21898000
ATOM -11:X= 0.83333333 Y=0.66666667 Z=0.21898000
S NPT= 781 R0=0.00010000 RMT= 2.1600 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 -12: X=0.33333333 Y=0.16666667 Z=0.71898000
MULT= 3 ISPLIT= 5
ATOM -12:X= 0.83333333 Y=0.16666666 Z=0.71898000
ATOM -12:X= 0.83333333 Y=0.66666667 Z=0.71898000
S NPT= 781 R0=0.00010000 RMT= 2.1600 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 -13: X=0.33333333 Y=0.66666667 Z=0.21898000
MULT= 1 ISPLIT= 5
S NPT= 781 R0=0.00010000 RMT= 2.1600 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 -14: X=0.33333333 Y=0.66666667 Z=0.71898000
MULT= 1 ISPLIT= 5
S NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 16.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0 NUMBER OF SYMMETRY OPERATIONS
> > .struct file:
test2
H 14 56_P
RELA
15.117809 15.117809 24.566440 90.000000 90.000000120.000000
ATOM -1: X=0.66666667 Y=0.33333333 Z=0.28102000
MULT= 1 ISPLIT= 4
Cu1 NPT= 781 R0=0.00005000 RMT= 2.4300 Z: 29.00000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.66666667 Y=0.33333333 Z=0.78102000
MULT= 1 ISPLIT= 4
Cu2 NPT= 781 R0=0.00005000 RMT= 2.4300 Z: 29.00000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.16666667 Y=0.33333333 Z=0.28102000
MULT= 3 ISPLIT= 8
-3: X=0.66666667 Y=0.83333334 Z=0.28102000
-3: X=0.16666666 Y=0.83333333 Z=0.28102000
Zn NPT= 781 R0=0.00005000 RMT= 2.4300 Z: 30.00000
0.0000000-0.5000000 0.8660254
0.0000000-0.8660254-0.5000000
1.0000000 0.0000000 0.0000000
ATOM -4: X=0.33333333 Y=0.86435333 Z=0.78102000
MULT= 3 ISPLIT= 8
-4: X=0.83333333 Y=0.36435334 Z=0.78102000
-4: X=0.33333332 Y=0.36435333 Z=0.78102000
Zn NPT= 781 R0=0.00005000 RMT= 2.4300 Z: 30.00000
0.0000000-0.5000000 0.8660254
0.0000000-0.8660254-0.5000000
1.0000000 0.0000000 0.0000000
ATOM -5: X=0.33333333 Y=0.16666667 Z=0.03102000
MULT= 3 ISPLIT= 8
-5: X=0.83333333 Y=0.16666666 Z=0.03102000
-5: X=0.83333333 Y=0.66666667 Z=0.03102000
Zn NPT= 781 R0=0.00005000 RMT= 2.4300 Z: 30.00000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -6: X=0.00000000 Y=0.69768667 Z=0.53102000
MULT= 3 ISPLIT= 8
-6: X=0.50000000 Y=0.69768666 Z=0.53102000
-6: X=0.50000000 Y=0.19768667 Z=0.53102000
Zn NPT= 781 R0=0.00005000 RMT= 2.4300 Z: 30.00000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -7: X=0.16666667 Y=0.33333333 Z=0.46898000
MULT= 3 ISPLIT= 8
-7: X=0.66666667 Y=0.83333334 Z=0.46898000
-7: X=0.16666666 Y=0.83333333 Z=0.46898000
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 -8: X=0.50000000 Y=0.80231333 Z=0.96898000
MULT= 3 ISPLIT= 8
-8: X=0.00000000 Y=0.30231334 Z=0.96898000
-8: X=0.49999999 Y=0.30231333 Z=0.96898000
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=0.66666667 Y=0.33333333 Z=0.46898000
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 -10: X=0.50000001 Y=0.80231333 Z=0.96898000
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 -11: X=0.33333333 Y=0.16666667 Z=0.21898000
MULT= 3 ISPLIT= 8
-11: X=0.83333333 Y=0.16666666 Z=0.21898000
-11: X=0.83333333 Y=0.66666667 Z=0.21898000
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 -12: X=0.16666666 Y=0.63564667 Z=0.71898000
MULT= 3 ISPLIT= 8
-12: X=0.66666666 Y=0.63564666 Z=0.71898000
-12: X=0.66666666 Y=0.13564667 Z=0.71898000
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 -13: X=0.33333333 Y=0.66666667 Z=0.21898000
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 -14: X=0.66666666 Y=0.63564667 Z=0.71898000
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
6 NUMBER OF SYMMETRY OPERATIONS
-1 1 0 0.00000001
-1 0 0 0.00000000
0 0 1 0.00000000
1
-1 1 0 0.00000001
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
1-1 0-0.00000001
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
1-1 0-0.00000001
0 0 1 0.00000000
6
> >
> > .inclmcopy_st file:
7 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 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 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 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 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 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 0.50000
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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