Hello everyone,
I've been studying a set of similar structures (semiconductor defects)
which, each time, I first relax with min_lapw after which I do another
static run. Once in a while the relaxation gives me a structure which no
longer passes through x symmetry. The error and an example struct are
given below. Does anyone have any idea how to consistently fix this? x
patchsymm does not fix the problem.
Thanks,
Michael Sluydts
ATOM: 1
no hex-pointgroup found
lm:
==============================================
---------- ERROR ------------------
ERROR: (multiplicity of atom 1 )*(number of
pointgroup-operations)
ERROR: is NOT = (number of spacegroup-operations)
ERROR: MULT: 1 ISYM: 0 NSYM 6
ERROR: Check your struct file with x sgroup
---------- ERROR ------------------
ATOM: 2
no hex-pointgroup found
lm:
==============================================
---------- ERROR ------------------
ERROR: (multiplicity of atom 2 )*(number of
pointgroup-operations)
ERROR: is NOT = (number of spacegroup-operations)
ERROR: MULT: 3 ISYM: 0 NSYM 6
ERROR: Check your struct file with x sgroup
---------- ERROR ------------------
ATOM: 3
no hex-pointgroup found
lm:
==============================================
---------- ERROR ------------------
ERROR: (multiplicity of atom 3 )*(number of
pointgroup-operations)
ERROR: is NOT = (number of spacegroup-operations)
ERROR: MULT: 6 ISYM: 0 NSYM 6
ERROR: Check your struct file with x sgroup
---------- ERROR ------------------
octavetmp
R 20 160 R3m
RELA
30.796412 30.796412 37.717748 90.000000 90.000000120.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 4
Ga1 NPT= 781 R0=0.00005000 RMT= 1.5200 Z: 31.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.12462802 Y=0.37401410 Z=0.12462802
MULT= 3 ISPLIT= 8
2: X=0.12462802 Y=0.12462802 Z=0.37401410
2: X=0.37401410 Y=0.12462802 Z=0.12462802
Ge1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 32.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 3: X=0.62493876 Y=0.37487342 Z=0.12467773
MULT= 6 ISPLIT= 8
3: X=0.12467773 Y=0.62493876 Z=0.37487342
3: X=0.37487342 Y=0.12467773 Z=0.62493876
3: X=0.37487342 Y=0.62493876 Z=0.12467773
3: X=0.62493876 Y=0.12467773 Z=0.37487342
3: X=0.12467773 Y=0.37487342 Z=0.62493876
Ge2 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 32.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 4: X=0.62492215 Y=0.37475633 Z=0.62492215
MULT= 3 ISPLIT= 8
4: X=0.62492215 Y=0.62492215 Z=0.37475633
4: X=0.37475633 Y=0.62492215 Z=0.62492215
Ge3 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 32.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 5: X=0.12201757 Y=0.87800148 Z=0.12201757
MULT= 3 ISPLIT= 8
5: X=0.12201757 Y=0.12201757 Z=0.87800148
5: X=0.87800148 Y=0.12201757 Z=0.12201757
Ge4 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 32.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 6: X=0.62573282 Y=0.87502487 Z=0.12480892
MULT= 6 ISPLIT= 8
6: X=0.12480892 Y=0.62573282 Z=0.87502487
6: X=0.87502487 Y=0.12480892 Z=0.62573282
6: X=0.87502487 Y=0.62573282 Z=0.12480892
6: X=0.62573282 Y=0.12480892 Z=0.87502487
6: X=0.12480892 Y=0.87502487 Z=0.62573282
Ge5 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 32.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 7: X=0.62500264 Y=0.87521103 Z=0.62500264
MULT= 3 ISPLIT= 8
7: X=0.62500264 Y=0.62500264 Z=0.87521103
7: X=0.87521103 Y=0.62500264 Z=0.62500264
Ge6 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 32.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 8: X=0.49974584 Y=0.99967116 Z=0.99967116
MULT= 3 ISPLIT= 8
8: X=0.99967116 Y=0.49974584 Z=0.99967116
8: X=0.99967116 Y=0.99967116 Z=0.49974584
Ge7 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 32.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 9: X=0.50009309 Y=0.99998407 Z=0.50009309
MULT= 3 ISPLIT= 8
9: X=0.50009309 Y=0.50009309 Z=0.99998407
9: X=0.99998407 Y=0.50009309 Z=0.50009309
Ge8 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 32.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 10: X=0.49959753 Y=0.49959753 Z=0.49959753
MULT= 1 ISPLIT= 4
Ge9 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 32.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 11: X=0.37452011 Y=0.37452011 Z=0.37452011
MULT= 1 ISPLIT= 4
Ge10 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 32.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 12: X=0.87540007 Y=0.37508357 Z=0.37508357
MULT= 3 ISPLIT= 8
12: X=0.37508357 Y=0.87540007 Z=0.37508357
12: X=0.37508357 Y=0.37508357 Z=0.87540007
Ge11 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 32.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 13: X=0.87489421 Y=0.37385379 Z=0.87489421
MULT= 3 ISPLIT= 8
13: X=0.87489421 Y=0.87489421 Z=0.37385379
13: X=0.37385379 Y=0.87489421 Z=0.87489421
Ge12 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 32.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 14: X=0.87808689 Y=0.87808689 Z=0.87808689
MULT= 1 ISPLIT= 4
Ge13 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 32.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 15: X=0.99822214 Y=0.24912931 Z=0.24912931
MULT= 3 ISPLIT= 8
15: X=0.24912931 Y=0.99822214 Z=0.24912931
15: X=0.24912931 Y=0.24912931 Z=0.99822214
Ge14 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 32.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 16: X=0.49973819 Y=0.24943461 Z=0.24943461
MULT= 3 ISPLIT= 8
16: X=0.24943461 Y=0.49973819 Z=0.24943461
16: X=0.24943461 Y=0.24943461 Z=0.49973819
Ge15 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 32.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 17: X=0.00139899 Y=0.24876851 Z=0.75065563
MULT= 6 ISPLIT= 8
17: X=0.75065563 Y=0.00139899 Z=0.24876851
17: X=0.24876851 Y=0.75065563 Z=0.00139899
17: X=0.24876851 Y=0.00139899 Z=0.75065563
17: X=0.00139899 Y=0.75065563 Z=0.24876851
17: X=0.75065563 Y=0.24876851 Z=0.00139899
Ge16 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 32.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 18: X=0.49993145 Y=0.24960274 Z=0.75025895
MULT= 6 ISPLIT= 8
18: X=0.75025895 Y=0.49993145 Z=0.24960274
18: X=0.24960274 Y=0.75025895 Z=0.49993145
18: X=0.24960274 Y=0.49993145 Z=0.75025895
18: X=0.49993145 Y=0.75025895 Z=0.24960274
18: X=0.75025895 Y=0.24960274 Z=0.49993145
Ge17 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 32.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 19: X=0.99820785 Y=0.75081641 Z=0.75081641
MULT= 3 ISPLIT= 8
19: X=0.75081641 Y=0.99820785 Z=0.75081641
19: X=0.75081641 Y=0.75081641 Z=0.99820785
Ge18 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 32.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 20: X=0.49984687 Y=0.75004939 Z=0.75004939
MULT= 3 ISPLIT= 8
20: X=0.75004939 Y=0.49984687 Z=0.75004939
20: X=0.75004939 Y=0.75004939 Z=0.49984687
Ge19 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 32.00000
LOCAL ROT MATRIX: 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 0 1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
2
0 1 0 0.00000000
0 0 1 0.00000000
1 0 0 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 0 1 0.00000000
0 1 0 0.00000000
5
0 0 1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
6
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