The original calculation was done with a patched 12.1 for consistency
reasons. I *thought* I used 13's x symmetry when testing this morning.
However, it would seem that the module did not swap properly. Having
retested with 13 it seems to work now.
I've also looked into the positive atom numbers, that specific struct
had gone through 12's sgroup which seems to have changed those from
negative to positive and messed with the rotational matrices i assume.
Thanks,
Michael Sluydts
Peter Blaha schreef op 27/01/2014 11:28:
I do not have these problems with my version of symmetry.
It does not produce any error and runs fine, finding all symmetries.
However, I very much doubt that the struct file you attached is from
min_lapw ???
It has POSITIVE atomic numbers and WRONG local rotation matrices ??
Are you using the latest WIEN2k version ?
On 01/27/2014 10:44 AM, Michael Sluydts wrote:
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
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
