[Wien] Problem with x symmetry
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 withx 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 withx 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 withx sgroup -- ERROR -- octavetmp R 20 160 R3m RELA 30.796412 30.796412 37.717748 90.00 90.00120.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4 Ga1NPT= 781 R0=0.5000 RMT=1.5200 Z: 31.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 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 Ge1NPT= 781 R0=0.5000 RMT=2. Z: 32.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 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 Ge2NPT= 781 R0=0.5000 RMT=2. Z: 32.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 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 Ge3NPT= 781 R0=0.5000 RMT=2. Z: 32.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 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 Ge4NPT= 781 R0=0.5000 RMT=2. Z: 32.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 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 Ge5NPT= 781 R0=0.5000 RMT=2. Z: 32.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 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 Ge6NPT= 781 R0=0.5000 RMT=2. Z: 32.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 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
Re: [Wien] Problem with x symmetry
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 withx 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 withx 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 withx sgroup -- ERROR -- octavetmp R 20 160 R3m RELA 30.796412 30.796412 37.717748 90.00 90.00120.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4 Ga1NPT= 781 R0=0.5000 RMT=1.5200 Z: 31.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 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 Ge1NPT= 781 R0=0.5000 RMT=2. Z: 32.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 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 Ge2NPT= 781 R0=0.5000 RMT=2. Z: 32.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 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 Ge3NPT= 781 R0=0.5000 RMT=2. Z: 32.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 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 Ge4NPT= 781 R0=0.5000 RMT=2. Z: 32.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 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 Ge5NPT= 781 R0=0.5000 RMT=2. Z: 32.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 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
Re: [Wien] Problem with x symmetry
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 withx 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 withx 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 withx sgroup -- ERROR -- octavetmp R 20 160 R3m RELA 30.796412 30.796412 37.717748 90.00 90.00120.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4 Ga1NPT= 781 R0=0.5000 RMT=1.5200 Z: 31.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 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 Ge1NPT= 781 R0=0.5000 RMT=2. Z: 32.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 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 Ge2NPT= 781 R0=0.5000 RMT=2. Z: 32.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 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 Ge3NPT= 781 R0=0.5000 RMT=2. Z: 32.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 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 Ge4NPT= 781 R0=0.5000 RMT=2. Z: 32.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 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
