[Wien] Problem with x symmetry
Michael Sluydts
Michael.Sluydts at UGent.be
Mon Jan 27 12:06:19 CET 2014
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
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