[Wien] Problem with x symmetry
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Jan 27 11:28:52 CET 2014
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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--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WWW:
http://info.tuwien.ac.at/theochem/
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