[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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