[Wien] error using sgroup
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue Oct 31 11:24:05 CET 2006
Usually Pd(111) refers to a hexagonal lattice.
Thus you should set H and an angle gamma=120
Actually sgroup gives only a warning, not an error. You should probably
accept the struct file generated by sgroup (but check all distances or
use xcrysden to display the new structure) and continue.
Faisal Mehmood schrieb:
> I am trying to initialize calculation for H adsorbed on Pd(111). When
> running sgroup I receive message
>
>
>
> Accuracy problem. Please run with different tolerance (x sgroup -settol .00000100)
>
> 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 152pf+0w
>
>
>
> I have tried what it suggests to run sgroup with different tolerance but it does not help. I have also looked at the digest where somebody has asked this question with one other question regarding hexagonal lattice. Dr Blaha has addressed the second question but there is no solution I can find for this Accuracy problem. I cannot avoid that as it gives me trouble later with lstart. If anybody have any ideas about what could be the problem and he/she would like to share I will really appreciate. I am including structure file for reference.
>
> Thanks for any help I can get.
>
>
>
> Faisal
>
>
>
>
>
> ---------------
>
> field0
>
> P LATTICE,NONEQUIV.ATOMS: 18
>
> MODE OF CALC=RELA unit=ang
>
> 9.223017 9.223019 43.477726 90.000000 90.000000 60.000000
>
> ATOM -1: X=0.99999810 Y=0.99990532 Z=0.50068531
>
> MULT= 1 ISPLIT= 8
>
> Pd1 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>
> 0.0000000 1.0000000 0.0000000
>
> 0.0000000 0.0000000 1.0000000
>
> ATOM 2: X=0.33342769 Y=0.33333521 Z=0.50068530
>
> MULT= 1 ISPLIT= 8
>
> Pd2 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
>
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> ATOM 3: X=0.66656743 Y=0.66676585 Z=0.50068537
>
> MULT= 1 ISPLIT= 8
>
> Pd3 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
>
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> ATOM 4: X=0.33336647 Y=0.99996667 Z=0.39931266
>
> MULT= 1 ISPLIT= 8
>
> Pd4 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
>
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> ATOM 5: X=0.66662699 Y=0.33333647 Z=0.39931263
>
> MULT= 1 ISPLIT= 8
>
> Pd5 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
>
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> ATOM 6: X=0.99999672 Y=0.66670615 Z=0.39931262
>
> MULT= 1 ISPLIT= 8
>
> Pd6 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
>
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> ATOM 7: X=0.66666570 Y=0.00000095 Z=0.29915621
>
> MULT= 1 ISPLIT= 8
>
> Pd7 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
>
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> ATOM 8: X=0.99999895 Y=0.33333435 Z=0.29918939
>
> MULT= 1 ISPLIT= 8
>
> Pd8 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
>
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> ATOM 9: X=0.33333237 Y=0.66666760 Z=0.29915621
>
> MULT= 1 ISPLIT= 8
>
> Pd9 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
>
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> ATOM 10: X=0.00000000 Y=0.00000000 Z=0.20000000
>
> MULT= 1 ISPLIT= 8
>
> Pd10 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
>
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> ATOM 11: X=0.33333333 Y=0.33333333 Z=0.20000000
>
> MULT= 1 ISPLIT= 8
>
> Pd11 NPT= 781 R0=0.00001000 RMT= 2.6000 Z: 46.0
>
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> ATOM 12: X=0.66666667 Y=0.66666667 Z=0.20000000
>
> MULT= 1 ISPLIT= 8
>
> Pd12 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
>
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> ATOM 13: X=0.33333333 Y=0.00000000 Z=0.10000000
>
> MULT= 1 ISPLIT= 8
>
> Pd13 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
>
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> ATOM 14: X=0.66666667 Y=0.33333333 Z=0.10000000
>
> MULT= 1 ISPLIT= 8
>
> Pd14 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
>
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> ATOM 15: X=0.00000000 Y=0.66666667 Z=0.10000000
>
> MULT= 1 ISPLIT= 8
>
> Pd15 NPT= 781 R0=0.00001000 RMT= 2.0000 Z: 46.0
>
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> ATOM 16: X=0.99999886 Y=0.33333421 Z=0.53545408
>
> MULT= 1 ISPLIT= 8
>
> H 1 NPT= 781 R0=0.00010000 RMT= 1.4200 Z: 1.0
>
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> ATOM 17: X=0.66666540 Y=0.00000121 Z=0.53566510
>
> MULT= 1 ISPLIT= 8
>
> H 2 NPT= 781 R0=0.00010000 RMT= 1.4200 Z: 1.0
>
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> ATOM 18: X=0.33333197 Y=0.66666763 Z=0.53566510
>
> MULT= 1 ISPLIT= 8
>
> H 3 NPT= 781 R0=0.00010000 RMT= 1.4200 Z: 1.0
>
> LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> 0.0000000 0.0000000 0.0000000
>
> 0 NUMBER OF SYMMETRY OPERATIONS
>
>
>
>
>
>
>
>
> ------------------------------------------------------------------------
>
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--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW:
http://info.tuwien.ac.at/theochem/
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