[Wien] error using sgroup

[Peter Blaha]

> I am getting the following warning when i am using "sgroup" for my compound
> (hexagonal , P6/mmm) i get 2 different kinda errors ( 1st one seems like a
> warning). Does anyone know what these massages are for ?
>
> Accuracy problem. Please run with different tolerance (x sgroup -settol
> .00000100)
> 0.000u 0.000s 0:00.00 0.0%      0+0k 0+0io 156pf+0w
>
> Error lat==HEXAGONAL in det_pgrp()
> diff: trial.outputsgroup1: No such file or directory
> 0.000u 0.000s 0:00.00 0.0%      0+0k 0+0io 156pf+0w

Please check your positions in the struct file. In a hexagonal lattice one
has often coordinates like 1/3 or 2/3. When you specify this only as 0.33333
or 0.66666 the application of symmetry can / cannot dedect whether they are
equivalent or not.
Please use full accuracy (i.e. all available digits in case.struct, or enter
these positions as 1/3,... in w2web).

                                      P.Blaha
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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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