[Wien] Error lat==ORTHOROMBIC in det_pgrp()

[Peter Blaha]

You should upgrade to the latest WIEN2k version. It works without 
problems on my computer.
(sgroup changes the spacegroup from 62_Pbnm to 62 Pnma, and you can 
wollow or neglect this just as you wish).

Manish Singh schrieb:
> Dear Wien2k users,
> 
> I get the following error when I try to run x sgroup during
> initialization of sillimanite:
> 
> Error lat==ORTHOROMBIC in det_pgrp()
> Error lat==ORTHOROMBIC in det_pgrp()
> diff: sillimanite.outputsgroup: No such file or directory
> diff: sillimanite.outputsgroup1: No such file or directory
> Error lat==ORTHOROMBIC in det_pgrp()
> 0.000u 0.010s 0:00.01 100.0%    0+0k 0+0io 440pf+0w
> error: command   sgroup -wi sillimanite.struct -wo
> sillimanite.struct_sgroup -set-TOL=0.00001   failed
> 
> The struct file is attached. Could anyone tell me what am I doing wrong?
> The Wien2k verison is WIEN2k_06.3 (Release 10/5/2006).
> 
> The initialization works in older versions though!
> 
> Regards,
> Manish
> 
> 
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> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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