[Wien] Invitation to connect on LinkedIn

2012-03-05 Thread Kiseok Chang via LinkedIn
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[Wien] LAPW2C stop

2012-03-05 Thread Lyudmila Dobysheva
03.03.2012 13:07, Zahia Aboub ?: > I use 40 atoms the LAPW2C not finished (he running 3 day ) Laurence is right that you use the system without symmetries that are present there, though, maybe, you want just that case. Nevertheless, I tested both cases (yours and that of Laurence). Your stru

[Wien] LAPW2C stop

2012-03-05 Thread Lyudmila Dobysheva
05.03.2012 13:11, Lyudmila Dobysheva ?: > Your structure file takes 16 minutes for 1 k-point with normal usual > settings, and the second takes 2 minutes.m. A correction: I mean here one iteration! Sorry for inaccuracy of the term. Best wishes Lyudmila Dobysheva --

[Wien] chemical bonding

2012-03-05 Thread Yundi Quan
Does LAPW method always underestimate the chemical bonding? For example, Fe2+ and Fe3+ have the same charge around them. -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120305/97e59f34/attachment.htm>

[Wien] chemical bonding

2012-03-05 Thread Laurence Marks
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[Wien] chemical bonding

2012-03-05 Thread Yundi Quan
gt;> > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120305/955bbdd0/attachment.htm>

[Wien] chemical bonding

2012-03-05 Thread Laurence Marks
Charge can be estimated using (as a conventional measure) the Bader volume around an atom, for instance by using the aim command in Wien2k. However, this is not the same as "Fe2+" which has a strict meaning that the iron atom is in a 2+ valence state. This is not the same (but alas often confused

[Wien] chemical bonding

2012-03-05 Thread Yundi Quan
;>>>> >>>>> __**_ >>>> Wien mailing list >>>> Wien at zeus.theochem.tuwien.ac.**at >>>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >>>> >>>> >>> __**_ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.**at >>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >>> >>> >> >> > > __**_ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.**at > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120305/6227a188/attachment.htm>