[Pw_forum] Runtime error in vc-relax

[Marino Vetuschi Zuccolini]

Yes, thank you very much Paolo. Everything you remember me below has  
been, little by little introduced after a better comprehension of the  
keywords (starting_magnetization were a non-sense) and tqr was a very  
strange solution to all other inconsistencies...

The file I'm using now is a little bit different (I hope without too  
much errors) and after a control of what will be written in Unit 4 I  
will submit to the forum to try to solve the problem if persists.


On 12/set/08, at 17:16, Paolo Giannozzi wrote:

> ...and by the way:
> - postprocessing with the "tqr" option currently doesn't work
> (can be easily fixed, though)
> - davidson is much faster than conjugate-gradient: don't use the
> latter unless you have a good reason

It seems that cg with atomic+random wfcn is much more reliable and the  
convergence path very stable...but the floating error avoid the good  
ending.

>
> - starting_magnetization doesn't work the way you are using it:
> its index refers to the species, not to the atoms (I think it
> is ignored anyway with tot_magnetization)
> - self-consistency should be faster with a small broadening
>
>
Grazie

marino

> Paolo
> -- 
> Paolo Giannozzi, Democritos and University of Udine, Italy
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*******************************************************
Marino Vetuschi Zuccolini
zucco at dipteris.unige.it
Researcher / Geochemist
Laboratory of Geochemistry

DIPartimento per lo studio della TErra e delle sue RISorse -  
Università  di Genova
Tel. ++39 010 3538136 Fax. ++39 010 352169
Corso Europa 26, 16132 - Genova - Italy