[Octopus-users] Re: about RandomVelocityTemp variabl
marques at malaposta.fis.uc.pt
Mon Jan 10 16:31:31 WET 2005
I am finally back ;)
> > I got a problem. When I try to set initial velocity using
> > RandomVelocityTemp =273.0
> > then I got the following message:
> > ** Address Error **
There was a bug. I solved the bug in the cvs head version (not in the
1.4 version). It should be simple to backport it, but I have too many
things to do at the moment...
> Another two basic questions:
> 1. what is the meaning of PES in your code?
Photo Electron Spectroscopy. There are two methods implemented. The first
is due to Suraud et Bandrauk and it works. The seconds was developed by
us, and it works more or less. This is very experimental code, so beware.
> 2. How does your octopus compute the charge?
I am not sure if I understand your question, but the (initial) charge is
computed by adding the valence of all atoms in the simulations plus the
content of the ExtraCharge variable.
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