[Octopus-users] Resuming a ground state calculation

[Alberto Castro]

Hi,

On Wed, 3 Jun 2009, Nkululeko Nokwara wrote:

> Hi everyone,
> 
> When resuming a ground state calculation after optimizing the structure, should one also change the .xyz coordinate file-name in the
> input (inp) file to min.xyz (from the "go" calculation) in addition to changing the calculation mode to "gs"? The original coordinates
> were stored in some .xyz file. I mean to ask whether Octopus uses the Geometric Optimization coordinates (stored in min.xyz)
> automatically, even if one does not change the .xyz file-name in the input file?

octopus will use the xyz file that is given in the inp file, whatever
its name. If you want to use the one that was generated previously in
an optimization run you have to change the name.

Cheers, Alberto.

> 
> Thanks in advance.
> 
> Regards,
> 
> Nkululeko Nokwara.
>
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> 
>

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Dr. Alberto Castro

Institut fur Theoretisch Physik, Freie Universitat Berlin.
Arnimallee, 14, Berlin 14195 (Deutschland)

Tel:   +49 30 83853028
Fax:   +49 30 83855258
skype: alberto_c_barrigon
email: alberto at physik.fu-berlin.de
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