[Wien] Restoring a MSR1a

[Peter Blaha]

Changing the initial distance to d2 is of course possible without 
starting from the beginning.

The only restriction is that the symmetry must not change.
So in case you did put the H2O molecule in a special way to preserve 
some symmetry, you must keep this. If H2O was anyway in a very general 
position, you don't have to worry.

On 03/24/2014 11:59 AM, Salman Zarrini wrote:
> +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
> Dear Wien2k user,
>
> I have a converged "MSR1a" calculation of a single water molecule on top
> of a partly free (partly frozen) surface while the initial distance
> between them is  "d1", I want to recalculate exactly the same job
> (MSR1a), but with the new initial distance between the molecule and
> surface let's say "d2".  I know when and how to save and restore a
> converged job for changing factors like "RmtKmax", "k-point", "Gmax" and
> so on, however, I am not sure if it is possible to do the same for
> changing the initial distance from "d1" to "d2" as well, or I have a
> completely new system which has to be started from the beginning. Any
> helpful command would be appreciated in advance.
>
> Sincerely yours,
>
> Salman
> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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