[Wien] Restoring a MSR1a

Salman Zarrini salman.zarrini at tu-darmstadt.de
Mon Mar 24 11:59:35 CET 2014

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,


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