[Pw_forum] error in relaxation

Paolo Giannozzi giannozz at nest.sns.it
Sat Mar 22 17:20:10 CET 2008

On Friday 21 March 2008 09:34, madhura at jncasr.ac.in wrote:

>  I am using version 3.2 of package to perform surface calculations.

you should as a strict minumum use 3.2.3, that contains many bug fixes

>      lsda relaxation :  a final configuration with zero
>                         absolute magnetization has been found
>      the program is checking if it is really the minimum energy structure
> by performing a new scf iteration without any "electronic" history
> --
> And the job stops till the run time limit is over, even when restarted, it
> gives the same message and nothing happens again till run time gets over.
> Is it going in some kind of infinite loop or something?

it is a bug that has already been fixed, probably in the cvs version


Paolo Giannozzi, Democritos and Udine University 

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