[Pw_forum] use of starting_magnetization value when restarting an lsda cal.
Stefano de Gironcoli
degironc at sissa.it
Fri Jun 23 11:37:12 CEST 2006
It is ok to restart a calculation w/o removing starting_magnetization
The starting magnetization info is used when the starting potential is
computed from atomic charges. This is usual case when starting from
When you restart a calculation the first potential is read from file and
the starting_magnetization keywords are not used and make no harm.
On Fri, 23 Jun 2006, PRASENJIT GHOSH wrote:
> Dear all,
> I'm using PWscf to do lsda calculations on clusters.
> What I'm worried about is when restarting the cal. is it correct to
> provide a value of the initial_magnetization because on doing so one may
> loose the information regarding the magnetization from the previous run?
> I also tried to restart the calculation without the
> "initial_magnetization" flag but the code is asking for an initial value.
> Can anyone please throw some light on this issue?
> With regards,
> PRASENJIT GHOSH,
> Ph. D STUDENT,
> THEORETICAL SCIENCES UNIT,
> JAWAHARLAL NEHRU CENTRE,
> JAKKUR P. O.,
> BANGALORE - 560064,
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