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about restart file
Date: 2005/04/27 21:31
Name: s. j. luo   <sjluo@phys.ntu.edu.tw>

Hi,

When I do geometry optimization, I have specified "on" for "scf.restart". In the first two MD iterations, in the file *.std, it appears "<rstart> found restart files", but in the third MD iteration, it appear
"Failed (1) in roading the restart file ./Fe.rst5
Failed (1) in roading the restart file ./Fe.rst4
Failed (1) in roading the restart file ./Fe.rst2
Failed (1) in roading the restart file ./Fe.rst1
Failed (1) in roading the restart file ./Fe.rst3
<Restart> Could not find restart files"

and the results change rapidly and become bad.

I do not know why and how to solve the problem

sj luo
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Re: about restart file ( No.1 )
Date: 2005/04/28 21:45
Name: T.Ozaki

Hi,

It is not a program bug, but a normal behaviour in current OpenMX.

As you can see in "RestarFileDFT.c", the restart file consists
of non-zero Hamiltonian matrix elements. So, if the number of
non-zero Hamiltonian elements changes as a result of structural change,
OpenMX thinks that the restart file is inappropriate for the restarting,
and give up using it. The message "Failed (1)" is exactly the case.

But you rarely see this message as structure optimization goes on.

Regards,

T.Ozaki
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