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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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