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