[Octopus-users] Resuming a ground state calculation

Wed Jun 3 13:53:28 WEST 2009

Hi everyone,

When resuming a ground state calculation after optimizing the structure, should one also change the .xyz coordinate file-name in the input (inp) file to min.xyz (from the "go" calculation) in addition to changing the calculation mode to "gs"? The original coordinates were stored in some .xyz file. I mean to ask whether Octopus uses the Geometric Optimization coordinates (stored in min.xyz) automatically, even if one does not change the .xyz file-name in the input file?

Thanks in advance.

Regards,

Nkululeko Nokwara.

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