Hello all,
Is there a way to save the wavefunctions that result from the scf cycle at each MD step? (BO md via pw.x) What I mean is, to have the ability to run other executables e.g. pp.x, gipaw.x, etc. using the electronic structure that was computed at EACH md step, thus being able to calculate quantities along the md trajectory. I see the parameter > "diskio"= "'high': save all data to disk at each SCF step That doesn't sound like exactly what I'm looking for, but perhaps I'm wrong. It is obviously possible in an N step md run to grab the N sets atomic positions, and re-run 'scf' N times, but this is less efficient. Thanks -- Allen Majewski ------------------ Physics Department University of Florida, NPB B134 majew...@phys.ufl.edu 630 484 1345
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