[Pw_forum] can't read wavefunction and coords

Gabriele Sclauzero sclauzer at sissa.it
Mon Apr 27 10:50:47 CEST 2009

Dear Jonas

Jonas Baltrusaitis wrote:
> Hi all,
> I am following an example 9 in trying to setup a single input to: 1. optimize structure
> at gamma point 2. calculate scf 3. phonon calculation 4. IR cross section calculation
> What's absolutely not clear from example 9 is how (why) the wavefunction and coords
> gets read from scf calculation part to latter parts. It just does. 

Informations (system configuration, scf potential, wavefunctions...) are exchaged between 
successive steps of a calculations with the programs included in QE through the files 
contained in the directory you specify in outdir variable, and will have prefix as prefix 
(eg. yourprefix.save contains system configuration, PPs, charge density..., yourprefix.wfc 
contains the wavefunction coefficients...)

> Whereas it does not
> into scf run  if I add optimization run before scf and start scf with restart
> directive. It simply disregards my restart command. I was pretty convinced that restart
> will read previous wavefunction but now I just don't know

In principle, if you specify the same prefix and outdir, it should. Have you some evidence 
that it does not?

Anyway, I think you don't need to do an scf after the relax run. You can use the data 
produced by this run as if it was an scf run (in fact it is a sequence of scf steps).




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| Gabriele Sclauzero, PhD Student                  |
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