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). HTH GS -- o ------------------------------------------------ o | Gabriele Sclauzero, PhD Student | | c/o: SISSA & CNR-INFM Democritos, | | via Beirut 2-4, 34014 Trieste (Italy) | | email: sclauzer at sissa.it | | phone: +39 040 3787 511 | | skype: gurlonotturno | o ------------------------------------------------ o
