Hi Amir, The calculation for geometry optimization does not require data from any previous scf runs - It is a separate calculation. You need to use the same pw.x program that you use for scf. But just change the calculation parameter in &control namelist to 'relax' or 'vc-relax'. Apart from that, your input file is quite similar to that for scf. Sridhar Purdue University
On Wed, Oct 21, 2015 at 7:51 PM, Mofrad, Amir Mehdi (MU-Student) < [email protected]> wrote: > Hi all, > > > I have done an SCF calculation on a silicon unit cell and I want to do a > structural (geometry) optimization next. The documentation for this purpose > was not that helpful and I have a couple of questions, for instance should > I use the data generated from the scf calculation or should I define a > thoroughly different input file for this calculation? What is the command > to do so? Is it the same as pw.x or something else? Any help would be > appreciated. > > > Thank you, > > > Amir > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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