For me vc-relax is practically more convenient: you do not need make additional operations
2016-08-02 2:07 GMT+04:00 Mofrad, Amir Mehdi (MU-Student) < [email protected]>: > Dear all, > > > Based on the materials available on the internet, I have realized that > apparently there are two ways to find the lattice constant: > > > 1. After finding the the converged cutoff from scf calculations, use that > value for different lattice parameters and find the corresponding minimum > energy. > > 2. Use "vc-relax" for different values of cutoff and find the lattice > constant that gives you the minimum energy. > > > Which one is more accurate? And, is there more than that to do find the > lattice parameter? > > > P.S. I want to find the lattice constant of a material consisting only of > Si and O. > > > Any help would be thoroughly appreciated. > > > Best, > > > Amir M. Mofrad > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Best wishes, Maxim Arsent'ev, Ph.D. (Chemistry) Laboratory of research of nanostructures Institute of Silicate Chemistry of RAS
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