Dear, Kindly provide your affiliation before posting. For your first question, you can directly do vc-relax calculation if your input file is correct. You can also tuned so many parameters in optimization with some care using 'cell_dofree' parameter in &cell flag. Also you must run some tutorials provided in the qe distribution before the serious calculation. Hope it will hope you.
-- Regards Dr. Bramha P Pandey Asstt. Prof. ECE Deptt. GLA University, Mathura (U.P) India-281406. On Wed, May 31, 2017 at 9:17 AM, <[email protected]> wrote: > Hi all, > I am beginner in using Quantum Espresso. I want to know about the > optimization of lattice parameters. > 1. First we need to run scf than vc-relax or vice-versa? > 2. what is the flow chart of optimization. > 3. To find optimized lattice parameters, one should vary one lattice > parameter by keeping other two parameters constant. Is there any-other way > to find out these? > > Thanks > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
