On 4 Mar 2016 7:13 a.m., "Athul M" <[email protected]> wrote: > > > Hello everybody at the PW forum, > > I am Athul Muralidhar, a student from SRM University,India.I have just started to learn PWScf and have certain doubts regarding the same. > > I am working on a fcc type TiH2 system, I constructed the unit cell and relaxed the structure. > Took the relaxed co ordinates and set up an scf run. They were running fine. > > Here's where i got stuck, and some of my doubts are: > > 1.Should i run an nscf run before going for dos.x/pp.x ? (as this is not the case in VASP)
You can, but it is not required. You may want to do an nscf calculation with more k-points to improve the resolution of your DOS. > > 2.If i run an nscf run, should the 'occupation' be 'tetrahedra' or the same one as the scf run? They are both valid choices. > > 3. If i had used "tetrahedra' in 'occupation' in the nscf run, what should i do to get a dos and a pdos plot? The same as with any other occupation. > > Hope you guys can help, > > Thanks in advance for you time! > > > > - Athul Muralidhar, > Student,SRM University > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
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