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) 2.If i run an nscf run, should the 'occupation' be 'tetrahedra' or the same one as the scf run? 3. If i had used "tetrahedra' in 'occupation' in the nscf run, what should i do to get a dos and a pdos plot? Hope you guys can help, Thanks in advance for you time! - Athul Muralidhar, Student,SRM University
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