Hello again, Thanks alot for the clarifications and the examples. They were super useful. I am able to generate a good dos plot with these inputs, they really helped.
Thanks again for your time and consideration Mr.Wellendorff and Mr. Paulatto, -Athul Muralidhar, Student, SRM University, India On 4 March 2016 at 12:54, Jess Wellendorff <[email protected] > wrote: > 1. For dos.x, yes you should do a nscf run with a denser k-point grid than > you used for the scf calculation. Do not know pp.x. > 2. You should use 'tetrahedra' for the nscf run. > 3. if you used 'tetrahedra' for the nscf, you do not need to specify this > in the dos.x calculation. The output dos file will be generated using the > tetrahedron method. > > Examples attached. > > > On 03/04/2016 07:07 AM, Athul M 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) > > 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 > > > _______________________________________________ > Pw_forum mailing > [email protected]http://pwscf.org/mailman/listinfo/pw_forum > > > -- > Jess Wellendorff > Scientific Specialist > QuantumWise A/S > Fruebjergvej 3 > Postbox 4 > DK-2100 Copenhagen > Denmark > > web: www.quantumwise.com > email: [email protected] > -- > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- - Athul Muralidhar
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