calculating energies from NSCF run

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koalad
Posts: 7
Joined: Mon May 14, 2018 4:51 pm

calculating energies from NSCF run

Post by koalad » Tue Jun 05, 2018 4:27 pm

Hello abinit users!

I am planning to calculate the decomposed energies (E_Kin, E_XC,.. etc) from a manually generated charge density, in other words, using NSCF calculation.

However, it seems like if I run an NSCF calculation, the code does not print the energy.

Should I change the code to make an energy output? If so, where should I modify the code?
Or could there be a better way of doing it?

Any comments would be most appreciated.

Thank you very much.

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jzwanzig
Posts: 504
Joined: Mon Aug 17, 2009 9:25 am

Re: calculating energies from NSCF run

Post by jzwanzig » Sat Jun 16, 2018 4:04 pm

If you do an SCF calculation with nstep 1, nline 0, the output will be just the result of the input density.
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com

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