[Pw_forum] pressure

[Lorenzo Paulatto]

On Thu, 12 Jan 2012 12:56:23 +0100, bhabya sahoo <bdslipun at gmail.com>  
wrote:
> i know this how the program calculates?

It would be way too long to explain here; you can check it on electronic  
structure books, i.e.
R.M. Martin, Electronic Structure, chapter 3.3 and appendix G

In the code, various terms (e.g. contributions from ultrasoft,  
core-correction, local potential...) are computed in the following  
subroutines:
./PW/addusstress.f90
./PW/stres_cc.f90
./PW/stres_loc.f90
./PW/stres_ewa.f90
./PW/stres_gradcorr.f90
./PW/stres_knl.f90
./PW/stres_us.f90
./PW/stress.f90
./PW/stres_hub.f90
./PW/forces_bp_efield.f90
./PW/stres_har.f90


bests


-- 
Lorenzo Paulatto IdR @ IMPMC/CNRS & Université Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
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