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 & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
