Dear all, I want someone to give me the gist of all properties that can be calculated and all physical quantities that can be obtained by using pw.x executable. I am interested in nanosystems. I have seen supercell approach written in every paper but I want to make it clear what it actually is? How do we use it for doing structural optimization of nanosystem? I expect some simple examples which can clarify the basic approach.
Thank you in advance -- Sapna Bondwal Research Scholar Theoretical Chemistry Lab IIT ROORKEE
_______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
