the variable input_dft overwrites the exchange and correlation functional used in the calculation. It does not change any other detail of the pseudopotential file. ncpp/uspp/paw describe how the pseudoatom mimic the orthogonality to the (removed) core electrons. This is feature is not modified by input_dft stefano
On 03/29/2011 07:44 PM, Duy Le wrote: > Dear all, > It is a naive question. > As I understand, if we specify input_dft=PBESol, PBE, revpbe... the > code will override value from provided potentials. > So, could any one please explain for me what type of pseudo potential > (ultrasolf, normconserving, or paw) used if we use input_dft? > > Thank you. > > -------------------------------------------------- > Duy Le > PhD Student > Department of Physics > University of Central Florida. > > "Men don't need hand to do things" > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
