Wei Zhou ha scritto: > dear all users > I feel puzzled about the number of Projectors in uspp , how this value is determine.
Dear Wei Zhou, the number of projectors is chosen arbitrarily by the psudopotential author in order to trade off accuracy and efficiency. Usually you take two projectors per each ultrasoft wavefunction and only one for norm-conserving ones (they can coexist in the same pseudo). More projectors are added only in some specific cases, as far as I know for reproducing more accurately high-energy (normally empty) bands. regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ ---------------------------------------------------------------- SISSA Webmail https://webmail.sissa.it/ Powered by SquirrelMail http://www.squirrelmail.org/
