On Sep 26, 2011, at 8:30, Paolo Giannozzi wrote: > energy = 0.00 => "use energy of the bound state" > energy /=0.00 => "use specified energy for pseudization" > It is clumsy and unclear but it was done that way and now it cannot > be changed > without breaking existing data. Anyway, it is documented.
> In the latter case, the pseudo-wavefunction is not used for projection: > it is not guaranteed to be a bund state Yes it is documented in atomic package related guide, but I have not understand it clearly until you explain this. Thanks very much for your patience guidance. Best regards, Wu ----------------------------------------------------------- F, Wu College of Chemistry and Molecular Engineering Peking University ----------------------------------------------------------