WIEN2k is an all electron Muffin Tin model, that is, outside the Muffin Tin radius, Rmt, it uses plane waves, inside Rmt it uses atomic-like orbitals, that are all electron. In this model the all electron calculation takes little time since it is inside the Muffin Tin sphere. Outside Rmt the lowest energy orbitals have very little contribution, at most 1%.
________________________________ De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de forouzan ghaderi <forouzanghad...@yahoo.com> Enviado: lunes, 22 de agosto de 2016 02:17:48 a. m. Para: Wien@zeus.theochem.tuwien.ac.at Asunto: [Wien] (no subject) Hi to all. please tell me how can i use pseudopotential in initial calculation to take a shorter time in computation LAPW1? thanks a lot.
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