On Tuesday 14 April 2009 05:19, shangy wrote: > When I run the fhi2upf.x, it asked the "Wavefunction label and occupancy" > [...] I tried it like this > --------------------- > Wavefunction # 1: label, occupancy > 4s 2 > Wavefunction # 2: label, occupancy > 4p 2 > Wavefunction # 3: label, occupancy > 4d 0 > Wavefunction # 4: label, occupancy > 4f 0 > --------------------- > but I don't know if it is right?
the FHI format doesn't contain - to the best of my very limited knowledge - any information on the electronic configuration used to generate the pseudopotential. Atomic orbitals are actually used only to produce the starting wavefunctions and charge density for self-consistency. You should specify the labels of l=0 to lmax valence orbitals (in the order:s,p,d,f,..) and a reasonable value for their occupancy. You have Ge with 4 valence electrons, so your choice seems to be correct. Paolo -- Paolo Giannozzi, Democritos and Udine University
