Dear all: I download the NCPP pseuodopotential for Li from abinit website and use the fhi2upf.x tools to convert to UPF format. the electron configuration of Li element is 1s2 2s2. So I input the parameter of '' label, occupancy" :
------------------ Wavefunction # 1: label, occupancy > 2s 1 Wavefunction # 2: label, occupancy > 2p 0 Wavefunction # 3: label, occupancy > 3s 0 Wavefunction # 4: label, occupancy > 3p 0 ------------------ I don't know whether the input is right? But I feel something were wrong in the converted UPF file . ------------------ nl pl l occupancy 2s 0 0 1 2p 0 1 0 3s 0 2 0 3p 0 3 0 ------------------ Why the l value of 3s and 3p state is 2 and 3 ? whether it is the result of the wrong input? According Paolo's advices that "the labels of l=0 to lmax valence orbitals (in the order:s,p,d,f,..)and a reasonable value for their occupancy" in previous Questions, the input is changed into: ------------------ Wavefunction # 1: label, occupancy > 2s 1 Wavefunction # 2: label, occupancy > 2p 0 Wavefunction # 3: label, occupancy > 2d 0 Wavefunction # 4: label, occupancy > 2f 0 ------------------ however the l value conflict with the n value in this case, the converted file seem to be right. ------------------ nl pl l occupancy 2s 0 0 1 2p 0 1 0 2d 0 2 0 2f 0 3 0 ------------- So I was confused by the case, which input is right and how to do with the "light atom" case? Could someone tell me? Thanks in advance! Wang Di -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100827/a40aeb96/attachment.htm
