Dear developers and users: I want to use fhi2upf.x to convert 27-Co.LDA.fhi to upf format, but I have some questions: 1.What the wavefunction1-4 should I write? For my Co atom, which is right below?
Wavefunction # 1: label, occupancy > 4S 2 Wavefunction # 2: label, occupancy > 4P 0 Wavefunction # 3: label, occupancy > 3D 7 Wavefunction # 4: label, occupancy > 4F 0 or Wavefunction # 1: label, occupancy > 3S 2 Wavefunction # 2: label, occupancy > 3P 6 Wavefunction # 3: label, occupancy > 4S 2 Wavefunction # 4: label, occupancy > 3D 7 How can I dicide the label for different atom? What is the "rule" for this? Another quetion: If my converted pp is not precise, how can I solve this? Which parameters should I change to enhance the precision?? Thanks! SDWang Southeast University in Nanjing,China -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101013/5fd7b415/attachment.htm
