Dear All, I am trying to generate a pseudopotential by ld1.x code in espresso. I have two questions about this process. First, in a example to generate Pt pseudopotential in atomic_doc, the configuration of pseudo is specified as following 7 5D 3 2 4.00 0.00 2.10 2.40 1.50 5D 3 2 0.00 -0.20 2.10 2.40 1.50 5D 3 2 4.00 0.00 2.10 2.40 2.50 5D 3 2 0.00 -0.20 2.10 2.40 2.50 6P 2 1 0.00 -0.00 3.30 3.30 0.50 6P 2 1 0.00 -0.00 3.40 3.40 1.50 6S 1 0 2.00 0.00 2.60 2.60 0.50
I don't know why, for example, 5D orbitals need four lines? I am confused because I think I can put quantum numbers, occupation and match radius in one line.... Moreover, what does the last number (1.50, 2.50...) represent? Secondly, after plotting logarithmic derivatives, I found some 'sparks', both in atomic and pseudo wave functions. I would like to know if this is a sign of trouble? For atomic wave functions, I have a 'spark' in deep place (negative energy), and for pseudo wave function, I have a 'spark' at energy 0. I appreciate any help and thank you in advance. Best Wishes jia -- Jia Chen Dept of Chemistry Princeton University Princeton, NJ 08544
