Nonlocal E from HGH pseudopotentials

danny@chem.wisc.edu · Post by **danny@chem.wisc.edu** » Thu May 03, 2012 11:37 pm

Dear ABINIT Discussion Forum,

I am trying to partition the non-local component of the total energy into contributions from individual atoms. After looking through the lists of input variables, it seemed that the easiest approach would be to collect the plane wave coefficients from the WFK file, and manually compute the nonlocal energy using expression given in Hartwigsen, Goedecker, Hutter, PRB58, 3641. After writing a program to do this, I found that I could correctly recover the non-local energy output by ABINIT, but only if I remove the factor (-1)^l at the beginning of the expression for V_l(g,g'). I was wondering if you might have any ideas about where this factor went? I thought that perhaps it might have been absorbed into the h_i_j_l parameters of the pseudopotential.

Thank you very much for your help!

Danny