Dear all, First of all, happy new year!
I am trying to understand the details of Co psp from QE (http://www.quantum-espresso.org/pseudo/1.3/html/Co.html). In specific, I have interests in following psps: Co.rel-pz-n-rrkjus.UPF (http://www.quantum-espresso.org/pseudo/1.3/UPF/Co.rel-pz-n-rrkjus.UPF) Co.pbe-nd-rrkjus.UPF (http://www.quantum-espresso.org/pseudo/1.3/UPF/Co.pbe-nd-rrkjus.UPF) In their <PP_INFO>, can anyone explain me why we have multiple lines 4s, 4p, and 3d sometimes identical occ but sometimes different occ (see below (after ++++) for more details)? I expect that these are related to nonlinear core correction, I am not so sure Your help will ?truly? be appreciated. Sincerely, Chan-Woo +++++++++++++++++++++++++++ For Co.rel-pz-n-rrkjus.UPF, nl pn l occ Rcut Rcut US E pseu 4S 1 0 1.00 2.20000000000 2.50000000000 -0.33855297011 4S 1 0 0.00 2.20000000000 2.50000000000 -0.06831336257 4P 2 1 0.00 2.40000000000 2.60000000000 -0.06564055631 4P 2 1 0.00 2.40000000000 2.60000000000 -0.33727583802 4P 2 1 0.00 2.40000000000 2.60000000000 -0.32443820910 4P 2 1 0.00 2.40000000000 2.60000000000 0.10000000000 3D 3 2 4.00 1.50000000000 2.10000000000 -0.33733396598 3D 3 2 0.00 1.50000000000 2.10000000000 -0.43000000000 3D 3 2 4.00 1.50000000000 2.10000000000 -0.32449570554 3D 3 2 0.00 1.50000000000 2.10000000000 -0.43000000000 For Co.pbe-nd-rrkjus.UPF, nl pn l occ Rcut Rcut US E pseu 4S 1 0 1.00 2.20000000000 2.50000000000 0.00000000000 4S 1 0 0.00 2.20000000000 2.50000000000 0.00000000000 4P 2 1 0.00 2.40000000000 2.60000000000 0.00000000000 4P 2 1 0.00 2.40000000000 2.60000000000 0.00000000000 3D 3 2 8.00 1.50000000000 2.10000000000 0.00000000000 3D 3 2 0.00 1.50000000000 2.10000000000 0.00000000000 ------- Chan-Woo Lee,?Ph.D. Postdoctoral Research Associate Room 265 Department of Chemistry University of Pennsylvania 231 South 34th Street Philadelphia, PA 19104-6323 Phone: 1-215-898-3564 (Office) Email: leechanw at sas.upenn.edu / cwandtj at gmail.com
