Thank you for your reply, Prof. Giannozzi. I will only focus on non-spin-orbit psp for now. While you explained that for two projectors,"typically", one is the bound state, the other is for some suitably chosen energy. My question is that E_pseu are identical for each L projector. For instance, two 4p projectors are identical. Also, two 3d projectors are identical except their different occupations (8.00 and 0.0 respectively). Is this normal? Two projectors with same E level?
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 Thank you for your help in advance. Chan-Woo ------- 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 -----Original Message----- From: pw_forum-bounces at pwscf.org [mailto:[email protected]] On Behalf Of Paolo Giannozzi Sent: Monday, January 09, 2012 5:21 AM To: PWSCF Forum Subject: Re: [Pw_forum] Understanding Co psp (by Dr. Andrea Dal Corso) from QE website On Sun, 2012-01-08 at 17:03 -0500, Chan-Woo Lee wrote: > can anyone explain me why we have multiple lines 4s, 4p, and 3d > sometimes identical occ but sometimes different occ (..)? > For Co.rel-pz-n-rrkjus.UPF, rel = with spin orbit > 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 two L=0 projectors: one generated starting from a bound 4S state at its energy, the other from an unbound state at an energy given in input > 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 As above for L=1, but now there are J=1/2 and J=3/2 projectors > 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 As above for L=2 (occupations of reference state: 4 electrons om J=3/2, 4 electrons in J=5/2 states) > For Co.pbe-nd-rrkjus.UPF, no spin orbit > 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 two L=0, two L=1, two L=2 projectors. Typically, one is the bound state, the other is for some suitably chosen energy P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
