[Pw_forum] Understanding Co psp (by Dr. Andrea Dal Corso) from QE website

[Chan-Woo Lee]

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:pw_forum-bounces at pwscf.org] 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


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