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Ghost state in Cu TM KB pseudopotential as a function of local component choice
Date: 2010/11/17 04:32
Name: Milica   <milica.todorovic@uam.es>

Mina-san.

I am using ADPACK 2.1 on an AMD Opteron machine to reproduce the original KB-form TM CA pseudopotential for Cu, as published in PRB 43 1993 (1991). That is to say, I include the 3d semi-core states, as well as a 4p unbound state, with s orbital taken as the local component in the KB form. The resulting non-separable pseudopotentials and charge density appear very similar to results obtained using different pseudopotential generator codes (also the published data), apart from a notable ghost state in the separable component of the l=2 (d) orbital pseudopotential. It is located just below 1 Ha in the log. derivative evaluated at 2.6 bohr.

The input file is posted below.
The ghost state disappears when d orbital is used as the local component (only local.part.vps flag is changed) as there is now no separable contribution. The calculation stops (no appropriate parameter c2 value) when p is the local component, so I cannot check if there is a problem with the calculation of projectors. I am not sure if the problem somehow arises from the semi-core 3d level in the pseudo.NandL group, which means that line 0 is not specified in the local.part.vps flag (as is default): in principle, this should not matter.

I would prefer to proceed with s orbital as the local component, please advise if you can reproduce my problem and if you can advise me on how to avoid it.
Many thanks in advance,

Milica

========== Cu_Ca.inp ==========

#
# File Name


System.CurrrentDir ./ # default=./
System.Name Cu_CA
Log.print OFF # ON|OFF

System.UseRestartfile YES # NO|YES, default=NO
System.Restartfile Cu_CA # default=null

#
# Calculation type
#

eq.type sdirac # sch|dirac
calc.type VPS # ALL|VPS|PAO
xc.type LDA # LDA|GGA

#
# Atom
#

AtomSpecies 29
max.ocupied.N 4
total.electron 29.0
valence.electron 11.0
<ocupied.electrons
1 2.0
2 2.0 6.0
3 2.0 6.0 10.0
4 1.0 0.0 0.0 0.0
ocupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin -7.8 # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax 3.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num 9000 # default=4000
grid.num.output 2000 # default=2000

#
# SCF
#

scf.maxIter 40 # default=40
scf.Mixing.Type Simple # Simple|GR-Pulay
scf.Init.Mixing.Weight 0.10 # default=0.300
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.700 # default=0.800
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 4 # default=6
scf.criterion 1.0e-8 # default=1.0e-9

#
# Pseudo potential, cutoff (A.U.)
#

vps.type TM # BHS|TM
number.vps 3
<pseudo.NandL
0 3 2 2.08
1 4 0 2.08
2 4 1 2.30
pseudo.NandL>
Blochl.projector.num 1 # default=1 which means KB-form
local.type Simple # Simple|Polynomial
local.part.vps 1 # default=0
local.cutoff 2.08 # default=smallest_cutoff_vps
local.origin.ratio 3.40 # default=3.0
log.deri.RadF.calc on # ON|OFF
log.deri.MinE -2.0 # default=-3.0 (Hartree)
log.deri.MaxE 2.5 # default= 2.0 (Hartree)
log.deri.num 200 # default=50
<log.deri.R
0 2.6
1 2.6
2 2.6
log.deri.R>
ghost.check on # ON|OFF

#
# Core electron density for partial core correction
# pcc.ratio=rho_core/rho_V,
# pcc.ratio.origin = rho_core(orgin)/rho_core(ip)
#

charge.pcc.calc off # ON|OFF
pcc.ratio 0.05 # default=1.0
pcc.ratio.origin 4.0 # default=6.0

#
# Pseudo atomic orbitals
#

maxL.pao 3 # default=2
num.pao 5 # default=7
radial.cutoff.pao 8.0 # default=5.0 (Bohr)
height.of.wall 20000.0 # default=4000.0 (Hartree)
rising.edge 0.2 # default=0.5(Bohr),r1=rc-rising.edge
search.LowerE -3.000 # default=-3.000 (Hartree)
search.UpperE 20.000 # default=20.000 (Hartree)
num.of.partition 1200 # default=300
matching.point.ratio 0.67 # default=0.67

======= end of Cu_Ca.inp =======
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