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Generation of a Pseudopotential for gold
Date: 2009/03/21 03:11
Name: Giovani Faccin   <gfaccin@ifi.unicamp.br>

Dear OpenMX users,

I've been trying to generate good vps/pao files for gold. Using adpack I tried several different parameter setups, until I reached a result where I could evaluate the bulk equilibrium distance with an error of 1.18%, and the bulk modulus with an error of 0.78%, which is very nice. However, when trying the gold dimer, I'm getting very bad results; the equilibrium distance evaluates to around 1 Angstrom, which is a very underestimated value.I'm not very sure how I could proceed to improve the dimer results. Even if the bulk results get a bit worse, having a good dimer estimation is crucial to my purpose.I'm attaching below the adpack's input file I used, together with the openmx input file for the dimer. Perhaps one of you experient users would share some light on this issue?

Thanks in advance!

Giovani Faccin

========================================================================
#Adpack file
#
# File Name
#

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

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

#
# Calculation type
#

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

#
# Atom
#

AtomSpecies 79
max.ocupied.N 6
total.electron 79.0
valence.electron 11.0
<ocupied.electrons
1 2.0
2 2.0 6.0
3 2.0 6.0 10.0
4 2.0 6.0 10.0 14.0
5 2.0 6.0 10.0 0.0 0.0
6 1.0 0.0 0.0 0.0 0.0 0.0
ocupied.electrons>

#
# parameters for solving 1D-differential equations
#

grid.xmin -7.0 # default=-7.0 rmin(a.u.)=exp(grid.xmin)
grid.xmax 4.0 # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num 4000 # default=4000
grid.num.output 2000 # default=2000

#
# SCF
#

scf.maxIter 500 # default=40
scf.Mixing.Type Simple # Simple|GR-Pulay
scf.Init.Mixing.Weight 0.30 # default=0.300
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.800 # default=0.800
scf.Mixing.History 5 # default=5
scf.Mixing.StartPulay 6 # default=6
scf.criterion 1.0e-9 # default=1.0e-9

#
# Pseudo potetial, cutoff (A.U.)
#
#Aqui observe que o raio de corte tem que fazer sentido com o raio do atomo. Olhar webelements.com
vps.type TM # BHS|TM
number.vps 2
<pseudo.NandL
0 5 2 2.0
1 6 0 2.2
pseudo.NandL>

Blochl.projector.num 1 # default=1 which means KB-form
local.type polynomial # Simple|Polynomial
local.part.vps 0 # default=0
local.cutoff 0.8 # default=smallest_cutoff_vps
local.origin.ratio 3.0 # default=3.0
log.deri.RadF.calc on # ON|OFF
log.deri.MinE -3.0 # default=-3.0 (Hartree)
log.deri.MaxE 2.0 # default= 2.0 (Hartree)
log.deri.num 50 # default=50
<log.deri.R
0 3.5 3.5
2 3.5 3.5
log.deri.R>
ghost.check off # 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 on # ON|OFF
pcc.ratio 1.75 # default=1.0
pcc.ratio.origin 0.4 # default=6.0

#
# Pseudo atomic orbitals
#

maxL.pao 4 # default=2
num.pao 5 # default=7
radial.cutoff.pao 5.0 # default=5.0 (Bohr) #Ouro tem raio atomico de 2.72 no bulk
height.of.wall 4000.0 # default=4000.0 (Hartree)
rising.edge 0.5 # 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 300 # default=300
matching.point.ratio 0.70 # default=0.67

========================================================================

# OpenMX File for the gold dimer
# File Name
#

System.CurrrentDirectory ./ # default=./
System.Name openmxcalc
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (1-3)
DATA.PATH ../DFT_DATA

#
# Definition of Atomic Species
#

Species.Number 1
<Definition.of.Atomic.Species
Au Au_CA-s2p2d2 Au_CA
Definition.of.Atomic.Species>

#
# Atoms
#

Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Au 0.0000 0.0000 0.0000 5.0 6.0
2 Au 2.0000 0.0000 0.0000 5.0 6.0
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
8.0 0.0 0.0
0.0 8.0 0.0
0.0 0.00 8.0
Atoms.UnitVectors>

#
# SCF or Electronic System
#

scf.XcType LDA # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization off # On|Off
scf.partialCoreCorrection On # On|Off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 200.0 # default=150 (Ry)
scf.Ngrid 20 20 20
scf.maxIter 10000 # default=40
scf.EigenvalueSolver band # Recursion|Cluster|Band
scf.Kgrid 7 7 7 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.30 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.400 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 13 # default=6
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)

#
# 1D FFT
#

1DFFT.NumGridK 900 # default=900
1DFFT.NumGridR 900 # default=900
1DFFT.EnergyCutoff 3600.0 # default=3600(Ry)

#
# MD or Geometry Optimization
#

MD.Type Opt # Opt|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.maxIter 100000 # default=1
MD.TimeStep 1 # default=0.5 (fs)
MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr)

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