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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