Not enough data for PAO |
- Date: 2008/04/23 20:17
- Name: Mauro
<mauro.mantega.it@gmail.com>
- Hello,
I built up a .pao file with maxL.pao=1 (without problems) but when I run openMx on the
Si-bulk system I have the error message:" Not enough data for PAO ". Could someone help me?
Thank you in advance
Mauro
The .inp file for the pao generation follows:
#
# File Name
#
System.CurrrentDir ./ # default=./
System.Name Si5.0-5-L1
Log.print ON # ON|OFF
System.UseRestartfile NO # NO|YES, default=NO
System.Restartfile Si_CA # default=null
#
# Calculation type
#
eq.type sdirac # sch|sdirac|dirac
calc.type PAO # ALL|VPS|PAO
xc.type LDA # LDA|GGA
#
# Atom
#
AtomSpecies 14
max.ocupied.N 3
total.electron 14.0
valence.electron 4.0
<ocupied.electrons
1 2.0
2 2.0 6.0
3 2.0 2.0 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 3.1 # default= 2.5 rmax(a.u.)=exp(grid.xmax)
grid.num 10000 # default=4000
grid.num.output 2000 # default=2000
#
# SCF
#
scf.maxIter 35 # 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 0.800 # default=0.800
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 4 # default=6
scf.criterion 1.0e-13 # default=1.0e-9
#
# Pseudo potetial, cutoff (A.U.)
#
vps.type TM # BHS|TM
number.vps 3
<pseudo.NandL
0 3 0 1.60
1 3 1 1.60
2 3 2 1.30
pseudo.NandL>
Blochl.projector.num 2 # default=1 which means KB-form
local.type polynomial # Simple|Polynomial
local.part.vps 2 # default=0
local.cutoff 1.50 # default=smallest_cutoff_vps
local.origin.ratio 4.80 # default=3.0
log.deri.RadF.calc ON # ON|OFF
log.deri.MinE -2.0 # default=-3.0 (Hartree)
log.deri.MaxE 2.0 # default= 2.0 (Hartree)
log.deri.num 50 # default=50
<log.deri.R
0 2.2
1 2.2
2 2.5
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 0.02 # default=1.0
pcc.ratio.origin 8.0 # default=6.0
#
# Pseudo atomic orbitals
#
maxL.pao 1 # default=2
num.pao 5 # default=7
radial.cutoff.pao 5.0 # 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
@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@@
...and this is the openMx input file:
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name Si-CutOff-5PF-OO-L1-5.0
DATA.PATH ../../
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (1-3)
#
# restart using a restart file, *.rst
#
scf.restart off # on|off,default=off
#
# Definition of Atomic Species
#
Species.Number 1
<Definition.of.Atomic.Species
Si Si5.0-s2p2d1 Si_LDA
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU|FRAC
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 Si 0.000000 0.000000 0.000000 2.0 2.0
2 Si 1.355000 1.355000 1.355000 2.0 2.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
0.000000000000 2.715350000000 2.71535000000
2.715350000000 0.000000000000 2.71535000000
2.715350000000 2.715350000000 0.00000000000
Atoms.UnitVectors>
#
# SCF or Electronic System
#
scf.XcType LDA # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization off # On|Off
scf.Hubbard.U off # On|Off
#scf.Hubbard.Occupation # onsite|full|dual
#Hubbard.U.value
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 150.0 # default=150 (Ry)
scf.maxIter 40 # default=40
scf.EigenvalueSolver band # Recursion|Cluster|Band
scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr
scf.Kgrid 7 7 7 # means 4x4x4
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diisk|Gr-Pulay
scf.Init.Mixing.Weight 0.30 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.40 # default=0.40
scf.Kerker.factor 1.0 # default=1.0
scf.Mixing.History 6 # default=6
scf.Mixing.StartPulay 12 # 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)
#
# Orbital Optimization
#
orbitalOpt.Method Restricted # Off|Unrestricted|Restricted
orbitalOpt.InitCoes Symmetrical # Symmetrical|Free
orbitalOpt.initPrefactor 0.1 # default=0.1
orbitalOpt.scf.maxIter 20 # default=12
orbitalOpt.MD.maxIter 10 # default=5
orbitalOpt.per.MDIter 1000 # default=1000000
orbitalOpt.criterion 1.0e-4 # default=1.0e-4 (Hartree/borh)^2
#
# output of contracted orbitals
#
CntOrb.fileout on # on|off, default=off
Num.CntOrb.Atoms 1 # default=1
<Atoms.Cont.Orbitals
1
Atoms.Cont.Orbitals>
#
# SCF Order-N
#
orderN.HoppingRanges 5.0 # default=5.0 (Ang)
orderN.NumHoppings 2 # default=2
orderN.KrylovH.order 400 # default=400
#
# MD or Geometry Optimization
#
MD.Type Opt # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.Opt.DIIS.History 7 # default=7
MD.Opt.StartDIIS 5 # default=5
MD.maxIter 500 # default=1
MD.TimeStep 1.0 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr) ~0.005 eV/A
#
# Band dispersion
#
# if <Band.KPath.UnitCell does not exist,
# the reciprical lattice vector is employed.
Band.dispersion off # on|off, default=off
Band.Nkpath 5
<Band.kpath #CDML setting
30 0.0 0.0 0.0 0.5 0.0 0.5 g X
30 0.5 0.0 0.5 0.5 0.25 0.75 X W
30 0.5 0.25 0.75 0.5 0.5 0.5 W L
30 0.5 0.5 0.5 0.0 0.0 0.0 L g
30 0.0 0.0 0.0 0.5 0.0 0.5 g X
Band.kpath>
#
# MO output
#
MO.fileout off # on|off
num.HOMOs 1 # default=1
num.LUMOs 1 # default=1
MO.Nkpoint 2 # default=1
<MO.kpoint
0.0 0.0 0.0
0.3 0.0 0.0
MO.kpoint>
#
# DOS and PDOS
#
Dos.fileout off # on|off, default=off
Dos.Erange -20.0 20.0 # default = -20 20
Dos.Kgrid 12 12 12 # default = Kgrid1 Kgrid2 Kgrid3
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Re: Not enough data for PAO