orbital optimization problem:scaling factor diverging |
- Date: 2008/05/14 19:53
- Name: Mauro
<mantegm@tcd.ie>
- Hello all!
I am having problem with the Orbital Optimization of Cobalt (bulk-HCP).
In particular, looking at the .OUT file in the OrbOpt part, one can see that the "Scaling factor" and the "Norm of derivatives" start to "diverge" bringing to unreasonable results (nan). Here an example of output:
<Opt_Contraction> Scaling factor = 3992853442549798912.000000000000
<Opt_Contraction> Norm of derivatives = 4072377.042127848603
Has someone had the same problem? Any suggestion?
thank you in advance
Mauro
this is my input file:
#
# File Name
#
System.CurrrentDirectory ./ # default=./
System.Name Co-rlx-4.000-easy
DATA.PATH /home/mantega/openmx3.3/DFT_DATA/
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
Co Co7.0-s32p32d32f31 Co_LDA
Definition.of.Atomic.Species>
#
# Atoms
#
Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU|FRAC
<Atoms.SpeciesAndCoordinates # Unit=Ang.
1 Co 0.500000 0.288675 0.25000 9.0 6.0
2 Co 0.500000 -0.288675 0.75000 6.0 9.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors # unit=Ang.
1.25355 -2.1712123 0.000000
1.25355 2.1712123 0.000000
0.00000 0.0000000 4.000 # original: 4.068600
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 5000 # 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 EF # Nomd|Opt|DIIS|BFGS||RF|EF|NVE|NVT_VS|NVT_NH
MD.Opt.DIIS.History 3 # default=3
MD.Opt.StartDIIS 5 # default=5
MD.maxIter 1 # 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
and this is a part of .OUT file:
MD= 1 orbitalOpt_iter= 4 G-SCF=80 L-SCF=20
<Poisson> Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
<Band> Eigenvalue problem...
KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857
KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857
KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857
<Band_DFT> Eigen, time=2.894107
<Band_DFT> DM, time=7.580836
Atom 1 MulP 6.1463 6.1463 sum 12.2926
Atom 2 MulP 8.8537 8.8537 sum 17.7074
<Opt_Contraction> Scaling factor = 0.000000000000
<Opt_Contraction> Norm of derivatives = 168455.562418685120
<DFT> Total Spin Moment (muB) = 0.000000000000
<DFT> Mixing_weight= 0.400000000000
<DFT> Uele = -33.925769668737 dUele = 0.000052473459
<DFT> NormRD = 0.000081490955 Criterion = 0.000001000000
***************** Orbital optimization **************
MD= 1 orbitalOpt_iter= 5 G-SCF=81 L-SCF= 1
<Poisson> Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
<Band> Eigenvalue problem...
KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857
KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857
KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857
<Band_DFT> Eigen, time=2.877654
<Band_DFT> DM, time=7.014796
Atom 1 MulP 6.1463 6.1463 sum 12.2926
Atom 2 MulP 8.8537 8.8537 sum 17.7074
<DFT> Total Spin Moment (muB) = 0.000000000000
<DFT> Mixing_weight= 0.400000000000
<DFT> Uele = -33.925815195785 dUele = 0.000045527048
<DFT> NormRD = 0.000043485346 Criterion = 0.000001000000
***************** Orbital optimization **************
MD= 1 orbitalOpt_iter= 5 G-SCF=82 L-SCF= 2
<Poisson> Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
<Band> Eigenvalue problem...
KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857
KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857
KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857
<Band_DFT> Eigen, time=2.588650
<Band_DFT> DM, time=7.133695
Atom 1 MulP 6.1463 6.1463 sum 12.2926
Atom 2 MulP 8.8537 8.8537 sum 17.7074
<DFT> Total Spin Moment (muB) = 0.000000000000
<DFT> Mixing_weight= 0.400000000000
<DFT> Uele = -33.925850451582 dUele = 0.000035255797
<DFT> NormRD = 0.000029206053 Criterion = 0.000001000000
***************** Orbital optimization **************
MD= 1 orbitalOpt_iter= 5 G-SCF=83 L-SCF= 3
<Poisson> Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
<Band> Eigenvalue problem...
KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857
KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857
KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857
<Band_DFT> Eigen, time=2.594008
<Band_DFT> DM, time=6.681155
Atom 1 MulP 6.1463 6.1463 sum 12.2926
Atom 2 MulP 8.8537 8.8537 sum 17.7074
<DFT> Total Spin Moment (muB) = 0.000000000000
<DFT> Mixing_weight= 0.341197413303
<DFT> Uele = -33.925863903659 dUele = 0.000013452076
<DFT> NormRD = 0.000016450462 Criterion = 0.000001000000
***************** Orbital optimization **************
MD= 1 orbitalOpt_iter= 5 G-SCF=84 L-SCF= 4
<Poisson> Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
<Band> Eigenvalue problem...
KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857
KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857
KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857
<Band_DFT> Eigen, time=2.075823
<Band_DFT> DM, time=8.981869
Atom 1 MulP 6.1463 6.1463 sum 12.2926
Atom 2 MulP 8.8537 8.8537 sum 17.7074
<DFT> Total Spin Moment (muB) = 0.000000000000
<DFT> Mixing_weight= 0.092334055459
<DFT> Uele = -33.925848866390 dUele = 0.000015037269
<DFT> NormRD = 0.000003861050 Criterion = 0.000001000000
***************** Orbital optimization **************
MD= 1 orbitalOpt_iter= 5 G-SCF=85 L-SCF= 5
<Poisson> Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
<Band> Eigenvalue problem...
KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857
KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857
KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857
<Band_DFT> Eigen, time=2.562739
<Band_DFT> DM, time=7.012312
Atom 1 MulP 6.1463 6.1463 sum 12.2926
Atom 2 MulP 8.8537 8.8537 sum 17.7074
<Opt_Contraction> Scaling factor = nan
<Opt_Contraction> Norm of derivatives = nan
<DFT> Total Spin Moment (muB) = 0.000000000000
<DFT> Mixing_weight= 0.092334055459
<DFT> Uele = -33.925848639880 dUele = 0.000000226510
<DFT> NormRD = nan Criterion = 0.000001000000
***************** Orbital optimization **************
MD= 1 orbitalOpt_iter= 6 G-SCF=86 L-SCF= 1
<Poisson> Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
<Band> Eigenvalue problem...
KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857
KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857
KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857
<Band_DFT> Eigen, time=28.546475
<Band_DFT> DM, time=29.611368
Atom 1 MulP nan nan sum nan
Atom 2 MulP nan nan sum nan
<DFT> Total Spin Moment (muB) = nan
<DFT> Mixing_weight= 0.092334055459
<DFT> Uele = 11.007693681475 dUele = 44.933542321355
<DFT> NormRD = nan Criterion = 0.000001000000
***************** Orbital optimization **************
MD= 1 orbitalOpt_iter= 6 G-SCF=87 L-SCF= 2
<Poisson> Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
<Band> Eigenvalue problem...
KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857
KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857
KGrids3: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857
<Band_DFT> Eigen, time=27.758234
<Band_DFT> DM, time=28.584716
Atom 1 MulP nan nan sum nan
Atom 2 MulP nan nan sum nan
<DFT> Total Spin Moment (muB) = nan
<DFT> Mixing_weight= 0.092334055459
<DFT> Uele = 11.500185599214 dUele = 0.492491917739
<DFT> NormRD = nan Criterion = 0.000001000000
***************** Orbital optimization **************
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Re: orbital optimization problem:scaling factor diverging