 Re: Error in constraining method ( No.1 ) |
- Date: 2024/05/02 19:46
- Name: Yung-Ting Lee
- Dear Xi,
(1) Following your input data with "Fe_PBE19H" PAO basis and scf.criterion = 1.0e-8,
the SCF iteration by OpenMX-3.9.9 can be converged upon in my Linux Ubuntu (22.04).
(2) The input is listed as below.
###########################
System.CurrrentDirectory ./ # default=./
System.Name fe_Bulk_scf
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (1-3)
DATA.PATH /home/xxx/openmx/openmx3.9/DFT_DATA19/
HS.fileout off # on|off, default=off
Species.Number 1
<Definition.of.Atomic.Species
Fe Fe6.0H-s2p2d2 Fe_PBE19H
Definition.of.Atomic.Species>
Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit Ang
<Atoms.SpeciesAndCoordinates
1 Fe 0.000000 0.000000 0.000000 9.00 7.00 0.0 0.0 0.0 0.0 1 off
2 Fe 1.433000 1.433000 -1.433000 9.00 7.00 0.0 0.0 0.0 0.0 1 off
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang
<Atoms.UnitVectors
2.866 0.000 0.000
0.000 2.866 0.000
0.000 0.000 2.866
Atoms.UnitVectors>
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization nc # On|Off|NC
scf.spinorbit.coupling on # on|off, default=off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 300.0 # default=150 (Ry)
scf.maxIter 200 # default=40
scf.EigenvalueSolver band # Recursion|Cluster|Band
scf.Kgrid 10 10 10
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.3 # default=0.30
scf.Min.Mixing.Weight 0.0001 # default=0.001
scf.Max.Mixing.Weight 0.01 # default=0.40
scf.Mixing.History 40 # default=5
scf.Mixing.StartPulay 20 # default=6
scf.criterion 1.0e-8 # default=1.0e-6 (Hartree)
scf.Constraint.NC.Spin on # on|on2|off, default=off
scf.Constraint.NC.Spin.v 0.2 #default=0.0(eV)
MD.Type nomd
MD.maxIter 1
MD.Opt_criterion 0.000300
###########################
(3) The output is listed as below.
###########################
******************* MD= 1 SCF= 1 *******************
<Band> Solving the eigenvalue problem...
KGrids1: -0.45000 -0.35000 -0.25000 -0.15000 -0.05000 0.05000 0.15000 0.25000 0.35000 0.45000
KGrids2: -0.45000 -0.35000 -0.25000 -0.15000 -0.05000 0.05000 0.15000 0.25000 0.35000 0.45000
KGrids3: -0.45000 -0.35000 -0.25000 -0.15000 -0.05000 0.05000 0.15000 0.25000 0.35000 0.45000
<Band_DFT> Eigen, time=0.685181
<Band_DFT> DM, time=1.453726
1 Fe MulP 9.05 6.95 sum 16.00 diff 2.09 ( 0.00 0.10) Ml 0.05 ( 0.00 6.84) Ml+s 2.14 ( 0.00 0.22)
2 Fe MulP 9.05 6.95 sum 16.00 diff 2.09 ( 0.00 0.15) Ml 0.05 ( 0.00 2.42) Ml+s 2.14 ( 0.00 0.19)
Sum of MulP: up = 18.09168 down = 13.90832
total= 32.00000 ideal(neutral)= 32.00000
<DFT> Total Spin Moment (muB) 4.183360261 Angles 0.000003722 0.125516161
<DFT> Total Orbital Moment (muB) 0.090800377 Angles 0.000002958 4.350905724
<DFT> Total Moment (muB) 4.274160638 Angles 0.000003722 0.197104377
<DFT> Mixing_weight= 0.300000000000
<DFT> Uele = -42.335935824634 dUele = 1.000000000000
<DFT> NormRD = 1.000000000000 Criterion = 0.000000010000
...
...
...
******************* MD= 1 SCF=191 *******************
<Poisson> Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
<Band> Solving the eigenvalue problem...
KGrids1: -0.45000 -0.35000 -0.25000 -0.15000 -0.05000 0.05000 0.15000 0.25000 0.35000 0.45000
KGrids2: -0.45000 -0.35000 -0.25000 -0.15000 -0.05000 0.05000 0.15000 0.25000 0.35000 0.45000
KGrids3: -0.45000 -0.35000 -0.25000 -0.15000 -0.05000 0.05000 0.15000 0.25000 0.35000 0.45000
<Band_DFT> Eigen, time=0.696237
<Band_DFT> DM, time=1.538607
1 Fe MulP 9.14 6.86 sum 16.00 diff 2.27 ( 0.00 131.02) Ml 0.06 ( 0.00 128.43) Ml+s 2.33 ( 0.00 130.96)
2 Fe MulP 9.14 6.86 sum 16.00 diff 2.27 ( 0.00 135.27) Ml 0.06 ( 0.00 137.09) Ml+s 2.33 ( 0.00 135.32)
Sum of MulP: up = 18.27233 down = 13.72767
total= 32.00000 ideal(neutral)= 32.00000
<DFT> Total Spin Moment (muB) 4.544669096 Angles 0.001137717 133.256729006
<DFT> Total Orbital Moment (muB) 0.112612052 Angles 0.001120918 133.272575570
<DFT> Total Moment (muB) 4.657281148 Angles 0.001137311 133.257106650
<DFT> Mixing_weight= 0.001000000000
<DFT> Uele = -43.728963815657 dUele = 0.000000009226
<DFT> NormRD = 0.000026996999 Criterion = 0.000000010000
<MD= 1> Force calculation
Force calculation #1
Force calculation #2
Force calculation #3
Force calculation #4
Force calculation #5
Force calculation for LDA_U with dual
<MD= 1> Total Energy
Force calculation #6
Force calculation #7
*******************************************************
Dipole moment (Debye)
*******************************************************
Absolute D 0.00005882
Dx Dy Dz
Total -0.00003396 -0.00003396 0.00003395
Core 110.12792548 110.12792548 -110.12792548
Electron -110.12795944 -110.12795944 110.12795943
Back ground -0.00000000 -0.00000000 0.00000000
*******************************************************
Total Energy (Hartree) at MD = 1
*******************************************************
Uele = -43.728963815657
Ukin = 135.971244040758
UH0 = -2898.858043478613
UH1 = 0.010265841900
Una = -106.688132999026
Unl = -36.384129702754
Uxc0 = -16.662575521421
Uxc1 = -12.495978296016
Ucore = 2686.046113093273
Uhub = 0.000000000000
Ucs = 0.000000000015
Uzs = 0.000000000000
Uzo = 0.000000000000
Uef = 0.000000000000
UvdW = 0.000000000000
Uch = 0.000000000000
Utot = -249.061237021883
UpV = 0.000000000000
Enpy = -249.061237021883
###########################
(4) When "Fe_PBE13H" is used for Fe PAO basis, the SCF convergence is not easy if scf.criterion = 1.0e-8.
###########################
******************* MD= 1 SCF=414 *******************
<Poisson> Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
<Band> Solving the eigenvalue problem...
KGrids1: -0.45000 -0.35000 -0.25000 -0.15000 -0.05000 0.05000 0.15000 0.25000 0.35000 0.45000
KGrids2: -0.45000 -0.35000 -0.25000 -0.15000 -0.05000 0.05000 0.15000 0.25000 0.35000 0.45000
KGrids3: -0.45000 -0.35000 -0.25000 -0.15000 -0.05000 0.05000 0.15000 0.25000 0.35000 0.45000
<Band_DFT> Eigen, time=0.728894
<Band_DFT> DM, time=1.590850
1 Fe MulP 9.13 6.87 sum 16.00 diff 2.27 ( 0.01 -82.47) Ml 0.05 ( 0.00 -76.85) Ml+s 2.32 ( 0.01 -82.42)
2 Fe MulP 9.13 6.87 sum 16.00 diff 2.27 ( 0.01 92.92) Ml 0.05 ( 0.00 90.49) Ml+s 2.32 ( 0.01 92.90)
Sum of MulP: up = 18.26751 down = 13.73249
total= 32.00000 ideal(neutral)= 32.00000
<DFT> Total Spin Moment (muB) 4.535029942 Angles 0.000667204 -56.489612959
<DFT> Total Orbital Moment (muB) 0.109562964 Angles 0.000667311 -58.157148220
<DFT> Total Moment (muB) 4.644592906 Angles 0.000667200 -56.528950009
<DFT> Mixing_weight= 0.001000000000
<DFT> Uele = -43.807868249985 dUele = 0.000000009574
<DFT> NormRD = 0.000357555450 Criterion = 0.000000010000
<MD= 1> Force calculation
Force calculation #1
Force calculation #2
Force calculation #3
Force calculation #4
Force calculation #5
Force calculation for LDA_U with dual
<MD= 1> Total Energy
Force calculation #6
Force calculation #7
*******************************************************
Dipole moment (Debye)
*******************************************************
Absolute D 0.00005698
Dx Dy Dz
Total -0.00003286 -0.00003294 0.00003288
Core 110.12792548 110.12792548 -110.12792548
Electron -110.12795834 -110.12795842 110.12795836
Back ground -0.00000000 -0.00000000 0.00000000
*******************************************************
Total Energy (Hartree) at MD = 1
*******************************************************
Uele = -43.807868249985
Ukin = 135.815723983963
UH0 = -2898.858043478612
UH1 = 0.011388580690
Una = -106.615890708133
Unl = -36.296087702874
Uxc0 = -16.642313986858
Uxc1 = -12.492535944960
Ucore = 2686.046113093273
Uhub = 0.000000000000
Ucs = 0.000000000649
Uzs = 0.000000000000
Uzo = 0.000000000000
Uef = 0.000000000000
UvdW = 0.000000000000
Uch = 0.000000000000
Utot = -249.031646162862
UpV = 0.000000000000
Enpy = -249.031646162862
###########################
Best regards,
Yung-Ting Lee
 |
|
Error in constraining method