The value of "NormRD" in the calculation is "non" |
- Date: 2023/02/23 02:17
- Name: Xinliang Huang
<xilhuang@foxmail.com>
- Hello! When I perform geometry optimization calculation, when I reach "MD=6", the value of "NormRD" will always be "non". What is the reason?
Main inputs:
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.SpinOrbit.Coupling off # On|Off, default=off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 150.0 # default=150 (Ry)
scf.maxIter 900 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 7 7 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk|Rmm-Diisv|Rmm-Diish
scf.Init.Mixing.Weight 0.01 # default=0.30
scf.Min.Mixing.Weight 0.01 # default=0.001
scf.Max.Mixing.Weight 0.10 # default=0.40
scf.Mixing.History 50 # default=5
scf.Mixing.StartPulay 20 # default=6
scf.Mixing.EveryPulay 1 # default=1
scf.criterion 1.0e-10 # default=1.0e-6 (Hartree)
#scf.restart on
#
# MD or Geometry Optimization
#
MD.Type RFC5 # Nomd|OptC1|OptC2|OptC3|OptC4|OptC5|OptC6|OptC7|RFC5|RFC6|RFC7
MD.Opt.DIIS.History 3 # default=3
MD.Opt.StartDIIS 5 # default=5
MD.Opt.EveryDIIS 200 # default=200
MD.maxIter 300 # default=1
MD.Opt.criterion 1.0e-4 # default=0.0003 (Hartree/Bohr)
result:
<DFT> NormRD = 0.000730547117 Criterion = 0.000001000000
<DFT> NormRD = 0.001176038291 Criterion = 0.000001000000
<DFT> NormRD = 0.000749585239 Criterion = 0.000001000000
<DFT> NormRD = 0.000974056520 Criterion = 0.000001000000
<DFT> NormRD = 0.000728530359 Criterion = 0.000001000000
<DFT> NormRD = 0.000669197729 Criterion = 0.000001000000
<DFT> NormRD = 0.000583125947 Criterion = 0.000001000000
<DFT> NormRD = 0.000411889114 Criterion = 0.000001000000
<DFT> NormRD = 0.000349863506 Criterion = 0.000001000000
<DFT> NormRD = 0.000265275194 Criterion = 0.000001000000
<DFT> NormRD = 0.000223033432 Criterion = 0.000001000000
<DFT> NormRD = 0.000172132640 Criterion = 0.000001000000
<DFT> NormRD = 0.000119369700 Criterion = 0.000001000000
<DFT> NormRD = 0.000083140119 Criterion = 0.000001000000
<DFT> NormRD = 0.000015523398 Criterion = 0.000001000000
<DFT> NormRD = 0.000007680040 Criterion = 0.000001000000
<DFT> NormRD = 0.000001600031 Criterion = 0.000001000000
<DFT> NormRD = 0.000000620042 Criterion = 0.000001000000
<DFT> NormRD = 1.000000000000 Criterion = 0.000001000000
<DFT> NormRD = nan Criterion = 0.000001000000
<DFT> NormRD = nan Criterion = 0.000001000000
<DFT> NormRD = nan Criterion = 0.000001000000
<DFT> NormRD = nan Criterion = 0.000001000000
<DFT> NormRD = nan Criterion = 0.000001000000
<DFT> NormRD = nan Criterion = 0.000001000000
<DFT> NormRD = nan Criterion = 0.000001000000
<DFT> NormRD = nan Criterion = 0.000001000000
<DFT> NormRD = nan Criterion = 0.000001000000
<DFT> NormRD = nan Criterion = 0.000001000000
<DFT> NormRD = nan Criterion = 0.000001000000
<DFT> NormRD = nan Criterion = 0.000001000000
<DFT> NormRD = nan Criterion = 0.000001000000
<DFT> NormRD = nan Criterion = 0.000001000000
<DFT> NormRD = nan Criterion = 0.000001000000
<DFT> NormRD = nan Criterion = 0.000001000000
<DFT> NormRD = nan Criterion = 0.000001000000
<DFT> NormRD = nan Criterion = 0.000001000000
<DFT> NormRD = nan Criterion = 0.000001000000
<DFT> NormRD = nan Criterion = 0.000001000000
<DFT> NormRD = nan Criterion = 0.000001000000
<DFT> NormRD = nan Criterion = 0.000001000000
<DFT> NormRD = nan Criterion = 0.000001000000
<DFT> NormRD = nan Criterion = 0.000001000000
<DFT> NormRD = nan Criterion = 0.000001000000
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