The value of "NormRD" in the calculation is "non"

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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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Re: The value of ( No.1 )

Date: 2023/04/12 09:22
Name: T. Ozaki

Hi,

The issue seems to be a very specfic problem, i.e., system, initial structure, computer environment,
and the number of MPI processes you used. If you still have the issue, could you share your input file?

Regards,

TO

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