The correct optimization process |
- Date: 2025/10/05 03:18
- Name: Atefeh
<atefeharefi@gmail.com>
- Hello everyone,
I have optimized my desired structure using the function diis.
System.CurrrentDirectory ./
System.Name ss-opt
level.of.stdout 1
level.of.fileout 1
.......
Atoms.UnitVectors.Unit Ang
<Atoms.UnitVectors
31.9630000 0.0000000 0.0000000
0.0000000 30.9740000 0.0000000
0.0000000 0.0000000 21.5999000
Atoms.UnitVectors>
scf.XcType GGA-PBE
scf.SpinPolarization off
scf.ElectronicTemperature 300.0
scf.energycutoff 200 # default=150 (Ry)
scf.maxIter 100
scf.EigenvalueSolver band
scf.Kgrid 1 1 2
scf.Mixing.Type rmm-diisk
scf.Init.Mixing.Weight 0.05
scf.Min.Mixing.Weight 0.01
scf.Max.Mixing.Weight 0.30
scf.Mixing.History 25
scf.Mixing.StartPulay 15
scf.criterion 1.0e-7
scf.dftD on # on|off, default=off
version.dftD 3 # 2|3, default=2
DFTD3.damp bj # zero|bj, default=bj
DFTD.Unit Ang # Ang|AU
DFTD.rcut_dftD 15 # default=100 (DFTD.Unit)
DFTD.cncut_dftD 40 # default=40 (DFTD.Unit)
DFTD.IntDirection 1 1 1 # default=1 1 1 (1:on 0:off)
#
MD.Type DIIS # Nomd|Opt|NVE|NVT_VS|NVT_NH
# Constraint_Opt|DIIS2|Constraint_DIIS2
MD.Opt.DIIS.History 3 # default=3
MD.Opt.StartDIIS 20 # default=5
MD.Opt.EveryDIIS 50 # default=10
MD.maxIter 100 # default=1
MD.TimeStep 1.0 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
#
After the calculations are complete, the data from the output file looks like this:
$ grep '|Maximum force|' ss.out
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.103016805093
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.049780245729
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.027160392673
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.016901095912
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.016137969320
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.054398749440
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.200079869783
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.076014354325
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.083093965779
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.223621454230
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.074503634143
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.138207770333
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.077517822820
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.028740632713
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.012590641869
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.006413406400
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.006296265280
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.006804390353
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.018791979614
<DIIS> |Maximum force| (Hartree/Bohr) = 0.038102750909
<DIIS> |Maximum force| (Hartree/Bohr) = 0.014459756109
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003664101736
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003554792942
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003083834525
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003049377870
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003087221903
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003089199624
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003243559812
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003247879759
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003251855897
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003249999135
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003239684496
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003212385111
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003203200079
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003204165444
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003207864485
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003189278597
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003198360558
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003194682871
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003206709331
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003203112136
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003223695103
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003143895686
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003253428570
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003260114985
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003260892409
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003256600023
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003223772914
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003215421403
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003199769927
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003192050390
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003150211716
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003242801807
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003181418718
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003259873563
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003290376555
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003257959547
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003206684748
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003125060106
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003111799479
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003119988473
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003085721887
<DIIS> |Maximum force| (Hartree/Bohr) = 0.002983733373
<DIIS> |Maximum force| (Hartree/Bohr) = 0.002987578540
<DIIS> |Maximum force| (Hartree/Bohr) = 0.003055997157
<DIIS> |Maximum force| (Hartree/Bohr) = 0.002779723402
<DIIS> |Maximum force| (Hartree/Bohr) = 0.002985026045
<DIIS> |Maximum force| (Hartree/Bohr) = 0.002986865528
<DIIS> |Maximum force| (Hartree/Bohr) = 0.002974878982
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.003635656761
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.003632854169
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.003642813484
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.003654729447
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.003690102537
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.003716268627
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.003802492383
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.008739931885
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.093640097225
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.188615602398
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.074808647971
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.126275259382
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.057992127900
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.022862145494
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.009237739398
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.004642781855
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.010794842705
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.029409870263
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.023027683053
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.019513782172
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.069418187412
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.086644730117
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.010842609608
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.004332384159
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.004311662113
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.004371108883
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.004451369263
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.005761059464
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.032094449766
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.080399174666
<Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.055753443799
This data is plotted as:
The plot of this data shows that from step 1 to 69 the energy of the structure reaches a minimum but then the energy increases again.
Question 1- What is the cause of this problem?
Question 2- How can this problem be solved?
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Re: The correct optimization process