NEB convergence , climbing image |
- Date: 2024/05/16 10:20
- Name: Roozbeh Anvari
<roozbeh.anvari@gmail.com>
- References: .
Dear developers,
I am calculating the diffusion path of Au in the Au(111)-MoS2 heterostructure,
Here is the setup for the NEB section that I am using
MD.Type NEB # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.Opt.DIIS.History 5 # default=7
MD.Opt.StartDIIS 10 # default=5
MD.maxIter 100 # default=1
MD.TimeStep 0.5 # default=0.5 (fs)
MD.Opt.criterion 5.0e-3 # default=1.0e-4 (Hartree/bohr)
MD.NEB.Number.Images 7 # default=10
at step 85 of MD
# iter SD_scaling |Maximum force| Maximum step Norm Sum of Total Energy of Images
# (Hartree/Bohr) (Ang) (Hartree/Bohr) (Hartree)
85 0.54424108 0.00482951 0.08110827 0.01677997 -78444.13287724
I get the following energies
# 1st column: index of images, where 0 and MD.NEB.Number.Images+1 are the terminals
# 2nd column: Total energy (Hartree) of each image
# 3rd column: distance (Bohr) between neighbors
# 4th column: distance (Bohr) from the image of the index 0
# 5th column: x distance
#
0 -11206.24846256 0.00000000 0.00000000 2.93436040
1 -11206.28249885 2.10951039 2.10951039 2.93723625
2 -11206.28664274 2.13137426 4.24088465 2.95924740
3 -11206.28284676 2.13749215 6.37837680 2.96745226
4 -11206.29860027 2.11247024 8.49084704 2.95796842
5 -11206.32684510 2.09525600 10.58610304 2.94910056
6 -11206.33016511 2.09598029 12.68208333 2.94904631
7 -11206.32527841 2.10905510 14.79113843 2.95098148
8 -11206.29160549 2.13170272 16.92284115 2.90698192
Here I am wondering why the calculated reaction path is downhill, can this be due to the small basis functions I am using ?
since the climbing image method is not yet available in OpenMX, I tried addressing this issue by increasing the number of images, but no success
Thank you for your help in advance
Best regards
Roozbeh
UT Austin,
===========================================================================
File Name , MoS2, standard accuracy,
System.CurrrentDirectory ./
System.Name Au111
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 0 # default=1 (0-2)
DATA.PATH ~/openmx/DFT_DATA19
#
# Definition of Atomic Species
# medium accuracy
#----------------------------------
#
#Species.Number 4
#<Definition.of.Atomic.Species
# Mo Mo7.0-s3p2d2 Mo_PBE19
# S S7.0-s2p2d1f1 S_PBE19
# Au Au7.0-s3p2d2f1 Au_PBE19
# E S7.0-s2p2d1f1 E
#Definition.of.Atomic.Species>
#---------------------------------
# low accuracy
Species.Number 4
<Definition.of.Atomic.Species
Mo Mo7.0-s3p2d1 Mo_PBE19
S S7.0-s2p2d1 S_PBE19
Au Au7.0-s3p2d2 Au_PBE19
E S7.0-s2p2d1 E
Definition.of.Atomic.Species>
# Atoms
#
#-------------------------------------------------------------------------------------------------
Atoms.Number 131
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Au 2.83138302604361 1.73108210094914 28.46233923087713 8.5 8.5
2 Au 5.76574342385831 6.82768690526611 28.47513055220941 8.5 8.5
3 Au 8.70830206489864 1.74538070592206 28.46987631226948 8.5 8.5
4 Au 11.63291860726955 6.82284401151593 28.49812624322034 8.5 8.5
...
131 S 10.18532106188998 3.41780670656095 34.30239475438533 3.0 3.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang
<Atoms.UnitVectors
0.000000000000000 0.000000000000000 77.000000000000000
11.755499839800001 0.000000000000000 0.000000000000000
5.877749919900000 10.180561495399999 0.000000000000000
Atoms.UnitVectors>
#-------------------------------------------------------------------------------------------------
#
# SCF or Electronic System
#
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization Off # On|Off|NC
scf.ElectronicTemperature 600.0 # default=300 (K)
scf.energycutoff 150.0 # default=150 (Ry)
scf.maxIter 100 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
#
scf.Kgrid 1 1 1 # means n1 x n2 x n3 ,
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.010 # default=0.30
scf.Min.Mixing.Weight 0.01 # default=0.001
scf.Max.Mixing.Weight 0.100 # default=0.40
scf.Mixing.History 30 # default=5
scf.Mixing.StartPulay 10 # default=6
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)
#------------------------------------------------------------------------------------------------
ESM.switch on2 # off, on1=v|v|v, on2=m|v|m, on3=v|v|m, on4=on2+EF
ESM.potential.difference 0.0 # default=0.0 (eV)
ESM.wall.switch off
ESM.wall.position 6.0 # default=10.0 (ang) ,
ESM.wall.height 100.0 # default=100.0 (eV)
ESM.buffer.range 10 # default=10.0 (ang)
ESM.direction z # x|y|z, default=x
#-----------------------------------------
scf.dftD off # on|off, default=off
version.dftD 3 # 2|3, default=2
DFTD3.damp bj # zero|bj, default=bj
DFTD.Unit AU # Ang|AU
DFTD.rcut_dftD 100.0 # 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)
<DFTD.periodicity
1 1
2 1
3 1
4 1
...
131 1
DFTD.periodicity>
#-------------------------------------------------------------------------------------------------
# RFC5 Cell vectors and internal coordinates are simultaneously optimized without any constraint by using a combination scheme of the rational function (RF)
MD.Type NEB # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.Opt.DIIS.History 5 # default=7
MD.Opt.StartDIIS 10 # default=5
MD.maxIter 100 # default=1
MD.TimeStep 0.5 # default=0.5 (fs)
MD.Opt.criterion 5.0e-3 # default=1.0e-4 (Hartree/bohr)
MD.NEB.Number.Images 7 # default=10
<NEB.Atoms.SpeciesAndCoordinates
1 Au 2.83771087756819 1.79749694177575 28.47887026981494 8.5 8.5
2 Au 5.74469280027430 6.91127679483002 28.48694222025170 8.5 8.5
3 Au 8.73596661718100 1.87237261377329 28.48340147247980 8.5 8.5
4 Au 11.68148947873468 6.94514825432994 28.44306687138623 8.5 8.5
..
130 S 13.06455291390293 4.85838939821117 34.27985273955685 3.0 3.0
131 S 10.20080413672164 3.18296603646934 34.29492564172693 3.0 3.0
NEB.Atoms.SpeciesAndCoordinates>
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