Formation energy of charged defects in 2D |
- Date: 2023/04/12 04:00
- Name: Roozbeh Anvari
<roozbeh.anvari@gmail.com>
Dear OpenMX developers,
I have a question regarding the formation energy of charged defects in 2D,
Although the calculated formation energy of neutral defect converges with increasing size of the supercell,that of charged defects does not,
here is a summary of calculated formation energies of a single sulfur vacancy in MoS2 in the neutral, +1e and -1e charge states,
(neutral and charged structures are fully relaxed) :
cell size vacuum size (\AA) E_charge_0 - E_charge_-1e (eV) E_charge_0 - E_charge_+1e (eV)
------------------------------------------------------------------------------------------------------------------
6x6 30 2.56 -7.86
6x6 40 1.85 -8.57
6x6 50 1.14 -9.28
6x6 60 0.43 -9.9
6x6 70 -0.27 -10.7
7x7 70 3.08 -7.3
8x8 70 1.8 -8.6
and here is the setup for my calculations,
System.CurrrentDirectory ./
System.Name MoS2
level.of.stdout 1
level.of.fileout 0
DATA.PATH ../DFT_DATA19
Species.Number 3
<Definition.of.Atomic.Species
Mo Mo7.0-s3p2d2 Mo_PBE19
S S7.0-s2p2d1f1 S_PBE19
E S7.0-s2p2d1f1 E
Definition.of.Atomic.Species>
Atoms.Number 192
Atoms.SpeciesAndCoordinates.Unit Ang # FRAC|Ang|AU
<Atoms.SpeciesAndCoordinates
1 Mo 0.00050700702568 1.84986620739400 10.03839357433526 7 7
2 Mo -1.59486367279878 4.61627463816083 10.02977818816547 7 7
...
65 S 1.59653623202201 0.92442474871844 8.45598659923796 3 3
66 S 0.00424403169950 3.69234160850257 8.44975400086947 3 3
...
155 S 7.97398629435223 6.48685004433369 11.58888111322887 3 3
156 S 6.36307626517883 9.31663467513011 11.54168942826534 3 3
157 E 4.67775002088586 12.04343751441682 10.49528937300338 0 0
...
192 S 12.76124458787810 20.28256653780570 11.62440840719757 3 3
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang
<Atoms.UnitVectors
0.000000000000000 0.000000000000000 33.378293991100001
25.549865722699987 0.000000000000000 0.000000000000000
-12.783150427300001 22.131666175499987 0.000000000000000
Atoms.UnitVectors>
#-------------------------------------------------------------------------------------------------
scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization On # On|Off|NC
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 300.0 # default=150 (Ry)
scf.maxIter 100 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 5 5 1 # 5x5x1 for relax and 12x12x1 for energy
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 20 # default=5
scf.Mixing.StartPulay 15 # default=6
scf.criterion 1.0e-10 # default=1.0e-6 (Hartree)
scf.system.charge -1.0
scf.coulomb.cutoff on
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) , distance pf the u[pper edge and the barrier of the potentil, cell length - xB,
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
#MD.Type nomd # Nomd|Opt|NVE|NVT_VS|NVT_NH
#MD.maxIter 1 # default=1
#MD.TimeStep 1 # default=0.5 (fs)
#MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr)
# 1. - - - - - - - - - - - - - - - -
MD.Type EF # Opt|DIIS|BFGS|RF|EF ,
MD.Opt.DIIS.History 3 # default=3
MD.Opt.StartDIIS 5 # default=5
MD.Opt.EveryDIIS 300 # default=200
MD.maxIter 200 # default=1
MD.Opt.criterion 1.0e-5 # default=0.0003 (Hartree/Bohr)
Thank you for your help,
Roozbeh Anvari
UT, Austin,
 | |
This thread is locked.Only browsing is available.
Re: Formation energy of charged defects in 2D