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struct.dat文件中能量异常
Energy=610612509.00000000
Volume= 5374.94213224
Number Species= 3
Ele_Num= 108 3 3
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lat_matrix
17.69729948 0.00000000 0.00000000
-8.84864974 15.32631093 0.00000000
0.00000000 0.00000000 19.81660080
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Atomic Positions
0.22222334 0.11111000 0.00000000
0.22222334 0.44444333 0.00000000
0.22222334 0.77777667 0.00000000
0.55555667 0.11111000 0.00000000
这是我的input################################ The Basic Parameters of CALYPSO ################################
# A string of one or several words contain a descriptive name of the system (max. 40 characters).
SystemName = h-BN-Au111
# It determines which algorithm should be adopted in the simulation.
Ialgo = 2
# Number of different atomic species in the simulation.
NumberOfSpecies = 3
# Element symbols of the different chemical species.
NameOfAtoms = Au B N
NumberOfAtoms = 12 3 3
# The proportion of the structures generated by PSO.
PsoRatio = 0.6
# It determines which local optimization method should be interfaced in the simulation.
ICode= 1
# The Number of local optimization for each structure.
NumberOfLocalOptim = 1
# The precision of the K-point sampling for local optimization
#####Kgrid = 0.06
# The command to perform local optimiztion calculation (e.g., VASP, SIESTA) on your computer.
Command = sh submit.sh
# The population size. Normally, it has a larger number for larger systems.
PopSize = 20
# the max step of iteration
MaxStep = 10
################The Parameters For Prediction Of 2D Material With Adsorption######################
# If True, a prediction of 2D Material With Adsorption is performed.
Adsorption = T
# It determines which method of generating structures should be adopted.
AdsorptionStyle = 1
# Number of kinds of adatom.
NumberOfTypeAtom = 2
# If true, the prediction is performed on bothsides of 2D materials.
BothSide = F
# The information of adatom.The specific number:
# Name of atomic element|Numbers of adtoms
@Adatoms
B 3
N 3
@end
# The number of supercell
@SuperCell
3 0
0 3
@end
# The range of lenth of bond
#RangeOfZAxis = 1.1 1.3
# It determines which method of generating structures with symmetry should be adopted.
AdsorptionSymmetry = 0
#####################END Atom or Molecule Adsorption of 2D layer materials####################
这是INCAR
Global Parameters
ISTART = 1 (Read existing wavefunction, if there)
ISPIN = 1 (Non-Spin polarised DFT)
# ICHARG = 11 (Non-self-consistent: GGA/LDA band structures)
LREAL = .FALSE. (Projection operators: automatic)
ENCUT = 300 (Cut-off energy for plane wave basis set, in eV)
PREC = low (Precision level: Normal or Accurate, set Accurate when perform structure lattice relaxation calculation)
LWAVE = .F. (Write WAVECAR or not)
LCHARG = .F. (Write CHGCAR or not)
ADDGRID= .TRUE. (Increase grid, helps GGA convergence)
# LVTOT = .TRUE. (Write total electrostatic potential into LOCPOT or not)
# LVHAR = .TRUE. (Write ionic + Hartree electrostatic potential into LOCPOT or not)
# NELECT = (No. of electrons: charged cells, be careful)
# LPLANE = .TRUE. (Real space distribution, supercells)
# NWRITE = 2 (Medium-level output)
# KPAR = 2 (Divides k-grid into separate groups)
# NGXF = 300 (FFT grid mesh density for nice charge/potential plots)
# NGYF = 300 (FFT grid mesh density for nice charge/potential plots)
# NGZF = 300 (FFT grid mesh density for nice charge/potential plots)
Electronic Relaxation
ISMEAR = 0 (Gaussian smearing, metals:1)
SIGMA = 0.05 (Smearing value in eV, metals:0.2)
NELM = 90 (Max electronic SCF steps)
NELMIN = 6 (Min electronic SCF steps)
EDIFF = 1E-05 (SCF energy convergence, in eV)
# GGA = PS (PBEsol exchange-correlation)
Ionic Relaxation
NSW = 100 (Max ionic steps)
IBRION = 2 (Algorithm: 0-MD, 1-Quasi-New, 2-CG)
ISIF = 2 (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
EDIFFG = -2E-02 (Ionic convergence, eV/AA)
# ISYM = 2 (Symmetry: 0=none, 2=GGA, 3=hybrids)
PSTRESS = 0.001
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发表于 Post on 2024-5-23 16:59:17
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