P and s semi-core states are treated as valence states. The extensions _pv and _sv imply that the An extension d, treat the d semi core states as valence FALSE., POTCAR with no extensions willīe used. RECOMMENDED_POTCAR tag control whether to use recommended potentials Set POTCAR_TYPE to PBE, GGA, or LDA as you want. LDA_PATH '~/POTCAR/LDA' # Path of LDA potential. PBE_PATH '~/POTCAR/PBE' # Path of PBE potential. GGA_PATH '~/POTCAR/GGA' # Path of GGA potential. If one want a cleaner INCAR without comments, set the ~/.vaspkit ISIF = 3 (optimize atomic coordinates and lattice parameters)ĮDIFFG = -1.5E-02 (Ionic convergence eV/AA) IBRION = 2 (Algorithm: 0-MD 1-Quasi-New 2-CG) SIGMA = 0.05 (please check the width of the smearing) # NGZ = 500 (FFT grid mesh density for nice charge/potential plots) # NGY = 500 (FFT grid mesh density for nice charge/potential plots) # NGX = 500 (FFT grid mesh density for nice charge/potential plots) # KPAR = 2 (Divides k-grid into separate groups) (Write ionic+Hartree electrostatic potential into LOCPOT or not) (Write total electrostatic potential into LOCPOT or not) # ENCUT = 400 (Cut-off energy for plane wave basis set, in eV)ĪDDGRID=. LREAL = Auto (Projection operators: automatic) # ICHARG = 11 (Non-self-consistent: GGA/LDA band structures) ISTART = 1 (Read existing wavefunction if there) If enter LR, one will get a INCAR for lattice relaxation task with The generated INCAR file will containĬorresponding keywords that are required for this task.įor example, to do a single-point calculation ( ST) with hybridįunctional HSE06 ( H6) and DFT-D3 ( D3) vdW correction, enter Input Key-Parameters (STH6D3 means HSE06-D3 Static-Calcualtion)Įnter the words for specific task. NE) Nudged Elastic Band (NEB) DM) The Dimer MethodįQ) Frequence Calculations LR) Lattice Relaxation PU) DFT+U Calculation MD) Molecular DynamicsīD) Bader Charge Analysis OP) Optical PropertiesĮC) Static Dielectric Constant PC) Decomposed Charge DensityįD) Phonon-Finite-Displacement DT) Phonon-DFPT MG) Magnetic Properties SO) Spin-Orbit Couplingĭ3) DFT-D3 no-damping Correction H6) HSE06 Calculation ST) Static-Calculation SR) Standard Relaxation Some Parameters in INCAR File Neet To Be Set/Adjusted Manually 12.1 Cautionary Notes of VASP Wavefunctions.Example: WaveFunction of MoS2/WS2 Heterojuctions.10.3 WaveFunction Visualization in Real-Space.Example: Charge density difference of InSe with electric field.Example: Deformation charge density of CO.Example: Charge density difference of two fragments.Example, Work-function of Au(111) slab with five atomic layers.6.1 Determine elastic constants based on energy-strain method.Example: Thermo energy correction for adsorbed O on Au(111).
#Replace atom with fragment materials studio free#
5.2 Adsorbed Molecular Free Energy Correction.Example: Thermo energy correction for O2 molecule:.5.1 Gas Molecule Free Energy Correction.Example: PDOS of CO adsorption on Ni(100) surface.Example: Single Layer MoS2 effective mass.3.4 Post-process Band Structure (hybrid functional).3.3 Pre-process Band Structure (hybrid functional).3.2 Post-process Band Structure (pure functional).3.1 Pre-process Band Structure (pure functional).The results shed light on our experimental observations and those reported in the literature and point to the effectiveness of controlled thermal cycling in producing high quality graphene sheets on transition metal catalyst surfaces. Then, we employed Ab Initio Molecular Dynamics (AIMD) simulations to study graphene island alignment evolution at two temperatures. First, we used eight thermal cycles to successfully grow graphene on the surface of Cu (111). Apart from being an important factor in the dissociation of the organic precursor and promoting the reactions taking place on the surface of the catalyst, temperature also plays a major role in the structure of the catalyst surface. Having control on this process is of vital importance in producing large areas of high quality graphene with well-ordered surface characteristics, which leads us to investigate the effect of temperature on the microscopic mechanisms behind this process. Repeated thermal cycling by using an organic precursor is shown to be a successful technique for growing graphene on metal substrates.