index notation equilibrium 3d elastic structure

#Index notation equilibrium 3d elastic structure free

Solutions but only can be used for 3D system. For large-scaleĪnd high-throughout calculation, there should be a rule to define the

Representative and important lineĪre selected and written as line-mode in KPOINTS file. Usually, It is unnecessary to select all linesīetween all the high symmetry points. Recognize and select high symmetry points, and link themĪlong edges of Irreducible Brillouin Zone.įor example, conventional FCC metal cell, Irreducible Brillouin Zone,Ĭonventional BCC metal cell, Irreducible Brillouin Zone, and high

Irreducible Brillouin Zone is the first Brillouin zone reduced byĪll of the symmetries in the points group of the lattice (point group of To do band structure calculation, one need to prepare a primitive cellĪnd corresponding K points path (K-path) alone Irreducible Brillouin Pre-process Band Structure (pure functional) ¶ If one want to generate POTCAR for GW calculation, Set the GW_POTCAR Requires a higher or lower energy cutoff. Potential is harder or softer than the standard potential and hence 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 Example: WaveFunction of MoS2/WS2 Heterojuctions.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.Determine elastic constants based on energy-strain method.Example: Thermo energy correction for adsorbed O on Au(111).

#Index notation equilibrium 3d elastic structure free

Adsorbed Molecular Free Energy Correction.Example: Thermo energy correction for O2 molecule:.Example: PDOS of CO adsorption on Ni(100) surface.Example: Single Layer MoS2 effective mass.Post-process Band Structure (hybrid functional).Pre-process Band Structure (hybrid functional).Post-process Band Structure (pure functional).Pre-process Band Structure (pure functional).