方法1:DFPT (faster), but does not allow forMETAGGAuse. # Calculate dielectric constant of ionic contributions GGA = PS LEPSILON = .TRUE. (Determines the static dielectric matrix using density functional perturbation theory) IBRION = 8 (To get the ionic contribution to the macroscopic dielectric ...
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)--- 17.341 -0.000 ...
VASP静态自洽计算 静态自洽计算是在结构优化的基础上,在体系能量达到较低、体系较稳定的情况下固定原子的位置坐标,再对体系中的电子进行调整,以达到体系的最低能量。 【原子不动+电子再次自恰迭代=基态(能量最低、稳定结构)】 因此,静态自洽计算前需要提供 较稳定体系 的晶格结构信息(即结构优化完的晶体结构),从而...
Static Dielectric Constant PC) Decomposed Charge Density FD) Phonon-Finite-Displacement DT) Phonon-DFPT NE) Nudged Elastic Band (NEB) DM) The Dimer Method FQ) Frequence Calculations LR) Lattice Relaxation 0) Quit 9) Back Input Key-Parameters (STH6D2 means HSE06-D2 Static-Calcualtion) 由于进...
This file contains the information of Born effective charge and dielectric constant. These physical values are also obtained from the first-principles calculations, e.g., by using VASP, pwscf, etc. In the case of VASP, an example of INCAR will be as shown below: PREC = Accurate IBRION = ...
• Linear response with respect to changes in the - ionic positions - electrostatic fields[82] This allows the calculation of second derivatives yielding - inter-atomic force constants and phonons (requires a supercell approach) - Born effective charge tensor - static dielectric tensor (...
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)--- 17.341 -0.000 ...
Static Dielectric ConstantPC)Decomposed Charge DensityFD)Phonon-Finite-DisplacementDT)Phonon-DFPTNE)Nudged ElasticBand(NEB)DM)The Dimer MethodFQ)Frequence CalculationsLR)Lattice Relaxation0)Quit9)Back--->>Input Key-Parameters(STH6D3meansHSE06-D3Static-Calcualtion)ST#静态计算-->>(01)WrittenINCARfile...
Static Dielectric ConstantPC)Decomposed Charge DensityFD)Phonon-Finite-DisplacementDT)Phonon-DFPTNE)Nudged ElasticBand(NEB)DM)The Dimer MethodFQ)Frequence CalculationsLR)Lattice Relaxation0)Quit9)Back--->>Input Key-Parameters(STH6D3meansHSE06-D3Static-Calcualtion)LR#结构弛豫-->>(01)WrittenINCARfile...
Static Dielectric ConstantPC)Decomposed Charge DensityFD)Phonon-Finite-DisplacementDT)Phonon-DFPTNE)Nudged ElasticBand(NEB)DM)The Dimer MethodFQ)Frequence CalculationsLR)Lattice Relaxation0)Quit9)Back--->>Input Key-Parameters(STH6D3meansHSE06-D3Static-Calcualtion)ST#静态计算-->>(01)WrittenINCARfile...