LOPTICS = .TRUE. 3、计算离子对介电函数的贡献与频率的关系 INCAR PREC = High ISMEAR = 0 ; ISIGMA = 0.01 EDIFF = 1.E-8 GGA = PS EDIFF = 1.E-8 #The ionic dielectric function can be calculated in two ways:### #1# DFPT (faster), but does not allow for METAGGA use. ### IBRI...
Density Functional Perturbation Theory (DFPT,推荐此方法) LEPSILON = .TRUE.# the derivative of the cell-periodic part of the orbitals w.r.t. k is calculated using finite differences# as an alternative to solving a linear Sternheimer equationLPEAD = .TRUE.# only includes local field effect on ...
静态介电常数(ϵ0)是高频响应和振动响应(晶格)的总介电屏蔽。即静态=高频+离子介电常数。 不幸的是,VASP对介电常数使用的术语不是很精确。如果执行DFPT+LEPSILON计算,OUTCAR将包含许多介电常数,每个常数都有非常相似的名称。 例如,这些数据来自OUTCAR,用于SnS上的DFPT计算。 这里,第一个介电常数实际上是高频介...
(DFPT)(localfieldeffectsinRPAandDFTxc-potential.))Fromtheself-consistentresponsetoafiniteelectricfield(PEAD)(localfieldeffectsfromchangesinaHF/DFThybridxc-potential.)MarsmanVASPWorkshop:Day2IntroFrequencyStaticGWMacroscopiccontinuumconsiderationThemacroscopicdielectrictensorcouplestheelectricfieldina...
(DFPT)(localfieldeffectsinRPAandDFTxc-potential.))Fromtheself-consistentresponsetoafiniteelectricfield(PEAD)(localfieldeffectsfromchangesinaHF/DFThybridxc-potential.)MarsmanVASPWorkshop:Day2IntroFrequencyStaticGWMacroscopiccontinuumconsiderationThemacroscopicdielectrictensorcouplestheelectricfieldina...
VASP 介电专项训练(一): 6.2 计算Si的静态和频率相关介电特性。 和6.1节计算SiC的静态和频率相关介电特性的例子相似 6.2.1 计算Si 静态介电特性 INCAR.LEPSILON NBANDS= 4 EDIFF = 1E-6 LEPSILON = .TRUE. #LPEAD = .TRUE. ISMEAR = 0 SIGMA = 0.01 ...
1、需要通过有限位移法或密度泛函微扰论(DFPT)计算得到材料二阶力常数(有限位移法获得的为FORCE SETS,需通过hiphive或phonopy转化为FORCE_CONSTANTS)。同时可将其转化为hdf5文件。 2、需要计算得到材料的BORN电荷,有限位移法和额外进行一次自洽计算获得,DFPT可一次计算得到。
ENCUT=400 GGA=91 VOSKOWN =1 MAGMOM=6*0 5 -5 2*0 LNABLA=.TURE.IALGO=48 LDIAG=.TURE....
借楼咨询个问题：宏观静态介电常数计算：DFPT方法如何区分电子和离子贡献http://muchong.com/t-14049879...