基于VASPKIT的二维费米面绘制 28 Band-Structure Unfolding Calculate Band Unfolding-VASPKIT V1.00 VASPKIT中轨道投影能带反折叠功能在二维异质结中的应用案例 VASPKIT.1.2.4版本新增功能—支持处理非共线波函数相关功能 深入分析能带结构(八)-缺陷态能带结构 31 Charge-Density Analysis 巧用vaspkit作面平均电荷密度图 ...
● Added the parameter WRITE_SELECTIVE_DYNAMICS in ~/.vaspkit file to control whether the selective dymanics set will be forced to write; For more details see vaspkit/how_to_set_environment_variable file for reference; Updated band unfolding utility, with no...
28 Band-Structure Unfolding Calculate Band Unfolding-VASPKIT V1.00 VASPKIT中轨道投影能带反折叠功能在二维异质结中的应用案例 VASPKIT.1.2.4版本新增功能—支持处理非共线波函数相关功能 深入分析能带结构(八)-缺陷态能带结构 31 Charge-Density Analysis 巧用vaspkit作面平均电荷密度图 VASPKIT计算电荷密度差 VASP: ...
Band-structure unfolding at DFT, hybrid-DFT and Meta-GGA (except GW) levels now available (task 28). See several examples in vaspkit.0.72/examples/band_unfolding; Added support to perform hybrid-DFT band-structure calculations with uniform k-point sampling along different k-paths (task 25). T...
Such band unfolding techniques greatly simplify the analysis of the results and enabling direct comparisons with experimental measurements, for example, angle-resolved photoemission spectroscopy (ARPES), often represented along the high-symmetry directions of the primtive cell BZ....
Updated band unfolding utility, with no constraints on the lattice vectors of supercell parallel to those of primiticel cell, i.e. transformation matrix not need to be diagonal (task 400). See several examples in vaspkit/examples/band_unfolding; ...
In the band unfolding utility, the transformation matrix is not required to be diagonal. In other words, the SC and PC lattice vectors do not need to be collinear. Following a general convention, capital and lower case letters indicate the quantities in the SC and PC respectively unless ...
28 Band-Structure Unfolding Calculate Band Unfolding-VASPKIT V1.00 VASPKIT中轨道投影能带反折叠功能在二维异质结中的应用案例 VASPKIT.1.2.4版本新增功能—支持处理非共线波函数相关功能 深入分析能带结构(八)-缺陷态能带结构 31 Charge-Density Analysis
23) 3D Band-Structure 25) Hybrid-DFT Band-Structure 26) Fermi-Surface 28) Band-Structure Unfolding 31) Charge-Density Analysis 42) Potential Analysis 44) Piezoelectric Properties 51) Wave-Function Analysis 62) Magnetic Analysis 65) Spin-Texture ...
26) Fermi-Surface 28) Band-Structure Unfolding 31) Charge-Density Analysis 42) Potential Analysis 44) Piezoelectric Properties 51) Wave-Function Analysis 62) Magnetic Analysis 65) Spin-Texture 68) Transport Properties === Misc Utilities === 71) Optical Properties 72) Molecular-Dynamics Kit 74) ...