Added support to get projected density-of-states (task 112) and projected band-structure (tasks 212 and 253) of one or more atoms at once; Added support to get projected density-of-states (task 113) and projected band-structure (tasks 213 and 254) of each element at once; Added support...
Band-Structure 212 Projected Band-Structure of Only-One-Selected Atom 213 Projected Band-Structure of Each Element 214 Projected Band-Structure of Selected Atoms 215 Projected Band-Structure by Element-Weights 216 The Sum of Projected Band for Selected Atoms and Orbitals 23 3D Band-Structure 231 Ge...
5) EOS Fitting 6) Symmetry Toolkit 7) K-Mesh Generating 8) Band-Structure Path Generating (experimental) === Electronic Options === 11) Total DOS 12) Projected DOS 13) l-m Decomposed DOS 21) Band-Structure 22) Projected Band-Structure 23) 3D Band-Structure for Two-Dimensional Materials ...
vaspkit选择 (21)DFT Band-Structure>> (213)Projected Band-Structure of Each Element 求助 ...
03 K-Path for Band-Structure VASPKIT 1.2 支持全晶系K-Path自动生成 第一布里渊与能带路径可视化 Vaspkit 做杂化泛函能带计算方法 04 Structure Editor 使用VASPKIT生成非整数倍扩胞结构 ATAT输入文件lat.in快速生成(基于vasp输入文件) VASP输入文件快捷转化为QE输入文件(pwscf.in) ...
- Added support to extract plain/projected band structures from the PROCAR_OPTandEIGENVAL_OPT files in the single-shot band structure calculationsusingVASP.6.3. For more details see https://vaspkit.com/tutorials.html#single-shot-band-structue; ...
● Fixed a bug in extracting projected density-of-states in non-collinear calculations pointed by Y.Q.ZHOU@THU; ● Fixed a bug in printing d-band center pointed by D.X.WU@USTC; ● Fixed a bug in printing incorrect band edge positions in BAND_GAP f...
214) The Sum of Projected Band-Structure for Selected Atoms 0) Quit 9) Back --->> 211...
Added a new feature to calculate projected band-structure by element weight (tasks 215 and 256); Added a new feature to calculate local density of states for each element (task 116); Added a new feature to calculate parity of wave functions from the WAVECAR file (task 513); This is an ...
12: Projected DOS 21: Band Structure 22: Projected Band Structure 31: Charge Density 32: Charge ...