搜索资源列表
defective
- 改程序可以实现vasp中POSCAR从TTT到FFT的转变。-This program can automatically transform the POSCAR of vasp TTT to FFT.
split_dos
- 在vasp计算后处理DOSCAR的一个脚本，用于分割态密度。-After a scr ipt DOSCAR vasp calculation processing for dividing the density of states.
potpaw_GGA.tar
- VASP is a function library
vaspgui-0.04
- for vasp code and interface of vaspe 4.5.1
phonopy-0.9.1.4.tar
- 在VASP中主要是用于晶格震动计算，得出声子谱(Lattice vibration calculation)
p4vasp-0.3.30.tgz
- Open source, GPL license. Written in python (and a bit of C++), supports Linux, Windows, macOS/OSX. Support of most VASP file formats and .xyz format. Displays structure, unitcell, supercell, charge/probability/spin d
phonopy-1.11.12.31.tar
- 声子谱计算,计算晶体材料的声子谱，结合vasp第一原理的平面波赝势软件使用。(phonon calculating,Calculate the phonon spectrum of crystal materials, combined with vasp first principle pseudopotential plane wave software.)
fropho-1.3.5.tar
- 计算晶体材料的声子色散曲线，结合vasp第一原理的平面波赝势软件使用。(Calculate the phonon spectrum of materials, combined with VASP pseudopotential plane wave software.)
VASP-master
- Random stuff involving use of structure factors
POTCAR O
- VASP计算POTCAR赝势文件 主要用于分子结构计算模拟(POTCAR of oxygen The projector augmented wave (PAW) potentials was employed and the energy cutoff of 400 eV was used. The generalized gradient approximation (GGA) with the Perdew-Burke-Ernze
p4vasp
- vasp计算完能带和态密度之后，用P4vasp来画出能带和态密度图，也可以查看体系结构(draw bandstructure and dos)
激子寿命
- 本程序用python计算激子寿命，处理vasp输出的后续程序(Calculations of exciton lifetime)
VASP52opt
- 维也纳大学Hafner小组开发的进行电子结构计算和量子力学-分子动力学模拟软件包，是目前材料模拟和计算物质科学研究中最流行的软件之一 采用周期性边界条件(或超原胞模型)处理原子、分子、团簇、纳米线(或管)、薄膜、晶体、准晶和无定性材料，以及表面体系和固体(VASP is a complex package for performing ab-initio quantum-mechanical molecular dynamics (M
Entropy
- 实现vasp中熵数据的提取与转换！/选择文件打开文件/定义常数/数据处理(Achieve data extraction!)
p4vasp
- linux下的p4vasp,应用于vasp的输出文件可视化(linux p4vasp P4vasp under Linux, visual speech for output file of VASP)
CHGCAR2Tecplot
- 将VASP生成的CHGCAR格式文件合并后转变成Tecplot格式文件(Convert the combined chgcar format file generated by VASP to Tecplot format file)
新建 WinRAR ZIP 压缩文件
- 能够快速提取Vasp计算中的磁各向异性进行图像处理并且得到磁各向异性轨道分解图(And the magnetic anisotropy map can be extracted quickly)
vtst scripts
- Vienna Ab initio Simulation Package (VASP) of Transition State Tools scr ipts (TST), commonly called VTST.
cif2pos
- 在第一原理计算中，vasp计算的要求输入晶体结构，可以从著名的晶体库中导出cif文件，然后用该程序转换成POSCAR文件输入(In the first principle calculation, the crystal structure is required to be input in VASP calculation. The CIF file can be exported from the famous crystal l