搜索资源列表
lev00_3.08-forusers
- vasp data processing
wxdragon
- 用于分子/晶体图形显示和编写输入文件的图形界面程序 可以显示Gaussian 92/94/98(结构,电荷,结构优化,振动,轨道,cube文件) ADF(结构,电荷,结构优化,振动) Turbomole(结构,电荷,振动) Gamess-UK(结构,电荷,振动) VASP(结构,电荷,mdsim,ELF密度,电荷密度,LOCPOT密度,DOS) LMTO(结构,DOS-、BNDS-、COHP特性,RHO和ELF文件)
vaspkit-0.14.tar
- 主要功能有: 1,把POSCAR 或者CONTCAR转化为cif 或xsf格式; 2,提取电荷,自旋密度,使用vesta软件可视化。 3,提取总,偏态密度,以及t2-e态密度 4,提取总能带或其中某一原子的某一轨道的能带(投影能带)。 文件输出格式: 1,结构可视化文件输入文件为poscar.cif 或contcar.cif, 用MS, VESTA或其它可视化软件软件打开; 2,输出总态密度文件为tdo
VESTA
- 用于晶体结构建模,数据可视化。可以直接读取vasp的电荷密度文件,可视化自旋电荷密度图。-VESTA is a successor to two 3D visualization programs, VICS and VEND in the VENUS package. Atoms can be drawn as ball & stick, space filling, polyhedral, stick, wirefr a me, t
vtstscripts_0.9
- the program is a important tool for vasp file convert
chgdiff
- 通过分析VASP计算结果,计算表面吸附的差分态密度-By analyzing the VASP calculations, calculation of the differential adsorption density of states
VASP5_User_Guide
- VASP is a complex package for performing ab-initio quantum-mechanical molecular dynamics (MD) simulations using pseudopotentials or the projector-augmented wave method and a plane wave basis set.
phon
- 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。-Calculate the phonon spectrum of crystal materials, combined with vasp first principle pseudopotential plane wave software.
dos
- VASP程序包处理态密度数据,读入DOS文件,输出态密度分栏数据。-deal with DOS data of VASP
vasputil-5.4.tar
- utility for vasp works in linux machines whit vasp
tools
- 此tools程序包中含有专用于做第一性原理计算各种应用脚本,如能带结构,态密度,分波态密度等...(注此tools程序必须结构vasp程序使用)-This package contains the tools dedicated to a variety of applications to do first principle calculation scr ipts, such as energy band structure, d
band1
- 在vasp软件里面画能带结构的程序。计算能带结构要先进行自洽,再用计算好的电荷密度文件计算能带,编译band.f生成dat就是物质的能带结构图。-Software, which painting in vasp band structure of the program. Band structure calculations to conduct self-consistent, then the calculated charge
gk
- vasp,计算band时产生k点的小程序的Fortran源代码-vasp,produce the KPOINTS before calculating band
VASP-poscar2lammps
- 可将VASP中的POSCAR转化为lammps识别的晶胞文件。-the POSCAR of VASP can be converted to identification cell in lammps.
vasp.5.4.4.tar
- A code implementing the Projector Augmented Wave approach
vasp.5.4.1.tar
- A package implementing the PAW approach
qvasp-v2.tar
- qvasp用来测试vasp,包括四个输入文件kpoints,incar,poscarhe1potcar及一些脚本(qvasp is used to test vasp)
OUTCARtoxyz
- 将VASP的OUTCAR文件中的坐标提取出转为xyz文件(Extract the coordinates from the OUTCAR file of VASP to the XYZ file)
pbnd
- 该脚本用于处理VASP计算的能带数据,需要EIGENVAL(it is used to solve the band data from VASP)
[emuch.net]vasp.5.2.12.tar
- 最广泛的密度泛函软件,5.2版本非常稳定,可编译在Linux平台上(Most widely density functional software, version 5.2 is very stable, can be compiled on Linux platform the broadest density functional software, version 5.2 is very stable, can be compil