工程行业VASP 6.1.0 Source Code Win英文安装版软件

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工程行业VASP

VASP 6.1.0 Source Code

VASP 6.1.0源代码

File Size|文件大小：102MB

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【安装类型：安装版====系统类型：Win====语言类型：英文】

维也纳从头算模拟包(VASP)是一个使用准势和光滑波切执行量子力学分子动力学(MD)的包。VASP中实现的方法是基于有限温度局部密度近似(以自由能作为变化量)和使用有效矩阵设计和Pulay混合方案对每个MD步骤中的瞬时电子基态进行详细评估。这些技术避免了在基于电子和离子运动方程同时积分的原始Car-Parrinello方法中遇到的所有问题。离子和电子之间的相互作用是用Vanderbilt超软(US-PP)准势或高级投影波法(PAW)来描述的。对于过渡金属和一阶元素，这两种技术都可以显著减少每个原子的波数。用VASP可以很容易地计算力和应力，并用于使原子在其瞬时螺距中松弛。

此套餐包括:

PAW_LDA: 04 sep2015

PAW_PBE: 04 sep2015

PAW_PW91: 06 feb2003

USPP_LDA: 01 apr2000

USPP_PW91: 01 jul1997

系统要求:GNU / Linux x86_64

这个软件不需要破解。

下载VASP 6.1.0源代码

下载Vienna_Ab_initio_Simulation_Package_VASP_5.4.4_Source_Code_2018-03-06

50 MB

The Vienna Ab initio Simulation Package (VASP) is a package for performing quantum mechanical molecular dynamics (MD) using quasi-potentials and a smooth wave cut. The approach implemented in VASP is based on a finite-temperature local density approximation (with free energy as the amount of change) and a detailed evaluation of the instantaneous electronic ground state in each MD step using effective matrix designs and Pulay mixing scheme. . These techniques avoid all the problems encountered in the original Car-Parrinello method based on the simultaneous integration of electrons and ionic equations of motion. Interactions between ions and electrons are described using Vanderbilt ultrasoft (US-PP) quasi-potentials or the Advanced Projector Wave Method (PAW). Both techniques allow for a significant reduction in the number of waves per atom for transition metals and first-order elements. The forces and stress can be easily calculated with VASP and used to relax the atoms in their instantaneous pitches.
This package includes:
PAW_LDA: 04Sep2015
PAW_PBE: 04Sep2015
PAW_PW91: 06Feb2003
USPP_LDA: 01Apr2000
USPP_PW91: 01Jul1997
System requirements : GNU / Linux x86_64
This software does not need to crack.
Download VASP 6.1.0 Source Code
Download Vienna_Ab_initio_Simulation_Package_VASP_5.4.4_Source_Code_2018-03-06
50 MB

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VASP 6.1.0 Source Code

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