Search Results for "vasp"
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Showing 24 open source projects for "vasp"
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qvasp
A flexible toolkit for VASP high-through materials simulations
See the online document: https://qvasp.com/ qvasp is a material high-throughput design software based on the VASP package, which mainly includes two functions: 1. Realizing high-throughput screening of materials, qvasp program not only can realize high-throughput material structure model constructing, but also provide high-throughput raw data postprocessing toolkits. 2. Assisting users to easily generate input files and process output files, realizing rapid conversion between graphics... -
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Jmol
An interactive viewer for three-dimensional chemical structures.
Over 1,000,000 page views per month. Jmol/JSmol is a molecular viewer for 3D chemical structures that runs in four independent modes: an HTML5-only web application utilizing jQuery, a Java applet, a stand-alone Java program (Jmol.jar), and a "headless" server-side component (JmolData.jar). Jmol can read many file types, including PDB, CIF, SDF, MOL, PyMOL PSE files, and Spartan files, as well as output from Gaussian, GAMESS, MOPAC, VASP, CRYSTAL, CASTEP, QuantumEspresso, VMD, and many other... -
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ALAMODE
Ab initio simulator for thermal transport and lattice anharmonicity
ALAMODE is designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids. By using an external DFT package such as VASP and Quantum ESPRESSO, you can extract harmonic and anharmonic force constants straightforwardly with ALAMODE. Using the anharmonic force constants, you can also calculate lattice thermal conductivity from first principles. For more information about ALAMODE, please visit the following webpages: Documentation : http://alamode.readthedocs.io/en... -
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CPARAM
Calculator for Structural Parameters of Armchair-type Nanotubes.
Calculator for structural PARAMeters of armchair-type Nanotubes. (cparam) Gustavo Domínguez Rodríguez, Gabriel Iván Canto Santana, Jorge Alejandro Tapia Gonzalez, Cesar Alberto Cab Cauich When simulating a relaxation process, it is common to obtain the distances and angles of the final bonds, as well as other geometric parameters, such as the radius of the structures, the height of the unit cell, among others. Therefore, a package was developed to calculate the parameters commonly... -
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tools4vasp
Management and Analyzis of VASP calculations
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dft_installer.sh
Automated Installer for VASP, SIESTA, their libraries and utilities
Automated Installer for VASP, SIESTA, and their libraries and utilities for serial and parallel modes in a Linux environment. (dft_installer.sh) Gustavo Domínguez Rodríguez, Gabriel Iván Canto Santana, Jorge Alejandro Tapia Gonzalez, Cesar Alberto Cab Cauich High-performance scientific software is commonly compiled on the computing system, for optimizing it according to its specific characteristics. However, this compilation is often a tedious and limiting process, which frequently... -
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FOR VASP AUTOMATICALLY INTERACTIVE CALCULATION & XC, PSEUDO, ISMEAR, IBRION & POTIM, IVDW, HUBBARD U Detect
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VASPMO
Visualization of wavefunctions calculated by VASP (New release: v0.41)
VASPMO aims at visualizing wavefunctions (or molecular orbitals) from VASP calculations. It reads VASP's output files PROCAR and CONTCAR, and exports an *.out file in Gaussian's output format, which can be visualized by many popular visualization tools, such as JMol, Molekel, Chemcraft, Gabedit and Molden, etc. These tools can further generate *.cube files, which can be visualized by an even wider range of softwares. 读入VASP计算得到的PROCAR和CONTCAR文件，输出Gaussian结果文件。该文件能够被常用的量子化学可视化软件（如Molekel... -
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The program calculates the self-consistent Fermi level and defect concentrations given a set of formation energies (at VBM). It is currently designed to work with VASP input i.e. the POSCAR for which the DOS has been calculated is required. The DOS should be present in a file called 'totdos.dat' which is 2 (or 3 for spin polarised) columned, with energy and DOS in the columns. The energy scale must be given with the VBM (or Fermi level for a metal) set to zero (in eV). The DOS is assumed...
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TBStudio
A quantum technical software to find Tight-Binding model of structures
TBStudio is a powerful quantum technical software package to construct Tight-Binding (TB) model for nano-scale materials. Starting from the simplified linear combination of atomic orbitals method in combination with first-principles calculations (such as OpenMX or Vasp packages), one can construct a TB model in the two-centre approximation. Using Slater and Koster approach we calculate the TB Hamiltonian of the system and use a nonlinear fitting algorithm to find the best entries for both... -
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VaspStudio
An useful tool to submit your VASP job on HPC, manage your jobs and extract eneries...
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CIF2Cell
Generating cells for electronic structure calculations from CIF files
CIF2Cell is a tool to generate the geometrical setup for various electronic structure codes from a CIF (Crystallographic Information Framework) file. The program currently supports output for a number of popular electronic structure programs, including ABINIT, ASE, CASTEP, CP2K, CPMD, CRYSTAL09, Elk, EMTO, Exciting, Fleur, FHI-aims, Hutsepot, MOPAC, Quantum Espresso, RSPt, Siesta, SPR-KKR, VASP. Also exports some related formats like .coo, .cfg and .xyz-files. The program has been published... -
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This project contains a set of python scripts to manipulate, read, join and plot information obtained from the PROCAR file as obtained from the VASP code. The scripts are able to do fat band analysis, plot bands by atom, spin, etc. It is able to manage non polarized, polarized and non collinear calculations. A set of simple examples are given to guide the user.
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MUSE
A Multi-algorithm Collaborative Structure-prediction Environment
MUSE is short for Multi-algorithm-collaborative Universal Structure-prediction Environment, which was developed for easy use in structure prediction of materials under ambient or extreme conditions, such as high pressure. It was written in Python and organically combined the multi algorithms including the evolutionary algorithm, the simulated annealing algorithm and the basin hopping algorithm to collaboratively search the global energy minimum of materials with the fixed stoichiometry.... -
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Crygr
Compare and visualize charge densities from various file formats.
This project is a small program using Qt for calculation and visualization of electron charge densities in crystals and molecules. It can create a 2D plane of charge densities or create a 1D representation of the charge densities along a given line, in both cases it can also export the graphical representations to various image formats. The program can import various file formats such as space 3D grids of charge density values, created in a quantum chemistry programs Gaussian, Crystal and VASP... -
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C-Tools
Input file preparation tool for DFT codes
This application can produce input files of various applications for density functional theory (DFT) calculations via user-friendly parameter adjustment using three-dimensional computer graphics (3DCG) and graphical user interfaces (GUI). Input-file conversion between different applications is also possible. Now C-Tools supports the three file formats for DFT codes, xTAPP, OpenMX, RSDFT, VASP and Quantum ESPRESSO(PWscf). -
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A mechanical coupled QM/MM approach developed in C++. The current software is compatible with VASP, TB, Xmd, Paradyn, LAMMPS and Quantum Espresso.
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The aim of this project is to be a GUI front-end and visualization tools for the Vienna Ab-Initio Simulation Package, also know as VASP. VASP is density functional software which calculates a variety properties of solid state systems.
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Vasp is a project created to create and manage a web-based virtual agenda (ideal for schools). The project is developed using the accepted and widely-supported Open Source language PHP, in conjunction with a MySQL backend. The agenda system contains
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The visualisation framework for OpenDX and VASP (and other quantum mechanical programs in the future). This will enable one to visualise results of the calculation and build new visualisation applications.
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A 3D viewer for molecular charge distributions. Implemented in OpenGL with GLUT. Includes a small OpenGL windowing library/widget set.
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