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* >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Software Introduction <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< * * VASPMATE, an integrated user-interface C++ program for high-throughput (HT) * * * first principles computations through VASP code, with powerful pre-processing * * * capabilities for various structures modeling and calculation parameters setting, * * * as well as post-processing analysis for electronic, energetic and other properties. * * * For the former, it includes the redefinition of equivalent cell, the conversion * * * of coordinate system, the modification and constraint of atomic coordinates, the * * * construction and deformation of supercell, the setting of k-points, and various * * * necessary parameters as well as the automatic combination of potentials. The latter * * * is designed to extract and analyze the raw data to generate the electronic, physical * * * and chemical properties, e.g. Kohn-Sham orbitals, band structure, density of states, * * * charge density difference, Fermi surface, thermo energy correction, formation enthalpy, etc. * * * >>>>>>>>>>>> EXECUTABLE BINARY FILE <<<<<<<<<<<< * You can just use the binaries already compiled in the bin directory. * * >>>>>>>>>>>>>>>>>>> INSTALL <<<<<<<<<<<<<<<<<< * The following installation environment is requried: * 1. MacOs or Linux system (Centos or Ubuntu) * 2. g++ version >= 4.7.0 * 3. Reliance on fftw library http://www.fftw.org/install/windows.html (suggest version: 3.3.8.) * * >>>>>>>>>>>>>>>> INSTALL FFTW <<<<<<<<<<<<<<<< * if your environment shows "can't find <fftw.h>", please try "module load fftw" or similar commands. (We suggest it) * or you can try to use the fftw-x.x.x.tar.gz package in your own computer. * * >>>>>>>>>>>WITH ROOT AUTHORITY<<<<<<<<<<< * (1) $tar -zxvf fftw-x.x.x.tar.gz * (2) cd fftw-x.x.x * (3) ./configure * (4) make * (5) sudo make install * * >>>>>>>>>>>WITHOUT ROOT AUTHORITY<<<<<<<<<<< * (1) $tar -zxvf fftw-x.x.x.tar.gz * (2) cd fftw-x.x.x * (3) ./configure --prefix=''path'' //where you hope to install * (4) make * (5) make install * if you compile fftw by this way, please modify makefile of VASPMATE here. * !! * FFTW_LIB=''path''/lib * FFTW_INCLUDE=''path''/include * !! * * >>>>>>>>>>>>>>> INSTALL VASPMATE <<<<<<<<<<<<<<< * Please install this program as following steps: * $make * * >>>>>>>>>>> ADD ENVIRONMENT VARIABLE <<<<<<<<<<< * if you successfully cessfully compile the program, please set the environment variable as follow ways: * (1) pwd Get the current path * (2) echo 'export PATH=current path' >> ~/.bashrc * (3) source ~/.bashrc * or you can mv ./bin/VASPMATE /usr/bin (need root authority). * * >>>>>>>>>>>>>>>>>> USING NOW <<<<<<<<<<<<<<<<< * Try to input command: VASPMATE * /* * An efficient program for high - throughput first principles computations as partner of VASP code. * Copyright[c] 2022 - 2023, Beihang University, by Zhaocheng Pan and Ruifeng Zhang * Please send bugsand suggestions to [email protected] * */ * This indicates that you have finished VASPMATE installation successfully! * * >>>>>>>>>>>>>>>> ADD POTCAR PATH <<<<<<<<<<<<<<< * The only external path setting that VASPMATE relies on is the pseudopotential storage location, * which corresponds to the command VASPMATE --pot. The POTCAR in the examples we offered are all * generated by this way. * !!!! * Creates a file named .potpath in the ~/ directory and enters the path to the pseudopotential * library in the following format (case sensitive). * PBE_PATH = ~/POTPBE54 * LDA_PATH = ~/POTPBE54 * GGA_PATH = ~/POTPBE54 * !!! * More details refer to docs/VASPMATE-manual.docx. * * >>>>>>>>>>>>>>> INSTALL SPaMD <<<<<<<<<<<<<<< * SPaMD can be downloaded at: * https://github.com/zrfcms/SPaMD * to get latest version. * * Hope you have a good experience with VASPMATE!
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