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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. * * * >>>>>>>>>>>>>>>>>>> Directly run VASPMATE <<<<<<<<<<<<<<<<<<< * We have prepared the latest version of VASPMATE that can be used directly on Linux, MacOS, and Windows systems. * If you do not intend to modify the existing code, we strongly recommend using it directly instead of recompiling. * The specific usage are as follows: * * >>>>>>>>>>>>>>>>>>> Using on a Linux system <<<<<<<<<<<<<<<<<<< * >>tar -xvf VASPMATE-x.x.x.tar * >>cd VASPMATE-x.x.x * >>cd bin * >> ./VASPMATE * At this time, if the terminal displays the following message, it indicates that VASPMATE can be used normally. * ****---------------------------------------VASPMATE Version 2.0.0 (2024.10.28)----------------------------------------*** **** An integrated user-interface program for high-throughput first principles computations through VASP code. *** **** Copyright[c] 2022-2024, Beihang University by Zhaocheng Pan, Zhuoye Hu and Ruifeng Zhang. *** **** Please send bugs and suggestions to zrfcms@buaa.edu.cn *** ****------------------------------------------------------------------------------------------------------------------*** * * For ease of use, it is recommended to copy VASPMATE to the default search path of the system, such as ~/bin, * or add the absolute path of VASPMATE to the environment variables as follows: * >>pwd #get the current directory path * >>echo ‘export PATH= the current directory path:$PATH’ >> ~/.bashrc * >>source ~/.bashrc * After completing the above configuration, the VASPMATE command is readily available in the terminal from any folder. * * >>>>>>>>>>>>>>>>>>> Using on a MacOS system <<<<<<<<<<<<<<<<<<< * >>tar -xvf VASPMATE-x.x.x.tar * >>cd VASPMATE-x.x.x * >>cd bin * >> ./VASPMATE * If the terminal displays the following message, it indicates that VASPMATE can be used normally. * ****---------------------------------------VASPMATE Version 2.0.0 (2024.10.28)----------------------------------------*** **** An integrated user-interface program for high-throughput first principles computations through VASP code. *** **** Copyright[c] 2022-2024, Beihang University by Zhaocheng Pan, Zhuoye Hu and Ruifeng Zhang. *** **** Please send bugs and suggestions to zrfcms@buaa.edu.cn *** ****------------------------------------------------------------------------------------------------------------------*** * * >>>>>>>>>>>>>>>>>>> Using on a Windows system <<<<<<<<<<<<<<<<<<< * Next, we will demonstrate the usage in the Windows Shell terminal. * >>tar -xvf VASPMATE-x.x.x.tar * >>cd VASPMATE-x.x.x * >>cd bin * >> .\VASPMATE.exe * If the terminal displays the following message, it indicates that VASPMATE can be used normally. ****---------------------------------------VASPMATE Version 2.0.0 (2024.10.28)----------------------------------------*** **** An integrated user-interface program for high-throughput first principles computations through VASP code. *** **** Copyright[c] 2022-2024, Beihang University by Zhaocheng Pan, Zhuoye Hu and Ruifeng Zhang. *** **** Please send bugs and suggestions to zrfcms@buaa.edu.cn *** ****------------------------------------------------------------------------------------------------------------------*** * In particular, if you want to move VASPMATE to another folder, please make sure to copy the three additional .dll files to that folder. * * * >>>>>>>>>>>>>>>>>>> Compiling VASPMATE <<<<<<<<<<<<<<<<<<< * As an open-source software, VASPMATE allows users to modify the source code and recompile it for use. * Below, we provide compilation methods for different systems. * Please note: * 1. As a reminder, VASPMATE already provides a ready-to-use version. * If you do not need to modify the source code, we do not recommend recompiling. * Although we have compiled and adapted VASPMATE for various computers, * we cannot guarantee that unexpected compilation issues will not occur. * 2. VASPMATE compilation relies on the fftw library (which we have already included in the folder). * If you encounter any errors related to fftw during the compilation process, * please visit the fftw official website to find solutions. * https://www.fftw.org/ * * >>>>>>>>>>>>>>>>>>> Compiling on a Linux system <<<<<<<<<<<<<<<<<<< * It is assumed that gcc and g++ compilers are already installed by default on Linux systems: * >>tar -xvf VASPMATE-x.x.x.tar * >>cd VASPMATE-x.x.x. * >>make * After completing the above operations, if the following interface appears, it means the compilation is successful: * The installed VASPMATE is saved in the bin folder. Other settings and methods of use are the same as for direct use. * * >>>>>>>>>>>>>>>>>>> Compiling on a MacOS system <<<<<<<<<<<<<<<<<<< * It is assumed that gcc and g++ compilers are already installed by default on MacOS systems: * >>tar -xvf VASPMATE-x.x.x.tar * >>cd VASPMATE-x.x.x. * >>make * After completing the above operations, if the following interface appears, it means the compilation is successful: * The installed VASPMATE is saved in the bin folder. Other settings and methods of use are the same as for direct use. * * >>>>>>>>>>>>>>>>>>> Compiling on a Windows system <<<<<<<<<<<<<<<<<<< * If you need to use VASPMATE in a Windows environment, please install Cygwin software first. * (Note: When installing Cygwin software, * please also download the corresponding libraries for gcc, g++, libfltk, cmake, and make under Cygwin.) * Then, navigate to the "home" folder under the installation path and copy the VASPMATE-x.x.x.tar file to this folder. * Launch the Cygwin64 Terminal program, and in the new window, enter: * >>tar -xvf VASPMATE-x.x.x.tar * >>cd VASPMATE-x.x.x. * >>make * If the following interface appears, it means the compilation is successful: * The installed VASPMATE.exe is saved in the "bin" folder. * Other settings and methods of use are the same as for direct use * (please ensure that VASPMATE.exe and the other three .dll files are in the same folder when using). * * 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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