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找到 1 篇与 vasokit 相关的结果
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VASP 常用插件安装
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一、Vaspsol安装将 VASPsol-master/src/solvation.F 复制到vasp.6.4.2/src 路径下在vasp.6.4.2 文件夹下 vi makefile.include在CPP_OPTIONS后面添加 -Dsol_compat <注意这里使用的是空格键>cd 进入 vasp.6.4.2 文件夹执行如下命令patch src/pot.F < /opt/software/VASPsol-master/src/patches/pbz_patch_610make all二、vtstcode安装解压 tar -xzvf vtstcode-199.tgzcd vtstcode-199ls #可以看到有五个文件 根据vasp下载安装的版本进入相应的文件，我们是vasp.6.4.2，于是进入vtstcode6.4文件 将 vtstcode6.4文件夹内的所有文件复制到vasp安装包路径的src文件中（以实际安装路径为准） 执行命令：cp -rf vtstcode6.4/* ../vasp.6.4.2/src修改 vasp.6.4.2/src 文件下的main.F、.objects、makefile 文件内容进入 vasp.6.4.2/srcvi main.F使用 / 进行查找，将下述两段进行修改CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, & LATT_CUR%A,LATT_CUR%B,IO%IU6) 改为 CALL CHAIN_FORCE(T_INFO%NIONS,DYN%POSION,TOTEN,TIFOR, & TSIF,LATT_CUR%A,LATT_CUR%B,IO%IU6)IF (LCHAIN) CALL chain_init( T_INFO, IO) 改为 CALL chain_init( T_INFO, IO)vi .objects 使用 / 进行查找 chain.o 在这一行上面加如下内容<注意这里使用的是Tab>bfgs.o dynmat.o instanton.o lbfgs.o sd.o cg.o dimer.o bbm.o \ fire.o lanczos.o neb.o qm.o \ pyamff_fortran/*.o ml_pyamff.o \ opt.o \ vi makefile 在 parser 后面添加 pyamff_fortran 一项 修改makefile.include 在CPP_OPTIONS后面添加 -DRPROMU_DGEMV \ 和 -DRACCMU_DGEMV <注意这里使用的是Tab键>make三、vaspkit安装VASPKIT下载，下载链接：https://sourceforge.net/projects/vaspkit/files/Binaries/上传至服务器 software 目录下解压 tar空格-zxvf vaspkit.1.3.5.linux.x64.tar.gz添加环境变量，执行命令 vi ~/.bashrc#vaspkit export PATH=~/opt/software/vaspkit.1.3.5/bin:${PATH}进入已经解压的vaspkit文件夹，输入命令cp -f how_to_set_environment_variables ~/.vaspkit编辑.vaspkit文件 vi ~/.vaspkit 你会看到# cp how_to_set_environment_variable ~/.vaspkit and modify the ~/.vaspkit file based on your settings! VASP5 .TRUE. # .TRUE. or .FALSE.; Set .FALSE. if you are using vasp.4.x LDA_PATH ~/POTCAR/LDA # Path of LDA potential. PBE_PATH ~/POTCAR/PBE # Path of PBE potential. GGA_PATH ~/POTCAR/GGA # Path of PW91 potential. POTCAR_TYPE PBE # PBE, PW91 or LDA; Set PBE if you want to make PBE-POTCAR file GW_POTCAR .FALSE. # .TRUE. or .FALSE.; For example, H_GW, O_GW will be chose when POTCAR_GW = .TRUE. RECOMMENDED_POTCAR .TRUE. # .TRUE. or .FALSE.; The recommended PAW potential will be chose when RECOMMENDED_POTCAR = .TRUE. SET_FERMI_ENERGY_ZERO .TRUE. # .TRUE. or .FALSE.; The Fermi Energy will be set to zero eV when SET_FERMI_ENERGY_ZERO = .TRUE. MINI_INCAR .FALSE. # .TRUE. or .FALSE.; A simplified INCAR will be written when MINI_INCAR = .TRUE. USER_DEFINED_INCAR .FALSE. # .TRUE. or .FALSE.; whether to use embedded INCAR templates or user defined INCAR templates WRITE_SELECTIVE_DYNAMICS .FALSE. # .TRUE. or .FALSE.; whether the selective dymanics set will be forced to write when SET_SELECTIVE_DYNAMICS_MODE = .FALSE. PYTHON_BIN ~/anaconda3/bin/python3 # Python executable program with its installation path. I recommend you install anaconda package for Python data science PLOT_MATPLOTLIB .FALSE. # .TRUE. or .FALSE.; Set .TRUE. if you want to generate Graphs. (Matplotlib and Numpy packages MUST be embedded in Python) VASPKIT_UTILITIES_PATH ~/vaspkit/utilities # IF ADVANCED_USER is .TRUE., set VASPKIT_UTILITIES_PATH like ~/vaspkit.0.72/utilities in order to use scripts in it. ADVANCED_USER .TRUE. # .TRUE. or .FALSE.; Please fill in your settings in the block 'USER_DEFINED' if you want vaspkit to integrate your own scripts in the 'UTILITIES' file. SET_INCAR_WRITE_MODE OVERRIDE # OVERRIDE, APPEND, BACK-UP-OLD,BACK-UP-NEW; "Customize INCAR File" whether to override existing INCAR/appending existing INCAR/backup existing INCAR to INCAR.old && write into INCAR/write into INCAR.new PHS_CORRECTION .FALSE. # .TRUE. or .FALSE.; whether to make PHS correction during linear optical calculations. More details on this correction are given in Comput. Mater. Sci. 172 (2020) 109315. # Reset the default values of variables in here SYMPREC 1E-5 # Distance tolerance in Cartesian coordinates to find crystal symmetry (default value: 1E-5) EMIN -20.0 # Minimum energy for evaluation of DOS (default value: -20.0 eV) EMAX 20.0 # Maximum energy for evaluation of DOS (default value: 20.0 eV) NEDOS 2001 # Number of grid points in DOS (default value: 2001) GAMMA_CENTERED .TRUE. # .TRUE. or .FALSE.; (default value: .TRUE.) VACUUM_THICKNESS 15.0 # The thickness of vacuum to build slab or 2D materials (default value: 10 angstrom) CENTER_SLAB .TRUE. # Center the slab in the z direction; (default value: .TRUE.)在此文件中您需要修改的是2~5行，判断VASP版本是不是5开头，将存放LDA、PBE、GGA的文件夹路径覆盖到默认路径上(如果计算中只使用PBE，可以只修改PBE的路径)。设置自动更新 进入已经解压好的vaspkit.1.3.5文件夹，有一个setup.sh，在此文件文件夹执行source setup.sh source ~/.bashrc检查，输入 vaspkit 得到下面结果则安装成功。
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