![]() ![]() ![]() Please fill in your settings in the block 'USER_DEFINED' if you want vaspkit to integrate your own scripts in the 'UTILITIES' file. TRUE., set VASPKIT_UTILITIES_PATH like ~/vaspkit.0.72/utilities in order to use scripts in it.ĪDVANCED_USER. VASPKIT_UTILITIES_PATH ~/vaspkit/utilities # IF ADVANCED_USER is. (Matplotlib and Numpy packages MUST be embedded in Python) I recommend you install anaconda package for Python data science PYTHON_BIN ~/anaconda3/bin/python3 # Python executable program with its installation path. whether the selective dymanics set will be forced to write when SET_SELECTIVE_DYNAMICS_MODE =. whether to use embedded INCAR templates or user defined INCAR templates A simplified INCAR will be written when MINI_INCAR =. The Fermi Energy will be set to zero eV when SET_FERMI_ENERGY_ZERO =. The recommended PAW potential will be chose when RECOMMENDED_POTCAR =. ![]() For example, H_GW, O_GW will be chose when POTCAR_GW =. POTCAR_TYPE PBE # PBE, PW91 or LDA Set PBE if you want to make PBE-POTCAR file GGA_PATH ~/POTCAR/GGA # Path of PW91 potential. PBE_PATH ~/POTCAR/PBE # Path of PBE potential. LDA_PATH ~/POTCAR/LDA # Path of LDA potential. # cp how_to_set_environment_variable ~/.vaspkit and modify the ~/.vaspkit file based on your settings! ![]()
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