vasp_small_script

Some little scripts written by python or shell : 1 Atom_number2.py: To get atoms in a same layers to plot pdos with vaspkit -task 114,two methods are possible,see the script for detail 2 bond_angle_v2.py: A script to get bond length and angles. 3 multiplayer1.py: A script to build multiple layers for 2D materials 4 pband_plot_ljc_lxf_v4.py:A script to plot kinds of band plot ,you must use vaspkit to get a the data firstly. 5 bonlen_angle_lat_d_layer.py: a newer version of bond_angle_v2 6 emc.sh :a script to do emc calculation with vaspkit in a simpler way 7 cp_file_to_bin.sh: To copy a binary program to ~/bin for running in any directory 8 defect.sh:an total defect shell script to make the point defect calcualtion with sxdefectalian simpler, it is use combined with defect_coord_center.py and dielect.py 9 defect_coord_center.py: a script to obtain the defect coordinations to be used with sxdefectalian 10 dielect.py: A script to obtain the dielect constant with OUTCAR. 11 m_n_supercell.py help to give m n vaules when cleave a surface 12 heterojunction to build heterojunction by using with vaspkit and supercell.sh