├── 2 ├── 2.1 │ ├── cubic │ │ ├── INPUT │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── POTCAR │ │ ├── a2Energy │ │ └── run.sh │ ├── fcc │ │ ├── INPUT │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── POTCAR │ │ ├── a2Energy │ │ └── run.sh │ └── hcp │ │ ├── INPUT │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── POTCAR │ │ ├── a2c2Energy │ │ └── run.sh ├── 2.2 │ ├── INPUT │ │ ├── INCAR │ │ ├── KPOINTS │ │ └── POSCAR │ ├── a2Energy │ └── run.sh ├── 2.3 │ ├── INPUT │ │ ├── INCAR │ │ ├── KPOINTS │ │ └── POSCAR │ ├── a2Energy │ └── run.sh └── 2.4 │ ├── INPUT │ ├── INCAR │ ├── KPOINTS │ └── POSCAR │ ├── a2Energy │ └── run.sh ├── 3 ├── 3.1 │ ├── Pt │ │ ├── FCC │ │ │ ├── E2Energy │ │ │ ├── INPUT │ │ │ │ ├── INCAR │ │ │ │ ├── KPOINTS │ │ │ │ ├── POSCAR │ │ │ │ └── POTCAR │ │ │ ├── a2Energy │ │ │ ├── k2Energy │ │ │ ├── run-ENCUT.sh │ │ │ └── run-k.sh │ │ └── cubic │ │ │ ├── E2Energy │ │ │ ├── INPUT │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── POTCAR │ │ │ ├── k2Energy │ │ │ ├── run-ENCUT.sh │ │ │ └── run-k.sh │ └── ScAl │ │ ├── E2Energy │ │ ├── INPUT │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── POTCAR │ │ ├── a2Energy │ │ ├── k2Energy │ │ ├── run-ENCUT.sh │ │ └── run-k.sh ├── 3.2-3.3 │ ├── erfenfa3_2.m │ ├── niudunfa3_2.m │ └── niudunfa3_3.m ├── 3.5 │ ├── INPUT_h2o │ │ ├── INCAR │ │ ├── KPOINTS │ │ └── POSCAR │ ├── INPUT_hcn │ │ ├── INCAR │ │ ├── KPOINTS │ │ └── POSCAR │ ├── run-h2o.sh │ ├── run-hcn.sh │ ├── structure_h2o │ └── structure_hcn └── 3.7-PdCu │ ├── INPUT-Cu │ ├── INCAR │ ├── KPOINTS │ └── POSCAR │ ├── INPUT-CuPd │ ├── INCAR │ ├── KPOINTS │ └── POSCAR │ └── INPUT-Pd │ ├── INCAR │ ├── KPOINTS │ └── POSCAR ├── 4 ├── 4.2 │ ├── 100 │ │ ├── 5 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ ├── rundetail │ │ │ └── screen.out │ │ ├── 6 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── POTCAR │ │ ├── 7 │ │ │ ├── INCAR │ │ │ ├── INCAR_back │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ └── screen.out │ │ ├── 8 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── POTCAR │ │ ├── 5-ss │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ └── rundetail │ │ ├── 6-ss │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ └── rundetail │ │ ├── 7-0.1-Fast-back │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── POTCAR │ │ ├── 7-ghost-copy │ │ │ ├── INCAR │ │ │ ├── INCAR_back │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ └── screen.out │ │ ├── 7-god-copy │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ └── screen.out │ │ ├── 7-god │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ └── screen.out │ │ ├── 7-ss │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ └── rundetail │ │ ├── 7-test-SIGMA=0.1 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ └── screen.out │ │ ├── 7-test-cpu4 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ └── screen.out │ │ ├── 7-test-in-new │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── POTCAR │ │ ├── 7-test-vasp18 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ └── screen.out │ │ └── 8-ss │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ └── rundetail │ ├── 110 │ │ ├── 5 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── POTCAR │ │ ├── 6 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── POTCAR │ │ ├── 7 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── POTCAR │ │ ├── 8 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ └── screen.out │ │ ├── 5-ss │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ └── rundetail │ │ ├── 6-ss │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ └── rundetail │ │ ├── 7-ss │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ └── screen.out │ │ └── 8-ss │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ └── screen.out │ ├── 111 │ │ ├── 5 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── POTCAR │ │ ├── 6 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── POTCAR │ │ ├── 7 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── POTCAR │ │ ├── 8 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── POTCAR │ │ ├── 5-ss │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── POTCAR │ │ ├── 6-ss │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── POTCAR │ │ ├── 7-ss │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── POTCAR │ │ └── 8-ss │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ └── POTCAR │ ├── INCAR │ ├── energy.sh │ ├── nohup.out │ ├── run.sh │ └── rundetail ├── 4.3 │ ├── 4.3-Cu-110 │ │ ├── 1 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ └── screen.out │ │ ├── 2 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ └── screen.out │ │ ├── 2-SIGMA=0.1 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ └── screen.out │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── bulk │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ └── screen.out │ │ └── energy.sh │ └── 4.3-Pt-110 │ │ ├── 1 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── POTCAR │ │ └── screen.out │ │ ├── 2 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── POTCAR │ │ └── screen.out │ │ ├── 1-ss │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── POTCAR │ │ └── screen.out │ │ ├── 2-ss │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── POTCAR │ │ └── screen.out │ │ ├── energy.sh │ │ └── screen.out ├── 4.4 │ └── pt-111-danbao │ │ ├── 3 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── POTCAR │ │ └── screen.out │ │ ├── 0.25 │ │ ├── 1-top │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ └── screen.out │ │ ├── 2-qiao │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ └── screen.out │ │ ├── fcc │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ └── screen.out │ │ └── hcp │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ └── screen.out │ │ ├── 0.33 │ │ ├── 1-top │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ └── screen.out │ │ ├── 2-qiao │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ ├── result │ │ │ └── screen.out │ │ ├── fcc │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ └── screen.out │ │ └── hcp │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ └── screen.out │ │ ├── 1x1releax │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── POTCAR │ │ └── screen.out │ │ ├── 2x2_4_releax │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── POTCAR │ │ └── screen.out │ │ ├── 3_releax │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── POTCAR │ │ └── screen.out │ │ ├── O │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── POTCAR │ │ └── screen.out │ │ └── energy.sh ├── 4.5-0.33 │ ├── 1-top │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── screen.out │ ├── 2-qiao-jingdu │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── screen.out │ ├── 2-qiao │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── screen.out │ ├── fcc │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── screen.out │ └── hcp │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── screen.out ├── 4.6 │ ├── 2x2_4_releax │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── screen.out │ ├── H2O │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── rundetail │ │ └── screen.out │ ├── Pt-OH-H-fcc-new │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── screen.out │ ├── Pt-OH-H-fcc │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── screen.out │ ├── run.sh │ └── runtail └── Pt-bulk │ └── releax │ ├── INCAR │ ├── KPOINTS │ └── POSCAR ├── 5 ├── 5.1-N2 │ ├── releax │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── a │ │ ├── b │ │ ├── vasp.script │ │ ├── vasp.script.e3692 │ │ └── vasp.script.o3692 │ ├── zhendong-0.05 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ └── zhendong │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script ├── 5.2-NH3 │ ├── releax │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── zhendong-0.01 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ ├── vasp.script │ │ ├── vasp.script.e3907 │ │ └── vasp.script.o3907 │ ├── zhendong-0.04 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ ├── vasp.script │ │ ├── vasp.script.e3906 │ │ └── vasp.script.o3906 │ └── zhendong │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script ├── 5.3-Cu111-H │ ├── 1x1 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── 4x4-ZBRENT-test │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── readme │ │ ├── vasp.out │ │ └── vasp.script │ ├── 4x4_fcc_releax │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── 4x4_fcc_zhendong │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── 4x4_hcp_releax │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── 4x4_hcp_zhendong │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── 4x4_releax │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ └── bulk │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script └── 5.4 │ ├── INCAR │ ├── KPOINTS │ ├── POSCAR │ ├── vasp.out │ └── vasp.script ├── 6 ├── 6.4 │ ├── 2x2_releax │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── INCAR │ ├── KPOINTS │ ├── POSCAR │ ├── POTCAR │ ├── jiao │ │ ├── 00 │ │ │ ├── POSCAR │ │ │ ├── POSCAR.vasp │ │ │ └── POSCAR.xyz │ │ ├── 01 │ │ │ ├── POSCAR │ │ │ ├── POSCAR.vasp │ │ │ ├── POSCAR.xyz │ │ │ └── fe.dat │ │ ├── 02 │ │ │ ├── POSCAR │ │ │ ├── POSCAR.vasp │ │ │ ├── POSCAR.xyz │ │ │ ├── fe.dat │ │ │ └── stdout │ │ ├── 03 │ │ │ ├── POSCAR │ │ │ ├── POSCAR.vasp │ │ │ ├── POSCAR.xyz │ │ │ ├── fe.dat │ │ │ └── stdout │ │ ├── 04 │ │ │ ├── POSCAR │ │ │ ├── POSCAR.vasp │ │ │ ├── POSCAR.xyz │ │ │ ├── fe.dat │ │ │ └── stdout │ │ ├── 05 │ │ │ ├── POSCAR │ │ │ ├── POSCAR.vasp │ │ │ ├── POSCAR.xyz │ │ │ ├── fe.dat │ │ │ └── stdout │ │ ├── 06 │ │ │ ├── POSCAR │ │ │ ├── POSCAR.vasp │ │ │ └── POSCAR.xyz │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── exts.dat │ │ ├── fin │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ ├── vasp.out │ │ │ └── vasp.script │ │ ├── ini │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ ├── vasp.out │ │ │ └── vasp.script │ │ ├── mep.eps │ │ ├── movie │ │ ├── movie.vasp │ │ ├── movie.xyz │ │ ├── neb.dat │ │ ├── nebef.dat │ │ ├── spline.dat │ │ ├── vasp.out │ │ ├── vasp.script │ │ ├── vaspgr │ │ │ ├── vaspout1.eps │ │ │ ├── vaspout2.eps │ │ │ ├── vaspout3.eps │ │ │ ├── vaspout4.eps │ │ │ └── vaspout5.eps │ │ └── vasprun.xml │ ├── tiao │ │ ├── 00 │ │ │ ├── POSCAR │ │ │ ├── POSCAR.vasp │ │ │ └── POSCAR.xyz │ │ ├── 01 │ │ │ ├── POSCAR │ │ │ ├── POSCAR.vasp │ │ │ ├── POSCAR.xyz │ │ │ └── fe.dat │ │ ├── 02 │ │ │ ├── POSCAR │ │ │ ├── POSCAR.vasp │ │ │ ├── POSCAR.xyz │ │ │ ├── fe.dat │ │ │ └── stdout │ │ ├── 03 │ │ │ ├── POSCAR │ │ │ ├── POSCAR.vasp │ │ │ ├── POSCAR.xyz │ │ │ ├── fe.dat │ │ │ └── stdout │ │ ├── 04 │ │ │ ├── POSCAR │ │ │ ├── POSCAR.vasp │ │ │ ├── POSCAR.xyz │ │ │ ├── fe.dat │ │ │ └── stdout │ │ ├── 05 │ │ │ ├── POSCAR │ │ │ ├── POSCAR.vasp │ │ │ ├── POSCAR.xyz │ │ │ ├── fe.dat │ │ │ └── stdout │ │ ├── 06 │ │ │ ├── POSCAR │ │ │ ├── POSCAR.vasp │ │ │ └── POSCAR.xyz │ │ ├── INCAR │ │ ├── INCAR-model │ │ ├── KPOINTS │ │ ├── exts.dat │ │ ├── fin │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ ├── vasp.out │ │ │ └── vasp.script │ │ ├── ini │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ ├── vasp.out │ │ │ └── vasp.script │ │ ├── mep.eps │ │ ├── movie │ │ ├── movie.vasp │ │ ├── movie.xyz │ │ ├── neb.dat │ │ ├── nebef.dat │ │ ├── spline.dat │ │ ├── vasp.out │ │ ├── vasp.script │ │ ├── vaspgr │ │ │ ├── vaspout1.eps │ │ │ ├── vaspout2.eps │ │ │ ├── vaspout3.eps │ │ │ ├── vaspout4.eps │ │ │ └── vaspout5.eps │ │ └── vasprun.xml │ └── vasp.script ├── 6.5 │ ├── 00 │ │ ├── POSCAR │ │ ├── POSCAR.vasp │ │ └── POSCAR.xyz │ ├── 01 │ │ ├── POSCAR │ │ ├── POSCAR.vasp │ │ ├── POSCAR.xyz │ │ └── fe.dat │ ├── 02 │ │ ├── POSCAR │ │ ├── POSCAR.vasp │ │ ├── POSCAR.xyz │ │ ├── fe.dat │ │ └── stdout │ ├── 03 │ │ ├── POSCAR │ │ ├── POSCAR.vasp │ │ ├── POSCAR.xyz │ │ ├── fe.dat │ │ └── stdout │ ├── 04 │ │ ├── POSCAR │ │ ├── POSCAR.vasp │ │ ├── POSCAR.xyz │ │ ├── fe.dat │ │ └── stdout │ ├── 05 │ │ ├── POSCAR │ │ ├── POSCAR.vasp │ │ ├── POSCAR.xyz │ │ ├── fe.dat │ │ └── stdout │ ├── 06 │ │ ├── POSCAR │ │ ├── POSCAR.vasp │ │ └── POSCAR.xyz │ ├── CHG │ ├── CHGCAR │ ├── CNH-what │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── screen.out │ ├── CONTCAR │ ├── DOSCAR │ ├── EIGENVAL │ ├── HCN-180 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── rundetail │ │ └── screen.out │ ├── INCAR │ ├── KPOINTS │ ├── OSZICAR │ ├── OUTCAR │ ├── PCDAT │ ├── POTCAR │ ├── REPORT │ ├── WAVECAR │ ├── XDATCAR │ ├── exts.dat │ ├── fin │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── screen.out │ ├── ini │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── screen.out │ ├── movie │ ├── movie.vasp │ ├── movie.xyz │ ├── neb.dat │ ├── nebef.dat │ ├── screen.out │ ├── spline.dat │ └── vasprun.xml ├── new-6.1 │ ├── 00-02 │ │ ├── 00 │ │ │ └── POSCAR │ │ ├── 01 │ │ │ └── POSCAR │ │ ├── 02 │ │ │ ├── POSCAR │ │ │ └── stdout │ │ ├── 03 │ │ │ ├── POSCAR │ │ │ └── stdout │ │ ├── 04 │ │ │ ├── POSCAR │ │ │ └── stdout │ │ ├── 05 │ │ │ ├── POSCAR │ │ │ └── stdout │ │ ├── 06 │ │ │ └── POSCAR │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── fin │ │ │ ├── POSCAR │ │ │ ├── POSCAR.vasp │ │ │ ├── POSCAR.xyz │ │ │ ├── POSCAR_orig │ │ │ ├── fe.dat │ │ │ └── stdout │ │ ├── ini │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ ├── vasp.out │ │ │ └── vasp.script │ │ ├── vasp.out │ │ ├── vasp.script │ │ └── vasprun.xml │ ├── 00 │ │ ├── POSCAR │ │ ├── POSCAR.vasp │ │ └── POSCAR.xyz │ ├── 01 │ │ ├── POSCAR │ │ ├── POSCAR.vasp │ │ ├── POSCAR.xyz │ │ ├── POSCAR_orig │ │ └── fe.dat │ ├── 02 │ │ ├── POSCAR │ │ ├── POSCAR.vasp │ │ ├── POSCAR.xyz │ │ ├── POSCAR_orig │ │ ├── fe.dat │ │ └── stdout │ ├── 03 │ │ ├── POSCAR │ │ ├── POSCAR.vasp │ │ ├── POSCAR.xyz │ │ ├── POSCAR_orig │ │ ├── fe.dat │ │ └── stdout │ ├── 04 │ │ ├── POSCAR │ │ ├── POSCAR.vasp │ │ ├── POSCAR.xyz │ │ ├── POSCAR_orig │ │ ├── fe.dat │ │ └── stdout │ ├── 05 │ │ ├── POSCAR │ │ ├── POSCAR.vasp │ │ └── POSCAR.xyz │ ├── 3x3_releax │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── INCAR │ ├── KPOINTS │ ├── POTCAR │ ├── exts.dat │ ├── fin │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── ini │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── mep.eps │ ├── movie │ ├── movie.vasp │ ├── neb.dat │ ├── nebef.dat │ ├── spline.dat │ ├── test.py │ ├── total │ │ ├── 00 │ │ │ ├── POSCAR │ │ │ ├── POSCAR.vasp │ │ │ └── POSCAR.xyz │ │ ├── 01 │ │ │ ├── POSCAR │ │ │ ├── POSCAR.vasp │ │ │ ├── POSCAR.xyz │ │ │ └── fe.dat │ │ ├── 02 │ │ │ ├── POSCAR │ │ │ ├── POSCAR.vasp │ │ │ ├── POSCAR.xyz │ │ │ ├── fe.dat │ │ │ └── stdout │ │ ├── 03 │ │ │ ├── POSCAR │ │ │ ├── POSCAR.vasp │ │ │ ├── POSCAR.xyz │ │ │ ├── fe.dat │ │ │ └── stdout │ │ ├── 04 │ │ │ ├── POSCAR │ │ │ ├── POSCAR.vasp │ │ │ ├── POSCAR.xyz │ │ │ ├── fe.dat │ │ │ └── stdout │ │ ├── 05 │ │ │ ├── POSCAR │ │ │ ├── POSCAR.vasp │ │ │ ├── POSCAR.xyz │ │ │ ├── fe.dat │ │ │ └── stdout │ │ ├── 06 │ │ │ ├── POSCAR │ │ │ ├── POSCAR.vasp │ │ │ ├── POSCAR.xyz │ │ │ └── fe.dat │ │ ├── 07 │ │ │ ├── POSCAR │ │ │ ├── POSCAR.vasp │ │ │ ├── POSCAR.xyz │ │ │ ├── POSCAR_orig │ │ │ ├── fe.dat │ │ │ └── stdout │ │ ├── 08 │ │ │ ├── POSCAR │ │ │ ├── POSCAR.vasp │ │ │ ├── POSCAR.xyz │ │ │ ├── POSCAR_orig │ │ │ ├── fe.dat │ │ │ └── stdout │ │ ├── 09 │ │ │ ├── POSCAR │ │ │ ├── POSCAR.vasp │ │ │ └── POSCAR.xyz │ │ ├── exts.dat │ │ ├── mep.eps │ │ ├── movie │ │ ├── movie.vasp │ │ ├── movie.xyz │ │ ├── neb.dat │ │ ├── nebef.dat │ │ ├── spline.dat │ │ └── vaspgr │ │ │ ├── vaspout1.eps │ │ │ ├── vaspout2.eps │ │ │ ├── vaspout3.eps │ │ │ ├── vaspout4.eps │ │ │ ├── vaspout5.eps │ │ │ ├── vaspout6.eps │ │ │ ├── vaspout7.eps │ │ │ └── vaspout8.eps │ ├── vasp.out │ ├── vasp.script │ ├── vaspgr.tar │ ├── vaspgr │ │ ├── vaspout1.eps │ │ ├── vaspout2.eps │ │ ├── vaspout3.eps │ │ └── vaspout4.eps │ └── vasprun.xml ├── new-6.2 │ ├── 00 │ │ ├── POSCAR │ │ ├── POSCAR.vasp │ │ └── POSCAR.xyz │ ├── 01 │ │ ├── POSCAR │ │ ├── POSCAR.vasp │ │ ├── POSCAR.xyz │ │ └── fe.dat │ ├── 02 │ │ ├── POSCAR │ │ ├── POSCAR.vasp │ │ ├── POSCAR.xyz │ │ ├── fe.dat │ │ └── stdout │ ├── 03 │ │ ├── POSCAR │ │ ├── POSCAR.vasp │ │ ├── POSCAR.xyz │ │ ├── fe.dat │ │ └── stdout │ ├── 04 │ │ ├── POSCAR │ │ ├── POSCAR.vasp │ │ ├── POSCAR.xyz │ │ ├── fe.dat │ │ └── stdout │ ├── 05 │ │ ├── POSCAR │ │ ├── POSCAR.vasp │ │ ├── POSCAR.xyz │ │ ├── fe.dat │ │ └── stdout │ ├── 06 │ │ ├── POSCAR │ │ ├── POSCAR.vasp │ │ └── POSCAR.xyz │ ├── INCAR │ ├── KPOINTS │ ├── POTCAR │ ├── exts.dat │ ├── fin │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── publish.pbs │ │ ├── vasp.out │ │ └── vasp.script │ ├── ini │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── mep.eps │ ├── movie │ ├── movie.vasp │ ├── movie.xyz │ ├── neb.dat │ ├── nebef.dat │ ├── spline.dat │ ├── vasp.out │ ├── vasp.script │ ├── vaspgr │ │ ├── vaspout1.eps │ │ ├── vaspout2.eps │ │ ├── vaspout3.eps │ │ ├── vaspout4.eps │ │ └── vaspout5.eps │ └── vasprun.xml ├── new-6.3 │ ├── 00 │ │ ├── POSCAR │ │ ├── POSCAR.vasp │ │ └── POSCAR.xyz │ ├── 01 │ │ ├── POSCAR │ │ ├── POSCAR.vasp │ │ ├── POSCAR.xyz │ │ ├── POSCAR_orig │ │ └── fe.dat │ ├── 02 │ │ ├── POSCAR │ │ ├── POSCAR.vasp │ │ ├── POSCAR.xyz │ │ ├── POSCAR_orig │ │ ├── fe.dat │ │ └── stdout │ ├── 03-releax │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── 03-zhendong │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── 03 │ │ ├── POSCAR │ │ ├── POSCAR.vasp │ │ ├── POSCAR.xyz │ │ ├── POSCAR_orig │ │ ├── fe.dat │ │ └── stdout │ ├── 04 │ │ ├── POSCAR │ │ ├── POSCAR.vasp │ │ ├── POSCAR.xyz │ │ ├── POSCAR_orig │ │ ├── fe.dat │ │ └── stdout │ ├── 05 │ │ ├── POSCAR │ │ ├── POSCAR.vasp │ │ └── POSCAR.xyz │ ├── INCAR │ ├── KPOINTS │ ├── POSCAR │ ├── POTCAR │ ├── bulk_pb │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── exts.dat │ ├── fin-zhendong │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── fin │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── ini-zhendong │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── ini │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── mep.eps │ ├── movie │ ├── movie.vasp │ ├── movie.xyz │ ├── neb.dat │ ├── nebef.dat │ ├── spline.dat │ ├── vasp.out │ ├── vasp.script │ ├── vaspgr │ │ ├── vaspout1.eps │ │ ├── vaspout2.eps │ │ ├── vaspout3.eps │ │ └── vaspout4.eps │ └── vasprun.xml └── vasp.script ├── 7 ├── 1-LiH │ ├── H-H-K2x2x2-SPIN=2 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── H-H-K2x2x2 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── H-H-TTT │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── Hatom │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── Li │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ └── LiH │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script ├── 2-LiH-H │ ├── INCAR │ ├── KPOINTS │ ├── POSCAR │ ├── vasp.out │ └── vasp.script ├── 7.1相图.xlsx ├── 7.2空位.xlsx ├── 7.4Cu100H │ ├── 1 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── 2 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── 1-H │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── 1x1-2x2 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── 2-H │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── 2x2-H │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── 2x2-nei-H │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── 2x2-nei │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── 2x2 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── 3x3-H │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── 3x3 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── POTCAR │ ├── bulk │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ └── miu.sh ├── 7.4相图.xlsx ├── 7.5Cu+h.xlsx ├── 7.5Cu8H │ ├── INCAR │ ├── KPOINTS │ ├── POSCAR │ ├── vasp.out │ └── vasp.script ├── Cu-bulk │ ├── INCAR │ ├── KPOINTS │ ├── POSCAR │ ├── vasp.out │ └── vasp.script ├── Cu2O │ ├── Cu │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── Cu2O │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ └── O2 │ │ └── POSCAR └── NIST-JANA化学势.png ├── 8 ├── 8.1 │ ├── Ag-DOS-KPOINTS │ │ ├── 1 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ ├── rundetail │ │ │ └── screen.out │ │ ├── 2 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ ├── rundetail │ │ │ └── screen.out │ │ ├── 3 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ ├── rundetail │ │ │ └── screen.out │ │ ├── 4 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ ├── rundetail │ │ │ └── screen.out │ │ ├── 5 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ ├── rundetail │ │ │ └── screen.out │ │ ├── 6 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ ├── rundetail │ │ │ └── screen.out │ │ ├── 7 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ ├── rundetail │ │ │ └── screen.out │ │ ├── 8 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ ├── rundetail │ │ │ └── screen.out │ │ ├── 9 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ ├── rundetail │ │ │ └── screen.out │ │ ├── 10 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ ├── rundetail │ │ │ └── screen.out │ │ ├── 11 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ ├── rundetail │ │ │ └── screen.out │ │ ├── 12 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ ├── rundetail │ │ │ └── screen.out │ │ ├── 13 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ ├── rundetail │ │ │ └── screen.out │ │ ├── 14 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ ├── rundetail │ │ │ └── screen.out │ │ ├── 15 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ ├── rundetail │ │ │ └── screen.out │ │ └── 16 │ │ │ ├── INCAR │ │ │ ├── KPOINTS │ │ │ ├── POSCAR │ │ │ ├── POTCAR │ │ │ ├── rundetail │ │ │ └── screen.out │ ├── INCAR │ ├── input │ │ ├── INCAR │ │ └── KPOINTS │ ├── k2Energy │ ├── releax │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── screen.out │ ├── run-k.sh │ ├── scf │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── screen.out │ └── test │ │ ├── INCAR │ │ ├── KPOINTS │ │ └── POSCAR ├── 8.2 │ ├── releax │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── screen.out │ └── scf │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── screen.out ├── 8.4 │ ├── Co-ISPIN-AFM │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── screen.out │ ├── Co-ISPIN │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── screen.out │ ├── Co │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── result │ │ └── screen.out │ ├── MnBi-ISPIN-AFM │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── screen.out │ ├── MnBi-ISPIN │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── screen.out │ ├── MnBi │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── result │ │ └── screen.out │ ├── MnF2-ISPIN-AFM │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── screen.out │ ├── MnF2-ISPIN │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── screen.out │ ├── MnF2 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── result │ │ └── screen.out │ ├── data.sh │ ├── energy │ ├── result │ ├── run.sh │ └── screen.out └── 8.5 │ ├── INCAR │ ├── KPOINTS │ ├── N-N-SPIN │ ├── INCAR │ ├── KPOINTS │ ├── POSCAR │ └── screen.out │ ├── N-N │ ├── INCAR │ ├── KPOINTS │ ├── POSCAR │ ├── run.sh │ └── screen.out │ ├── O-C-SPIN │ ├── INCAR │ ├── KPOINTS │ ├── POSCAR │ └── screen.out │ ├── O-C │ ├── INCAR │ ├── KPOINTS │ ├── POSCAR │ └── screen.out │ ├── O-O-SPIN │ ├── INCAR │ ├── KPOINTS │ ├── POSCAR │ └── screen.out │ ├── O-O │ ├── INCAR │ ├── KPOINTS │ ├── POSCAR │ └── screen.out │ ├── data.sh │ ├── grep T POSCAR │ ├── result │ └── run.sh ├── 9 ├── Pt │ ├── 0-releax │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── 0-releax2 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── 2-releax-2 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── 2-releax │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── vasp.out │ │ └── vasp.script │ ├── 3-MD-56-contin-gaojingdu │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── screen.out │ ├── 3-MD-56-contin │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── screen.out │ ├── 3-MD-56 │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── screen.out │ ├── 3-releax-MD-NEw │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── energy │ │ ├── energy.dat │ │ ├── vasp.out │ │ └── vasp.script │ └── 3-releax │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ └── vasp.script ├── Si │ ├── Si-NVE │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── energy.dat │ │ ├── movie.xyz │ │ ├── out.txt │ │ ├── vasp.out │ │ └── vasp.script │ └── Si-NVT │ │ ├── INCAR │ │ ├── KPOINTS │ │ ├── POSCAR │ │ ├── energy.dat │ │ ├── movie.xyz │ │ ├── out.txt │ │ ├── screen.out │ │ ├── vasp.out │ │ └── vasp.script └── 找si算法.xlsx ├── README.md └── solution.pdf /2/2.1/cubic/INPUT/INCAR: -------------------------------------------------------------------------------- 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