vaspkit用POSCAR生成INCAR、KPOINTS文件

网站链接：https://next-gen.materialsproject.org/materials

1.下载POSCAR文件

2.用vaspkit生成INCAR、KPOINTS文件

(base) [simple@localhost ~]$ cd test/demo/
(base) [simple@localhost demo]$ ls
POSCAR
(base) [simple@localhost demo]$ vaspkit
            \\\///         
           / _  _ \         Hey, you must know what you are doing.
         (| (o)(o) |)       Otherwise you might get wrong results.
 o-----.OOOo--()--oOOO.------------------------------------------o
 |         VASPKIT Standard Edition 1.5.0 (01 Jan. 2024)         |
 |         Lead Developer: Vei WANG (wangvei@icloud.com)         |
 |      Main Contributors: Gang TANG, Nan XU & Jin-Cheng LIU     |
 |  Online Tutorials Available on Website: https://vaspkit.com   |
 o-----.oooO-----------------------------------------------------o
        (   )   Oooo.                          VASPKIT Made Simple
         \ (    (   )     
          \_)    ) /      
                (_/       
 ===================== Structural Utilities ======================
 01) VASP Input-Files Generator    02) Mechanical Properties      
 03) K-Path for Band-Structure     04) Structure Editor           
 05) Catalysis-ElectroChem Kit     06) Symmetry Analysis          
 07) Materials Databases           08) Advanced Structure Models  
 ===================== Electronic Utilities ======================
 11) Density-of-States             21) Band-Structure             
 23) 3D Band-Structure             25) Hybrid-DFT Band-Structure  
 26) Fermi-Surface                 28) Band-Structure Unfolding   
 31) Charge-Density Analysis       42) Potential Analysis         
 44) Piezoelectric Properties      51) Wave-Function Analysis     
 62) Magnetic Analysis             65) Spin-Texture               
 68) Transport Properties                                         
 ======================== Misc Utilities =========================
 71) Optical Properties            72) Molecular-Dynamics Kit     
 74) User Interface                78) VASP2other Interface       
 84) ABACUS Interface              91) Semiconductor Kit          
 92) 2D-Material Kit               95) Phonon Analysis            
 0)  Quit                                                         
 ------------>>
1
 ==================== VASP Input Files Options ===================
 101) Customize INCAR File                                        
 102) Generate KPOINTS File for SCF Calculation                   
 103) Generate POTCAR File with Default Setting                   
 104) Generate POTCAR File with User Specified Potential          
 105) Generate POSCAR File from cif (no fractional occupations)   
 106) Generate POSCAR File from Material Studio xsd (retain fixes)
 107) Reformat POSCAR File in Specified Order of Elements         
 108) Successive Procedure to Generate VASP Files and Check       
 109) Submit Job Queue                                            
                                                                  
 0)   Quit                                                        
 9)   Back                                                        
 ------------>>
102
 ======================== K-Mesh Scheme ==========================
 1) Monkhorst-Pack Scheme                                         
 2) Gamma Scheme                                                  
 3) Irreducible K-Points with Gamma Scheme                        
                                                                  
 0)   Quit                                                        
 9)   Back                                                        
 ------------->>
2
 -->> (01) Reading Structure from POSCAR File.
 +---------------------------- Tip ------------------------------+
   * Accuracy Levels: Gamma-Only: 0;              
                      Low: 0.06~0.04;             
                      Medium: 0.04~0.03;          
                      Fine: 0.02-0.01.            
   * 0.03-0.04 is Generally Precise Enough!       
 +---------------------------------------------------------------+
 Input the K-spacing value (in unit of 2*pi/Angstrom): 
 ------------>>
0.04
 +-------------------------- Summary ----------------------------+
 Reciprocal Lattice Vectors (in Units of 1/Angstrom):
       0.9061276691      -0.0000000000       0.0000000000
       0.0000000000       0.9061276691       0.0000000000
      -0.0000000000      -0.0000000000       0.9061276691
 Reciprocal Lattice Constants:   0.9061   0.9061   0.9061
 Real-Space Lattice Constants:   6.9341   6.9341   6.9341
 Size of K-Mesh:    4    4    4
 +---------------------------------------------------------------+
 -->> (02) Written KPOINTS File.
 -->> (03) Written INCAR file!
 +-------------------------- Summary ----------------------------+
 POTCAR Type: PBE
 Number of Elements: 3
 Error: Failed to read ~/home/simple/lab/yanshi/potpaw_PBE.54/Ce/POTCAR
 Please check the setting of PBE_PATH variable in ~/.vaspkit file.
 +---------------------------------------------------------------+
(base) [simple@localhost demo]$ 

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92