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
bash
(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 ([email protected]) |
| 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]$