K-PATH
大约 2 分钟
然后打开 vaspkit，依次进入 3，303。
[zjb@op NaCl]$ cp NaCl.vasp POSCAR
[zjb@op NaCl]$ vaspkit
\\\///
/ _ _ \ Hey, you must know what you are doing.
(| (.)(.) |) Otherwise you might get wrong results!
+-----.OOOo--()--oOOO.------------------------------------------+
| VASPKIT Version: 1.12 (01 Mar. 2020) |
| Core Developer: Vei WANG (wangvei@icloud.com) |
| Main Contributors: Nan XU, Jin-Cheng LIU & Gang TANG |
| Please send Bugs and Suggestions to vaspkit@gmail.com |
+-----.oooO-----------------------------------------------------+
( ) Oooo.
\ ( ( )
\_) ) /
(_/
===================== Structural Options ========================
1) VASP Input Files Generator 2) Elastic-Properties
3) K-Path Generator 4) Structure Editor
5) Catalysis-ElectroChem Kit 6) Symmetry Search
===================== Electronic Options ========================
11) Density-of-States 21) DFT Band-Structure
23) 3D Band-Structure 25) Hybrid-DFT Band-Structure
26) Fermi-Surface 28) Band-Structure Unfolding
=========== Charge & Potential & Wavefunction Options ===========
31) Charge & Spin Density 42) Potential-Related
51) Wave-Function Analysis
====================== Misc Utilities ===========================
71) Optical-Properties 72) Molecular-Dynamics Kit
73) VASP2other Interface 74) USER interface
91) Semiconductor Calculator 92) 2D-Materials Kit
0) Quit
------------>>
3
===================== K-Path Options ============================
301) 1D Nano Structure
302) 2D Nano Structure (Experimental)
303) 3D bulk structure (Experimental)
304) Phonopy K-Path for 2D Nano Structure (Experimental)
0) Quit
9) Back
------------>>
303
+-------------------------- Warm Tips --------------------------+
The suggested K-Path is only for standardized primtive cell.
It is for reference only and you can manually modify K-Path.
+---------------------------------------------------------------+
+-------------------------- Warm Tips --------------------------+
See An Example in vaspkit/examples/seek_kpath/GaAs_bulk.
The suggested K-Path is only for standardized primtive cell.
This Feature is Experimental & Check Your System using SeeK-Path.
For More details See [www.materialscloud.org/work/tools/seekpath].
+---------------------------------------------------------------+
-->> (01) Reading Structural Parameters from POSCAR File...
+-------------------------- Summary ----------------------------+
Prototype: AB
Total Atoms in Input Cell: 8
Lattice Constants in Input Cell: 5.620 5.620 5.620
Lattice Angles in Input Cell: 90.000 90.000 90.000
Total Atoms in Primitive Cell: 2
Lattice Constants in Primitive Cell: 3.974 3.974 3.974
Lattice Angles in Primitive Cell: 60.000 60.000 60.000
Crystal System: Cubic
Crystal Class: m-3m
Bravais Lattice: cF
Extended Bravais Lattice: cF2
Space Group: 225
Point Group: 32 [ Oh ]
International: Fm-3m
Symmetry Operations: 192
Suggested K-Path: (shown in the next line)
[ Gamma-X-U|K-Gamma-L-W-X ]
+---------------------------------------------------------------+
-->> (02) Written PRIMCELL.vasp file.
-->> (03) Written HIGH_SYMMETRY_POINTS File for Reference.
-->> (04) Written POTCAR File with the Recommended Potential!
-->> (05) Written KPATH.in File for Band-Structure Calculation.
+----------------------------WARNING----------------------------+
| Do NOT forget to copy PRIMCELL.vasp to POSCAR unless you know |
| what you are doing. Otherwise you might get wrong results! |
+---------------------------------------------------------------+
+---------------------------------------------------------------+
| * ACKNOWLEDGMENTS * |
| Other Contributors: Xue-Fei LIU, Peng-Fei LIU, Dao-Xiong WU, |
| Zhao-Fu ZHANG, Tian WANG, Ya-Chao LIU, Qiang LI, iGo and You! |
+---------------------------------------------------------------+
| * CITATIONS * |
| We Would Appreciate if You Cite in Your Research with VASPKIT.|
| [1] V. Wang, N. Xu, J.C. LIU, G. Tang, et al, VASPKIT: A Pre- |
| and Post-Processing Program for VASP Code, arXiv:1908.08269. |
+---------------------------------------------------------------+
[zjb@op NaCl]$
之后这个目录会有如下文件：
[zjb@op NaCl]$ ll
total 400
-rw-r--r-- 1 zjb energy 957 Oct 31 21:02 HIGH_SYMMETRY_POINTS
-rw-r--r-- 1 zjb energy 860 Oct 31 21:03 KPATH.in
-rw-r--r-- 1 zjb energy 4008 Oct 30 16:14 NaCl_import.cif
-rw-r--r-- 1 zjb energy 706 Oct 30 16:19 NaCl.vasp
-rw-r--r-- 1 zjb energy 706 Oct 31 21:02 POSCAR
-rw-r--r-- 1 zjb energy 404221 Oct 31 21:03 POTCAR
-rw-r--r-- 1 zjb energy 382 Oct 31 21:02 PRIMCELL.vasp
这样就生成了 POACAR 和 POTCAR。
[zjb@op NaCl]$ cat POSCAR
NaCl_import
1.0
5.6199998856 0.0000000000 0.0000000000
0.0000000000 5.6199998856 0.0000000000
0.0000000000 0.0000000000 5.6199998856
Na Cl
4 4
Direct
0.000000000 0.000000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.000000000 0.500000000
0.500000000 0.500000000 0.000000000
0.500000000 0.500000000 0.500000000
0.500000000 0.000000000 0.000000000
0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.500000000