K-PATH

Northword2020年11月27日
  • VASP
大约 2 分钟

然后打开 vaspkit,依次进入 3303

[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 POACARPOTCAR

[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