vaspkit命令

[simple@localhost ~]$ cd vaspkit.1.5.0/
[simple@localhost vaspkit.1.5.0]$ ls
acknowledgement  docs                              license
bin              examples                          matplotlib
changelog        how_to_cite                       setup.sh
citations        how_to_install                    utilities
contributors     how_to_set_auto_plot              vaspkit_logo.pdf
crystals         how_to_set_environment_variables
[simple@localhost vaspkit.1.5.0]$ how_to_install
bash: how_to_install: 未找到命令...
[simple@localhost vaspkit.1.5.0]$ cat how_to_install
(1) cd vaspkit/
(2) bash setup.sh
(3) modify ~/.vaspkit file based on your machine environment 
(4) source ~/.bashrc

More details about the installation of VASPKIT can be found on its official website (https://vaspkit.com/installation.html).
[simple@localhost vaspkit.1.5.0]$ bash setup.sh
+------------------------------------------------------------------------+
| The ~/.vaspkit file already exists and has not been overwritten.       |
| The PATH variable for vaspkit code has been updated.                   |
| The VASPKIT_UTILITIES_PATH variable has been updated.                  |
| The old environment variables have been backed up to ~/.bashrc.bk file |
+------------------------------------------------------------------------+
 The last step left to complete installation. 
 Please run source ~/.bashrc 
[simple@localhost vaspkit.1.5.0]$ grep vaspkit ~/.bashrc
export PATH=/home/simple/vaspkit.1.5.0/bin:${PATH}
[simple@localhost vaspkit.1.5.0]$ source ~/.bashrc
[simple@localhost vaspkit.1.5.0]$ cd ~/test/
[simple@localhost test]$ ls
[simple@localhost test]$ 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                                                         
 ------------>>
0
 o---------------------------------------------------------------o
 |                       * ACKNOWLEDGMENTS *                     |
 | Other Contributors (in no particular order): Peng-Fei LIU,    |
 | Xue-Fei LIU, Dao-Xiong WU, Zhao-Fu ZHANG, Tian WANG, Qiang LI,|
 | Ya-Chao LIU, Jiang-Shan ZHAO, Qi-Jing ZHENG, Yue QIU and You! |
 | Advisors: Wen-Tong GENG, Yoshiyuki KAWAZOE                    |
 :) Any Suggestions for Improvement are Welcome and Appreciated (:
 |---------------------------------------------------------------|
 |                          * CITATIONS *                        |
 | When using VASPKIT in your research PLEASE cite the paper:    |
 | [1] V. WANG, N. XU, J.-C. LIU, G. TANG, W.-T. GENG, VASPKIT: A|
 | User-Friendly Interface Facilitating High-Throughput Computing|
 | and Analysis Using VASP Code, Computer Physics Communications |
 | 267, 108033, (2021), DOI: 10.1016/j.cpc.2021.108033           |
 o---------------------------------------------------------------o
[simple@localhost test]$ cd ~/lab/yanshi/potpaw_PBE.54
[simple@localhost potpaw_PBE.54]$ ls
Ac        Au_GW     B_s       Cl_h       Dy        F_s       H1.66     H_GW      K_sv_GW   Mn_pv     Ne_s_GW   O_s       Po              Re_sv_GW  Sc_sv_GW  Ta_sv_GW  Tl_sv_GW  Y_sv_GW
Ag        Au_sv_GW  C         Cm         Dy_3      Ga        H1.75     H_h       La        Mn_sv     N_GW      O_s_GW    Po_d            Rh        Se        Tb        Tm        Zn
Ag_GW     B         Ca_pv     Co         Er        Ga_d      H.25      H_h_GW    La_GW     Mn_sv_GW  N_GW_new  Os_pv     Po_d_GW         Rh_GW     Se_GW     Tb_3      Tm_3      Zn_GW
Ag_pv     Ba_sv     Ca_sv     Co_GW      Er_2      Ga_d_GW   H.33      Ho        La_s      Mo        N_h       Os_sv_GW  Po_sv_GW        Rh_pv     Se_sv_GW  Tc        U         Zn_sv_GW
Ag_sv_GW  Ba_sv_GW  Ca_sv_GW  Co_pv      Er_3      Ga_GW     H.42      Ho_3      Li        Mo_pv     N_h_GW    P         Pr              Rh_sv_GW  S_GW      Tc_pv     U_s       Zr_sv
Al        Be        Cd        Co_sv      Eu        Ga_h      H.5       H_s       Li_AE_GW  Mo_sv     Ni        Pa        Pr_3            Rn        S_h       Tc_sv     V         Zr_sv_GW
Al_GW     Be_GW     Cd_GW     Co_sv_GW   Eu_2      Ga_sv_GW  H.58      I         Li_GW     Mo_sv_GW  Ni_GW     Pa_s      Pt              Rn_d_GW   Si        Tc_sv_GW  V_pv
Al_sv_GW  Be_sv     Cd_sv_GW  Cr         Eu_3      Gd        H.66      I_GW      Li_sv     N         Ni_pv     Pb        Pt_GW           Rn_sv_GW  Si_GW     Te        V_sv
Am        Be_sv_GW  Ce        Cr_pv      F         Gd_3      H.75      In        Li_sv_GW  Na        Ni_sv_GW  Pb_d      Pt_pv           Ru        Si_sv_GW  Te_GW     V_sv_GW
Ar        B_GW      Ce_3      Cr_sv      Fe        Ge        H_AE      In_d      Lu        Na_pv     Np        Pb_d_GW   Pt_sv_GW        Ru_pv     Sm        Te_sv_GW  W
Ar_GW     B_h       Ce_GW     Cr_sv_GW   Fe_GW     Ge_d      He        In_d_GW   Lu_3      Na_sv     Np_s      Pb_sv_GW  Pu              Ru_sv     Sm_3      Th        W_sv
As        Bi        Ce_h      C_s        Fe_pv     Ge_d_GW   He_AE     In_sv_GW  Mg        Na_sv_GW  N_s       Pd        Pu_s            Ru_sv_GW  Sn        Th_s      W_sv_GW
As_d      Bi_d      Cf        Cs_sv      Fe_sv     Ge_GW     He_GW     Ir        Mg_GW     Nb_pv     N_s_GW    Pd_GW     Ra_sv           S         Sn_d      Ti        Xe
As_GW     Bi_d_GW   C_GW      Cs_sv_GW   Fe_sv_GW  Ge_h      Hf        Ir_sv_GW  Mg_pv     Nb_sv     O         Pd_pv     Rb_pv           Sb        Sn_d_GW   Ti_pv     Xe_GW
As_sv_GW  Bi_GW     C_GW_new  Cu         F_GW      Ge_sv_GW  Hf_pv     I_sv_GW   Mg_pv_GW  Nb_sv_GW  O_GW      Pd_sv_GW  Rb_sv           Sb_d_GW   Sn_sv_GW  Ti_sv     Xe_sv_GW
At        Bi_sv_GW  C_h       Cu_GW      F_GW_new  H         Hf_sv     K_pv      Mg_sv     Nd        O_GW_new  P_GW      Rb_sv_GW        Sb_GW     Sr_sv     Ti_sv_GW  Yb
At_d_GW   Br        C_h_GW    Cu_pv      F_h       H1.25     Hf_sv_GW  Kr        Mg_sv_GW  Nd_3      O_h       P_h       Re              Sb_sv_GW  Sr_sv_GW  Tl        Yb_2
At_sv_GW  Br_GW     Cl        Cu_sv_GW   F_h_GW    H1.33     Hg        Kr_GW     Mn        Ne        O_h_GW    Pm        README.UPDATES  Sc        Ta        Tl_d      Yb_3
Au        Br_sv_GW  Cl_GW     data_base  Fr_sv     H1.5      Hg_sv_GW  K_sv      Mn_GW     Ne_GW     Os        Pm_3      Re_pv           Sc_sv     Ta_pv     Tl_d_GW   Y_sv
[simple@localhost potpaw_PBE.54]$ pwd
/home/simple/lab/yanshi/potpaw_PBE.54
[simple@localhost potpaw_PBE.54]$ vi ~/.vaspkit