钙钛矿实验记录CaZrO3 mp-542112

aliez.

已于 2024-03-11 19:20:45 修改

阅读量466

点赞数 10

文章标签： linux

于 2024-03-11 11:22:37 首次发布

本文链接：https://blog.csdn.net/weixin_44295524/article/details/136618781

版权

钙钛矿实验记录
1.输入文件CaZrO3 的POSCAR
来自：Materials Project - Materials Explorer
导出后改名为POSCAR：
在这里插入图片描述

2.用vaspkit 1—>102—>2—0.04生成INCAR，KPOINT ，直接在一个离子步内收敛（在第一次弛豫的时候，我们往往难以一个离子步收敛，所以我们需要将 CONTCAR 复制成 POSCAR 再次进行弛豫，直到一个离子步内收敛。）

cd(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):
       1.5103553058      -0.0000000000       0.0000000000
       0.0000000000       1.5103553058       0.0000000000
      -0.0000000000      -0.0000000000       1.5103553058
 Reciprocal Lattice Constants:   1.5104   1.5104   1.5104
 Real-Space Lattice Constants:   4.1601   4.1601   4.1601
 Size of K-Mesh:    6    6    6
 +---------------------------------------------------------------+
 -->> (02) Written KPOINTS File.
 -->> (03) Written INCAR file!
 +-------------------------- Summary ----------------------------+
 POTCAR Type: PBE
 Number of Elements: 3
 POTCAR File No.1: [ POTCAR_Ca_sv ], Valence Electron: 10.0
 POTCAR File No.2: [ POTCAR_Zr_sv ], Valence Electron: 12.0
 POTCAR File No.3: [ POTCAR_O ], Valence Electron: 6.0
 Total Atoms: 5
 Total Valence Electrons: 40.0
 +---------------------------------------------------------------+
 -->> (04) Written POTCAR File with the Recommended Potential!
 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
(base) [simple@localhost demo]$ ls
INCAR  KPOINTS  POSCAR  POTCAR
(base) [simple@localhost demo]$ mpirun -np 8 vasp_std
 running on    8 total cores
 distrk:  each k-point on    8 cores,    1 groups
 distr:  one band on    1 cores,    8 groups
 vasp.6.3.2 27Jun22 (build Jan 11 2024 10:37:52) complex                        
  
 POSCAR found type information on POSCAR CaZrO 
 POSCAR found :  3 types and       5 ions
 scaLAPACK will be used
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     For optimal performance we recommend to set                             |
|       NCORE = 2 up to number-of-cores-per-socket                            |
|     NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).      |
|     This setting can greatly improve the performance of VASP for DFT.       |
|     The default, NCORE=1 might be grossly inefficient on modern             |
|     multi-core architectures or massively parallel machines. Do your        |
|     own testing! More info at https://www.vasp.at/wiki/index.php/NCORE      |
|     Unfortunately you need to use the default for GW and RPA                |
|     calculations (for HF NCORE is supported but not extensively tested      |
|     yet).                                                                   |
|                                                                             |
 -----------------------------------------------------------------------------

 LDA part: xc-table for Pade appr. of Perdew
 POSCAR, INCAR and KPOINTS ok, starting setup
 FFT: planning ... GRIDC
 FFT: planning ... GRID_SOFT
 FFT: planning ... GRID
 WAVECAR not read
 WARNING: random wavefunctions but no delay for mixing, default for NELMDL
 entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1     0.346411241617E+03    0.34641E+03   -0.19145E+04   960   0.137E+03
DAV:   2    -0.259442307793E+02   -0.37236E+03   -0.36731E+03  1304   0.399E+02
DAV:   3    -0.474084132637E+02   -0.21464E+02   -0.21449E+02  1440   0.998E+01
DAV:   4    -0.483613031679E+02   -0.95289E+00   -0.95240E+00  1432   0.162E+01
DAV:   5    -0.483801568723E+02   -0.18854E-01   -0.18853E-01  1344   0.226E+00    0.299E+01
DAV:   6    -0.410535067499E+02    0.73267E+01   -0.47953E+01  1328   0.427E+01    0.134E+01
DAV:   7    -0.411043806801E+02   -0.50874E-01   -0.34006E+00  1352   0.101E+01    0.760E+00
DAV:   8    -0.410927765813E+02    0.11604E-01   -0.48779E-01  1376   0.477E+00    0.102E+00
DAV:   9    -0.410780276291E+02    0.14749E-01   -0.23070E-01  1496   0.231E+00    0.498E-01
DAV:  10    -0.410771292477E+02    0.89838E-03   -0.29346E-02  1312   0.109E+00    0.178E-01
DAV:  11    -0.410773967633E+02   -0.26752E-03   -0.24891E-03  1544   0.314E-01    0.983E-02
DAV:  12    -0.410773591135E+02    0.37650E-04   -0.71514E-04  1256   0.138E-01    0.159E-02
DAV:  13    -0.410773601814E+02   -0.10679E-05   -0.34852E-05  1504   0.348E-02    0.786E-03
DAV:  14    -0.410773594047E+02    0.77671E-06   -0.14302E-06  1504   0.843E-03    0.316E-03
DAV:  15    -0.410773591497E+02    0.25499E-06   -0.17988E-06  1528   0.811E-03    0.150E-03
DAV:  16    -0.410773592476E+02   -0.97932E-07   -0.91102E-08  1384   0.229E-03    0.678E-04
DAV:  17    -0.410773592460E+02    0.16539E-08   -0.34048E-08  1072   0.986E-04
   1 F= -.41077359E+02 E0= -.41077359E+02  d E =-.410774E+02
 curvature:   0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
 trial: gam= 0.00000 g(F)=  0.118E-59 g(S)=  0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
 search vector abs. value=  0.100E-09
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
(base) [simple@localhost demo]$

在这里插入图片描述
3.将之前弛豫得到的 INCAR 、CONTCAR 、POTCAR 、CHGCAR 文件复制到一个新的文件夹中。当然，提交作业的脚本一般也要拷贝进去。然后复制 CONTCAR 为 POSCAR 。一定要记得使 INCAR 中的 NSW=0。
指令： cp CONTCAR POSCAR

4.使 INCAR 中的 NSW=0
在这里插入图片描述
5.Vaspkit（用POSCAR和之前vaspkit生成的文件作为输入得到 KPATH . in（KPOINT））
这时做能带计算的文件夹中必须有：INCAR 、POTCAR 、POSCAR 、CHGCAR 和提交作业的脚本。
使用 vaspkit 生成K点路径，具体过程：vaspkit →3 → 302。
然后就会生成文件 KPATH . in 。
在这里插入图片描述