Cu单胞的bulk计算

bulk计算，直译为“体相计算”，指的是模拟理想的三维无限大晶体（无表面、界面或缺陷，不模拟则体系太大算不动），利用 周期性边界条件 描述材料的体相性质，主要用于研究材料的本征物理化学性质（如晶格结构、电子能带、热力学稳定性等）

准备POSCAR

打开materials studio-File-Import-Structures-Metals-pure metals-Cu.xsd，然后export为cif文件

用vesta打开Cu.cif文件，再export data，导出保存为POSCAR文件

准备KPOINTS

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KPOINTS for Cu-concentional-cell-bulk-calc
0
Gamma
13 13 13
0 0 0

准备INCAR

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SYSTEM = Cu-conventional-cell-bulk-calculation
ISMEAR = 0
SIGMA = 0.1
ENCUT = 700
ISIF = 3
NSW = 200
NELM = 200
IBRION = 2
POTIM = 0.1
EDIFFG = -0.01
ALGO = Normal
EDIFF = 1E-6

提交任务

第一次使用超算平台，还算顺利，稍微折腾了一下终于能成功提交任务了

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[ctan@baifq-hpc141 Cu-statistic]$ sbatch vasp  #vasp is the script
[ctan@baifq-hpc141 Cu-statistic]$ grep accuracy OUTCAR
 reached required accuracy - stopping structural energy minimisation #calculation finished normally

优化后的结构CONTCAR如下

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Cu
   1.00000000000000
     3.6346781666386048    0.0000000000000000    0.0000000000000000
     0.0000000000000000    3.6346781666386048    0.0000000000000000
    -0.0000000000000000    0.0000000000000000    3.6346781666386048
  Cu/0e71e558f37
               4
Direct
  0.0000000000000000  0.0000000000000000 -0.0000000000000000
 -0.0000000000000000  0.5000000000000000  0.5000000000000000
  0.5000000000000000  0.0000000000000000  0.5000000000000000
  0.5000000000000000  0.5000000000000000  0.0000000000000000

  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00

其他信息：

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[ctan@baifq-hpc141 bulk-calc]$ cat OSZICAR
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1     0.103476848532E+03    0.10348E+03   -0.27847E+04  6720   0.246E+03
DAV:   2    -0.180387697818E+02   -0.12152E+03   -0.12091E+03  7280   0.155E+02
DAV:   3    -0.185227503579E+02   -0.48398E+00   -0.48396E+00 10160   0.132E+01
DAV:   4    -0.185240376489E+02   -0.12873E-02   -0.12873E-02  8200   0.464E-01
DAV:   5    -0.185240414620E+02   -0.38131E-05   -0.38134E-05 10480   0.143E-02    0.154E+01
DAV:   6    -0.164394189736E+02    0.20846E+01   -0.72731E+01  6800   0.881E+01    0.783E+00
DAV:   7    -0.149577606472E+02    0.14817E+01   -0.11165E+01  6720   0.344E+01    0.111E+00
DAV:   8    -0.149148685722E+02    0.42892E-01   -0.18431E-02  7280   0.139E+00    0.620E-01
DAV:   9    -0.149081819010E+02    0.66867E-02   -0.51836E-02  8440   0.220E+00    0.636E-02
DAV:  10    -0.149081753161E+02    0.65849E-05   -0.22202E-04  9000   0.149E-01    0.115E-02
DAV:  11    -0.149081715196E+02    0.37964E-05   -0.16862E-06  8520   0.968E-03    0.844E-04
DAV:  12    -0.149081716052E+02   -0.85577E-07   -0.88627E-08  4640   0.248E-03
   1 F= -.14908172E+02 E0= -.14905377E+02  d E =-.149082E+02
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.149363274123E+02   -0.28156E-01   -0.51946E-01  6720   0.830E+00    0.131E+00
DAV:   2    -0.149199449776E+02    0.16382E-01   -0.41291E-01  6720   0.646E+00    0.538E-01
DAV:   3    -0.149119014518E+02    0.80435E-02   -0.68998E-02  6720   0.271E+00    0.192E-01
DAV:   4    -0.149112107699E+02    0.69068E-03   -0.11896E-03  9800   0.216E-01    0.117E-02
DAV:   5    -0.149112123403E+02   -0.15704E-05   -0.80430E-06  7320   0.267E-02    0.594E-03
DAV:   6    -0.149112142891E+02   -0.19488E-05   -0.13229E-06  4760   0.997E-03    0.128E-04
DAV:   7    -0.149112142406E+02    0.48522E-07   -0.22610E-08  3560   0.101E-03
   2 F= -.14911214E+02 E0= -.14908447E+02  d E =-.304264E-02
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.150389301673E+02   -0.12772E+00   -0.26022E+00  6720   0.187E+01    0.290E+00
DAV:   2    -0.149566578541E+02    0.82272E-01   -0.20265E+00  6720   0.143E+01    0.119E+00
DAV:   3    -0.149175257623E+02    0.39132E-01   -0.34317E-01  6720   0.604E+00    0.437E-01
DAV:   4    -0.149140056079E+02    0.35202E-02   -0.72028E-03 10080   0.565E-01    0.378E-02
DAV:   5    -0.149139977907E+02    0.78172E-05   -0.11528E-04  7840   0.108E-01    0.134E-02
DAV:   6    -0.149140005388E+02   -0.27480E-05   -0.66656E-06  7680   0.220E-02    0.371E-04
DAV:   7    -0.149140005655E+02   -0.26792E-07   -0.64306E-08  3960   0.196E-03
   3 F= -.14914001E+02 E0= -.14911298E+02  d E =-.582896E-02
[ctan@baifq-hpc141 bulk-calc]$ grep accuracy OUTCAR
 reached required accuracy - stopping structural energy minimisation
[ctan@baifq-hpc141 bulk-calc]$ grep '  without' OUTCAR
  energy  without entropy=      -14.90258332  energy(sigma->0) =      -14.90537746
  energy  without entropy=      -14.90568039  energy(sigma->0) =      -14.90844732
  energy  without entropy=      -14.90859467  energy(sigma->0) =      -14.91129762
从零开始的科研之旅 > VASP
#化学 #科研
Cu单胞的bulk计算
https://hydrogen1222.xyz/2025/04/23/科研/VASP/Starry Sky/Cu单胞的bulk计算/
作者
Storm Talia
发布于
2025年4月23日
许可协议