p(1x1)Cu(111)的优化计算

POSCAR的修改

与单点计算不同，优化计算可能涉及到离子步迭代、晶格常数的改变。但Cu(111)晶面的优化计算并不只是在INCAR里添加参数IBRION，优化计算确实允许原子弛豫，但在slab模型中，只允许表面的两层原子允许弛豫，而下面的那些原子则直接固定住

这样做的物理意义在于：在真实的环境下，催化剂体相看做是不变的，只有表面的原子参与催化反应

前面在乙醇分子的振动频率分析里面已经学过了，添加以下选择性动力学标记Slective Dynamics即可

PS：看分数坐标即可知道哪些是表层哪些是体相

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CONTCAR\(1\1\1)
1.0
        2.5701000690         0.0000000000         0.0000000000
       -1.2850500345         2.2257719501         0.0000000000
        0.0000000000         0.0000000000        21.2954006195
   Cu
    4
Selective Dynamics
Direct
     0.000000000         0.000000000         0.000000000 F F F
     0.666670000         0.333330000         0.098540000 F F F
     0.333330000         0.666670000         0.197080000 T T T
     0.000000000         0.000000000         0.295620000 T T T

INCAR的修改

现在是优化计算，就得加上算法了，大师兄用的IBRION = 2，那我就对比一下，用IBRION = 1试一下吧

IBRION = 1

官方wiki说准牛顿迭代法对POTIM比较敏感，那我就调小一点吧

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SYSTEM = Cu-concentional-slab-statistic
ISMEAR = 1
SIGMA = 0.5
ALGO = Normal
ENCUT = 700
EDIFF = 1E-6
LDIPOL = .TRUE.
IDIPOL = 3
NCORE = 20
NSW = 500
NELM = 200
IBRION = 1
POTIM = 0.05

成功收敛，迭代情况

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[ctan@baifq-hpc141 primitive-slab-opt]$ cat OSZICAR
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1     0.380094340720E+03    0.38009E+03   -0.23566E+04  2548   0.269E+03
DAV:   2     0.163549324393E+02   -0.36374E+03   -0.35588E+03  2548   0.438E+02
DAV:   3    -0.154087935417E+02   -0.31764E+02   -0.30239E+02  2816   0.186E+02
DAV:   4    -0.171245615883E+02   -0.17158E+01   -0.16227E+01  2856   0.463E+01
DAV:   5    -0.171794690835E+02   -0.54907E-01   -0.54864E-01  2954   0.690E+00    0.146E+01
DAV:   6    -0.156158003013E+02    0.15637E+01   -0.42034E+01  2712   0.133E+02    0.829E+00
DAV:   7    -0.140078760986E+02    0.16079E+01   -0.79564E+00  2992   0.596E+01    0.790E-01
DAV:   8    -0.140167702165E+02   -0.88941E-02   -0.53048E-01  3968   0.226E+01    0.122E+00
DAV:   9    -0.140083290175E+02    0.84412E-02   -0.45257E-01  3848   0.291E+01    0.104E+00
DAV:  10    -0.139869448329E+02    0.21384E-01   -0.20408E-01  4800   0.187E+01    0.615E-01
DAV:  11    -0.139810722283E+02    0.58726E-02   -0.60166E-02  4016   0.780E+00    0.113E-01
DAV:  12    -0.139806486192E+02    0.42361E-03   -0.10641E-02  3786   0.272E+00    0.980E-02
DAV:  13    -0.139810968626E+02   -0.44824E-03   -0.87951E-03  4868   0.367E+00    0.844E-02
DAV:  14    -0.139803135502E+02    0.78331E-03   -0.42901E-03  4920   0.238E+00    0.308E-02
DAV:  15    -0.139802543403E+02    0.59210E-04   -0.32281E-04  3540   0.324E-01    0.182E-02
DAV:  16    -0.139803209356E+02   -0.66595E-04   -0.83429E-04  4558   0.937E-01    0.301E-02
DAV:  17    -0.139803228923E+02   -0.19567E-05   -0.15361E-04  3074   0.264E-01    0.168E-02
DAV:  18    -0.139803417113E+02   -0.18819E-04   -0.36368E-04  4750   0.744E-01    0.954E-03
DAV:  19    -0.139803412500E+02    0.46126E-06   -0.10659E-04  2728   0.404E-01    0.517E-03
DAV:  20    -0.139803676358E+02   -0.26386E-04   -0.80023E-05  3638   0.357E-01    0.818E-03
DAV:  21    -0.139803787022E+02   -0.11066E-04   -0.13797E-05  3336   0.920E-02    0.101E-02
DAV:  22    -0.139803765945E+02    0.21077E-05   -0.39937E-05  2614   0.265E-01    0.222E-03
DAV:  23    -0.139803888096E+02   -0.12215E-04   -0.60877E-05  2528   0.297E-01    0.725E-03
DAV:  24    -0.139803907613E+02   -0.19517E-05   -0.71066E-06  3156   0.553E-02    0.611E-03
DAV:  25    -0.139803916036E+02   -0.84239E-06   -0.13171E-06  1634   0.198E-02
   1 F= -.13980392E+02 E0= -.13976732E+02  d E =-.139804E+02
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.139807173282E+02   -0.32657E-03    0.14112E+02  2602   0.612E+00    0.467E-03
DAV:   2    -0.139804390721E+02    0.27826E-03   -0.16468E-04  4156   0.597E-01    0.165E-02
DAV:   3    -0.139804261532E+02    0.12919E-04   -0.10604E-04  3756   0.481E-01    0.167E-03
DAV:   4    -0.139804267349E+02   -0.58173E-06   -0.46237E-06  2500   0.225E-02
   2 F= -.13980427E+02 E0= -.13976770E+02  d E =-.351312E-04
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.139804330907E+02   -0.69375E-05    0.16389E+02  2632   0.107E+01    0.452E-02
DAV:   2    -0.139809280760E+02   -0.49499E-03   -0.57833E-03  3892   0.164E+00    0.586E-02
DAV:   3    -0.139808976764E+02    0.30400E-04   -0.10914E-03  4308   0.154E+00    0.348E-02
DAV:   4    -0.139808745784E+02    0.23098E-04   -0.21714E-04  4572   0.607E-01    0.278E-02
DAV:   5    -0.139808671461E+02    0.74323E-05   -0.56092E-05  4164   0.315E-01    0.187E-02
DAV:   6    -0.139808630630E+02    0.40832E-05   -0.44161E-05  4470   0.289E-01    0.698E-03
DAV:   7    -0.139808615417E+02    0.15213E-05   -0.76178E-06  1946   0.121E-01    0.290E-03
DAV:   8    -0.139808615453E+02   -0.35725E-08   -0.25204E-06  1800   0.234E-02
   3 F= -.13980862E+02 E0= -.13977262E+02  d E =-.434810E-03
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.139808810490E+02   -0.19507E-04    0.54240E+01  2632   0.376E+00    0.136E-02
DAV:   2    -0.139809351461E+02   -0.54097E-04   -0.54142E-04  3890   0.509E-01    0.173E-02
DAV:   3    -0.139809327068E+02    0.24393E-05   -0.10930E-04  4292   0.484E-01    0.104E-02
DAV:   4    -0.139809303964E+02    0.23104E-05   -0.18479E-05  2078   0.186E-01    0.828E-03
DAV:   5    -0.139809300877E+02    0.30864E-06   -0.87511E-06  2780   0.122E-01
   4 F= -.13980930E+02 E0= -.13977356E+02  d E =-.685425E-04
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.139808203045E+02    0.11009E-03    0.13819E+02  3808   0.576E+00    0.330E-03
DAV:   2    -0.139808743367E+02   -0.54032E-04    0.77025E+00  2180   0.218E+00    0.818E-03
DAV:   3    -0.139809353212E+02   -0.60985E-04   -0.25088E-05  2014   0.239E-01    0.103E-03
DAV:   4    -0.139809353447E+02   -0.23522E-07   -0.62565E-07  1516   0.240E-02
   5 F= -.13980935E+02 E0= -.13977350E+02  d E =-.525697E-05

能量：

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[ctan@baifq-hpc141 primitive-slab-opt]$ grep '  without' OUTCAR
  energy  without entropy=      -13.96941183  energy(sigma->0) =      -13.97673168
  energy  without entropy=      -13.96945528  energy(sigma->0) =      -13.97676958
  energy  without entropy=      -13.97006413  energy(sigma->0) =      -13.97726241
  energy  without entropy=      -13.97020643  energy(sigma->0) =      -13.97735554
  energy  without entropy=      -13.97017969  energy(sigma->0) =      -13.97735013

计算时间：

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General timing and accounting informations for this job:
========================================================

                 Total CPU time used (sec):       53.453
                           User time (sec):       49.556
                         System time (sec):        3.896
                        Elapsed time (sec):       55.466

                  Maximum memory used (kb):      134456.
                  Average memory used (kb):          N/A

                         Minor page faults:        12550
                         Major page faults:          686
                Voluntary context switches:         1587

IBRION =2

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SYSTEM = Cu-concentional-slab-statistic
ISMEAR = 1
SIGMA = 0.5
ALGO = Normal
ENCUT = 700
EDIFF = 1E-6
LDIPOL = .TRUE.
IDIPOL = 3
NCORE = 20
NSW = 500
NELM = 200
IBRION = 2
POTIM = 0.1

成功收敛，迭代情况：

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       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1     0.380094340720E+03    0.38009E+03   -0.23566E+04  2548   0.269E+03
DAV:   2     0.163549324393E+02   -0.36374E+03   -0.35588E+03  2548   0.438E+02
DAV:   3    -0.154087935417E+02   -0.31764E+02   -0.30239E+02  2816   0.186E+02
DAV:   4    -0.171245615883E+02   -0.17158E+01   -0.16227E+01  2856   0.463E+01
DAV:   5    -0.171794690835E+02   -0.54907E-01   -0.54864E-01  2954   0.690E+00    0.146E+01
DAV:   6    -0.156158003013E+02    0.15637E+01   -0.42034E+01  2712   0.133E+02    0.829E+00
DAV:   7    -0.140078760986E+02    0.16079E+01   -0.79564E+00  2992   0.596E+01    0.790E-01
DAV:   8    -0.140167702165E+02   -0.88941E-02   -0.53048E-01  3968   0.226E+01    0.122E+00
DAV:   9    -0.140083290175E+02    0.84412E-02   -0.45257E-01  3848   0.291E+01    0.104E+00
DAV:  10    -0.139869448329E+02    0.21384E-01   -0.20408E-01  4800   0.187E+01    0.615E-01
DAV:  11    -0.139810722283E+02    0.58726E-02   -0.60166E-02  4016   0.780E+00    0.113E-01
DAV:  12    -0.139806486192E+02    0.42361E-03   -0.10641E-02  3786   0.272E+00    0.980E-02
DAV:  13    -0.139810968626E+02   -0.44824E-03   -0.87951E-03  4868   0.367E+00    0.844E-02
DAV:  14    -0.139803135502E+02    0.78331E-03   -0.42901E-03  4920   0.238E+00    0.308E-02
DAV:  15    -0.139802543403E+02    0.59210E-04   -0.32281E-04  3540   0.324E-01    0.182E-02
DAV:  16    -0.139803209356E+02   -0.66595E-04   -0.83429E-04  4558   0.937E-01    0.301E-02
DAV:  17    -0.139803228923E+02   -0.19567E-05   -0.15361E-04  3074   0.264E-01    0.168E-02
DAV:  18    -0.139803417113E+02   -0.18819E-04   -0.36368E-04  4750   0.744E-01    0.954E-03
DAV:  19    -0.139803412500E+02    0.46126E-06   -0.10659E-04  2728   0.404E-01    0.517E-03
DAV:  20    -0.139803676358E+02   -0.26386E-04   -0.80023E-05  3638   0.357E-01    0.818E-03
DAV:  21    -0.139803787022E+02   -0.11066E-04   -0.13797E-05  3336   0.920E-02    0.101E-02
DAV:  22    -0.139803765945E+02    0.21077E-05   -0.39937E-05  2614   0.265E-01    0.222E-03
DAV:  23    -0.139803888096E+02   -0.12215E-04   -0.60877E-05  2528   0.297E-01    0.725E-03
DAV:  24    -0.139803907613E+02   -0.19517E-05   -0.71066E-06  3156   0.553E-02    0.611E-03
DAV:  25    -0.139803916036E+02   -0.84239E-06   -0.13171E-06  1634   0.198E-02
   1 F= -.13980392E+02 E0= -.13976732E+02  d E =-.139804E+02
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.139807447433E+02   -0.35398E-03    0.14111E+02  2590   0.632E+00    0.528E-03
DAV:   2    -0.139804678790E+02    0.27686E-03   -0.17889E-04  4964   0.563E-01    0.155E-02
DAV:   3    -0.139804572701E+02    0.10609E-04   -0.99595E-05  4260   0.455E-01    0.347E-03
DAV:   4    -0.139804576704E+02   -0.40025E-06   -0.38794E-06  2444   0.252E-02
   2 F= -.13980458E+02 E0= -.13976804E+02  d E =-.660667E-04
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.139806303531E+02   -0.17308E-03    0.10590E+01  2646   0.165E+00    0.137E-02
DAV:   2    -0.139806282211E+02    0.21320E-05   -0.51586E-04  3892   0.441E-01    0.161E-02
DAV:   3    -0.139806267938E+02    0.14273E-05   -0.86921E-05  4092   0.433E-01    0.112E-02
DAV:   4    -0.139806245851E+02    0.22087E-05   -0.18757E-05  2156   0.193E-01    0.871E-03
DAV:   5    -0.139806244737E+02    0.11138E-06   -0.11052E-05  3344   0.135E-01    0.639E-03
DAV:   6    -0.139806241801E+02    0.29361E-06   -0.44497E-06  1850   0.106E-01
   3 F= -.13980624E+02 E0= -.13976988E+02  d E =-.232576E-03
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.139806399034E+02   -0.15430E-04    0.10673E+02  2632   0.655E+00    0.273E-02
DAV:   2    -0.139808756284E+02   -0.23573E-03   -0.22093E-03  3886   0.102E+00    0.353E-02
DAV:   3    -0.139808651090E+02    0.10519E-04   -0.43844E-04  4364   0.978E-01    0.208E-02
DAV:   4    -0.139808558492E+02    0.92598E-05   -0.82890E-05  3866   0.380E-01    0.163E-02
DAV:   5    -0.139808537696E+02    0.20796E-05   -0.22746E-05  3796   0.195E-01    0.113E-02
DAV:   6    -0.139808525623E+02    0.12073E-05   -0.15366E-05  3678   0.171E-01    0.403E-03
DAV:   7    -0.139808519218E+02    0.64052E-06   -0.31561E-06  1528   0.772E-02
   4 F= -.13980852E+02 E0= -.13977253E+02  d E =-.460318E-03
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.139800417341E+02    0.81083E-03    0.23560E+01  2630   0.588E+00    0.573E-02
DAV:   2    -0.139809885034E+02   -0.94677E-03   -0.91190E-03  3890   0.208E+00    0.745E-02
DAV:   3    -0.139809389586E+02    0.49545E-04   -0.17575E-03  4372   0.196E+00    0.428E-02
DAV:   4    -0.139809007116E+02    0.38247E-04   -0.35205E-04  4684   0.779E-01    0.339E-02
DAV:   5    -0.139808904102E+02    0.10301E-04   -0.81050E-05  4124   0.377E-01    0.239E-02
DAV:   6    -0.139808824251E+02    0.79850E-05   -0.67930E-05  4464   0.342E-01    0.861E-03
DAV:   7    -0.139808804209E+02    0.20042E-05   -0.13063E-05  2516   0.156E-01    0.364E-03
DAV:   8    -0.139808803022E+02    0.11871E-06   -0.29028E-06  1874   0.341E-02
   5 F= -.13980880E+02 E0= -.13977356E+02  d E =-.488699E-03
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.139807672910E+02    0.11313E-03    0.15468E+02  2630   0.858E+00    0.205E-02
DAV:   2    -0.139809519135E+02   -0.18462E-03   -0.16290E-03  3860   0.606E-01    0.224E-02
DAV:   3    -0.139809495045E+02    0.24089E-05   -0.16101E-04  3760   0.572E-01    0.195E-02
DAV:   4    -0.139809446950E+02    0.48095E-05   -0.34715E-05  3338   0.266E-01    0.149E-02
DAV:   5    -0.139809410051E+02    0.36899E-05   -0.17275E-05  3888   0.130E-01    0.678E-03
DAV:   6    -0.139809401472E+02    0.85792E-06   -0.69054E-06  2716   0.164E-01
   6 F= -.13980940E+02 E0= -.13977383E+02  d E =-.548544E-03
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.139808959432E+02    0.45062E-04    0.81868E+01  2640   0.491E+00    0.921E-03
DAV:   2    -0.139810234583E+02   -0.12752E-03   -0.40347E-04  3868   0.335E-01    0.124E-02
DAV:   3    -0.139810222522E+02    0.12061E-05   -0.37434E-05  3890   0.257E-01    0.934E-03
DAV:   4    -0.139810216716E+02    0.58055E-06   -0.56497E-06  1910   0.105E-01
   7 F= -.13981022E+02 E0= -.13977454E+02  d E =-.815244E-04
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.139809168510E+02    0.10540E-03    0.16544E+02  2640   0.100E+01    0.295E-02
DAV:   2    -0.139812498696E+02   -0.33302E-03   -0.35344E-03  3874   0.942E-01    0.353E-02
DAV:   3    -0.139812400259E+02    0.98437E-05   -0.31428E-04  3728   0.768E-01    0.285E-02
DAV:   4    -0.139812339348E+02    0.60911E-05   -0.66313E-05  3954   0.364E-01    0.240E-02
DAV:   5    -0.139812229797E+02    0.10955E-04   -0.53085E-05  4306   0.249E-01    0.134E-02
DAV:   6    -0.139812204144E+02    0.25653E-05   -0.20199E-05  3228   0.260E-01    0.363E-03
DAV:   7    -0.139812202373E+02    0.17704E-06   -0.19687E-06  1482   0.408E-02
   8 F= -.13981220E+02 E0= -.13977623E+02  d E =-.280090E-03
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.139799374972E+02    0.12829E-02    0.13429E+02  2638   0.119E+01    0.609E-02
DAV:   2    -0.139815536956E+02   -0.16162E-02   -0.15321E-02  3874   0.237E+00    0.834E-02
DAV:   3    -0.139814840776E+02    0.69618E-04   -0.19373E-03  4340   0.194E+00    0.553E-02
DAV:   4    -0.139814504163E+02    0.33661E-04   -0.33985E-04  4524   0.775E-01    0.477E-02
DAV:   5    -0.139814168287E+02    0.33588E-04   -0.15051E-04  4446   0.480E-01    0.325E-02
DAV:   6    -0.139813975448E+02    0.19284E-04   -0.12765E-04  4566   0.480E-01    0.853E-03
DAV:   7    -0.139813962132E+02    0.13316E-05   -0.15668E-05  3464   0.152E-01    0.507E-03
DAV:   8    -0.139813960169E+02    0.19635E-06   -0.22934E-06  1728   0.311E-02
   9 F= -.13981396E+02 E0= -.13977735E+02  d E =-.455870E-03
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.139815084243E+02   -0.11221E-03    0.83969E+01  2670   0.421E+00    0.434E-03
DAV:   2    -0.139813984003E+02    0.11002E-03   -0.73291E-05  3840   0.104E-01    0.437E-03
DAV:   3    -0.139813981891E+02    0.21124E-06   -0.11427E-06  1510   0.490E-02
  10 F= -.13981398E+02 E0= -.13977729E+02  d E =-.217219E-05
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.139815087603E+02   -0.11036E-03    0.15888E+02  2670   0.681E+00    0.323E-03
DAV:   2    -0.139813984696E+02    0.11029E-03   -0.26471E-05  2428   0.210E-01    0.588E-03
DAV:   3    -0.139813976417E+02    0.82788E-06   -0.27049E-05  3780   0.204E-01    0.141E-03
DAV:   4    -0.139813978006E+02   -0.15885E-06   -0.17146E-06  1590   0.262E-02
  11 F= -.13981398E+02 E0= -.13977732E+02  d E =-.178370E-05

计算时间：

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General timing and accounting informations for this job:
========================================================

                 Total CPU time used (sec):       93.113
                           User time (sec):       87.076
                         System time (sec):        6.036
                        Elapsed time (sec):       94.073

                  Maximum memory used (kb):      126136.
                  Average memory used (kb):          N/A

                         Minor page faults:        11497
                         Major page faults:          687
                Voluntary context switches:         1456

能量信息：

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[ctan@baifq-hpc141 primitive-slab-opt-2]$ grep '  without' OUTCAR
  energy  without entropy=      -13.96941183  energy(sigma->0) =      -13.97673168
  energy  without entropy=      -13.96949582  energy(sigma->0) =      -13.97680372
  energy  without entropy=      -13.96971572  energy(sigma->0) =      -13.97698803
  energy  without entropy=      -13.97005607  energy(sigma->0) =      -13.97725330
  energy  without entropy=      -13.97030617  energy(sigma->0) =      -13.97735559
  energy  without entropy=      -13.97026927  energy(sigma->0) =      -13.97738319
  energy  without entropy=      -13.97031853  energy(sigma->0) =      -13.97745396
  energy  without entropy=      -13.97042910  energy(sigma->0) =      -13.97762319
  energy  without entropy=      -13.97041285  energy(sigma->0) =      -13.97773496
  energy  without entropy=      -13.97039032  energy(sigma->0) =      -13.97772890
  energy  without entropy=      -13.97040171  energy(sigma->0) =      -13.97773244

对比一下发现，正如wiki所说，IBRION = 1适合初始结构较好的情况，IBRION - 2的适用性更广，更可靠，尽管IBRION = 2 的POTIM更大，但所用时间更长。二者最终的能量相差不大

从零开始的科研之旅 > VASP
#化学 #科研
p(1x1)Cu(111)的优化计算
https://hydrogen1222.xyz/2025/04/27/科研/VASP/Starry Sky/Cu(111)晶面的优化计算/
作者
Storm Talia
发布于
2025年4月27日
许可协议