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hpfamily1988

木虫 (著名写手)

应助: 6 (幼儿园)
金币: 4291.3
散金: 90
红花: 17
帖子: 1297
在线: 829小时
虫号: 1067653
注册: 2010-08-01
专业: 金属材料的合金相、相变及

[交流] 零点能校正结果偏大

对ErH3计算零点能ZPE，把21个非虚频的频率相加，结果为0.5478eV，与文献相比偏大。
那么多频率加起来，偏大是肯定的，到底应该怎么算才对？
INCAR：
ENCUT  = 400
ISTART = 0
ICHARG = 2
ISMEAR = -5
EDIFF  = 1E-5
PREC = Accurate
IBRION = 5
NSW = 1
POTIM = 0.02
NFREE = 2
ISYM = 0
LREAL = .FALSE.
LWAVE  = .FALSE.
LCHARG = .FALSE.

POSCAR：
1.00000000000000
   3.6123367773917363 0.0000000000000000 0.0000000000000000
-1.8061683886958682 3.1283754161735540 0.0000000000000000
   0.0000000000000000 0.0000000000000000 6.5077617783511625
Er H
   2    6
Direct
  0.3333333429999996  0.6666666870000029  0.2500000000000000
  0.6666666269999979  0.3333333129999971  0.7500000000000000
  0.3333333429999996  0.6666666870000029  0.5927986615320967
  0.6666666269999979  0.3333333129999971  0.4072013384679032
  0.6666666269999979  0.3333333129999971  0.0927986615320967
  0.3333333429999996  0.6666666870000029  0.9072013384679033
  0.0000000000000000  0.0000000000000000  0.2500000000000000
  0.0000000000000000  0.0000000000000000  0.7500000000000000

Eigenvectors and eigenvalues of the dynamical matrix
1 f  = 42.043449 THz 264.166782 2PiTHz 1402.418467 cm-1 173.877792 meV
2 f  = 41.993633 THz 263.853775 2PiTHz 1400.756763 cm-1 173.671767 meV
3 f  = 41.892477 THz 263.218199 2PiTHz 1397.382591 cm-1 173.253423 meV
4 f  = 41.830031 THz 262.825837 2PiTHz 1395.299608 cm-1 172.995166 meV
5 f  = 38.182963 THz 239.910629 2PiTHz 1273.646497 cm-1 157.912097 meV
6 f  = 38.068297 THz 239.190166 2PiTHz 1269.821676 cm-1 157.437879 meV
7 f  = 31.717334 THz 199.285886 2PiTHz 1057.976346 cm-1 131.172396 meV
8 f  = 27.375415 THz 172.004806 2PiTHz  913.145530 cm-1 113.215657 meV
9 f  = 27.355920 THz 171.882313 2PiTHz  912.495232 cm-1 113.135030 meV
  10 f  = 26.270651 THz 165.063368 2PiTHz  876.294562 cm-1 108.646718 meV
  11 f  = 25.613764 THz 160.936029 2PiTHz  854.383192 cm-1 105.930053 meV
  12 f  = 25.571973 THz 160.673443 2PiTHz  852.989168 cm-1 105.757216 meV
  13 f  = 22.465238 THz 141.153251 2PiTHz  749.359644 cm-1 92.908788 meV
  14 f  = 22.414728 THz 140.835887 2PiTHz  747.674810 cm-1 92.699895 meV
15 f  = 19.675688 THz 123.625992 2PiTHz  656.310280 cm-1 81.372133 meV
  16 f  = 19.345149 THz 121.549157 2PiTHz  645.284699 cm-1 80.005135 meV
  17 f  = 15.850161 THz 99.589497 2PiTHz  528.704439 cm-1 65.551020 meV
  18 f  = 12.608389 THz 79.220847 2PiTHz  420.570587 cm-1 52.144126 meV
  19 f  = 4.264657 THz 26.795632 2PiTHz  142.253649 cm-1 17.637211 meV
  20 f  = 2.319006 THz 14.570746 2PiTHz 77.353721 cm-1    9.590643 meV
  21 f  = 2.283749 THz 14.349221 2PiTHz 76.177677 cm-1    9.444832 meV
  22 f/i= 0.039585 THz    0.248718 2PiTHz 1.320403 cm-1    0.163709 meV
  23 f/i= 0.063206 THz    0.397138 2PiTHz 2.108341 cm-1    0.261401 meV
  24 f/i= 0.106086 THz    0.666557 2PiTHz 3.538642 cm-1    0.438736 meV

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