求助：cp2k输出文件的问题

xuanzi · 发表于 Post on 2020-12-22 16:29:02

  Overlap energy of the core charge distribution:             0.00000000000000
  Self energy of the core charge distribution:                -1.41047395886939
  Core Hamiltonian energy:                                     0.44049366736317
  Hartree energy:                                              0.78068007130625
  Exchange-correlation energy:                               0.00000000000000
  Hartree-Fock Exchange energy:                               -0.30705395501462

  GAPW| Exc from hard and soft atomic rho1:                   0.00000000000000
  GAPW| local Eh = 1 center integrals:                         0.00000000000000

  Total energy:                                              -0.49635417521459

想问下这些能量，跟total energy有什么关系，相加起来不等于total energy啊？
我是新手，谢谢

RAL · 发表于 Post on 2020-12-22 17:01:08

加起来不等于吗...

xuanzi · 发表于 Post on 2020-12-22 17:17:18

RAL 发表于 2020-12-22 17:01
加起来不等于吗...

算了好几遍了，不相等啊

RAL · 发表于 Post on 2020-12-22 17:28:04

-1.41047395886939 + 0.44049366736317 + 0.78068007130625 + (-0.30705395501462) = -0.49635417521459

分毫不差

xuanzi · 发表于 Post on 2020-12-22 18:50:49

RAL 发表于 2020-12-22 17:28
-1.41047395886939 + 0.44049366736317 + 0.78068007130625 + (-0.30705395501462) = -0.49635417521459

...

...我傻了、、打扰了

		自动登录 Automatic login	找回密码 Forget password
密码 Password			注册 Register

[综合讨论] 求助：cp2k输出文件的问题

浏览过的版块