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标题: CP2K开metadynamics后的总势能是否包括偏置势 [打印本页]

作者
Author: chands 时间: 2023-2-28 19:46
标题: CP2K开metadynamics后的总势能是否包括偏置势
本帖最后由 chands 于 2023-2-28 19:52 编辑

各位，问题如题。我用CP2K跑MD开metadynamics，算体系里的原子的速度时，应该是将metadynamics的偏置势加到体系的势能里算梯度的，但是我不清楚CP2K显示的体系的势能值是否包括偏置势。CP2K算MD或单点能的能量输出如下（举例）：

  Electronic density on regular grids:    -167.9999999992       0.0000000008
  Core density on regular grids:             167.9999999949    -0.0000000051
  Total charge density on r-space grids:    -0.0000000044
  Total charge density g-space grids:       -0.0000000044

  Overlap energy of the core charge distribution:             0.00000056570719
  Self energy of the core charge distribution:             -971.11100968446510
  Core Hamiltonian energy:                                  279.91089047462981
  Hartree energy:                                           405.48420389358557
  Exchange-correlation energy:                               -89.48539734114620
  Dispersion energy:                                        -0.05673586895784

  Total energy:                                           -375.25804796064659

  outer SCF iter = 2 RMS gradient = 0.53E-05 energy =    -375.2580479606
  outer SCF loop converged in 2 iterations or 35 steps

ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):          -375.258048022772755       #此处是势能

作者
Author: chands 时间: 2023-3-1 15:09
本帖最后由 chands 于 2023-3-1 15:10 编辑

初步验算，不开metadynamics算MD，每一步得到的势能（单点能）和同一体系同一级别单独算的单点能一致，如果开了metadynamics，MD得到的势能和同一体系同一级别单独算的单点能不一致。

例子如下：
(1a) MD不开metadynamics
-----------------------------------
  Electronic density on regular grids:    -167.9999999992       0.0000000008
  Core density on regular grids:             167.9999999949    -0.0000000051
  Total charge density on r-space grids:    -0.0000000043
  Total charge density g-space grids:       -0.0000000043
  Overlap energy of the core charge distribution:             0.00000060511064
  Self energy of the core charge distribution:             -971.11100968446510
  Core Hamiltonian energy:                                  279.90928577506816
  Hartree energy:                                           405.41612395825427
  Exchange-correlation energy:                               -89.48160301875484
  Dispersion energy:                                        -0.05768736004553

  Total energy:                                           -375.32488972483247
  outer SCF iter = 1 RMS gradient = 0.40E-05 energy =    -375.3248897248
  outer SCF loop converged in 1 iterations or 6 steps
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):          -375.324889737813521
--------------------------------------------------

(1b) 同一体系同一级别单独算单点能
--------------------------------------------------
  Electronic density on regular grids:    -167.9999999992       0.0000000008
  Core density on regular grids:             167.9999999949    -0.0000000051
  Total charge density on r-space grids:    -0.0000000043
  Total charge density g-space grids:       -0.0000000043
  Overlap energy of the core charge distribution:             0.00000060510978
  Self energy of the core charge distribution:             -971.11100968446510
  Core Hamiltonian energy:                                  279.90741472360713
  Hartree energy:                                           405.41764652516662
  Exchange-correlation energy:                               -89.48125454565718
  Dispersion energy:                                        -0.05768736023044

  Total energy:                                           -375.32488973646923
  outer SCF iter = 2 RMS gradient = 0.53E-05 energy =    -375.3248897365
  outer SCF loop converged in 2 iterations or 32 steps
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):          -375.324889736469231
----------------------------------------------------

(2a) MD开metadynamics
----------------------------------------------------
  Electronic density on regular grids:    -167.9999999992       0.0000000008
  Core density on regular grids:             167.9999999949    -0.0000000051
  Total charge density on r-space grids:    -0.0000000043
  Total charge density g-space grids:       -0.0000000043

  Overlap energy of the core charge distribution:             0.00000057441970
  Self energy of the core charge distribution:             -971.11100968446510
  Core Hamiltonian energy:                                  279.93979060855690
  Hartree energy:                                           405.32411649613573
  Exchange-correlation energy:                               -89.48386494098108
  Dispersion energy:                                        -0.05863096079358

  Total energy:                                           -375.38959790712744

  outer SCF iter = 1 RMS gradient = 0.52E-05 energy =    -375.3895979071
  outer SCF loop converged in 1 iterations or 5 steps

ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):          -375.388851658428280
-----------------------------------------------

(2b) 同一体系同一级别下单独算单点能
-------------------------------------------------
  Electronic density on regular grids:    -167.9999999992       0.0000000008
  Core density on regular grids:             167.9999999949    -0.0000000051
  Total charge density on r-space grids:    -0.0000000043
  Total charge density g-space grids:       -0.0000000043

  Overlap energy of the core charge distribution:             0.00000057416392
  Self energy of the core charge distribution:             -971.11100968446510
  Core Hamiltonian energy:                                  279.93860272137380
  Hartree energy:                                           405.32506791554039
  Exchange-correlation energy:                               -89.48360551806337
  Dispersion energy:                                        -0.05864034743925

  Total energy:                                           -375.38958433888956

  outer SCF iter = 3 RMS gradient = 0.71E-05 energy =    -375.3895843389
  outer SCF loop converged in 3 iterations or 45 steps

ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):          -375.389584338889563

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