[CP2K-user] [CP2K:20178] Inquiry: Several Questions Regarding Atomic Force Components in Output Information When GLOBAL > PRINT_LEVEL is Set to HIGH

[Jürg Hutter]

Hi

1. What are the meanings of these force components respectively?
      1       1          overlap     -0.102528   -0.109573    0.017021
    Derivative of the overlap matrix (Lagrange term)
     1       1          kinetic     -0.214914   -0.223289    0.034852
    Derivative of kinetic energy
     1       1          gth_ppl      0.034635    0.035671   -0.005697
    Derivative of local PP
     1       1         gth_ppnl     -0.067610   -0.067784    0.010520
    Derivative of non-local PP
     1       1     core_overlap     -0.000000   -0.000000    0.000000
    Derivative of core overlap terms
     1       1         rho_core     -0.374422   -0.388901    0.047493
    Derivative of core - e term (partly)
     1       1         rho_elec      0.720321    0.742719   -0.100837
    Derivative of Ewald electrostatic and XC
     1       1       dispersion     -0.000250   -0.000123   -0.000138
    Derivative of dispersion (D3)

2. How are these force component information calculated?
    As derivatives (analytic or grid numeric) of energy terms

3. Do these force components correspond to energy terms in the output file (such as Core Hamiltonian energy, Hartree energy, Exchange-correlation energy, etc.)?
    Some do, some not

4. I noticed that the result obtained in the total section above is exactly opposite in sign to the results starting with ATOMIC FORCES in [a.u.] later. Why is this?
    Unfortunately, the CP2K output is not consistent with the naming of
    derivatives and forces.
    Correct is  Force = - Derivative

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of 胡俊宝 <clecust24 at gmail.com>
Sent: Monday, May 6, 2024 3:35 AM
To: cp2k
Subject: [CP2K:20177] Inquiry: Several Questions Regarding Atomic Force Components in Output Information When GLOBAL > PRINT_LEVEL is Set to HIGH

When setting GLOBAL > PRINT_LEVEL to HIGH in CP2K, the output information will print multiple force components for each atom. Taking BLYP-D3(BJ) as an example, the force component information is as follows:
```
FORCES [a.u.]

  Atom    Kind        Component        X           Y           Z
     1       1          overlap     -0.102528   -0.109573    0.017021
     1       1     overlap_admm      0.000000    0.000000    0.000000
     1       1          kinetic     -0.214914   -0.223289    0.034852
     1       1          gth_ppl      0.034635    0.035671   -0.005697
     1       1         gth_nlcc      0.000000    0.000000    0.000000
     1       1         gth_ppnl     -0.067610   -0.067784    0.010520
     1       1     core_overlap     -0.000000   -0.000000    0.000000
     1       1         rho_core     -0.374422   -0.388901    0.047493
     1       1         rho_elec      0.720321    0.742719   -0.100837
     1       1     rho_lri_elec      0.000000    0.000000    0.000000
     1       1         ch_pulay      0.000000    0.000000    0.000000
     1       1       dispersion     -0.000250   -0.000123   -0.000138
     1       1              gCP      0.000000    0.000000    0.000000
     1       1            other      0.000000    0.000000    0.000000
     1       1          fock_4c      0.000000    0.000000    0.000000
     1       1        ehrenfest      0.000000    0.000000    0.000000
     1       1           efield      0.000000    0.000000    0.000000
     1       1              eev      0.000000    0.000000    0.000000
     1       1      mp2_non_sep      0.000000    0.000000    0.000000
     1       1            total     -0.004768   -0.011281    0.003216
```

I have the following four questions, and I would appreciate it if teachers and seniors could answer them:

1. What are the meanings of these force components respectively?
2. How are these force component information calculated?
3. Do these force components correspond to energy terms in the output file (such as Core Hamiltonian energy, Hartree energy, Exchange-correlation energy, etc.)?
4. I noticed that the result obtained in the total section above is exactly opposite in sign to the results starting with ATOMIC FORCES in [a.u.] later. Why is this?

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