[CP2K-user] [CP2K:20177] Inquiry: Several Questions Regarding Atomic Force Components in Output Information When GLOBAL > PRINT_LEVEL is Set to HIGH

[胡俊宝]

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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