[DFTB-Plus-User] Printing forces and charges at each time step

[Abdullah Bin Faheem]

Dear all,

When conducting molecular dynamics, in the "geo_end.xyz" file, the coordinates, Orbital Resolved charges, and velocities are printed at every "MDRestartFrequency". Is It possible to print out the atomic forces and charges (atomic partial charges like Mulliken charges), at every MDRestartFrequency as well?

Furthermore from my understanding, the charges in "geo_end.xyz" are the number of electrons in the outermost shell for each atom. For example for one water molecule:
    O     17.33300000     17.24900100     10.70900000      6.91582364     -3.28934702      3.08128670     -0.72324231
    H     18.24799900     17.59199900     10.93500000      0.55888536      0.30794751      9.15624021     -8.63472746
    H     16.85100000     16.99600000     11.60200000      0.54360084   -28.67554864     30.79832431      3.67811987

For this, is 6.9158236 the number of electrons in the outermost shell of Oxygen, giving Oxygen a partial atomic charge of
6 - 6.9158236 = -0.9158236?

Thank you for your time

Regards,
Abdullah
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