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| Number of atoms : 2
| Number of spin channels : 1
The structure contains 2 atoms, and a total of 20.000 electrons.
Input geometry:
| Unit cell:
| 0.00000000 2.11309971 2.11309971
| 2.11309971 0.00000000 2.11309971
| 2.11309971 2.11309971 0.00000000
| Atomic structure:
| Atom x [A] y [A] z [A]
| 1: Species Mg 0.00000000 0.00000000 0.03000000
| 2: Species O 2.11309971 2.11309971 2.11309971
| Number of Kohn-Sham states (occupied + empty): 16
------------------------------------------------------------
Begin self-consistency loop: Initialization.
Date : 20220906, Time : 153558.027
------------------------------------------------------------
Convergence: q app. | density | eigen (eV) | Etot (eV) | forces (eV/A) | CPU time | Clock time
SCF 1 : -0.16E-13 | 0.26E+00 | -0.11E+04 | -0.21E+04 | . | 0.034 s | 0.033 s
SCF 2 : -0.45E-13 | 0.76E-02 | 0.16E-01 | 0.27E-03 | . | 0.034 s | 0.034 s
SCF 3 : -0.29E-13 | 0.59E-02 | 0.81E-01 | 0.38E-03 | . | 0.035 s | 0.035 s
SCF 4 : -0.12E-12 | 0.27E-03 | 0.37E-01 | 0.20E-05 | . | 0.036 s | 0.036 s
SCF 5 : -0.24E-13 | 0.52E-04 | 0.17E-02 | 0.22E-07 | . | 0.035 s | 0.035 s
SCF 6 : -0.11E-12 | 0.12E-04 | -0.89E-03 | -0.29E-07 | . | 0.037 s | 0.037 s
SCF 7 : -0.45E-13 | 0.13E-05 | 0.93E-04 | -0.32E-08 | . | 0.037 s | 0.038 s
SCF 8 : -0.41E-13 | 0.90E-08 | 0.85E-06 | 0.17E-10 | . | 0.034 s | 0.035 s
SCF 9 : -0.20E-13 | 0.39E-08 | -0.34E-06 | -0.12E-10 | 0.72E+01 | 0.103 s | 0.103 s
| Total energy uncorrected : -0.750795452319975E+04 eV
| Total energy corrected : -0.750795452319975E+04 eV <-- do not rely on this value for anything but (periodic) metals
| Electronic free energy : -0.750795452319975E+04 eV
| Cartesian Polarization -51.045557E-03 -51.045557E-03 -51.458008E-03
Have a nice day.
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