The first step in a CP scheme is to reach the electronic ground state (GS), for a given set of nuclear positions. Sometimes a single run is not enough to reach the GS. In this case, you need to re-run the electronic minimization stage. Use the input of the first run, changing restart_mode = 'from_scratch' to restart_mode = 'restart'.
etot_conv_thr: total energy difference between two consecutive steps
ekin_conv_thr: value of the fictitious kinetic energy of the electrons
Usually we consider the system on the GS when ekin conv_thr < 10-5
Different strategies are available to minimize electrons, but the most used
ones are:
See the input description to compute the optimal damping factor.
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Paolo Giannozzi
2010-04-08