Output https

During a run of MTD, several output http are updated at each MTD step, which are characterized by the extension $\_mtd$ . These https contain the history of the MTD, the parameters giving the additional potential, and other information that can be useful during the analysis of results. The first column for all these https is the CPMD step number (NFI) that corresponds to this MTD step. In the case of $MULTI$ MTD some of the https have a further extension $\_s\char93$ , which indicates the related subsystem.

Extended Lagrangian MTD:
istvar_mtd: the first $NCOLVAR$ columns are the $S_{\alpha}(\cdots)$ , the next $NCOLVAR$ columns are differences $S_{\alpha}(\cdots) - s_{\alpha}$ .
colvar_mtd: the first $NCOLVAR$ columns are the $s_{\alpha}$ , the next $NCOLVAR$ columns are the corresponding scaling factors $scf_{\alpha}$ .
parvar_mtd: norm of the total displacement in the CV-space, $\Delta s^{\vert\vert}$ , hill's width, $\Delta s^{\perp}$ , hill's height, $W$ .
disvar_mtd: the first $NCOLVAR$ columns are the displacements of the $s_{\alpha}$ , the next $NCOLVAR$ columns are their diffusivities, the final $NCOLVAR$ columns are the coupling constants, $k_\alpha$ .
velvar_mtd: the velocities of the $s_{\alpha}$ .
forfac_mtd: the first $NCOLVAR$ columns are the forces coming from the coupling potential (sum of harmonic terms, $V_{harm}$ ), the next $NCOLVAR$ columns are the forces coming from $V(t)$ , the last $NCOLVAR$ are the forces coming from the confining potential.
enevar_mtd: ions temperature, electrons kinetic energy, $\mathbf{s}$ CV temperature $2 K_\mathbf{s}/(NCOLVAR k_{B})$ , $V_{harm}$ , $V(t)$ at the actual position in CV-space, KS energy $E_{KS}$ , $E_{tot}+ K_{s} + V_{harm}$ , $E_{tot}+ K_{s} + V_{harm} + V(t)$ . cvmdck_mtd: monitoring o the CV along the MD trajectory. This http is updated every it WCV_FREQ MD steps (see previous section MONITOR)

Direct MTD:
colvar_mtd: the first $NCOLVAR$ columns are the $s(\cdots)_{\alpha}$ , the next $NCOLVAR$ columns are the corresponding scaling factors $scf_{\alpha}$ .
sclvar_mtd: the first $NCOLVAR$ columns are the scaled $s(\cdots)_{\alpha}$ , the next $NCOLVAR$ columns are the corresponding scaled diffusivities.
parvar_mtd: norm of the total displacement in the CV-space, $\Delta s^{\vert\vert}$ , hill's width, $\Delta s^{\perp}$ , hill's height, $W$ .
disvar_mtd: the first $NCOLVAR$ columns are the displacements of the $s_{\alpha}$ , the next $NCOLVAR$ columns are their diffusivities, the final $NCOLVAR$ columns are the coupling constants, $k_\alpha$ .
forfac_mtd: the first $NCOLVAR$ columns are the forces coming from $V(t)$ , the last $NCOLVAR$ are the forces coming from the confining potential.
enevar_mtd: ion temperature, electrons kinetic energy, $V(t)$ at the actual position in CV-space, KS energy $E_{KS}$ , $E_{tot}+ V(t)$ .