NVE molecular dynamics (NVE)

A constant energy molecular dynamics simulation is performed by the following keyword 'MD.Type':

    MD.Type          NVE       # NOMD|Opt|NVE|NVT_VS|NVT_VS2|NVT_NH

Calculated quantities at every MD step are stored in an output file 'System.Name.ene', where System.Name means 'System.Name'. Although you can find the details in 'iterout.c' in the directory 'source', several quantities are summarized for your convenience as follows:

         1:    MD step
         2:    MD time
        14:    kinetic energy of nuclear motion, Ukc (Hartree)  
        15:    DFT total energy, Utot (Hartree)  
        16:    Utot + Ukc (Hartree)  
        17:    Fermi energy (Hartree)

which means that the first and second columns correspond to MD step and MD time, and so on.