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NVE molecular dynamics

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 '*.ene', where * 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.

t-ozaki 2013-05-22