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