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_NHCalculated quantities at every MD step are stored in an output file '

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.

2016-04-03