Appendix C

In this appendix, contents of the files dumped by STATE are described

ENERGIES

• 1st column: MDSTP: MD step

• 2nd column: ITER_SCF: # of electronic SCF cycle in MDSTP step

• 3rd column: TEMPP: Ionic temperature in Kelvin

• 4th column: ETOTAL: Total energy in Hartree

• 5th column: ECONS: Conservation energy (EKINP+ETOTAL+ENOSP) in Hartree

• 6th column: DISA: Mean square displacement of ions

When restarted, new data are appended following the line:

<<<<<<  NEW DATA  >>>>>>

TRAJECTORY

• 1st column : MDSTP: MD step

• 2nd-4th column: CPS(I,1:3): Atomic positions of I-th ion in the Cartesian coordinate (in Bohr radius)

• 5th-7th column: CPD(I,1:3): Velocity of I-th ion in the Cartesian coordinate (in Bohr atomic unit)

When restarted, new data are appended following the line:

<<<<<<  NEW DATA  >>>>>>