Appendix C
In this appendix, contents of the files dumped by STATE are described
ENERGIES
1st column:
MDSTP
: MD step2nd column:
ITER_SCF
: # of electronic SCF cycle in MDSTP step3rd column:
TEMPP
: Ionic temperature in Kelvin4th column:
ETOTAL
: Total energy in Hartree5th column:
ECONS
: Conservation energy (EKINP+ETOTAL+ENOSP) in Hartree6th column:
DISA
: Mean square displacement of ions
When restarted, new data are appended following the line:
<<<<<< NEW DATA >>>>>>
TRAJECTORY
1st column :
MDSTP
: MD step2nd-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 >>>>>>