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