GP variables

GP variables determine the parameters of the simulation. Variables can be set using the set command. Their current value can be printed using the print or status commands.

Unit cell properties

cell_dyn      cell dimensions dynamics
lock_abc      selective locking of cell dimensions
vmass         fictitious mass of the unit cell dimensions
vdamp         damping parameter for cell dynamics

Wavefunction properties

delta_spin    number of electrons promoted from down spin to up spin
edamp         damping parameter for wavefunction dynamics
ecut          plane wave energy cutoff (Rydberg)
ecutprec      preconditioning energy cutoff (Rydberg)
emass         fictitious electronic mass
fermi         Fermi distribution control variable
fermi_temp    Fermi distribution temperature
gms_mix       mixing parameter for generalized minimum spread wavefunctions
nempty        number of empty orbitals
netcharge     number of excess electrons
solvation     solvation model control variable
spin          spin polarization control variable
tcp           truncated Coulomb potential control variable
tcp_rcut      truncated Coulomb potential cutoff radius
tcp_sigma     truncated Coulomb potential transition width
wf_diag       subspace diagonalization control variable
wf_dyn        wavefunction dynamics
xc            exchange-correlation functional

Atom properties

atoms_dyn     dynamics of atoms
pdamp         damping parameter for atom dynamics
thermostat    thermostat activation flag
th_temp       thermostat temperature
th_time       thermostat time constant

Stress calculations

stress        stress calculation flag
ecuts         stress confinement potential cutoff
facs          stress confinement potential parameter
sigmas        stress confinement potential parameter
pext          external pressure (Mbar)

Control variables

dt            time step
timeout       job timeout switch (DPCS systems only)
iprint        number of iterations between complete printouts

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