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Parameter File
Longer Definitions of Parameters
Subsections
seedname
comment
iprint
continuation
reuse
checkpoint
task
calculate_stress
run_time
num_backup_iter
backup_interval
print_clock
length_unit
mass_unit
time_unit
charge_unit
energy_unit
force_unit
velocity_unit
pressure_unit
inv_length_unit
frequency_unit
force_constant_unit
volume_unit
page_wvfns
rand_seed
data_distribution
opt_strategy (deprectaed)
opt_strategy_bias
devel_code
xc_functional
xc_vxc_deriv_epsilon
pspot_nonlocal_type
pspot_beta_phi_type
basis_precision
cut_off_energy
grid_scale
fine_gmax
finite_basis_corr
basis_de_dloge
finite_basis_npoints
finite_basis_spacing
fixed_npw
nelectrons
nup
ndown
nspins
nbands
elec_temp
excited_state_scissors
max_sd_steps
max_cg_steps
max_diis_steps
metals_method
elec_energy_tol
elec_eigenvalue_tol
elec_convergence_win
max_SCF_cycles
spin_fix
fix_occupancy
smearing_scheme
smearing_width
efermi_tol
num_occ_cycles
elec_dump_file
num_dum_cycles
elec_restore_file
mixing_scheme
mix_history_length
mix_charge_amp
mix_charge_gmax
mix_spin_amp
mix_spin_gmax
mix_cut_off_energy
mix_metric_q
popn_calculate
popn_bond_cutoff
pdos_calculate_weights
bs_max_iter
bs_eigenvalue_tol
bs_max_cg_steps
bs_nbands
bs_xc_functional
geom_method
geom_max_iter
geom_energy_tol
geom_force_tol
geom_disp_tol
geom_stress_tol
geom_convergence_win
geom_modulus_est
geom_frequency_est
md_num_iter
md_delta_t
md_ensemble
md_temperature
md_thermostat
md_nose_t
md_langevin_t
md_extrap
md_extrap_fit
md_damping_scheme
md_damping_reset
md_opt_damped_delta_t
md_elec_energy_tol
md_eigenvalue_tol
md_elec_convergence_win
optics_nbands
optics_xc_functional
tssearch_method
tssearch_lstqst_protocol
tssearch_qst_max_iter
tssearch_cg_max_iter
tssearch_force_tol
tssearch_disp_tol
phonon_max_cycles
phonon_max_cg_steps
phonon_energy_tol
phonon_convergence_win
phonon_preconditioner
phonon_use_kpoint_symmetry
phonon_method
phonon_dos_spacing
phonon_finite_disp
phonon_calc_lo_to_splitting
phonon_sum_rule
calculate_born_charges
born_charge_sum_rule
efield_max_cycles
efield_max_cg_steps
efield_energy_tol
efield_convergence_win
efield_calc_ion_permittivity
efield_ignore_molec_modes
Jonathan Yates 2004-04-16
