configurations - The number of configurations (electronic structure calculations) to run simultaneously.
integer; > 0, < 99; 1
sys_mod; NA, NA; NA
default is used
dimer_force_tol - Force tolerance used to determine when the dimer translation is finished.
real; > 0; 0.001
transition_state_mod; dimer_obj; force_tol
default is used
dimer_max_steps - Maximum number of configuration updates in the dimer calculation.
integer; > 0; 100
transition_state_mod; dimer_obj; max_steps
default is used
dimer_optimizer - Optimization method to be used in the dimer calculation.
character; SD, CG; SD
transition_state_mod; NA; NA
default is used
Note: SD = steepest-descent, CG = conjugate-gradients
dimer_separation - Enforce separation of the dimer configurations.
real; > 0; 0.01
transition_state_mod; dimer_obj; separation_mag
default is used
Note: If the supplied configurations do not have this separation, they are modified to have it.
dimer_torque_tol - Force tolerance used to determine when the dimer rotation is finished.
real; > 0; 0.0001
transition_state_mod; dimer_obj; torque_tol
default is used
neb_climbing_image - switch indicating whether or not the climbing-image method is used.
logical; .true., .false; .true.
transition_state_mod; neb_obj; climbing_image
default is used
neb_force_test - Indicates how to apply force_tol.
character; ALL_IMAGES, CLIMBING_IMAGE; ALL_IMAGES
transition_state_mod; neb_obj; force_test
default is used
neb_force_tol - Force tolerance used to determine when the neb calculation is finished.
real; > 0; 0.001
transition_state_mod; neb_obj; force_tol
default is used
neb_max_steps - Maximum number of configuration updates in the neb calculation.
integer; > 0; 100
transition_state_mod; neb_obj; max_steps
default is used
neb_optimizer - Optimization method to be used in the neb calculation.
character; SD, QM; QM
transition_state_mod; NA; NA
default is used
Note: SD = steepest-descent, QM = quickmin
neb_qm_max_move - Maximum move allowed in the quickmin optimizer.
real; > 0; 1.0
transition_state_mod; NA; NA
default is used
neb_qm_time_step - Time step used in the quickmin optimizer.
real; > 0; 1.5
transition_state_mod; NA; NA
default is used
neb_sd_factor - Prefactor in steepest-descent optimizer.
real; > 0; 2.50
transition_state_mod; NA; NA
default is used
neb_spring - Spring constant used in the neb calculation.
real; > 0; 0.01
transition_state_mod; neb_obj; spring
default is used
ts_method - Determines which transition-state finding method to use.
character; DIMER, NEB, NONE; NONE
transition_state_mod; dimer_obj, neb_obj; NA
default is used
DIMER: dimer method will be used
NEB: nudged-elastic-band method will be used
NONE: transition-state calculation will not be performed

« Saving results and restarting | TOC | Structural Optimization »