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eFF User's Guide
Julius Su and William A. Goddard III (advisor)
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Download User's Guide as a PDF file (2.1 Mb)
Contents
List of Figures
List of Tables
Introduction
Features
Installation
Windows
Mac OS X
Linux
What is included
Basic usage
eFF
eFFview
Builder scripts
Units
Examples
Hydrogen atom
Hydrogen molecule
Valence electron ionization in methane
Auger dissociation of adamantane
Pressure of warm dense hydrogen
Dendritic forms of lithium
eFF reference
Parameters
Actions
calc = single_pt
Updating
print_every = 100
num_steps = 10000
Minimization
min = conjugate_gradient
min_freeze = none
Dynamics
thermostat = none
andersen_coupling = 0.1
nose_hoover_coupling = 1
start_temperature = 0
end_temperature = 0
dt = 0.005
electron_mass = 1
adaptive_step_size = false
adaptive_energy = 0.0001
Electric field
e_field = 0 0 0
e_field_freq = 0
e_field_packet_duration = 0
Electron size limit
size_limit = true
size_limit_stiffness = 1
Output
output_position = all
output_velocity = all
output_energy_forces = none
output_restart = all
output_restraints = all
Random numbers
rand_seed = 10000
Ewald parameters
ewald_re_cutoff = 3.54
ewald_autoset = true
ewald_log_precision = -6
ewald_max_re = 4.5
ewald_r_cutoff = 7
ewald_k_cutoff = 8
ewald_nuc_r = 1e-10
Periodic boundary conditions
periodic = none
bound_x = -10000 10000
bound_y = -10000 10000
bound_z = -10000 10000
Pairwise cutoff
taper_cutoff = 1000
File formats
Input file .cfg
Specification
Description
Constraints and restraints
Output file .eff
Listing of parameters used
Fixed quantities relating to the nuclei and electrons
For a single point calculation
For a minimization calculation
For a dynamics calculation
At the end of the calculation
Particle energies and forces
Particle positions
Particle velocities
Restraints
Restart file .cfg.restart
The eFFview visualizer
Basic commands
Saving snapshots and movies
eFFview parameters
Possible graphics glitches
Helper scripts
Generating extended systems
Hydrogen box
Uniform electron gas
Lithium
Lithium hydride
Beryllium
Diamond
Generating hydrocarbons
Modifying configurations
cfgscale
cfgtrans
cfgrepeat
Small molecule library
Index
About this document ...
Julius 2008-04-29
