Qbox User Guide

Qbox User Guide
Qbox User Guide
version 1.63.2
2016-01-28
http://qboxcode.org
1 Introduction
Qbox is a First-Principles Molecular Dynamics code. It can be used to compute the electronic structure
of atoms, molecules, solids and liquids within the Density Functional Theory (DFT) formalism. It can
also be used to perform first-principles molecular dynamics (FPMD) simulations using forces
computed within DFT. Qbox computes the solutions of the Kohn-Sham equations using a plane-wave
basis set and norm-conserving pseudopotentials. It can perform constant-temperature and/or constantpressure simulations.
1.1 New features
As of release 1.63.2, Qbox includes the implementation of the following new features:
–
the partial_charge command computes the amount of electronic charge located inside a sphere
of a given radius centered on an arbitrary atom.
–
the iter_cmd variable can be used to specify the name of a command or a script that will be
executed periodically during a simulation. The iter_cmd_period variable defines the interval
between executions of the iter_cmd script, i.e. the iter_cmd script is executed every
iter_cmd_period iterations. This can be used to generate plot files for animations.
–
The Harris-Foulkes functional is used to compute the value of etotal_int during self-consistent
iterations. This provides more accurate values of etotal_int when a combination of selfconsistent and non self-consistent iterations is used (e.g. nitscf > 0 and nite>0).
Qbox can use the SG15 library of Optimized Norm-Conserving Vanderbilt (ONCV) pseudopotentials
available at http://www.quantum-simulation.org . ONCV potentials were built to reproduce all-electron
calculations with high accuracy. Note: using ONCV potentials requires the updated XML Schema file
species.xsd provided in the xml directory of the distribution.
2 Qbox distribution
Qbox is distributed in source form under the GPL license. For source distribution see
http://eslab.ucdavis.edu/software/qbox . Qbox has been built on several Linux platforms including
CentOS-7, CentOS-6, Fedora, Ubuntu, BlueGene/P, BlueGene/Q, Cray XE6, Cray XC30, Dell
PowerEdge C8220 (TACC stampede).
Information on how to build Qbox is available at http://eslab.ucdavis.edu/software/qbox/build.htm .
3 Basic Qbox operation
3.1 Starting Qbox
On most platforms, Qbox is started using the mpirun command. On a Linux platform using the mpich
implementation of MPI, the command is
mpirun -np <ntasks> qbox_exec input_file > output_file
Depending on your installation of MPI, the arguments of the mpirun command may differ. The input
file contains a list of commands that are read and executed by Qbox. The output file created by Qbox is
a valid and well formed XML document. It can be used to extract various diagnostic information after
the run is completed. During a Qbox run, the output file can be used to track the progress of the
simulation.
3.2 Qbox commands
When used in interactive mode, Qbox prints a prompt
[qbox]
and waits for the user to type a command. When used in batch mode, Qbox reads input from an input
file. Output is written on standard output (stdout) and can be redirected to a file. A Qbox input file
consists of a sequence of Qbox commands with one command per line. Qbox commands are
angle
atom
bisection
compute_mlwf
constraint
distance
extforce
fold_in_ws
help
kpoint
list_atoms
list_species
load
move
partial_charge
plot
print
quit
randomize_r
randomize_v
randomize_wf
rescale_v
reset_vcm
rseed
run
save
set
species
status
strain
torsion
!(shell escape)
compute the angle formed by three atoms
define an atom
apply recursive subspace bisection to wave functions
compute maximally localized Wannier functions
manage constraints on atomic positions
compute the distance between two atoms
add external forces on atoms
fold atoms into the Wigner-Seitz cell
print a short message about the use of a command
add or remove k-points
print a list of currently defined atoms
print a list of currently defined atomic species
load a sample from a file previously saved
move atoms
compute the amount of charge in atom-centered spheres.
generate a plot file with atoms and/or charge density
print the value of a Qbox variable
exit Qbox
add random noise to the atomic positions
add random noise to the atomic velocities
add random noise to the wavefunction coefficients
rescale atomic velocities
set the velocity of the center of mass to zero
initialize the random number generator
run MD or electronic optimization steps
save a sample on a file for later use
assign a value to a Qbox variable
define a new atomic species
print a summary of the current state
impose a strain on the sample
compute the dihedral angle defined by four atoms
execute a shell command
Commands and their syntax are described in detail in the Section “Qbox commands”.
If a command is read on input and is not in the above list, Qbox interprets it as the name of an input
script and attempts to open a file having that name in the current working directory. If the file can be
opened and is readable, Qbox starts interpreting each line of that file as its input. Qbox scripts can be
nested. At the end of a script, Qbox returns to the previous script level and continues to read
commands. At the end of the topmost level script, Qbox exits.
Unix commands can be issued within a Qbox input sequence using a shell escape “!” character at the
beginning of a line. For example, the line
[qbox] !date
invokes the Unix date command.
Comments can be inserted in Qbox input by inserting a '#' character at the beginning of each comment
line
[qbox] # print the list of all atoms
[qbox] list_atoms
Comments can also be added at the end of a command line by inserting a “#” character where the
comment starts
[qbox] list_atoms # get a list of all atoms
3.3 Qbox variables
Calculation parameters such as the plane-wave energy cutoff are specified using Qbox variables. Qbox
variables can be set using the set command. Their value can be printed using the print command.
For example the command
set ecut 24
sets the variable ecut to the value 24. This causes the plane wave basis set to be resized to include all
plane waves with a kinetic energy not exceeding 24 Rydberg. Other Qbox variables can be set
similarly. The Qbox variables are
alpha_PBE0
atoms_dyn
blHF
btHF
cell
cell_dyn
cell_lock
cell_mass
charge_mix_coeff
charge_mix_ndim
charge_mix_rcut
debug
dt
ecut
ecutprec
ecuts
e_field
emass
ext_stress
fermi_temp
iter_cmd
iter_cmd_period
nempty
net_charge
nrowmax
nspin
coefficient of HF exchange in PBE0
ionic dynamics control variable
bisection levels in Hartree-Fock exchange
bisection threshold in Hartree-Fock exchange
dimensions of the unit cell
unit cell dynamics control variable
control of allowed unit cell motions
fictitious mass of the unit cell
mixing coefficient for charge density update
Anderson dimension for charge density mixing
Kerker screening for charge density update
debug parameters (not for normal use)
time step (a.u.)
plane wave energy cutoff (Ry)
energy cutoff of the preconditioner (Ry)
energy cutoff of the confinement potential
applied electric field
fictitious electronic mass (for CP dynamics)
externally applied stress (GPa)
Fermi temperature (K)
script executed every iter_cmd_period steps
number of steps between iter_cmd executions
number of empty states
net charge of the system
maximum size of process grid columns
number of spin degrees of freedom
polarization
ref_cell
scf_tol
stress
thermostat
th_temp
th_time
th_width
wf_diag
wf_dyn
xc
algorithm used to compute dipole and quadrupole
dimensions of the reference unit cell
tolerance criterion for SCF iterations
stress control variable
thermostat control variable
thermostat temperature (K)
thermostat time constant (a.u.)
thermostat width (K)
wavefunction diagonalization control variable
wavefunction dynamics control variable
exchange-correlation control variable
Qbox variables have a default value. Refer to the Section “Qbox variables” for details.
3.4 Structure of a Qbox script
A Qbox script starts with commands defining the sample being simulated. For example, the sequence
of commands
set cell 20 0 0 0 20 0 0 0 20
species silicon silicon.xml
atom Si1 silicon 3.000 0.000
atom Si2 silicon 0.000 2.000
atom Si3 silicon -3.000 0.000
atom Si4 silicon 0.000 -2.000
0.000
0.000
0.000
0.000
defines a sample in a cubic unit cell of size 20 a.u. (Bohr radii). The sample consists of a 4-atom silicon
cluster. The definition of the species “silicon” is given in the file silicon.xml. A species definition
document contains all the information needed to describe an atomic species, including the
pseudopotential used to represent the electron-ion interaction. Species can also be defined by a URI as
in the following command
species carbon http://fpmd.ucdavis.edu/potentials/C/C_HSCV_PBE-1.0.xml
When a URI is used to define a species, Qbox downloads the species definition from the corresponding
web site. Note that this requires web access from the computer on which Qbox is running. This access
may not be available on the compute nodes of some clusters. If web access is not available on compute
nodes, the species definition file must be downloaded before starting Qbox using e.g. the wget
command
wget http://fpmd.ucdavis.edu/potentials/C/C_HSCV_PBE-1.0.xml
which creates a local copy of the file C_HSCV_PBE-1.0.xml. The species command can then be
invoked in a Qbox script using the local file
species carbon C_HSCV_PBE-1.0.xml
Species definition documents are XML documents that follow the syntax defined by the
http://www.quantum-simulation.org XML Schema definition.
4 Examples of use of Qbox
The test directory of the Qbox distribution contains examples of electronic structure calculations and
molecular dynamics simulations.
4.1 Electronic structure of a Si4 cluster
The following example shows how to use Qbox to compute the electronic ground state of a silicon 4atom cluster. Approximate input atomic coordinates are used. The electronic ground state is computed
using 200 iterations of the preconditioned steepest descent algorithm with Anderson acceleration
(PSDA).
# example: electronic structure
set cell 20 0 0 0 20 0 0 0 20
species silicon silicon.xml
atom Si1 silicon 3.500 0.000
atom Si2 silicon 0.000 2.000
atom Si3 silicon -3.000 0.000
atom Si4 silicon 0.500 -2.000
set ecut 12
set wf_dyn PSDA
set ecutprec 4
randomize_wf
run 0 200
of si4
0.000
0.000
0.000
0.000
4.2 Structure optimization
The following example shows how to optimize the structure of a Si4 cluster. The electronic ground state
is computed using 200 iterations of the preconditioned steepest descent algorithm (PSDA). The
structure is then optimized using 50 steps of the steepest descent with Anderson acceleration (SDA)
algorithm. Five steps of electronic optimization are performed before each ionic step.
# example: structure optimization of Si4
set cell 20 0 0 0 20 0 0 0 20
species silicon silicon.xml
atom Si1 silicon 3.500 0.000 0.000
atom Si2 silicon 0.000 2.000 0.000
atom Si3 silicon -3.500 0.000 0.000
atom Si4 silicon 0.000 -2.000 0.000
set ecut 12
set wf_dyn PSDA
set ecutprec 4
randomize_wf
run 0 200
# start structure optimization
set atoms_dyn SDA
set dt 100
run 50 5
4.3 Molecular dynamics simulation
The following example shows how to perform a Born-Oppenheimer molecular dynamics simulation.
The electronic ground state is first computed using 200 iterations of the preconditioned steepest descent
algorithm (PSDA). A Born-Oppenheimer MD is then done by running 50 ionic steps with 5 electronic
iterations at each ionic step.
# example: molecular dynamics of si4
set cell 20 0 0 0 20 0 0 0 20
species silicon silicon.xml
atom Si1 silicon 3.500 0.000 0.000
atom Si2 silicon 0.000 2.000 0.000
atom Si3 silicon -3.500 0.000
atom Si4 silicon 0.000 -2.000
set ecut 12
set wf_dyn PSDA
set ecutprec 4
randomize_wf
run 0 200
# start molecular dynamics
set atoms_dyn MD
set dt 40
run 50 5
0.000
0.000
4.4 Saving and restarting a simulation
The following example shows how to save the simulation sample on a file at the end of a simulation
and how to restart from the saved file. In the first script, the electronic ground state is computed using
200 iterations of the preconditioned steepest descent algorithm (PSDA). A Born-Oppenheimer MD is
then done by performing 50 ionic steps with 5 electronic iterations at each ionic step. The sample is
saved at the end of the first script on file si4.xml. In the second script, the sample is loaded from the
restart file and 50 additional MD steps are performed.
# script 1: electronic ground state and 50 MD steps
set cell 20 0 0 0 20 0 0 0 20
species silicon silicon.xml
atom Si1 silicon 3.500 0.000
atom Si2 silicon 0.000 2.000
atom Si3 silicon -3.500 0.000
atom Si4 silicon 0.000 -2.000
set ecut 12
set wf_dyn PSDA
set ecutprec 4
randomize_wf
run 0 200
# perform 10 MD steps
set atoms_dyn MD
set dt 40
run 50 5
# save the sample
save si4.xml
0.000
0.000
0.000
0.000
# script 2: restart from saved sample and
# perform 50 MD steps
load si4.xml
set wf_dyn PSDA
set ecutprec 4
set atoms_dyn MD
run 50 5
# save the sample
save si4.xml
4.5 Changing the plane wave energy cutoff on the fly
The size of sample files can become large when simulating large systems. Although Qbox uses a
parallel I/O algorithm to save sample data, the process of writing data to a file can be slow, especially
on platforms that do not offer a parallel file system. This problem can be alleviated by saving the
sample with reduced resolution for wavefunctions. The value of the variable ecut can be changed
using the set ecut command at any time during the simulation. When the value of ecut changes,
Qbox interpolates wavefunctions onto the plane wave basis defined by the new value. The size of the
sample file can be reduced by changing the value of ecut to a small value before using the save
command. When loading a sample that was saved with reduced resolution, the original resolution can
be restored by first redefining the value of ecut and then reoptimizing the wavefunctions.
The ability to change energy cutoff on the fly is also useful to accelerate a ground state calculation by
starting the calculation at low cutoff and gradually increasing the cutoff to the final desired value. This
procedure can be compared to the full approximation scheme of the multigrid method.
4.6 Using Qbox in client-server mode
Qbox can be used in client-server mode. This means that Qbox can run on one computer as a server
that “listens” to commands being sent from another computer. Commands can be sent by a user, but
also by another program (the “client”, or “driver”). This allows for extensions of the functionality of
Qbox in which the client and the server interact to achieve a result that is not easy to get with the
conventional approach of submitting a fixed input file to Qbox. A Qbox driver (or “Qbox application”)
program sends commands to Qbox by writing them to a file. Qbox reads the commands, executes them,
and produces an output file. The client code can then read the output file, process it, and send the next
commands to Qbox. Synchronization of this process is implemented through the creation (or
destruction) of a file (the “lock” file) that signals that the output (or input) file is ready for use.
Qbox is run in client-server mode by invoking it as follows
mpirun -np <ntasks> qbox_exec -server input_file output_file
The sequence of operations in client-server mode is described below:
Qbox:
1) Create a new file output_file.
2) Read commands from input_file and execute them until the end of file is reached. Write
the output on output_file. After executing the last command in input_file, close
output_file and create a file named input_file.lock to signal that Qbox is ready for
more commands.
3) Wait for the file input_file.lock to be removed by the driver.
4) Go to 1)
Client:
1) Wait for the file input_file.lock to appear.
2) Open the file output_file and read its contents.
3) Analyze the contents and decide what course of action to take.
4) Open the file input_file and overwrite it with new commands.
5) Close input_file.
6) Remove input_file.lock to signal that the file input_file is ready.
7) Go to 1)
Note that in server mode, Qbox only exits when it reads the quit command. When reaching the end of
file in input, Qbox does not exit but creates the lock file and then waits for the client to remove it. It
then starts reading the input file again.
The contents of output_file form a valid XML document, i.e. The XML header is repeated every
time the output file is rewritten. This allows one to process each output file using XML tools, such as
e.g. XSLT scripts.
A client can manage multiple copies of Qbox running in server mode. In that case, multiple copies of
Qbox must be launched with different input and output file names. For example:
mpirun -np <ntasks> qbox_exec -server in0 out0 &
mpirun -np <ntasks> qbox_exec -server in1 out1 &
mpirun -np <ntasks> qbox_exec -server in2 out2 &
The client must then write on the files in0, in1, in2, and read output from the files out0, out1,
out2. This allows for simulations involving multiple samples, such as replica exchange dynamics,
nudged-elastic-band (NEB) simulations, or path-integral molecular dynamics.
5 Qbox commands
angle
NAME
angle --compute the value of the angle defined by the positions of three atoms
SYNOPSIS
angle [-pbc] atom1 atom2 atom3
DESCRIPTION
The angle command prints the value of the angle formed by the three atoms given as arguments. The
names atom1, atom2 and atom3 must refer to the names of atoms currently defined in the sample. If
the -pbc option is used, the positions of the atoms are interpreted as those of the nearest atom
replica, taking into account periodic boundary conditions.
RELATED INFORMATION
list_atoms, distance, torsion
atom
NAME
atom --add an atom to the current sample
SYNOPSIS
atom name species x y z [vx vy vz]
DESCRIPTION
The atom command adds an atom to the current sample. The name argument can be any character
string but must differ from all the other names of atoms in the current sample. The species argument
must refer to an atomic species previously defined using the species command. The position of the
atom is specified by its coordinates x, y, z in atomic units (Bohr). Optionally, the velocity of the
atom can be specified by its components vx, vy, vz in atomic units (Bohr/atomic-unit-of-time). (One
atomic-unit-of-time is 0.02418885 fs).
RELATED INFORMATION
list_atoms, species
bisection
NAME
bisection –perform recursive subspace bisection of the wave functions
SYNOPSIS
bisection lx ly lz threshold
DESCRIPTION
The bisection command transform electronic wave functions according to recursive subspace
bisection, as described in [F. Gygi, Phys. Rev. Lett. 102, 166406 (2009)]. The resulting wave
functions are maximally localized in rectangular domains defined by recursively subdividing the
unit cell lx, ly, and lz times in the x, y, and z directions respectively. The lx, ly, lz arguments define
the level of recursion used in the x, y, z directions. The threshold argument is used to print
information about the bisected wave functions. For each wave function, the bisection command
prints the value of the localization vector, the size of the wave function and the number of non-zero
overlaps with other functions (for the given value of the threshold). The localization vector is a
binary vector in which a pair of bits is associated with each of the bisecting planes of the recursive
bisection process, starting at the least significant bit. Within each pair of bits, a value of 1 signifies
that the wave function has significant amplitude on one side of the corresponding bisecting plane.
Thus the bit pattern “11” signifies that the wave function is extended across the corresponding
bisecting plane, while the bit patterns “01” and “10” signify that the wave function is localized on
one side only of the bisecting plane. The bit values are defined by the amount of electronic charge
located on either side of the bisecting plane. The value is 1 if the amount of charge is larger than the
threshold. At the end of the bisection command, wave functions are transformed so as to be
maximally localized in the subdomains defined by the bisection planes. The effect of recursive
bisection can then be inspected using the plot command.
RELATED INFORMATION
compute_mlwf
NAME
compute_mlwf –compute maximally localized Wannier functions
SYNOPSIS
compute_mlwf
DESCRIPTION
The compute_mlwf command transforms the current wave functions into maximally localized
Wannier functions following the algorithm in Computer Physics Communications 155 , p. 1 (2003)
and a one-sided iterative Jacobi algorithm for simultaneous diagonalization. The position of
Wannier centers and the corresponding spreads are printed on output. The value of the electronic,
ionic and total dipole are printed. The iterative methods stops when the decrease of the spread is
sufficiently small between two iterations, or when a maximum number of iterations is reached. In
that latter case, the compute_mlwf command can be issued again to try to improve the convergence
of the spread minimization. After execution of the compute_mlwf command, the wave functions are
maximally localized.
RELATED INFORMATION
constraint
NAME
constraint --manage constraints on atomic positions
SYNOPSIS
constraint define position constraint_name atom1
constraint define distance constraint_name atom1 atom2 distance [velocity]
constraint define angle constraint_name atom1 atom2 atom3 angle [velocity]
constraint define torsion constraint_name atom1 atom2 atom3 atom4 angle [velocity]
constraint list
constraint delete constraint_name
constraint enforce
constraint set constraint_name value [velocity]
DESCRIPTION
The constraint command is used to manage the constraint set. Constraints can be of the following
types: position, distance, angle or torsion. Constraints are added to the constraint set using the
“constraint define” command. They can be removed from the set using the “constraint delete”
command. A list of constraints can be printed using the “constraint list” command. Some constraints
have an associated value that can be modified using the “constraint set” command. The atom names
used in the constraint command must refer to atoms previously defined using the atom command.
All constraints have a name, which allows for selective removal of constraints and for individual
modification of the constraint values.
constraint define position constraint_name atom1
Define a position constraint on atom atom1. This locks the atom into its current position.
constraint define distance constraint_name atom1 atom2 distance [velocity]
Define a distance constraint on atoms atom1 and atom2. If a velocity argument is given, the
value of the distance will change at each time step of the simulation at a rate specified by the
velocity argument. The velocity must be given in [Bohr/(a.u. time)].
constraint define angle constraint_name atom1 atom2 atom3 angle [velocity]
Define an angle constraint on atoms atom1, atom2 and atom3. If a velocity argument is given,
the value of the angle will change at each time step of the simulation at a rate specified by the
velocity argument. The velocity must be given in [degree/(a.u. time)].
constraint define torsion constraint_name atom1 atom2 atom3 atom4 angle [velocity]
Define a torsion (or dihedral) constraint on atoms atom1, atom2, atom3 and atom4. If a velocity
argument is given, the value of the angle will change at each time step of the simulation at a rate
specified by the velocity argument. The velocity must be given in [degree/(a.u. time)].
constraint list
Print a list of all currently defined constraints.
constraint delete constraint_name
Remove the constraint constraint_name from the constraint set.
constraint enforce
Modify atomic positions so as to enforce all constraints using the SHAKE algorithm.
constraint set constraint_name value [velocity]
Modify the value of a constraint, and optionally its velocity. This applies to the distance, angle
and torsion constraints only, for which the value is distance, angle and angle, respectively.
RELATED INFORMATION
list_atoms, angle, distance, torsion
distance
NAME
distance [-pbc] --print the distance between two atoms
SYNOPSIS
distance atom1 atom2
DESCRIPTION
The distance command prints the value of the distance separating two atoms. If the -pbc option is
used, the positions of the atoms are interpreted as those of the nearest atom replica, taking into
account periodic boundary conditions.
RELATED INFORMATION
angle, torsion
extforce
NAME
extforce –add, modify or delete external forces on atoms
SYNOPSIS
extforce define atomic extforce_name atom fx fy fz
extforce define pair extforce_name atom1 atom2 f
extforce define global extforce_name fx fy fz
extforce set extforce_name fx fy fz
extforce set extforce_name f
extforce list
extforce delete extforce_name
DESCRIPTION
The extforce command is used to define, modify or delete external forces acting on specific atoms.
The “define”, “set”, “list” and “delete” subcommands modiy the set of external forces as detailed
below for each choice of parameters.
extforce define atomic extforce_name atom fx fy fz
This command defines an external force named extforce_name acting on atom atom. The force
has components fx,fy,fz. The force components must be given in atomic units (Hartree/Bohr).
extforce define pair extforce_name atom1 atom2 f
This command defines a pair force named extforce_name acting only on the atoms atom1 and
atom2. The magnitude of the pair force is f and must be given in atomic units (Hartree/Bohr). A
positive value of f defines an attractive force between atom1 and atom2.
extforce define global extforce_name fx fy fz
This command defines a global external force named extforce_name acting on all atoms. The
force has components fx,fy,fz. The force components must be given in atomic units
(Hartree/Bohr).
extforce set extforce_name fx fy fz
This command modifies the components of the force associated with the external force
extforce_name. This syntax applies to the “atomic” and “global” forces only.
extforce set extforce_name f
This command modifies the magnitude of the force associated with the external force
extforce_name. This syntax applies to the “pair” force only.
extforce list
This command prints a list of all external forces.
extforce delete extforce_name
This command removes the external force extforce_name from the set of external forces.
RELATED INFORMATION
fold_in_ws
NAME
fold_in_ws –fold all atoms within the Wigner-Seitz cell
SYNOPSIS
fold_in_ws
DESCRIPTION
The fold_in_ws command moves atoms by multiples of the unit cell lattice vectors so that all atoms
are within the Wigner-Seitz cell.
RELATED INFORMATION
help
NAME
help --print a brief help message about a command
SYNOPSIS
help [command]
DESCRIPTION
The help command prints a short description of the command given as an argument. When used
without arguments, prints a list of valid commands.
RELATED INFORMATION
kpoint
NAME
kpoint –define and manage the set of k-points used in the calculation of the electronic structure.
SYNOPSIS
kpoint list
kpoint add kx ky kz weight
kpoint delete kx ky kz
DESCRIPTION
The kpoint command is used to add and delete k-points to the set of k-points used in the electronic
structure calculation. The kpoint is defined by a vector on the basis of the reciprocal lattice vectors.
If reciprocal lattice vectors are b1 b2 and b3 the k-point defined by the numbers (kx, ky, kz) on the
command line is kx * b1 + ky * b2 + kz * b3. For example, the X point of the Brillouin Zone for an
FCC lattice is specified as kx=0.5, ky=0.5, kz=0.0.
The list of all currently defined k-points can be printed using the command kpoint list.
The sum of the weight arguments must add up to 1.0. This is currently not checked by Qbox.
Some k-points can be defined with zero weight. In that case, the electronic wavefunctions and
eigenvalues are computed at these points, but they are not included in the calculation of the charge
density.
By default, Qbox starts with a k-point set containing a single k-point: k=(0,0,0) (the Γ point) with a
weight of 1.0. When defining a k-point set, it is necessary to first delete the Γ point before defining
other k-points. This is due to two possible reasons:
1) The desired k-point set does not contain the Γ point.
2) The desired k-point set contains the Γ point, but with a weight different from 1.0. In this
case, the Γ point must be deleted and then added in order to be defined with the correct
weight. The only way to change the weight of a k-point is to delete it and define it again.
Qbox does not perform any symmetrization of the charge density to reduce the number of k-points
to the irreducible wedge of the Brillouin Zone. The full set of k-points must be defined (except for
the k, -k symmetry, i.e. If k is included in the set, then -k need not be included).
Modifying the k-point set erases all wavefunctions. It is not possible to modify the k-point set after
running a calculation or after loading a sample without resetting the wavefunctions.
Note: When deleting a kpoint, the arguments kx, ky, kz are compared to the coordinates of the kpoints currently defined. Since comparisons of floating point numbers are unreliable, the kpoint
delete command will delete any k-point located within a radius of 10-6 of the vector (kx, ky, kz).
Similarly, when adding a new k-point, the kpoint add command will exit without defining the new
k-point and print a warning message if a previously defined k-point is located within a radius of 10-6
of the new kpoint.
EXAMPLE
Define a set of 8 k-points for a simple cubic or orthorhombic cell. This k-point set is equivalent to
doubling the cell in all three directions
kpoint delete 0 0 0
# Gamma point
kpoint add 0.0 0.0
# X point
kpoint add 0.5 0.0
0.0
0.125
0.0
0.125
kpoint add
kpoint add
# R point
kpoint add
# M point
kpoint add
kpoint add
kpoint add
0.0
0.0
0.5
0.0
0.0
0.5
0.125
0.125
0.5
0.5
0.5
0.125
0.5
0.5
0.0
0.5
0.0
0.5
0.0
0.5
0.5
0.125
0.125
0.125
Define the X and L points in the Brillouin Zone of a FCC lattice, with zero weight:
# a1 = (a/2, a/2, 0)
# a2 = (0, a/2, a/2)
# a3 = (a/2, 0, a/2)
# b1 = (2*pi/a) ( 1.0, 1.0, -1.0)
# b2 = (2*pi/a) (-1.0, 1.0, 1.0)
# b3 = (2*pi/a) ( 1.0, -1.0, 1.0)
# X point
# X = (2*pi/a) ( 1.0, 0.0, 0.0 ) = 0.5 * ( b1 + b3 )
kpoint 0.5 0.0 0.5
0.0000
# L point
# L = (2*pi/a) ( 0.5, 0.5, 0.5 ) = 0.5 * ( b1 + b2 + b3 )
kpoint add 0.5 0.5 0.5
0.0000
RELATED INFORMATION
list_atoms
NAME
list_atoms --print a list of atoms currently defined in the sample
SYNOPSIS
list_atoms
DESCRIPTION
The list_atoms command prints a list of all atoms currently defined.
RELATED INFORMATION
list_species, atom
list_species
NAME
list_species --print a list of all species currently defined
SYNOPSIS
list_species
DESCRIPTION
The list_species command prints a list of all species currently defined. For each species, the
parameters of the corresponding pseudopotential are printed.
RELATED INFORMATION
list_atoms, species
load
NAME
load --load a sample from an XML sample document
SYNOPSIS
load URI
DESCRIPTION
The load command loads a simulation sample defined in an XML document provided by the URI
argument. The URI can be a local file, in which case Qbox will open and read the file. If URI is a
URL (e.g. http://www.quantum-simulation.org/examples/samples/ch4.xml) Qbox will download the
document from the corresponding web site. Note that loading a URL remotely only works if the
nodes on which Qbox is running have web access. This may not be the case on some parallel
computers in which compute nodes do not have web access.
Qbox sample documents must conform to the XML Schema definition provided at
http://www.quantum-simulation.org
RELATED INFORMATION
save
move
NAME
move --change the position of an atom
SYNOPSIS
move atom to x y z
move atom by dx dy dz
DESCRIPTION
The move command moves an atom to an absolute position specified by x, y, z or by a relative
displacement specified by dx, dy, dz. Positions or displacements must be given in atomic units
(Bohr).
RELATED INFORMATION
plot
NAME
plot –generate a plot file with atoms and/or charge density, orbitals or local potential
SYNOPSIS
plot filename
plot -density filename
plot -wf n filename
plot -wfs nmin nmax [-spin {1|2}] filename
plot -vlocal [-spin {1|2}]filename
DESCRIPTION
The plot command creates a plot file to be viewed with another rendering program such as VMD or
XcrysDen. The type of output file generated depends on the arguments given to the plot command.
● plot filename
This command generates an xyz file containing atomic positions only.
● plot -density [-spin {1|2}] filename
This command generates a file in cube format containing the atomic positions and the total
charge density. If the -spin option is used, the density of the first (1) or second (2) spin is
used.
● plot -wf n [-spin {1|2}] filename
This command generates a file in cube format containing the n-th wave function. If the -spin
option is used, the wave function of the first (1) or second (2) spin is used.
● plot -wfs nmin nmax [-spin {1|2}] filename
Generate a file in cube format containing the sum of the squares of the amplitudes of the
wavefunctions nmin to nmax inclusive. If the -spin option is used, the wave functions of the
first (1) or second (2) spin are used.
● plot -vlocal [-spin {1|2}] filename
This command generates a file in cube format containing the local potential
(Vlocal+VHartree+Vxc). If the -spin option is used, the potential for the first (1) or second
(2) spin is used.
The plot command is currently only working for wave functions at the Γ point.
RELATED INFORMATION
partial_charge
NAME
partial_charge –compute the amount of electronic charge in a sphere centered on an atom
SYNOPSIS
partial_charge [-spin {1|2}] name radius
DESCRIPTION
The partial_charge command computes the amount of electronic charge contained in a sphere of
radius radius centered on atom name. The radius value must be specified in atomic units (Bohr).
When using the -spin option, the charge density of the given spin is computed. If nspin=2 and the
-spin option is not used, the total charge is computed.
RELATED INFORMATION
print
NAME
print --print the current value of a Qbox variable
SYNOPSIS
print variable
DESCRIPTION
The print command prints the current value a Qbox variable. For a list of variables, see the section
“Qbox variables”.
RELATED INFORMATION
set
quit
NAME
quit --exit Qbox
SYNOPSIS
quit
DESCRIPTION
The quit command exits Qbox without saving any information about the sample. To save the current
sample, see the save command.
RELATED INFORMATION
save
randomize_r
NAME
randomize_r --add a random perturbation to atomic positions
SYNOPSIS
randomize_r amplitude
DESCRIPTION
The randomize_r command adds random numbers to the coordinates of the atomic positions. The
random displacements are drawn from a normal distribution scaled by the amplitude argument.
RELATED INFORMATION
randomize_v
randomize_v
NAME
randomize_v –initialize atomic velocities with random values from a Maxwell Boltzmann
distribution
SYNOPSIS
randomize_v temperature
DESCRIPTION
The randomize_v command initializes atomic velocities with random numbers drawn from a
Maxwell-Boltzmann distribution. The temperature argument determines the temperature of the
distribution.
RELATED INFORMATION
randomize_r
randomize_wf
NAME
randomize_wf --add a random perturbation to electronic wavefunctions
SYNOPSIS
randomize_wf [amplitude]
DESCRIPTION
The randomize_wf command adds random numbers to the Fourier coefficients of the electronic
wave function. The amplitude argument can be used to change the intensity of the perturbation.
The randomize_wf command is used at the beginning of an electronic structure calculation when the
symmetry of the atomic coordinates is high. In such situations, the iterative algorithms used to
compute the electronic ground state can converge to saddle points of the energy functional instead of
true minima. Using randomize_wf introduces a slight symmetry breaking which is sufficient to
avoid high-symmetry saddle points.
RELATED INFORMATION
rescale_v
NAME
rescale_v –rescale atomic velocities
SYNOPSIS
rescale_v scaling_factor
DESCRIPTION
The rescale_v command rescales the velocity of all atoms by a common factor defined by the
scaling_factor argument.
RELATED INFORMATION
reset_vcm
NAME
reset_vcm --reset the velocity of the center of mass to zero
SYNOPSIS
reset_vcm
DESCRIPTION
The reset_vcm command modifies the velocity of all atoms so as to ensure that the velocity of the
center of mass is zero. The current value of the velocity of the center of mass is printed by the status
command
RELATED INFORMATION
rseed
NAME
rseed –initialize the random number generator
SYNOPSIS
rseed [seed]
DESCRIPTION
The rseed command initializes the random number generator. Qbox uses random numbers in the
implementation of the randomize_wf command and in stochastic thermostats (LOWE,
ANDERSON, BDP). If a seed argument is provided, it is used to initialize the random number
generator. If no seed is provided the time function is used to generate a seed. Note: when running
multiple instances of Qbox in client-server mode, and if the rseed command is not used, all instances
may be initialized with the same seed if they are started at the same time. This problem can be
avoided by using the rseed command for each instance with a different argument, or by starting all
instances in a staggered way using a delay of a few seconds.
run
NAME
run --update electronic wavefunctions and/or atomic positions and/or unit cell
SYNOPSIS
run [-atomic_density] niter
run [-atomic_density]niter nitscf
run [-atomic_density]niter nitscf nite
DESCRIPTION
The run command starts a simulation in which atomic positions and/or electronic states are updated.
The algorithms used to update the atomic positions and electronic states are determined by the
variables atoms_dyn and wf_dyn. The parameters are defined as follows
● -atomic_density The first self-consistent iteration is started using a charge density made of a
superposition of atomic charge densities.
● niter The number of ionic steps to be performed, i.e. steps during which atomic positions
are updated. This number can be zero if only electronic wavefunction updates are desired.
● nitscf The maximum number of self-consistent electronic iterations. The charge density is
updated at the beginning of each self-consistent iteration. Iterations may be skipped if the
energy has reached convergence within the scf_tol tolerance criterion.
● nite
The number of electronic iterations performed between updates of the charge density
The run command can be used in the following ways
● run niter
Perform niter ionic steps. Before each ionic step, the electronic states are updated once, and
the charge density is updated (i.e. both parameters nitscf and nite default to 1). Using “run 0”
computes the total energy without modifying the electronic wavefunction.
● run niter nitscf
Perform niter ionic steps. Before each ionic step, the charge density is updated nitscf times.
Before each update of the charge density, the electronic states are updated once (i.e. the
parameter nite defaults to 1.
● run niter nitscf nite
Perform niter ionic steps. Before each ionic step, the charge density is updated nitscf times.
Before each charge density update, the electronic states are updated nite times.
Example 1
run 0 100
is used to perform 100 self-consistent electronic optimization steps. Only electronic optimization is
performed. This the most common way of computing the electronic ground state.
Example 2
run 50 10
is used to perform 50 ionic steps, with 10 charge density updates before each ionic step. Before each
charge density update, the electronic states are updated once.
Example 3
run 50 5 10
is used to performed 50 ionic steps. The charge density is updated 5 times before each ionic step.
The electronic states are updated 10 times before each charge density update.
If the variable cell_dyn is not set to LOCKED, the unit cell parameters are updated each time the
atomic positions are updated. In that case, the stress variable must be set to ON so that the stress
tensor is computed before the cell parameters are updated.
Atomic positions are updated before the charge density and electronic states are updated. As a
consequence, the atomic positions and the electronic structure are consistent at the end of a run
command.
RELATED INFORMATION
atoms_dyn, wf_dyn, scf_tol
save
NAME
save --save the current sample into a file
SYNOPSIS
save [-serial] [-text] [-atomsonly] [-no_wfv] filename
DESCRIPTION
The save command saves the current sample into a file in XML format. The format used conforms
to the XML Schema defined at http://www.quantum-simulation.org. The information saved includes
the dimensions of the unit cell, atomic positions and velocities, the electronic wave function, and
optionally the time derivative of the wave function. If the -serial option is used, the data is saved
from task 0 only and no attempt is made to use optimized I/O functionality. If the -text option is
used, the wave function coefficients are written in formatted text form rather than encoded in base64
format in the sample file. If the -atomsonly option is used, only the <atomset> element is written. If
the -no_wfv option is used, wave function velocities are not saved.
RELATED INFORMATION
load
set
NAME
set --assign a value to a Qbox variable
SYNOPSIS
set variable value [value ...]
DESCRIPTION
The set command assigns the value(s) value to the variable variable. Some variables (e.g. cell) are
multivalued, in which case the set command requires multiple arguments.
RELATED INFORMATION
print
species
NAME
species --define a new atomic species and add it to the list of currently known species
SYNOPSIS
species name URI
DESCRIPTION
The species command defines a new atomic species under the name name. The newly defined
species is added to the list of currently known species. The definition is read from the given URI. If
the URI is a local file, Qbox opens and reads it. If the URI is a URL (e.g.
http://www.quantum-simulation.org/examples/species/hydrogen_pbe.xml) Qbox downloads the
species definition from the corresponding web site. The species definition document must conform
to the species XML Schema definition given at http://www.quantum-simulation.org
If the species name is already defined, the definition is replaced with that of the URI argument.
RELATED INFORMATION
list_species, atom
status
NAME
status --print status of the current sample
SYNOPSIS
status
DESCRIPTION
The status command prints a brief summary of the characteristics of the current sample.
RELATED INFORMATION
strain
NAME
strain –apply strain on the system
SYNOPSIS
strain [-atomsonly] [-inverse] uxx uyy uzz uxy uyz uxz
DESCRIPTION
The strain command modifies the shape of the unit cell and modifies the atomic positions to impose
a strain defined by the components of the symmetric strain tensor u. Using the -inverse flag causes
the inverse transformation to be applied. Using -atomsonly changes the postitions of atoms without
affecting the unit cell
RELATED INFORMATION
torsion
NAME
torsion --print the value of the torsion angle (dihedral) defined by the positions of four atoms
SYNOPSIS
torsion [-pbc] atom1 atom2 atom3 atom4
DESCRIPTION
The torsion command prints the value of the angle (dihedral) defined by the four atoms given as
arguments. The names atom1, atom2 atom3 and atom4 must refer to the names of atoms currently
defined in the sample. If the -pbc option is used, the positions of the atoms are interpreted as those
of the nearest atom replica, taking into account periodic boundary conditions.
RELATED INFORMATION
list_atoms, angle, distance
! (shell escape)
NAME
! (shell escape) --execute a Unix command from withing Qbox
SYNOPSIS
! command [arguments]
DESCRIPTION
The ! command executes the command given as an argument in a Unix shell.
RELATED INFORMATION
6 Qbox variables
alpha_PBE0
NAME
alpha_PBE0 –coefficient of Hartree-Fock exchange in the PBE0 xc functional
DESCRIPTION
The alpha_PBE0 variable defines the coefficient multiplying the Hartree-Fock exchange energy in
the PBE0 exchange-correlation functional. The default value is 0.25.
ALLOWED VALUES
non-negative real numbers
RELATED INFORMATION
xc
atoms_dyn
NAME
atoms_dyn --atom dynamics control variable
DESCRIPTION
The atoms_dyn variable determines the algorithm used to update atomic positions during a
simulation. The following values are allowed:
● LOCKED: Ionic forces are not computed and atomic positions are not updated. This is the
default.
● SD: Steepest Descent. Ionic forces are computed and atomic positions are updated using the
steepest descent algorithm
2
 t dt = R
 t dt F
 t 
R
m
where F is the force, m is the ionic mass and dt is the time step (see variable dt).
● SDA: Steepest Descent with Acceleration. A line minimization algorithm is used to find a
minimum satisfying the Wolfe conditions before changing the descent direction. Using this
algorithm requires a full calculation of the electronic ground state at each ionic step, i.e. nitscf >
1 in the run command.
● CG: Conjugate Gradient. A line minimization algorithm is used to find a minimum satisfying
the Wolfe conditions before changing the descent direction. The Polak-Ribiere formula is used
to update descent directions. Using this algorithm requires a full calculation of the electronic
ground state at each ionic step, i.e. nitscf > 1 in the run command. Using this algorithm requires
a full calculation of the electronic ground state at each ionic step, i.e. nitscf > 1 in the run
command.
● MD: Molecular dynamics. Ionic forces are computed and ionic positions are updated using the
Verlet algorithm
2

 t− R
 t −dt  dt 
R tdt =2 R
F t
m
●
This algorithm can be used to perform either Born-Oppenheimer molecular dynamics (using
nitscf > 1 in the run command) or Car-Parrinello molecular dynamics (nitscf=1). See also the
wf_dyn variable.
BMD: Blocked Molecular dynamics. This algorithm updates ionic positions according to the
MD algorithm (Verlet), but velocities are reset to zero every time the total energy increases.
This algorithm is used to optimize geometry. It requires a full calculation of the electronic
ground state at each ionic step, i.e. nitscf > 1 in the run command.
ALLOWED VALUES
LOCKED, SD, SDA, CG, MD, BMD
RELATED INFORMATION
dt
blHF
NAME
blHF –bisection levels for Hartree-Fock exchange computation
DESCRIPTION
The blHF variable consists of three integer values lx ly lz that specify the number of recursive levels
of bisection that must be perfomed on wave functions in the x, y, and z directions when computing
the Hartree-Fock exchange energy. The values of blHF are only used if the variable btHF is nonzero.
ALLOWED VALUES
positive integers
RELATED INFORMATION
btHF, bisection
btHF
NAME
btHF –bisection threshold for Hartree-Fock exchange computation
DESCRIPTION
The btHF variable defines the threshold used in the recursive bisection perfomed on wave functions
when computing the Hartree-Fock exchange energy. If btHF is zero, no bisection is performed
during Hartree-Fock exchange calculations. The default value of btHF is zero.
ALLOWED VALUES
floating point numbers in [0,1]
RELATED INFORMATION
blHF, bisection
cell
NAME
cell --unit cell parameters
DESCRIPTION
The cell variable contains the coordinates of the three lattice vectors a⃗1, a⃗2, a⃗3 defining the unit
cell. The unit cell is defined using the set command with the following arguments
set cell a1x a1y a1z a2x a2y a2z a3x a3y a3z
The lattice vectors a⃗1, a⃗2, a⃗3 form the columns of the 3x3 lattice parameter matrix A
a 11 a12 a 13
A= a 21 a22 a 32
a 31 a32 a 33
The default value of all cell parameters is zero.
(
)
ALLOWED VALUES
positive real numbers
RELATED INFORMATION
ref_cell
cell_dyn
NAME
cell_dyn --cell dynamics control variable
DESCRIPTION
The cell_dyn variable determines the algorithm used to update the unit cell during a simulation. The
following values are allowed:
● LOCKED: The unit cell is not updated. This is the default.
● SD: Steepest Descent. The unit cell is updated using the computed stress tensor and the steepest
descent algorithm
dt 2
a ij ( t+dt )=a ij (t )+ Ω ( σ ( t )−σ ext (t ) ) A( t )
mΩ
where σ (t ) is the stress tensor, σ ext (t ) is the externally applied stress (variable ext_stress),
Ω is the volume of the unit cell, mΩ is the mass of the unit cell (variable cell_mass), A is
the 3x3 lattice parameter matrix (see cell variable) and dt is the time step (variable dt).
● CG: Conjugate Gradient. The unit cell and the atomic positions are updated using the computed
stress tensor and the atomic forces using a conjugate gradient algorithm. Note that both the unit
cell and atomic positions are optmized simultaneously independently of the value of
atoms_dyn.
ALLOWED VALUES
LOCKED, SD, CG
RELATED INFORMATION
cell, ref_cell, cell_lock
cell_lock
NAME
cell_lock --cell dynamics constraints control variable
DESCRIPTION
The cell_lock variable is used to restrict the possible changes of the unit cell parameters. The
allowed values are
● OFF: No restriction on the unit cell parameters are enforced. This is the default.
● A:
The lattice vector a⃗1 is fixed.
● B:
The lattice vector a⃗2 is fixed.
● C:
The lattice vector a3 is fixed.
● AB:
The lattice vectors a1 and a2 are fixed.
● AC:
The lattice vectors a1 and a3 are fixed.
● BC:
The lattice vectors a2 and a3 are fixed.
● ABC: All lattice vectors are fixed. This is equivalent to cell_dyn = LOCKED.
● S:
The shape of the unit cell is preserved. Lattice vectors can change length but not
direction.
● AS:
The lattice vector a1 is fixed and the shape of the unit cell is preserved.
● BS:
The lattice vector a2 is fixed and the shape of the unit cell is preserved.
● CS:
The lattice vector a3 is fixed and the shape of the unit cell is preserved.
● ABS: The lattice vectors a1 and a2 are fixed and the shape of the unit cell is preserved.
3 are fixed and the shape of the unit cell is preserved.
● ACS: The lattice vectors a1 and a
a

a
● BCS: The lattice vectors
2 and 3 are fixed and the shape of the unit cell is preserved.
● R:
The aspect ratio of the unit cell is preserved. All lattice vectors are rescaled by the
same constant.
ALLOWED VALUES
OFF, A, B, C, AB, AC, BC, ABC, S, AS, BS, CS, ABS, ACS, BCS, R
RELATED INFORMATION
cell, cell_dyn, cell_mass
cell_mass
NAME
cell_mass --mass of the unit cell
DESCRIPTION
The cell_mass variable is the mass of the unit cell in atomic units (in which the mass of a carbon
atom is 12.0). The default value is 10000.
ALLOWED VALUES
positive real values
RELATED INFORMATION
cell, cell_dyn
charge_mix_coeff
NAME
charge_mix_coeff --charge density mixing coefficient
DESCRIPTION
The charge density mixing coefficient is used to update the electronic charge density during selfconsistent iterations (see charge_mix_ndim). The default value is 0.5. Smaller values can be used to
accelerate the convergence of self-consistent iterations in metallic systems.
ALLOWED VALUES
real values in the interval [0,1]
RELATED INFORMATION
charge_mix_rcut, charge_mix_ndim
charge_mix_ndim
NAME
charge_mix_ndim –dimension of Anderson acceleration of charge mixing
DESCRIPTION
The charge_mix_ndim parameter n determines how many previous charge density corrections are
used in the Anderson acceleration of the charge mixing scheme. The new input charge density is
computed according to
ink1 = f
where  is the charge mixing coefficient (charge_mix_coeff) and f is the least-squares
residual in the subspace spanned by the n previous charge density corrections
n
f =  ∑ i  
 k
i=1
k 
 k−i
k 
k 
 k
−  
where   =out −in is the difference between the output and input charge density of the self-
consistent iteration k, and
n
=in ∑ i in −in 
 k
 k−i
k
i=1
2
The coefficients i are chosen so as to minimize ∥f ∥2 in a row-weighted least squares sense.
The weight used in the LS calculation is the Kerker screening function
2
2
G q0
w G =
2
G
where q0=2 / r c and r c is the charge mixing cutoff radius (charge_mix_rcut).
The default value of n is 3.
SPECIAL VALUES
 k 1
Using n=0 leads to simple mixing: in
k
 k
 k
=in  out −in 
ALLOWED VALUES
non-negative integers
RELATED INFORMATION
charge_mix_rcut, charge_mix_coeff
charge_mix_rcut
NAME
charge_mix_rcut --charge mixing cutoff radius
DESCRIPTION
The charge_mix_rcut variable is used to define the range of the Coulomb interaction in the Kerker
screening function used in the charge density mixing scheme (see charge_mix_ndim).
The default value of charge_mix_rcut is 10 a.u.
If charge_mix_rcut is set to zero, no screening is used.
ALLOWED VALUES
positive real numbers
RELATED INFORMATION
charge_mix_ndim , charge_mix_ndim
debug
NAME
debug --debug parameters
DESCRIPTION
The debug variable is used to pass debug parameters to Qbox. It is not intended for normal use.
ALLOWED VALUES
character strings
RELATED INFORMATION
dt
NAME
dt --simulation time step
DESCRIPTION
The dt variable is the simulation time step in atomic units of time (1 a.u. of time = 0.02418885 fs).
The default value is 3 a.u.
ALLOWED VALUES
non-negative real numbers
RELATED INFORMATION
atoms_dyn, wf_dyn, cell_dyn
ecut
NAME
ecut --plane-wave basis energy cutoff
DESCRIPTION
The ecut variable defines the size of the plane wave basis used to define the electronic
wavefunctions. It must given in Rydberg units. The wavefunction plane wave basis consists of all
plane waves having a kinetic energy smaller than E cut . The charge density and the total potential
are described using a larger basis set that includes all plane waves with a kinetic energy smaller than
4 E cut . The default value of ecut is zero, in which case the plane wave basis contains one basis
function--the plane wave of wavevector G=0 .
ALLOWED VALUES
non-negative real numbers
RELATED INFORMATION
ecutprec
NAME
ecutprec --preconditioning energy cutoff
DESCRIPTION
The ecutprec variable defines the energy cutoff used in the preconditioner for electronic structure
optimization. Corrections to the electronic wavefunctions are preconditioned in Fourier space using
a diagonal preconditioning matrix K whose elements are defined by
k ij= ij k G 
{
1
1 2
prec
G  E cut
prec
2 E cut 2
k G=
1
1
prec
E
E≥E cut
2
2
The value of ecutprec must be given in Rydberg units. Preconditioning is only used if the wf_dyn
variable is set to either PSD PSDA or JD. If ecutprec = 0, an automatic preconditioner is used. The
default value of ecutprec is zero (automatic preconditioning).
ALLOWED VALUES
non-negative real numbers smaller than or equal to ecut.
RELATED INFORMATION
ecut, wf_dyn
ecuts
NAME
ecuts --energy cutoff for stress confinement potential
DESCRIPTION
The ecuts variable defines the energy cutoff used in a confinement potential in Fourier space. The
confinement potential is used when computing the stress tensor with variable cell size in order to
ensure constant resolution as the unit cell changes size. The confinement energy is
1
E conf = ∑∣cn G∣2 G 2 f G
2 n, G
where
1
f  g=f s 1−
2
s
1expG / 2−E cut / s 
1
f s=2 and  s= .
2
The default value of ecuts is zero, in which case the confinement potential is not used.
For a detailed description of the use of confinement potentials in constant pressure simulations, see
1. P. Focher, G. L. Chiarotti, M. Bernasconi, et al. Structural Phase-Transformations Via 1StPrinciples Simulation, Europhys. Lett. 26 (5): 345-351 (1994).
2. M. Bernasconi, G. L. Chiarotti, P. Focher, et al. First-Principle Constant-Pressure MolecularDynamics, Journal Of Physics And Chemistry Of Solids 56 (3-4): 501-505 (1995).

ALLOWED VALUES

positive real numbers smaller than or equal to ecut
RELATED INFORMATION
stress, cell_dyn
e_field
NAME
e_field --applied electric field (displacement field)
DESCRIPTION
The e_field variable consists of three numbers that define the applied electric field (displacement
⃗ =( D x , D y , D z ) . The field must be given in atomic units (1 Hartree/(electron
field, or induction) D
Bohr) = 5.1422×1011 V/m. The polarization variable must be set to define the algorithm used to
compute the electric dipole and quadrupole in the presence of the applied field.
The default value is zero.
ALLOWED VALUES
real numbers
RELATED INFORMATION
polarization
emass
NAME
emass --fictitious electronic mass for Car-Parrinello simulations
DESCRIPTION
The emass variable defines the fictitious electronic mass used in Car-Parrinello simulations. The
default value is zero, in which case the fictitious electronic mass used in the calculation is
2
me =2 E cut dt . The value of emass is only relevant if the variable wf_dyn is set to MD (i.e. if the
wave function dynamics is Car-Parrinello). It is ignored otherwise.
ALLOWED VALUES
positive real values
RELATED INFORMATION
wf_dyn
ext_stress
NAME
ext_stress --external stress
DESCRIPTION
The ext_stress variable determines the value of the externally applied stress. The ext_stress variable
must be set using the following syntax
set ext_stress σ xx σ yy σ zz σ xy σ yz σ xz
where the values of the elements of the stress tensor must be given in GPa units. The external stress
can be positive or negative. The default value is zero.
ALLOWED VALUES
real numbers
RELATED INFORMATION
stress
fermi_temp
NAME
fermi_temp --Fermi temperature for fractionally occupied states
DESCRIPTION
The fermi_temp variable determines the value of the Fermi temperature used in the calculation of
occupation factors for fractionally occupied states. The value must be given in Kelvin. The default
value is zero.
ALLOWED VALUES
non-negative real numbers
RELATED INFORMATION
nempty
iter_cmd
NAME
iter_cmd --command or script to be executed every iter_cmd_period ionic steps
DESCRIPTION
The iter_cmd variable defines a command or script that is executed every iter_cmd_period ionic
steps. If a single command must be executed, the full command (with arguments) can be used as the
value of iter_cmd. If multiple commands are used, they must be written in a local script file, and the
name of the script is used as the value of iter_cmd.
ALLOWED VALUES
string
RELATED INFORMATION
iter_cmd_period
iter_cmd_period
NAME
iter_cmd_period --number of ionic steps between executions of iter_cmd
DESCRIPTION
The iter_cmd_period variable defines the number of ionic steps that separate successive executions
of the command (or script) defined by iter_cmd. The default value is 1.
ALLOWED VALUES
positive integers
RELATED INFORMATION
iter_cmd
nempty
NAME
nempty --number of empty electronic states
DESCRIPTION
The nempty variable determines the number of electronic states that are included in the calculation
in addition to the number of states needed to accomodate the total number of electrons. If nempty is
non-zero, the eigenvalues and eigenvectors of the Kohn-Sham hamiltonian are computed at each
electronic iteration and the charge density is recomputed from the eigenvectors using a Fermi
distribution. The default value is of nempty is zero.
ALLOWED VALUES
non-negative integers
RELATED INFORMATION
fermi_temp
net_charge
NAME
net_charge --net charge of the system
DESCRIPTION
The net_charge variable is used to control the total amount of electronic charge in the calculation. If
net_charge = 0, the total number of electrons is determined from the sum of the valence charges
given in the species definition files and the system is neutral. If net_charge = -1, an extra electron is
added to the system. If net_charge = 1, an electron is removed from the system. The default value is
zero.
ALLOWED VALUES
integers
RELATED INFORMATION
nrowmax
NAME
nrowmax --maximum number of process grid rows
DESCRIPTION
The nrowmax variable determines the shape of the process grid used in parallel calculations. It is
used to optimize performance when large numbers of parallel tasks are used. The default value is 32.
ALLOWED VALUES
positive integers
RELATED INFORMATION
nspin
NAME
nspin --number of spin degrees of freedom
DESCRIPTION
The nspin variable is used to determine the number of spin components of the wave function. The
default value is 1.
ALLOWED VALUES
1 or 2
RELATED INFORMATION
polarization
NAME
polarization --algorithm used to compute the dipole and quadrupole moments
DESCRIPTION
The polarization variable is used to determine the algorithm used to compute the electric dipole and
quadrupole. The allowed values are
●
●
OFF
MLWF
●
MLWF_REF
●
MLWF_REF_Q
●
BERRY
The dipole and quadrupole are not computed. This is the default.
The electronic dipole is defined as the center of charge of
maximally localized Wannier functions (MLWF) centers.
The electronic dipole is defined as the center of charge of
maximally localized Wannier functions (MLWF) centers with the
refinement correction proposed by M. Stengel and N. Spaldin, Phys.
Rev. B73, 075121 (2006).
The electronic dipole is defined as for MLWF_REF and the
quadrupole moment is computed.
The electronic dipole is computed using the definition based on
the Berry phase as defined by I. Souza et al, Phys. Rev. Lett. 89,
117602 (2002).
The ionic, electronic and total dipole ⃗
d are computed and printed in units of (electron Bohr). Note
that the total dipole is only defined modulo an additive constant multiple of the lattice vectors in a
periodic system. A dipole expressed in (electron Bohr) can be converted to (Debye) using the
relation 1 (electron Bohr) = 2.5417462 (Debye). Conversely, dipoles expressed in (Debye) can be
converted to (electron Bohr) using the relation 1 (Debye) = 0.39343031 (electron Bohr).
⃗ =( D x , D y , D z ) defined by the e_field
If an external field is applied, i.e. the displacement field D
variable is non-zero, the calculation of the electronic ground state takes into account the presence of
the external field. The electric enthalpy is included in the total enthalpy.
The polarizability tensor αij of a molecule is defined as
αij =
δ di
δ Dj
and is defined in units of (Bohr3), δ d i in (electron Bohr), and δ D j in (Hartree/(electron Bohr)).
The polarizability tensor αij of a molecule can be computed using calculations of the total dipole
⃗ =0 .
induced by small changes δ D j around D
The change in dipole δ d i due to a small change in applied field δ D j is computed using the
centered finite difference expression
1
[ d (+δ D j )−d i (−δ D j ) ]
2 i
The polarizability tensor can then be expressed as
δ d i=
αij =
d i (+δ D j )−d i (−δ D j )
2δ D j
The full polarization tensor can be obtained using 6 calculations of the dipole (2 evaluations of
δ d i (δ D j ) in 3 directions). Note that since the polarization due to a finite field includes linear and
higher order terms, this calculation must be repeated with decreasing values of δ D j in order to
obtain an accurate value of the linear polarizability.
In solids, the average polarization (dipole per unit volume) is defined as
d⃗
⃗
P=
Ω
where Ω is the unit cell volume. The susceptibility tensor χ ij and the dielectric tensor ϵ ij are
related by ϵ=I +χ and the polarization is
⃗
⃗ =χ ϵ−1 D=(
⃗ I −ϵ−1 ) D
⃗
P=χ E
A small change in applied field δ D induces a change of polarization δ ⃗
P
⃗
δ⃗
P=( I −ϵ−1)δ D
If a sufficiently large unit cell is used, an estimate of the inverse dielectric tensor can be computed
using the finite-difference expression
δ P i (+δ D j )−δ P i (−δ D j )
2δDj
or, in terms of the dipole moment,
(ϵ−1 )ij =δij −
(ϵ−1 )ij =δij −
δ d i (+δ D j )−δ d i (−δ D j )
.
2Ω δ D j
The quadrupole moment tensor is computed if the MLWF_REF_Q value is used. It is defined as
Q ij =e ∫Ω x i x j ρ( x)d 3 x in units of (e Bohr2). Note that this may differ from other definitions used
in the literature, which may include a factor 1/2 in the above definition. The traceless quadrupole
1
tensor defined as Q −( Tr Q) I is also computed and printed. Some definitions used in the
3
literature include an extra multiplicative factor of 3, or 3/2.
The quadrupole moment is sometimes expressed in units of (Debye Å), related to (e Bohr2) by the
expressions 1 (Debye Å) = 0.743476 (e Bohr2) and 1(e Bohr2) = 1.3450336 (Debye Å) . The NIST
Computational Chemistry Database http://cccbdb.nist.gov provides quadrupole moments of
molecules in (Debye Å). A comparison of Qbox results with NIST values can be made using the
relation:
QNIST (Debye Å) = (3/2) 1.3450336 QQbox (e Bohr2).
Born effective charges are defined as the derivatives of ionic forces with respect to the applied field
δ F αi
Z =
δDj
α
where F i is the ith component of the force on atom α . Born effective charges can be similarly
computed using finite difference expressions.
α
ij
As of release 1.62.3 the calculation of the polarization is only implemented at the Γ point of the
Brillouin zone, for systems having no spin polarization.
ALLOWED VALUES
OFF, MLWF, MLWF_REF, MLWF_REF_Q, BERRY
RELATED INFORMATION
e_field
ref_cell
NAME
ref_cell --reference unit cell
DESCRIPTION
The ref_cell variable determines the size of the reference unit cell. The reference unit cell is used in
constant pressure calculations to ensure constant resolution of the basis set as the unit cell changes
size. The unit cell must always be enclosed in the reference unit cell during a constant pressure
calculation.
ALLOWED VALUES
positive real numbers
RELATED INFORMATION
cell
scf_tol
NAME
scf_tol –tolerance for convergence of SCF iterations
DESCRIPTION
The scf_tol variable determines the energy tolerance criterion for convergence of SCF iterations.
The unit is (a.u.) (Hartree). The default value is zero. The maximum number of SCF iterations is
determined by the second argument of the run command: “run niter nitscf nite”. If scf_tol is set to a
non-zero value and if the energy changes by less than scf_tol in three successive SCF iterations, the
remaining SCF iterations are skipped. If scf_tol is zero, the number of SCF iterations is nitscf.
ALLOWED VALUES
non-negative real numbers
RELATED INFORMATION
run
stress
NAME
stress --stress calculation control variable
DESCRIPTION
The stress variable determines whether the stress tensor is calculated. The possible values are ON
and OFF. The default is OFF.
ALLOWED VALUES
ON, OFF
RELATED INFORMATION
ext_stress, cell_dyn
thermostat
NAME
thermostat --thermostat control variable
DESCRIPTION
The thermostat variable determines what type of thermostat is used for constant temperature
simulations. The choices are
● OFF: No thermostat is used. This is the default.
● SCALING: Scaling of velocities. At each MD step, the velocities of all atoms are rescaled as
v i =v i 1− dt 
where
T −T ref
1
 = tanh


 is the thermostat time constant (variable th_time), T is the instantaneous temperature
computed from the ionic kinetic energy, Tref is the thermostat reference temperature (variable
th_temp), and  is the thermostat temperature width (variable th_width).
● ANDERSEN: Andersen thermostat. The atoms are subjected to random collisions with
particles drawn from a Maxwell distribution of velocities with temperature Tref. The collision
frequency is 1/ where  is given by the variable th_time (see H. C. Andersen, J.
Chem. Phys. 72, 2384 (1980)).
● LOWE: Lowe thermostat. Pairs of atoms are subjected to random collisions with a particle
drawn from a Maxwell distribution of velocities with temperature Tref. The collision
frequency is 1/ where  is given by the variable th_time . The Lowe thermostat is
similar to the Andersen thermostat but conserves total momentum (see C. P. Lowe,
Europhys. Lett. 47, 145 (1999)).
●
BDP: Bussi-Donadio-Parrinello thermostat. The stochastic thermostat described by Bussi,
Donadio and Parrinello in J. Chem. Phys. 126, 014101 (2007) is used. The parameter 
used in the BDP paper is the value of the variable th_time. The value of the variable
th_width is ignored. When using the BDP thermostat, the value of <econst> printed on
output corresponds to the conserved energy described in the above paper.
ALLOWED VALUES
OFF, SCALING, ANDERSON, LOWE, BDP
RELATED INFORMATION
th_temp, th_time, th_width,
th_temp
NAME
th_temp --thermostat reference temperature
DESCRIPTION
The th_temp variable determines the thermostat reference temperature. The default is zero. See
thermostat.
ALLOWED VALUES
non-negative real numbers
RELATED INFORMATION
th_time, th_width, thermostat
th_time
NAME
th_time --thermostat time constant
DESCRIPTION
The th_time variable determines the thermostat time constant. The time constant is a measure of the
time over which the thermostat adjusts the temperature. See thermostat for details. The value of
th_time must be given in atomic units of time. The default value is 5000 a.u. (~ 120 fs).
ALLOWED VALUES
positive real numbers
RELATED INFORMATION
th_temp, th_width, thermostat
th_width
NAME
th_width --thermostat temperature window
DESCRIPTION
The th_width determines the value of the thermostat temperature width. See thermostat details. The
value of th_width must be given in Kelvin units. The default value is 100 K.
ALLOWED VALUES
positive real numbers
RELATED INFORMATION
th_temp, th_time, thermostat
wf_diag
NAME
wf_diag --diagonalization control variable
DESCRIPTION
The wf_diag variable determines whether eigenvectors and/or eigenvalues of the hamiltonian are
computed after each optimization of the electronic structure. The choices are
● T: True. Eigenvalues and eigenvectors are computed. Eigenvalues are printed on output in
eV units.
● F: False. Eigenvalues and eigenvectors are not computed. This is the default.
● EIGVAL: Eigenvalues only. The eigenvalues are computed and printed, but eigenvectors are
not computed.
● MLWF: Maximally localized Wannier Functions (MLWFs) are computed.
● MLWFC: The position of MLWF centers is computed and printed but MLWFs are not
computed.
If empty states are added to the calculation (variable nempty > 0) the eigenvalues and
eigenvectors are always computed.
ALLOWED VALUES
T, F, EIGVAL,MLWF,MLWFC
RELATED INFORMATION
wf_dyn
NAME
wf_dyn –wave function dynamics control variable
DESCRIPTION
The wf_dyn variable determines which algorithm is used to update the wave functions during
electronic structure optimization. The choices are
●
SD: Steepest Descent. This the default. Wavefunctions are updated as follows:
= k − H  k
k 1

where
{
1
2 E cut
=
dt 2
me
me=0
me0
and me is the fictitious electronic mass (variable emass). By default, me=0. (Note that the SD
algorithm is very inefficient and is not used in practice. It is provided for debugging purposes).
● PSD: Preconditioned Steepest Descent. Wavefunctions are updated as follows:
 k 1 = k − K P ⊥ H  k
where K is a preconditioning matrix
k ij= ij k G
{
1
1 2
G E prec
cut
prec
2 E cut 2
k G=
1
1
prec
E
E≥ E cut
2
2
and P ⊥ =I −∑i ∣ i 〉〈  i∣ is a projector on the orthogonal complement of the subspace spanned by
prec
all wavefunctions. The preconditioning matrix depends on the value of E cut (variable ecutprec).
● PSDA:Preconditioned Steepest Descent with Anderson acceleration. Wavefunctions are
updated as with the PSD option, and convergence is accelerated by the Anderson scheme (D. G.
Anderson, JACM 12, No 4, pp. 547-560 (1965)).
● JD: Jacobi-Davidson. Wavefunctions are updated using a preconditioned Jacobi-Davidson
algorithm.
● MD: Molecular Dynamics. Wavefunctions are updated using the Car-Parrinello scheme
dt 2
 ki 1 =2 ki  − k−1
−
H  ki  ∑ j  ij  k
i
j
me
where holonomic constraints are used to enforce orthogonality.
● LOCKED. Wavefunctions are not updated.
ALLOWED VALUES
SD, PSD, PSDA, JD, MD, LOCKED
RELATED INFORMATION
ecutprec
xc
NAME
xc --exchange-correlation functional control variable
DESCRIPTION
The xc variable determines which exchange-correlation functional is used in the electronic structure
calculation. The choices are
● LDA: Local Density Approximation, Ceperley-Alder data. This is the default.
●
●
●
●
VWN: Local Density Approximation, parameterized by Vosko, Wilk and Nusair.
PBE: Perdew-Burke-Ernzerhof GGA functional.
PBE0: Hybrid density functional [C. Adamo and V. Barone, JCP 110, 6158 (1999)].
B3LYP: Three-parameter Becke-Lee-Yang-Parr hybrid density functional.
ALLOWED VALUES
LDA, VWN, PBE, PBE0, B3LYP
RELATED INFORMATION
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