PARAMETERS

fireball.in parameters reference

OPTION

fdatalocation
Path to Fdata. Default is ‘./Fdata’.
basisfile
Default is ‘input.bas’.
lvsfile
Default is ‘input.lvs’.
kptpreference
Default is ‘input.kpts’.
acfile
Default is ‘ac.dat’.
xvfile
Default is ‘xv.dat’.
iharris
idogs
ihubbard
ihorsfield
imcweda
iks
igsn
iquench
Allows for free dynamics or quenching.
= 0 Free dynamics.
= -1 Dynamical quenching.
icluster
= 0 Periodic calculation.
= 1
qstate
dt
Time step in fs. Default is 0.5.
nstepi
Continue the simulation from the time step nstepi.
nstepf
Final time step of the simulation. The number of time steps performed in the
simulation is nstepf - nstepi.
T_initial
Initial “temperature” of the system in Kelvin. This option gives random
initial velocities to the atoms, according to a Boltzmann distribution for
that temperature.
T_final
iensemble
= 0 NVE ensemble. Use this option for doiung quenching (iquench = -1).
= 1 Use this option for constant temperature simulations.
rescal
Recalculates the .bas, .lvs and .kpts input files according to a
scaling factor. The coordinates of the .bas and .lvs files are
multiplied by this factor, while the coordinates for the kpoints of the
.kpts file are divided by this factor.
iqout
Charge projection method. Default is
= 1 Use
= 2 Use
= 4 Use Mulliken-Dipole charge projection
= 7 Use Mulliken-Dipole-Preserving charge projection
ifixcharge
= 0
= 1 Use this option to fix the charges (no selfconsistency). The charges
are read from the CHARGES file, generated from a previous selfconsistent
calculation. This option is necessary when you are doing a band-structure
calculation.
ifixneigh
iumbrella
ibarrier
ivdw
iimage
idynmat
= 0
= 1 Calculate the dynamic matrx. It is also required a file named
dyn.optional with the following structure:
0.02                 displacement
1 1 1                dimensions x y z: 1=YES 0=NO
filephi              dynamic matrix output filename
.false.              read the list of atoms that move: .false. or .true.
iharmonic
iconstraints()
iendtemp
ineb
itrans
max_scf_iterations
bmix
ialgmix
sigmatol
tempfe
itdse
ibias
xyz2line
imdet
nddt

OUTPUT

iwrtxyz
= 0
= 1 Writes out the answer.xyz file with the atomic coordinates during
the simulation.
iwrteigen
= 0
= 1 Writes out the eigen.dat file with the energy levels (eigenvalues)
at the end of the simulation. The eigenvalues are also written out in the
main output file in each time step.
iwrtefermi
= 0
= 1 Writes out the information regarding the occupation of the energy
levels in the main output.
iwrtcdcoefs
= 0
= 1 Writes out the coefficients of the wavefunctions C_i, mu.
iwrtcharges
= 0
= 1
iwrtdensity
= 0
= 1 Writes out the the density matrix in the main output.
iwrtfpieces
= 0
= 1 Writes out the pieces of the force.
iwrthampiece
= 0
= 1 Writes out the pirces of the hamiltonian.
iwrtcomponents
= 0
= 1
iwrtneigh
= 0
= 1
iwrtneigh_com
= 0
= 1
iwrtdos
= 0
= 1 Writes out DOS, dos.optional needed.
iwrthop
= 0
= 1
iwrtatom
= 0
= 1
iwrtpop
= 0
= 1
iwrtHS
= 0
= 1
iwrtvel
= 0
= 1
iwrtden
= 0
= 1
iwrtewf
= 0
= 1 Writes out the wavefunction in .ppm (2D) or .xsf format (3D).
iwrtxsf
= 0
= 1 Writes out the density and potential on a grid in .xsf format.
idensimport
iwrtpsit
= 0
= 1
iwrtqt
= 0
= 1
iwrtdipole
iwrtexcit
= 0
= 1 Writes out the optical transition matrix elements by Fermi Golden
rule.
iwrtkvaziband
Experimental, not finished!
= 0
= 1 Project the bandstructure of finite system using atomic orbitals.

QUENCH

energytol
in eV
forcetol
in eV/A
T_want
in K
taurelax

MESH

Ecut
iewform
npbands
ewfewin_min
ewfewin_max
ifixg0
g0

TD

netime
Number of electron time steps within one MD step.
nexcite
Number of excitations.
idelec
hoccup
eband
np2es
isp2es