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fireballtg_file_formats

This is an old revision of the document!


Here you can find a list of parameters defined in fireball.in file and their default settings Begin of each section is defined by a line containing &NAMELIST and ended by a line containing a string &END. There is a list of sections:

  • OPTIONS
  • OUTPUTS
  • QUENCH
  • MESH
  • TDS

SECTION: OPTIONS

iharris = 0
idogs = 1
ihubbard = 0
ihorsfield = 0
imcweda = 1
iks = 0
igsn = 0
iqout = 1
qstate = 0.0d0
iquench = -1
icluster = 0
iensemble = 0
ifixcharge = 0
ifixneigh = 0
iumbrella = 0
ibarrier = 0
ivdw = 0
iimage = 0
idynmat = 0
iharmonic = 0
iconstraints(1) = 0
iconstraints(2) = 1
iconstraints(3) = 1
iconstraints(4) = 1
iendtemp = 0
ineb = 0
itrans = 0
basisfile = 'input.bas'
lvsfile = 'input.lvs'
kptpreference = 'input.kpts'
acfile = 'ac.dat'
xvfile = 'xv.dat'
nstepi = 1
nstepf = 100
dt = 0.5d0
T_initial = 0.0d0
T_final = 10.0d0
max_scf_iterations = 200
bmix = 0.04d0
sigmatol = 1.0E-8
tempfe = 100.0d0
itdse = 0
ibias = 0
rescal = 1.0d0
xyz2line = 1
imdet = 0
nddt = 1000

SECTION: OUTPUTS

iwrtcdcoefs = 0
iwrtcharges = 0
iwrtdensity = 0
iwrteigen = 0
iwrtefermi = 0
iwrtfpieces = 0
iwrthampiece = 0
iwrtcomponents = 0
iwrtneigh = 0
iwrtneigh_com = 0
iwrtxyz = 0
iwrtdos = 0
iwrthop = 0
iwrtatom = 0
iwrtpop = 0
iwrtHS = 0
iwrtvel = 0
iwrtden = 0
iwrtewf = 0
iwrtxsf = 0
idensimport = 0
iwrtpsit = 0
iwrtqt = 0

SECTION: QUENCH

energytol = 0.0001  [eV]
forcetol  = 0.05    [eV/A]
T_want    = 0.0     [K]
taurelax  = 50.0  

SECTION: MESH

Ecut = 100.0d0
iewform = 2
npbands = 0
ewfewin_min =-30.0d0
ewfewin_max = 10.0d0
ifixg0 = 0
g0(1:3) = 0.0d0

SECTION: TDS

netime = 1000  ! no. of electron time steps within one MD step
nexcite = 0  ! no. of excitations
idelec = 0
hoccup = 0.0d0
eband = 0
np2es = -1
isp2es = .false.
fireballtg_file_formats.1257070348.txt.gz · Last modified: 2011/02/18 13:14 (external edit)