Nanosurf Lab

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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''**. 
If more than one section with the same name is defined only the first listed instance is considered.
List of the active sections:
  * OPTIONS
  * OUTPUTS
  * QUENCH
  * MESH
  * TDS

A detail list of variables of the each section follows bellow:
====== 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
  ialgmix = 1
  sigmatol = 1.0E-8
  tempfe = 100.0d0
  rescal = 1.0
  itdse = 0
  ibias = 0
  rescal = 1.0d0
  xyz2line = 1
  imdet = 0
  nddt = 1000
  fdataLocation = './Fdata'

====== 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.
Nanosurf Lab

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