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fireballtg_file_formats [2009/11/01 10:57]
admin 		fireballtg_file_formats [2018/03/08 15:40] (current)
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-Here you can find a list of parameters defined in ''​//​fireball.in//​'' ​file and their default settings  +Here you can find a list of parameters defined in **//​fireball.in//​** file and their default settings ​ 
-====== SECTION: OPTIONS ======+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   iharris = 0
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   ibarrier = 0   ibarrier = 0
   ivdw = 0   ivdw = 0
- iimage = 0 +  ​iimage = 0 
- ​idynmat = 0 +  idynmat = 0 
- ​iharmonic = 0 +  iharmonic = 0 
- ​iconstraints(1) = 0 +  iconstraints(1) = 0 
- ​iconstraints(2) = 1 +  iconstraints(2) = 1 
- ​iconstraints(3) = 1 +  iconstraints(3) = 1 
- ​iconstraints(4) = 1 +  iconstraints(4) = 1 
- ​iendtemp = 0 +  iendtemp = 0 
- ineb = 0 +  ineb = 0 
- ​itrans = 0 +  itrans = 0 
- ​basisfile = '​input.bas'​ +  basisfile = '​input.bas'​ 
- ​lvsfile = '​input.lvs'​ +  lvsfile = '​input.lvs'​ 
- ​kptpreference = '​input.kpts'​ +  kptpreference = '​input.kpts'​ 
- ​acfile = '​ac.dat'​ +  acfile = '​ac.dat'​ 
- ​xvfile = '​xv.dat'​ +  xvfile = '​xv.dat'​ 
- ​nstepi = 1 +  nstepi = 1 
- ​nstepf = 100 +  nstepf = 100 
- dt = 0.5d0 +  dt = 0.5d0 
- ​T_initial = 0.0d0 +  T_initial = 0.0d0 
- ​T_final = 10.0d0 +  T_final = 10.0d0 
- ​max_scf_iterations = 200 +  max_scf_iterations = 200 
- bmix = 0.04d0 +  bmix = 0.04d0 
- ​sigmatol = 1.0E-8 +  ​ialgmix = 1 
- ​tempfe = 100.0d0 +  ​sigmatol = 1.0E-8 
- itdse = 0 +  tempfe = 100.0d0 
- ibias = 0 +  ​rescal = 1.0 
- ​rescal = 1.0d0 +  ​itdse = 0 
- ​xyz2line = 1 +  ibias = 0 
- imdet = 0 +  rescal = 1.0d0 
- nddt = 1000+  xyz2line = 1 
 +  imdet = 0 
 +  nddt = 1000 
 +  fdataLocation = '​./​Fdata'​
  
-====== SECTION: OUTPUTS ====== +====== SECTION: ​ OUTPUTS ====== 
- ​iwrtcdcoefs = 0 +  iwrtcdcoefs = 0 
- ​iwrtcharges = 0 +  iwrtcharges = 0 
- ​iwrtdensity = 0 +  iwrtdensity = 0 
- ​iwrteigen = 0 +  iwrteigen = 0 
- ​iwrtefermi = 0 +  iwrtefermi = 0 
- ​iwrtfpieces = 0 +  iwrtfpieces = 0 
- ​iwrthampiece = 0 +  iwrthampiece = 0 
- ​iwrtcomponents = 0 +  iwrtcomponents = 0 
- ​iwrtneigh = 0 +  iwrtneigh = 0 
- ​iwrtneigh_com = 0 +  iwrtneigh_com = 0 
- ​iwrtxyz = 0 +  iwrtxyz = 0 
- ​iwrtdos = 0 +  iwrtdos = 0 
- ​iwrthop = 0 +  iwrthop = 0 
- ​iwrtatom = 0 +  iwrtatom = 0 
- ​iwrtpop = 0 +  iwrtpop = 0 
- ​iwrtHS = 0 +  iwrtHS = 0 
- ​iwrtvel = 0 +  iwrtvel = 0 
- ​iwrtden = 0 +  iwrtden = 0 
- ​iwrtewf = 0 +  iwrtewf = 0 
- ​iwrtxsf = 0 +  iwrtxsf = 0 
- ​idensimport = 0 +  idensimport = 0 
- ​iwrtpsit = 0 +  iwrtpsit = 0 
- ​iwrtqt = 0+  iwrtqt = 0
  
-====== SECTION: QUENCH ======+====== SECTION: ​ QUENCH ======
  
- energytol = 0.0001  ​! eV +  ​energytol = 0.0001  ​[eV] 
- ​forcetol ​ = 0.05    ​! eV/A +  forcetol ​ = 0.05    ​[eV/A] 
- ​T_want ​   = 0.0     ! K +  T_want ​   = 0.0     [K] 
- ​taurelax ​ = 50.0  ​+  taurelax ​ = 50.0  ​
  
-====== SECTION: MESH ======+====== SECTION: ​ MESH ======
  
- Ecut = 100.0d0 +  ​Ecut = 100.0d0 
- ​iewform = 2 +  iewform = 2 
- ​npbands = 0 +  npbands = 0 
- ​ewfewin_min =-30.0d0 +  ewfewin_min =-30.0d0 
- ​ewfewin_max = 10.0d0 +  ewfewin_max = 10.0d0 
- ​ifixg0 = 0 +  ifixg0 = 0 
- g0 (:) = 0.0d0+  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.1257069471.txt.gz · Last modified: 2011/02/18 13:14 (external edit)

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