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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
  
- ​iharris = 0 +A detail list of variables of the each section follows bellow: 
- idogs = 1 +====== ​SECTION: ​ OPTIONS ​======
- ​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 ====== +  iharris ​= 0 
- iwrtcdcoefs ​= 0 +  idogs = 1 
- iwrtcharges ​= 0 +  ihubbard ​= 0 
- iwrtdensity ​= 0 +  ihorsfield ​= 0 
- iwrteigen ​= 0 +  imcweda ​= 1 
- iwrtefermi ​= 0 +  iks = 0 
- iwrtfpieces ​= 0 +  igsn = 0 
- iwrthampiece ​= 0 +  iqout = 1 
- iwrtcomponents ​= 0 +  qstate ​= 0.0d0 
- iwrtneigh ​= 0 +  iquench ​= -1 
- iwrtneigh_com ​= 0 +  ​icluster ​= 0 
- iwrtxyz ​= 0 +  ​iensemble ​= 0 
- iwrtdos ​= 0 +  ​ifixcharge ​= 0 
- iwrthop ​= 0 +  ​ifixneigh ​= 0 
- iwrtatom ​= 0 +  ​iumbrella ​= 0 
- iwrtpop ​= 0 +  ​ibarrier ​= 0 
- iwrtHS ​= 0 +  ​ivdw ​= 0 
- iwrtvel ​= 0 +  ​iimage ​= 0 
- iwrtden ​= 0 +  ​idynmat ​= 0 
- iwrtewf ​= 0 +  ​iharmonic ​= 0 
- iwrtxsf ​= 0 +  ​iconstraints(1) ​= 0 
- idensimport ​= 0 +  ​iconstraints(2) ​= 1 
- iwrtpsit ​= 0 +  ​iconstraints(3) ​= 1 
- iwrtqt ​= 0+  ​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: ​QUENCH ​======+====== 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
  
- ​energytol ​= 0.0001 ​ ! eV +====== SECTION: ​ QUENCH ======
- ​forcetol  ​= 0.05    ! eV/A +
- ​T_want ​   ​= 0.0     ! K +
- ​taurelax  ​= 50.0  +
  
-====== SECTION: MESH ======+  energytol ​= 0.0001 ​ [eV] 
 +  forcetol  ​= 0.05    [eV/A] 
 +  T_want ​   ​= 0.0     [K] 
 +  taurelax  ​= 50.0  ​
  
- ​Ecut ​= 100.0d0 +====== ​SECTION:  MESH ======
- ​iewform ​= 2 +
- ​npbands ​= 0 +
- ​ewfewin_min ​=-30.0d0 +
- ​ewfewin_max ​= 10.0d0 +
- ​ifixg0 ​= 0 +
- g0 (:) = 0.0d0+
  
 +  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.1257069439.txt.gz · Last modified: 2011/02/18 13:14 (external edit)

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