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fireballtg_file_formats [2009/11/01 10:46]
admin 		fireballtg_file_formats [2009/11/01 11:12]
admin
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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''​**.  
 +There is a list of sections: 
 +  * OPTIONS 
 +  * OUTPUTS 
 +  * QUENCH 
 +  * MESH 
 +  * TDS
  
-        iharris ​= 0 +====== ​SECTION: ​ OPTIONS ​======
-        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 ====== +  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 
 +  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.txt · Last modified: 2018/03/08 15:40 (external edit)

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