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fireballtg_file_formats [2009/11/01 11:00]
admin
fireballtg_file_formats [2018/03/08 15:40] (current)
Line 1: Line 1:
-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
Line 41: Line 51:
   max_scf_iterations = 200   max_scf_iterations = 200
   bmix = 0.04d0   bmix = 0.04d0
 +  ialgmix = 1
   sigmatol = 1.0E-8   sigmatol = 1.0E-8
   tempfe = 100.0d0   tempfe = 100.0d0
 +  rescal = 1.0
   itdse = 0   itdse = 0
   ibias = 0   ibias = 0
Line 49: Line 61:
   imdet = 0   imdet = 0
   nddt = 1000   nddt = 1000
 +  fdataLocation = '​./​Fdata'​
  
-====== SECTION: OUTPUTS ======+====== SECTION: ​ OUTPUTS ======
   iwrtcdcoefs = 0   iwrtcdcoefs = 0
   iwrtcharges = 0   iwrtcharges = 0
Line 75: Line 88:
   iwrtqt = 0   iwrtqt = 0
  
-====== SECTION: QUENCH ======+====== SECTION: ​ QUENCH ======
  
   energytol = 0.0001 ​ [eV]   energytol = 0.0001 ​ [eV]
Line 82: Line 95:
   taurelax ​ = 50.0  ​   taurelax ​ = 50.0  ​
  
-====== SECTION: MESH ======+====== SECTION: ​ MESH ======
  
   Ecut = 100.0d0   Ecut = 100.0d0
Line 92: Line 105:
   g0(1:3) = 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.1257069609.txt.gz · Last modified: 2011/02/18 13:14 (external edit)