Nanosurf Lab

User Tools

Site Tools

Trace:
fireballtg_file_formats

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Next revision 		Previous revision
Next revision Both sides next revision
fireballtg_file_formats [2009/11/01 10:57]
admin 		fireballtg_file_formats [2011/02/18 13:13]
127.0.0.1 external edit
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 19: Line 29:
   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
  
-====== 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.txt · Last modified: 2018/03/08 15:40 (external edit)

Page Tools

Except where otherwise noted, content on this wiki is licensed under the following license: CC Attribution-Noncommercial-Share Alike 4.0 International
CC Attribution-Noncommercial-Share Alike 4.0 International Donate Powered by PHP Valid HTML5 Valid CSS Driven by DokuWiki