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fireballtg_file_formats [2009/11/01 10:57] admin |
fireballtg_file_formats [2011/02/18 13:13] 127.0.0.1 external edit |
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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 | ||
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. |