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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. |