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fireballtg_file_formats [2018/03/08 15:40] |
fireballtg_file_formats [2018/03/08 15:40] jesus |
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+ | Here you can find a list of parameters defined in **//fireball.in//** file and their default settings | ||
+ | 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 | ||
+ | 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 | ||
+ | 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: 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. |