fireballtg_file_formats
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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. | ||
fireballtg_file_formats.txt ยท Last modified: 2018/03/08 15:40 (external edit)
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