fireballtg_file_formats
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fireballtg_file_formats [2011/02/18 13:13] 127.0.0.1 external edit |
fireballtg_file_formats [2018/03/08 15:40] |
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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 | ||
| - | |||
| - | ====== 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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