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fireballtg_file_formats [2009/11/01 11:05] admin |
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''**. | ||
- | There is a list of sections: | ||
- | |||
- | ====== 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 | ||
- | sigmatol = 1.0E-8 | ||
- | tempfe = 100.0d0 | ||
- | 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 | ||
- | |||