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fireballtg_file_formats

This is an old revision of the document!


Here you can find a list of parameters defined in fireball.in file and their default settings

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 (:) = 0.0d0

fireballtg_file_formats.1257069452.txt.gz · Last modified: 2011/02/18 13:14 (external edit)