fireballtg_file_formats
Table of Contents
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 · Last modified: 2018/03/08 15:40 (external edit)
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