# DATE: 2015-10-22 CONTRIBUTOR: Nicolas Salles, nsalles@laas.fr CITATION: N. Salles, O. Politano, E. Amzallag and R. Tetot, Comput. Mater. Sci. 111 (2016) 181-189 # SMTBQ parameter for Al-Al interaction. # Edited by N. Salles Univ. Bourgogne and E. Maras from Aalto Univ. # year: 2014 # ========================================================================= ' Nombre.de.type.d.atome..........:' 1 ' ====== atomic parameters ======= ' ' Cation.de.l.oxyde..Stoechio.....:' 'Al' 1 ' Qform.....masse.................:' 3.0 26.98 ' Param.QEq.(ne,.Chi,.J,.R_eff)...:' 3 1.19258 11.05345 0.57701 ' Nbre.d.etats.partage.par.cation.:' 3 ' ===== potential Parameter ======' ' Atom1..atom2..potential..mode....' 'Al' 'Al' 'second_moment' 'metal' ' Potentiel.Cat-Ox.(A,.p,.Ksi,.q).:' 0.1221 8.612 1.316 2.516 ' Pot..Cat-Ox.(rc1,.rc2,.r0).Iota.:' 5.6 7.0 2.863 2.0 ' ======== Parametre tab ========= ' ' Rcoul...........................:' 11.1714 ' rmin...dr.......................:' 1.18845 0.001 ' ======== IFQM Parameter ======== ' ' Frenquency.Q.resolution..........' 0 ' loopmax.-.precision..............' 5000 0.0002 ' ==== Coordination parameters ====' ' .r1n................r2n..........' 2.5 3.2 ' ========== QInitMode ========= ' ' QInitMode....QInit(if.needed)....' 'false' 0.0 ' ======== Mode for QEq ======== ' ' mode(see.end.of.this.file.)......' 'QEqAllParallel' ' parameters.for.mode..............' ' ========== Verbose ============ ' ' Verbose(true.or.false)...........' 'false' ' Print.Energy.components..........' 'false' 300.0 ' Print.electroneg...components....' 'false' 300.0 # =========================== END's parameters =========================