1# 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 2# SMTBQ parameter for Al-Al interaction. 3# Edited by N. Salles Univ. Bourgogne and E. Maras from Aalto Univ. 4# year: 2014 5# ========================================================================= 6' Nombre.de.type.d.atome..........:' 1 7' ====== atomic parameters ======= ' 8' Cation.de.l.oxyde..Stoechio.....:' 'Al' 1 9' Qform.....masse.................:' 3.0 26.98 10' Param.QEq.(ne,.Chi,.J,.R_eff)...:' 3 1.19258 11.05345 0.57701 11' Nbre.d.etats.partage.par.cation.:' 3 12' ===== potential Parameter ======' 13' Atom1..atom2..potential..mode....' 'Al' 'Al' 'second_moment' 'metal' 14' Potentiel.Cat-Ox.(A,.p,.Ksi,.q).:' 0.1221 8.612 1.316 2.516 15' Pot..Cat-Ox.(rc1,.rc2,.r0).Iota.:' 5.6 7.0 2.863 2.0 16' ======== Parametre tab ========= ' 17' Rcoul...........................:' 11.1714 18' rmin...dr.......................:' 1.18845 0.001 19' ======== IFQM Parameter ======== ' 20' Frenquency.Q.resolution..........' 0 21' loopmax.-.precision..............' 5000 0.0002 22' ==== Coordination parameters ====' 23' .r1n................r2n..........' 2.5 3.2 24' ========== QInitMode ========= ' 25' QInitMode....QInit(if.needed)....' 'false' 0.0 26' ======== Mode for QEq ======== ' 27' mode(see.end.of.this.file.)......' 'QEqAllParallel' 28' parameters.for.mode..............' 29' ========== Verbose ============ ' 30' Verbose(true.or.false)...........' 'false' 31' Print.Energy.components..........' 'false' 300.0 32' Print.electroneg...components....' 'false' 300.0 33# =========================== END's parameters ========================= 34 35