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 AlO interaction with a limit length 'rc2sm=dc2**2'. 3# Edited by N. Salles from Univ Bourgogne and E. Maras from Aalto Univ. 4# 5# Presentation atom : nature 6# q, qmin, qmax, masse 7# parameter QEq : Chi, J, R_eff 8# Parameter SM : A, p, Ksi, q 9# CutOff SM : dc1, dc2, r0 10# ========================================================================= 11# -------------------------- Begin's parameters --------------------------- 12' Number.of.atoms.type............:' 2 13' ====== atomic parameters ======= ' 14' 1st.element.(Oxygen).Stoechio...:' 'O' 3 15' Qform.....mass..................:' -2.0 16.00 16' Param.QEq.(ne,.Chi0,.JiO).......:' 2 6.57 10.22 17' coordBB.coordB.coordS.rBB.rB.rS.:' 6. 4. 3.00 0.529 0.529 0.529 18' Number.of.shared.state.by.ions..:' 3 19' -------------------------------- ' 20' 2nd.element.(metal).Stoechio....:' 'Al' 2 21' Qform.....mass..................:' 3.0 26.98 22' Param.QEq.(ne,.Chi0,.Ji0,.R_eff):' 3 1.19009 11.1903 0.56619 23' Number.of.shared.state.by.ions..:' 4 24' ===== potential Parameter ======' 25' Atom1..atom2..potential..mode....' 'Al' 'O' 'second_moment' 'oxide' 26' Pot.CatOx.(A,.p,.Ksi(ref=O),.q).:' 0.18176 8.80041 0.26044 1.58851 27' Pot..Cat-Ox.(rc1,.rc2,.r0)......:' 4. 5.6 1.91 28' -------------------------------- ' 29' atom1..atom2..potential..........' 'O' 'O' 'buck' 30' Potentiel.O-O...(C,.Rho)........:' 580.440 0.3540 31' ======== Parametre tab ========= ' 32' Rcoul=a*rc(SMASH)...............:' 11.1714 33' rmin...dr.......................:' 1.18845 0.001 34' ======== IFQM Parameter ======== ' 35' Nevery.charge.calculation........' 1 36' loopmax....precision.............' 7000 0.000001 37' ==== Coordination parameters ====' 38' .r1n................r2n..........' 2.5 3.2 39' ========== QInitMode ========= ' 40' QInitMode....QInit(if.needed)....' 'false' -1.8 41' ======== Mode for QEq ======== ' 42' mode(see.end.of.this.file.)......' 'QEqAll' 43' parameters.for.mode..............' 44' ========== Verbose ============ ' 45' Verbose(true.or.false)...........' 'false' 46' Print.Energy.components..........' 'false' 300.0 47' Print.electroneg...components....' 'false' 300.0 48# =========================== FIN des parametres ========================= 49 50#Possible QInit modes 51# true (then initialize all the oxygen charges to QOxInit and set the cation charge in order to keep the charge balance (neutrality of the box) 52#any other name would lead to either 0 charges or charge read from the lammps atomic position file 53#Possible QEq modes | parameters 54# QEqAll | no parameters 55# QEqAllParallel | no parameters 56# Surface | zlim (QEq only for z>zlim) 57