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lammps/examples/USER/smtbq/ffield.smtbq.Al2O3
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# 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 AlO interaction with a limit length 'rc2sm=dc2**2'.
# Edited by N. Salles from Univ Bourgogne and E. Maras from Aalto Univ.
#
# Presentation atom : nature
# q, qmin, qmax, masse
# parameter QEq : Chi, J, R_eff
# Parameter SM : A, p, Ksi, q
# CutOff SM : dc1, dc2, r0
# =========================================================================
# -------------------------- Begin's parameters ---------------------------
' Number.of.atoms.type............:' 2
' ====== atomic parameters ======= '
' 1st.element.(Oxygen).Stoechio...:' 'O' 3
' Qform.....mass..................:' -2.0 16.00
' Param.QEq.(ne,.Chi0,.JiO).......:' 2 6.57 10.22
' coordBB.coordB.coordS.rBB.rB.rS.:' 6. 4. 3.00 0.529 0.529 0.529
' Number.of.shared.state.by.ions..:' 3
' -------------------------------- '
' 2nd.element.(metal).Stoechio....:' 'Al' 2
' Qform.....mass..................:' 3.0 26.98
' Param.QEq.(ne,.Chi0,.Ji0,.R_eff):' 3 1.19009 11.1903 0.56619
' Number.of.shared.state.by.ions..:' 4
' ===== potential Parameter ======'
' Atom1..atom2..potential..mode....' 'Al' 'O' 'second_moment' 'oxide'
' Pot.CatOx.(A,.p,.Ksi(ref=O),.q).:' 0.18176 8.80041 0.26044 1.58851
' Pot..Cat-Ox.(rc1,.rc2,.r0)......:' 4. 5.6 1.91
' -------------------------------- '
' atom1..atom2..potential..........' 'O' 'O' 'buck'
' Potentiel.O-O...(C,.Rho)........:' 580.440 0.3540
' ======== Parametre tab ========= '
' Rcoul=a*rc(SMASH)...............:' 11.1714
' rmin...dr.......................:' 1.18845 0.001
' ======== IFQM Parameter ======== '
' Nevery.charge.calculation........' 1
' loopmax....precision.............' 7000 0.000001
' ==== Coordination parameters ===='
' .r1n................r2n..........' 2.5 3.2
' ========== QInitMode ========= '
' QInitMode....QInit(if.needed)....' 'false' -1.8
' ======== Mode for QEq ======== '
' mode(see.end.of.this.file.)......' 'QEqAll'
' parameters.for.mode..............'
' ========== Verbose ============ '
' Verbose(true.or.false)...........' 'false'
' Print.Energy.components..........' 'false' 300.0
' Print.electroneg...components....' 'false' 300.0
# =========================== FIN des parametres =========================
#Possible QInit modes
# 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)
#any other name would lead to either 0 charges or charge read from the lammps atomic position file
#Possible QEq modes | parameters
# QEqAll | no parameters
# QEqAllParallel | no parameters
# Surface | zlim (QEq only for z>zlim)
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