diff --git a/potentials/README b/potentials/README index d4dba824ca..599432ce8d 100644 --- a/potentials/README +++ b/potentials/README @@ -92,6 +92,7 @@ meam.sw.spline modified EAM (MEAM) Stillinger-Weber spline potential nb3b.harmonic nonbonded 3-body harmonic potential poly polymorphic 3-body potential reax ReaxFF potential (see README.reax for more info) +smtbq Second Moment Tight Binding - QEq potential snap SNAP potential snapcoeff SNAP potential snapparam SNAP potential diff --git a/potentials/ffield.smtbq.Al b/potentials/ffield.smtbq.Al new file mode 100755 index 0000000000..b8fd478a09 --- /dev/null +++ b/potentials/ffield.smtbq.Al @@ -0,0 +1,34 @@ +# +# 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 ========================= + diff --git a/potentials/ffield.smtbq.Al2O3 b/potentials/ffield.smtbq.Al2O3 new file mode 100755 index 0000000000..9c26ade9ec --- /dev/null +++ b/potentials/ffield.smtbq.Al2O3 @@ -0,0 +1,56 @@ +# 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) diff --git a/potentials/ffield.smtbq.TiO2 b/potentials/ffield.smtbq.TiO2 new file mode 100755 index 0000000000..4c8d9df535 --- /dev/null +++ b/potentials/ffield.smtbq.TiO2 @@ -0,0 +1,53 @@ +# 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 Ti-O interaction with a limit length 'rc2sm=dc2**2'. +# Edited by N. Salles from Univ Bourgogne and E. Maras from Aalto Univ +# september 2014 +# ======================================================================== +' Number.of.atoms.type............:' 2 +' ====== atomic parameters ======= ' +' 1st.element.(Oxygen).Stoechio...:' 'O' 2 +' Qform.....mass..................:' -2.0 16.00 +' Param.QEq.(ne,.Chi0,.JiO).......:' 2 6.57 10.22 +' coordBB.coordB.coordS.rBB.rB.rS.:' 6. 3. 2.00 0.52 0.54348 0.58 +' Number.of.shared.state.by.ions..:' 3 +' -------------------------------- ' +' 2nd.element.(metal).Stoechio....:' 'Ti' 1 +' Qform.....mass..................:' 4.0 26.98 +' Param.QEq.(nq,.Chi0,.Ji0,.R_eff):' 3 0.00 10.572 0.734 +' Number.of.shared.state.by.ions..:' 5 +' ===== potential Parameter ======' +' Atom1..atom2..potential..mode....' 'Ti' 'O' 'second_moment' 'oxide' +' Pot.CatOx.(A,.p,.Ksi(ref=O),.q).:' 0.134 12.609 0.5434 2.0965 +' Pot..Cat-Ox.(rc1,.rc2,.r0)......:' 3.6 6.0 1.95 +' -------------------------------- ' +' atom1..atom2..potential..........' 'O' 'O' 'buckPlusAttr' +' Potential.O-O...(C,.Rho)........:' 580.440 0.3540 +' Potential.O-O...(D.B.r1OO.r2OO).:' -20.86 -0.916 1.4 1.8 +' ======== Tab Parameter ========= ' +' Rcoul=a*rc(SMASH)...............:' 12.1744 +' rmin...dr.......................:' 1.0675 0.001 +' ======== IFQM Parameter ======== ' +' Nevery.charge.calculation........' 1 +' loopmax....precision.............' 7000 0.000001 +' ==== Coordination parameters ====' +' .r1n................r2n..........' 2.0 3.5 +' ========== QInitMode ========= ' +' QInitMode....QInit(if.needed)....' 'false' -1.0 +' ======== 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 +# =========================== END's parameters ========================= + +#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) +# BulkFromSlab | zlim1 zlim2 (QEq only for zlim1