git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14171 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp 2015-10-22 22:56:04 +00:00
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@ -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

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potentials/ffield.smtbq.Al Executable file
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#
# 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 =========================

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potentials/ffield.smtbq.Al2O3 Executable file
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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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potentials/ffield.smtbq.TiO2 Executable file
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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 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<z<zlim2)