Homec4science
Diffusion lammps (lammm-devel) Browse

lammps/examples/USER/smtbq/ffield.smtbq.TiO2
4af6557568e7lammm-devel

Last Change
Raw File

ffield.smtbq.TiO2
View Options

# 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)
c4science · Help