# 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