forked from lijiext/lammps
54 lines
2.8 KiB
Plaintext
54 lines
2.8 KiB
Plaintext
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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
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# ========================================================================
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# SMTBQ parameter for Ti-O interaction with a limit length 'rc2sm=dc2**2'.
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# Edited by N. Salles from Univ Bourgogne and E. Maras from Aalto Univ
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# september 2014
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# ========================================================================
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' Number.of.atoms.type............:' 2
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' ====== atomic parameters ======= '
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' 1st.element.(Oxygen).Stoechio...:' 'O' 2
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' Qform.....mass..................:' -2.0 16.00
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' Param.QEq.(ne,.Chi0,.JiO).......:' 2 6.57 10.22
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' coordBB.coordB.coordS.rBB.rB.rS.:' 6. 3. 2.00 0.52 0.54348 0.58
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' Number.of.shared.state.by.ions..:' 3
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' -------------------------------- '
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' 2nd.element.(metal).Stoechio....:' 'Ti' 1
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' Qform.....mass..................:' 4.0 26.98
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' Param.QEq.(nq,.Chi0,.Ji0,.R_eff):' 3 0.00 10.572 0.734
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' Number.of.shared.state.by.ions..:' 5
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' ===== potential Parameter ======'
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' Atom1..atom2..potential..mode....' 'Ti' 'O' 'second_moment' 'oxide'
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' Pot.CatOx.(A,.p,.Ksi(ref=O),.q).:' 0.134 12.609 0.5434 2.0965
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' Pot..Cat-Ox.(rc1,.rc2,.r0)......:' 3.6 6.0 1.95
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' -------------------------------- '
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' atom1..atom2..potential..........' 'O' 'O' 'buckPlusAttr'
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' Potential.O-O...(C,.Rho)........:' 580.440 0.3540
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' Potential.O-O...(D.B.r1OO.r2OO).:' -20.86 -0.916 1.4 1.8
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' ======== Tab Parameter ========= '
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' Rcoul=a*rc(SMASH)...............:' 12.1744
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' rmin...dr.......................:' 1.0675 0.001
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' ======== IFQM Parameter ======== '
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' Nevery.charge.calculation........' 1
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' loopmax....precision.............' 7000 0.000001
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' ==== Coordination parameters ===='
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' .r1n................r2n..........' 2.0 3.5
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' ========== QInitMode ========= '
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' QInitMode....QInit(if.needed)....' 'false' -1.0
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' ======== Mode for QEq ======== '
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' mode(see.end.of.this.file.)......' 'QEqAll'
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' parameters.for.mode..............'
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' ========== Verbose ============ '
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' Verbose(true.or.false)...........' 'false'
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' Print.Energy.components..........' 'false' 300.0
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' Print.electroneg...components....' 'false' 300.0
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# =========================== END's parameters =========================
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#Possible QInit modes
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# 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)
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#any other name would lead to either 0 charges or charge read from the lammps atomic position file
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#Possible QEq modes | parameters
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# QEqAll | no parameters
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# QEqAllParallel | no parameters
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# Surface | zlim (QEq only for z>zlim)
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# BulkFromSlab | zlim1 zlim2 (QEq only for zlim1<z<zlim2)
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