mirror of https://github.com/lammps/lammps.git
35 lines
1.7 KiB
Perl
35 lines
1.7 KiB
Perl
# 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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# SMTBQ parameter for Al-Al interaction.
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# Edited by N. Salles Univ. Bourgogne and E. Maras from Aalto Univ.
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# year: 2014
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# =========================================================================
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' Nombre.de.type.d.atome..........:' 1
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' ====== atomic parameters ======= '
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' Cation.de.l.oxyde..Stoechio.....:' 'Al' 1
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' Qform.....masse.................:' 3.0 26.98
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' Param.QEq.(ne,.Chi,.J,.R_eff)...:' 3 1.19258 11.05345 0.57701
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' Nbre.d.etats.partage.par.cation.:' 3
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' ===== potential Parameter ======'
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' Atom1..atom2..potential..mode....' 'Al' 'Al' 'second_moment' 'metal'
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' Potentiel.Cat-Ox.(A,.p,.Ksi,.q).:' 0.1221 8.612 1.316 2.516
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' Pot..Cat-Ox.(rc1,.rc2,.r0).Iota.:' 5.6 7.0 2.863 2.0
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' ======== Parametre tab ========= '
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' Rcoul...........................:' 11.1714
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' rmin...dr.......................:' 1.18845 0.001
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' ======== IFQM Parameter ======== '
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' Frenquency.Q.resolution..........' 0
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' loopmax.-.precision..............' 5000 0.0002
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' ==== Coordination parameters ===='
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' .r1n................r2n..........' 2.5 3.2
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' ========== QInitMode ========= '
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' QInitMode....QInit(if.needed)....' 'false' 0.0
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' ======== Mode for QEq ======== '
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' mode(see.end.of.this.file.)......' 'QEqAllParallel'
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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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