2015-10-23 08:30:53 +08:00
# 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
2015-10-23 06:56:04 +08:00
# 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 =========================
