forked from lijiext/lammps
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
|
|
# 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 =========================
|
|
|