1# 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
2# SMTBQ parameter for Al-Al interaction.
3# Edited by N. Salles Univ. Bourgogne and E. Maras from Aalto Univ.
4#  year: 2014
5# =========================================================================
6' Nombre.de.type.d.atome..........:'  1
7' ====== atomic parameters ======= '
8' Cation.de.l.oxyde..Stoechio.....:'  'Al'   1
9' Qform.....masse.................:'  3.0    26.98
10' Param.QEq.(ne,.Chi,.J,.R_eff)...:'  3  1.19258    11.05345    0.57701
11' Nbre.d.etats.partage.par.cation.:'  3
12' ===== potential Parameter  ======'
13' Atom1..atom2..potential..mode....'  'Al'  'Al'  'second_moment' 'metal'
14' Potentiel.Cat-Ox.(A,.p,.Ksi,.q).:'  0.1221  8.612  1.316  2.516
15' Pot..Cat-Ox.(rc1,.rc2,.r0).Iota.:'  5.6     7.0   2.863  2.0
16' ======== Parametre tab ========= '
17' Rcoul...........................:'  11.1714
18' rmin...dr.......................:'  1.18845  0.001
19' ======== IFQM Parameter ======== '
20' Frenquency.Q.resolution..........'  0
21' loopmax.-.precision..............'  5000    0.0002
22' ==== Coordination parameters ===='
23' .r1n................r2n..........'  2.5 3.2
24' ========== QInitMode   ========= '
25' QInitMode....QInit(if.needed)....'  'false'  0.0
26' ======== Mode for QEq   ======== '
27' mode(see.end.of.this.file.)......'  'QEqAllParallel'
28' parameters.for.mode..............'
29' ========== Verbose  ============ '
30' Verbose(true.or.false)...........'  'false'
31' Print.Energy.components..........'  'false'   300.0
32' Print.electroneg...components....'  'false'   300.0
33# =========================== END's parameters =========================
34
35