defined in DASSEMBLERS/getforce_classic_RGL.f90

Used form of the interaction and parameters from Riccardo Ferrando:

• Philos. Mag. A 59 (1989) 321
• J.Chem.Phys 122 (2005) 194308 R.Ferrando Ag-Cu,Ag-Ni,Au-Cu,Ag-Au,Ag-Pd,Pd-Pt,Ag-Ni

 #       [alpha,     p,              q,              A,              dzeta,          ro in bulk, Z (# neigh), cutoff  ]#  cutoff=ro+0.18*sqrt(2)*ro
 #pure metal Co
 #Co-Co=[ 0.5,      9.21000000,     2.97500000,     0.17821769,     1.86943884,     2.50000000, 8,      3.13639609] 

Download the exapmle of RGL.dat file here.

The Pd-Pd clusters are tested with the code of prof. R. Ferrando. The RGL potential is available for: Co,Ni,Cu,Rh,Pd,Ag,Ir,Au,Pt

, and for their bi-metalic alloys: i.e Co-{Ni,Cu,Rh,Pd,Ag,Ir,Pt,Au}, Ni-{Co,Cu,Rh,Pd,Ag,Ir,Pt,Au},Cu-{Co,Ni,Rh,Pd,Ag,Ir,Pt,Au},…

all Tersoff
freq_of_outputs 5000

Download the exapmle of RGL.dat file here.

&OPTION
basisfile = "in.bas "
lvsfile = "si100.lvs"
kptpreference = "8,8,1"
nstepf = 50
sigmatol = 0.00001
max_scf_iterations = 100
iclassicMD = 1
icluster = 1
iquench = -5
&END

&OUTPUT
iwrtxyz = 1
&END

&QUENCH
&END

&MESH
&END

0.10                             ! max. displacement
0.5                              ! scale displacement by this factor if next energy > current energy
0.00001                          ! etot tolerance
0.00001                             ! ftot tolerance
100000                              ! max. number of CG steps
100                                ! max. number of internal iterations
0                                ! refine conjugate gradient results with quenching (0/1 N/Y)

13
46     -1.55278940     -0.66307283      4.46770022
46     -3.81059361     -0.02589014      3.46580107
46     -2.26348808     -1.92036421      2.36491842
46      0.29779986     -1.26589646      2.81859863
46     -3.43927526     -2.35925179      4.73547936
46     -1.60461428     -1.97602263      6.65425424
46     -0.90014284     -3.12563464      4.33549742
46      0.70503359     -1.30028077      5.46954441
46      0.33370503      1.03310872      4.19993529
46     -1.50091193      0.64991624      2.28116498
46     -3.40338038     -0.06025942      6.11678710
46     -0.84208126      0.59422287      6.57047660
46     -2.20546930      1.79947105      4.59992343