Table of Contents
RGL potential
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 Ag-Cu,Ag-Ni,Au-Cu,Ag-Au,Ag-Pd,Pd-Pt,Ag-Ni
Input file with parameters Cdata/RGL.dat:
# [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},…
Example: input files and results for Pd-13 cluster
Cdata/usePotential.in:
all RGL freq_of_outputs 5000
Cdata/RGL.in :
fireball.in
&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
cgopt.optional
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)
in.bas
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
Results:
Total energy
Type of program: Without cutoff/with cutoff
Fireball: -42.245639500986748/-42.032105248784468
R.Ferrando's code : -42.245638799182252/-42.093188075082516
Both programs give the same geometry and the same energy without cutoff. Both codes use different cutoff: while in Fireball only the contributions of rij<rcutoff are included in Riccardo's code are the contributions from rcutoff2>rij>rcutoff included with coefficient which changes from 1 to 0. The coeficient is 1 rcutoff and ~ (r-rcutof2)**5
Geometry:
fireball:
13 46 -1.56048 -0.66307 4.46770 46 -3.82206 -0.02481 3.46414 46 -2.27238 -1.92245 2.36142 46 0.29321 -1.26688 2.81588 46 -3.45011 -2.36207 4.73592 46 -1.61239 -1.97821 6.65790 46 -0.90673 -3.12972 4.33526 46 0.70110 -1.30134 5.47125 46 0.32915 1.03593 4.19948 46 -1.50856 0.65206 2.27750 46 -3.41417 -0.05927 6.11952 46 -0.84857 0.59630 6.57398 46 -2.21423 1.80357 4.60014
R.Ferrando's code:
13 Pd Pd -42.093188075082516 Pd -0.78574300 -5.38066317 1.51796249 Pd -1.34185576 -5.43042935 4.14151640 Pd 0.90235195 -4.81689921 5.47622212 Pd -0.09240767 -2.87316513 0.86509517 Pd 1.02985387 -6.31681416 3.25595724 Pd -0.22001956 -1.37322404 3.08512530 Pd 1.59579548 -2.30937046 4.82342901 Pd 2.15176488 -2.25951287 2.19987508 Pd 2.84537098 -4.38792005 3.67773344 Pd -2.03552358 -3.30217340 2.66375669 Pd 1.80216905 -4.73619221 1.23133620 Pd 0.40497040 -3.84499042 3.17070313 Pd -0.99212677 -2.95366942 5.11014275
