rgl_potential
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rgl_potential [2010/10/04 11:08] zdech |
rgl_potential [2011/02/18 13:13] (current) |
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| Used form of the interaction and parameters from Riccardo Ferrando: | Used form of the interaction and parameters from Riccardo Ferrando: | ||
| * Philos. Mag. A 59 (1989) 321 | * 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 | + | * J.Chem.Phys 122 (2005) 194308 Ag-Cu,Ag-Ni,Au-Cu,Ag-Au,Ag-Pd,Pd-Pt,Ag-Ni |
| - | ==== Example of file with parameters Cdata/RGL.dat: ==== | + | ==== Input file with parameters Cdata/RGL.dat: ==== |
| - | # [ alpha, p, q, A, dzeta, ro in bulk, Z (n. of neigh) cutoff ] | + | # [alpha, p, q, A, dzeta, ro in bulk, Z (# neigh), cutoff ]# cutoff=ro+0.18*sqrt(2)*ro |
| - | Pd-Pd params = [ 0.5 , 11.0, 3.794, 0.171493045, 1.70187320776, 2.750645, 8, 4.15 ] | + | #pure metal Co |
| + | #Co-Co=[ 0.5, 9.21000000, 2.97500000, 0.17821769, 1.86943884, 2.50000000, 8, 3.13639609] | ||
| + | |||
| + | {{:fireball:md:rgl.dat|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: | 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 | Co,Ni,Cu,Rh,Pd,Ag,Ir,Au,Pt | ||
| - | end bimetalical alloys of combination on above mentioned metals: | + | , and for their bi-metalic alloys: |
| - | i.e Co-{Ni,Cu,Rh,Pd,Ag,Ir,Pt,Au} | + | 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},... |
| - | 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:md:rgl.dat|Download the exapmle of RGL.dat file here.}} | ||
| + | |||
| + | ==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 | ||
| + | |||
| - | ====== The biatomical case not yet debugged ! ====== | ||
rgl_potential.1286183336.txt.gz · Last modified: 2011/02/18 13:14 (external edit)
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