rgl_potential
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rgl_potential [2010/10/04 13:23] zdech |
rgl_potential [2010/10/04 13:57] zdech |
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| * 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 R.Ferrando 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 (# neigh), cutoff ]# cutoff=ro+0.18*sqrt(2)*ro | # [alpha, p, q, A, dzeta, ro in bulk, Z (# neigh), cutoff ]# cutoff=ro+0.18*sqrt(2)*ro | ||
| #pure metal Co | #pure metal Co | ||
| Line 19: | Line 19: | ||
| 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},... | 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 for Pd-13 cluster ==== | + | ===== Example: input files and results for Pd-13 cluster ===== |
| ==Cdata/usePotential.in:== | ==Cdata/usePotential.in:== | ||
| Line 76: | Line 76: | ||
| 46 -2.20546930 1.79947105 4.59992343 | 46 -2.20546930 1.79947105 4.59992343 | ||
| - | ====== The biatomical case not yet debugged ! ====== | + | ===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 | ||
| + | |||
| + | |||
rgl_potential.txt · Last modified: 2011/02/18 13:13 (external edit)
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