rgl_potential
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rgl_potential [2010/10/04 13:48] 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 (# 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 and results for Pd-13 cluster ==== | + | ===== Example: input files and results for Pd-13 cluster ===== |
| ==Cdata/usePotential.in:== | ==Cdata/usePotential.in:== | ||
| - | all Tersoff | + | all RGL |
| freq_of_outputs 5000 | freq_of_outputs 5000 | ||
| Line 84: | Line 84: | ||
| R.Ferrando's code : -42.245638799182252/-42.093188075082516 | 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:== | ==Geometry:== | ||
| Line 119: | Line 121: | ||
| Pd -0.99212677 -2.95366942 5.11014275 | Pd -0.99212677 -2.95366942 5.11014275 | ||
| - | 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 (on rcutoff) to 0 (on rcutoff2) - it is fitted by polynom of the 5.th order. | ||
| - | ====== The biatomical case not yet debugged ! ====== | + | |
rgl_potential.1286192887.txt.gz ยท Last modified: 2011/02/18 13:14 (external edit)
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