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rgl_potential [2010/10/04 13:46] zdech |
rgl_potential [2010/10/14 11:20] zdech |
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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 | ||
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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:== | ||
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==Total energy== | ==Total energy== | ||
- | Without cutoff/with cutoff: | + | Type of program: Without cutoff/with cutoff |
Fireball: -42.245639500986748/-42.032105248784468 | Fireball: -42.245639500986748/-42.032105248784468 | ||
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R.Ferrando's code : -42.245638799182252/-42.093188075082516 | R.Ferrando's code : -42.245638799182252/-42.093188075082516 | ||
- | ==geometry:== | + | 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:== | ==fireball:== | ||
13 | 13 | ||
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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 ! ====== | + | |