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rgl_potential [2010/10/04 13:48] zdech |
rgl_potential [2010/10/04 13:55] zdech |
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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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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:== | ||
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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 ! ====== | ====== The biatomical case not yet debugged ! ====== | ||