This shows you the differences between two versions of the page.
rgl_potential [2010/10/04 13:23] zdech |
rgl_potential [2011/02/18 13:13] |
||
---|---|---|---|
Line 1: | Line 1: | ||
- | ====== RGL potential ====== | ||
- | defined in DASSEMBLERS/getforce_classic_RGL.f90 | ||
- | |||
- | Used form of the interaction and parameters from Riccardo Ferrando: | ||
- | * 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 | ||
- | |||
- | ==== Example of file with parameters Cdata/RGL.dat: ==== | ||
- | # [alpha, p, q, A, dzeta, ro in bulk, Z (# neigh), cutoff ]# cutoff=ro+0.18*sqrt(2)*ro | ||
- | #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: | ||
- | Co,Ni,Cu,Rh,Pd,Ag,Ir,Au,Pt | ||
- | |||
- | , and for their bi-metalic alloys: | ||
- | 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 ==== | ||
- | |||
- | ==Cdata/usePotential.in:== | ||
- | all Tersoff | ||
- | 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 | ||
- | |||
- | ====== The biatomical case not yet debugged ! ====== | ||