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rgl_potential [2010/10/04 13:21]
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
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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 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
  
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   &MESH   &MESH
   &END   &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
 +
 +===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
 +
  
  
-====== The biatomical case not yet debugged ! ====== 
  
rgl_potential.1286191311.txt.gz ยท Last modified: 2011/02/18 13:14 (external edit)