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tersoff_potential [2010/10/13 13:21]
zdech
tersoff_potential [2011/02/18 13:13] (current)
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 defined in DASSEMBLERS/​getforce_classic_Tersoff.f90 ​ defined in DASSEMBLERS/​getforce_classic_Tersoff.f90 ​
  
-The implementation ​use the shape of tersoff potential published in +The implementation ​uses the shape of tersoff potential published in:
   * PRB37(1988)6991   * PRB37(1988)6991
-  * PRB39(1989)5566+  * PRB39(1989)5566 ​(alloys)
 (with aij=1) (with aij=1)
  
-The parameters of the potential are defined in file Cdata/​Tersoff.dat+The parameters of the potential are defined in file Cdata/​Tersoff.dat. ​
-  #       ​A ​      ​B ​      ​lambda1 lambda2 lambda3 beta        n       ​c ​          ​d ​          ​h ​      ​R ​      ​ksi ​    S +
-  C-C = [1393.6,  346.7, ​ 3.4879, 2.2119, 0,      1.5724e-7, ​ 0.72751,​3.8049e+4, ​ 4.3484, -0.57058, ​  ​1.8, ​   1.0,    2.1] +
-  Si-Si = [1830.8, 471.18, 2.479, 1.7322, 0,      1.1e-6, ​    ​0.78734,​1.0039e+5, ​ 16.217, -0.59825, ​  ​2.7, ​   1.0,    3.3] +
-  Si-Si = [0.0,   ​0.0, ​   0.0,    0.0,    0.0,    0.0,        0.0,    0.0,        0.0,        0.0,    0.0,    0.9776, 0.0] +
-  Ge-Si = [0.0,   ​0.0, ​   0.0,    0.0,    0.0,    0.0,        0.0,    0.0,        0.0,        0.0,    0.0,    1.00061,​0.0]+
  
 +===== Supported systems =====
 +  * Si, Ge, C, C-Si, Si-Ge (PRB39(1989)5566 + corrections),​ optimized for bulk or surfaces
 +  * Si, Si-O, O (Computational Materials Science 39 (2007) 334–339), optimized for molecules and clusters
 +  * Si, As clusters ( Vacuum,​44(1993)377 )
  
 +====Example of input file Tersoff.dat:​====
 +  #       ​A ​          ​B ​      ​lambda1 lambda2 lambda3 beta        n       ​c ​          ​d ​          ​h ​      ​R ​      ​ksi ​    S
 +  C-C =   ​[1393.6, ​   346.7, ​ 3.4879, 2.2119, 0.0,    1.5724e-7, ​ 0.72751,​3.8049e+4, ​ 4.3484, -0.57058, ​  ​1.8, ​   1.0,    2.1]
 +  Si-Si = [1830.8, ​   471.18, 2.479, ​ 1.7322, 0.0,    1.1e-6, ​    ​0.78734,​1.0039e+5, ​ 16.217, -0.59825, ​  ​2.7, ​   1.0,    3.3]
 +  Ge-Ge = [1769.0, ​   419.23, 2.4451, 1.7047, 0.0,    9.0166e-7, ​ 0.75627,​1.0643e+5, ​ 15.652, -43.884, ​   2.8,    1.0,    3.1 ]
 +  C-Si =  [0.0,       ​0.0, ​   0.0,    0.0,    0.0,    0.0,        0.0,    0.0,        0.0,        0.0,    0.0,    0.9776, 0.0]
 +  Ge-Si = [0.0,       ​0.0, ​   0.0,    0.0,    0.0,    0.0,        0.0,    0.0,        0.0,        0.0,    0.0,    1.00061,​0.0]
 +
 +====Example - Si246 cluster====
 +
 +{{:​fireball:​si246.tar.gz| You can download the example here}}
 +
 +(You must correct the paths to file/​directory where symlinks point to). 
tersoff_potential.1286968883.txt.gz · Last modified: 2011/02/18 13:14 (external edit)