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tersoff_potential [2010/10/13 13:06]
zdech created
tersoff_potential [2011/02/18 13:13] (current)
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-=Tersoff potential==+====== Tersoff potential ====== 
 + 
 +defined in DASSEMBLERS/​getforce_classic_Tersoff.f90  
 + 
 +The implementation uses the shape of tersoff potential published in: 
 +  * PRB37(1988)6991 
 +  * PRB39(1989)5566 (alloys) 
 +(with aij=1) 
 + 
 +The parameters of the potential are defined in file Cdata/​Tersoff.dat.  
 + 
 +===== 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.1286968007.txt.gz · Last modified: 2011/02/18 13:14 (external edit)