Nanostructures and adsorption on metallic surfaces

郭胜强 g7792... at gmail.com
Wed May 31 10:36:11 CEST 2017


Dear experts:

https://www.cp2k.org/exercises:2015_cecam_tutorial:neb#refnotes:1:note3    
    I'm learning this exercises and I have a lot of problems.

&NONBONDED
       &GENPOT
          atoms Cu C
          FUNCTION A*exp(-av*r)+B*exp(-ac*r)-C/(r^6)
          VARIABLES r
          PARAMETERS A av B ac C
          VALUES 4.13643 1.33747 115.82004 2.206825 75.40708524085266692113
          RCUT  15
       &END GENPOT

VALUES 4.13643 1.33747 115.82004 2.206825 75.40708524085266692113       How 
are these parameters set?  Where can I find it?

         &LENNARD-JONES
         atoms C H
         EPSILON 0.0
         SIGMA 3.166
         RCUT  15
       &END LENNARD-JONES

SIGMA 3.166   How are these parameters set?  Where can I find it?

      &EAM
         atoms Cu Cu
         PARM_FILE_NAME ../../Files/CU.pot
       &END EAM

CU.pot 
  29     63.550         3.6030   
  0.9981995681300759E-03    0.5001000317861326E-04   
 0.4949999809265137E+01    5000
  0.0000000000000000e+00    0.0000000000000000e+00   
 0.0000000000000000e+00    0.0000000000000000e+00
What's in the document?  What's the meaning of these numbers?

Thanks very much for your help. Look forward to your reply!

Shengqiang

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