[CP2K-user] About the "pot" file in EAM section

沈家东 p3006she... at gmail.com
Tue Mar 31 12:43:21 UTC 2020


Dear Friends,

                   Nowadays, I am learning the section "QM/MM: 
Cyclohexaphenylene on Cu(111)" of 
"https://www.cp2k.org/exercises:2014_uzh_molsim:chp_cu111", and I notice 
the file format for the CU.pot file, it just has four columns; However, for 
the similar eam force-field file of LAMMPS, it has 5 columns; So if I want 
to use the "Mendelev_Cu2_2012.eam.fs.txt" to replace the "CU.pot", what 
should I do? How I adjust the file format of "Mendelev_Cu2_2012.eam.fs.txt"?


JiadongShen


 
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Sourse: M.I. Mendelev and A.H. King, unpublished
Contact information: mend... at ameslab.gov
Thursday, Jun 28, 2012  The potential was taken from v5_16_fcc (in C:\SIMULATION.MD\Cu\Results\v5_16)
1  Cu  
10000   3.00000000000000E-0002  10000   6.00000000000000E-0004   6.00000000000000E+0000
29   6.35460000000000E+0001   3.63902900000000E+0000  fcc
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