[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Sourse: M.I. Mendelev and A.H. King, unpublished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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