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updated potential path in example

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This commit is contained in:
Tom Swinburne
2020-05-01 14:27:33 +02:00
parent feb6e10734
commit 79f074eb6a
1 changed files with 10 additions and 11 deletions
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21
examples/USER/misc/pafi/in.pafi
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@ -9,7 +9,7 @@ read_data pafipath.4.data fix pa NULL PafiPath
## EAM potential
pair_style eam/fs
pair_coeff * * Fe_mm.eam.fs Fe
pair_coeff * * ../../../../potentials/Fe_mm.eam.fs Fe
mass * 55.85
thermo 100
@ -71,13 +71,12 @@ print """
#unfix hp
#unfix pa
#unfix af
#minimize 0 0 1000 1000
#print """
#Full minimization post-run:
#energy = ${pe} eV
#"""
# disable fix and minimize full system
# unfix hp
# unfix pa
# unfix af
# minimize 0 0 1000 1000
# print """
# Full minimization post-run:
# energy = ${pe} eV
# """