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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 ## EAM potential
pair_style eam/fs pair_style eam/fs
pair_coeff * * Fe_mm.eam.fs Fe pair_coeff * * ../../../../potentials/Fe_mm.eam.fs Fe
mass * 55.85 mass * 55.85
thermo 100 thermo 100
@ -71,13 +71,12 @@ print """
#unfix hp # disable fix and minimize full system
#unfix pa # unfix hp
#unfix af # unfix pa
# unfix af
#minimize 0 0 1000 1000 # minimize 0 0 1000 1000
#print """ # print """
#Full minimization post-run: # Full minimization post-run:
#energy = ${pe} eV # energy = ${pe} eV
#""" # """