-
Notifications
You must be signed in to change notification settings - Fork 0
/
Copy pathin_em_fixed.fcc
30 lines (29 loc) · 1.18 KB
/
in_em_fixed.fcc
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
variable ax equal ${A}
##-----Initialisation------------------------------------------------------------------
units metal
boundary p p p
variable ratio equal 0.9919628273
lattice fcc ${A}
region whole block -10 10 -10 10 -10 10
create_box 1 whole
change_box all x scale 0.9919628273 remap
change_box all y scale 0.9919628273 remap
change_box all z scale 0.9919628273 remap
fix 1 all deform 1 x scale 1 y scale 1 z scale 1
pair_style eam/alloy
pair_coeff * * FeNiCr_Bonny_2013_ptDef.eam.alloy Ni
neighbor 2.0 bin
neigh_modify delay 5 check yes one 100000 page 100000000
read_dump ${Siabox} 0 x y z add yes box no format xyz
#------------------------------原子不动----------------------
group fixed id 1
fix 2 fixed setforce 0 0 0
##--Minimization-------------------------------
log log.${Action}.T${Temp}
thermo 1
thermo_style custom step time temp dt pe ke etotal press vol lx
dump mini all xyz 1 minall.*.xyz
min_style cg
minimize 1e-24 1e-24 10000 1000
#undump mini
reset_timestep 0