units metal
boundary p p p

atom_style	atomic

lattice bcc 2.855312 orient x -1 1 1 orient y 1 1 0 orient z -1 1 -2#2.855324#2.865887518#

variable b   equal 4
variable c   equal 1.5*4
variable bx  equal $b
variable bh1 equal $b*2
variable bhm equal $b*4
variable bhmn equal ${bhm}+0.0001
variable bhmm equal ${bhm}+0.01
variable bh2 equal $b*6
variable by  equal $b*8
variable hbz equal $c*8
variable bz  equal ${hbz}*2

region box block 0 ${bx} 0 ${by} 0 ${bz}

create_box 1 box
create_atoms 1 box

pair_style eam/fs
pair_coeff * * ./fex.eam.fs Fe#./FeCuNi.eam.alloy Fe Cu Ni#./FeNi.adp Fe Ni#

neighbor    1.2 bin
#neigh_modify every 1 delay 5 check yes 
neigh_modify delay 0 every 1

variable     la equal lx/${bx}
variable     lb equal ly/${by}
variable     lc equal lz/${bz}
variable     xi  atom x/v_la
variable     yi  atom y/v_lb
variable     zi  atom z/v_lc

variable h1 equal ${bh1}+1./3
variable h2 equal ${bh2}-1./3
variable k1 equal ${hbz}-0.01
variable k2 equal ${hbz}+0.124

region fsc  block INF INF ${h1} ${bhm} INF INF
group sc region fsc

region fnc  block INF INF ${bhm} ${h2} INF INF 
group nc region fnc

region ll block INF INF ${h1} ${h2} INF ${hbz}
group ll region ll
region rr block INF INF ${h1} ${h2} ${k2} INF
group rr region rr


variable y1 equal ${h1}-4+0.01
variable y2 equal ${h1}+4+0.01
variable x1 equal 1.9
variable x2 equal 2+0.167*2
variable z1 equal ${hbz}-4+0.01
variable z2 equal ${hbz}+4+0.01
region d1 block ${x1} ${x2} ${y1} ${y2} ${z1} ${z2}
group d1 region d1

variable y3 equal ${h2}-4+0.01
variable y4 equal ${h2}+4+0.01
variable x3 equal 1.9
variable x4 equal 2+0.167*2
variable z3 equal ${hbz}-4+0.01
variable z4 equal ${hbz}+4+0.01
region d2 block ${x3} ${x4} ${y3} ${y4} ${z3} ${z4}
group d2 region d2
dump 1 d1 custom 1 x1.xyz id v_xi v_yi v_zi
dump 2 d2 custom 1 x2.xyz id v_xi v_yi v_zi
run 0
undump 1
undump 2
#variable     n equal $b*$b*$b*2
#variable     P equal pe+($n-1)*4.122435+4.373872
#dump 1 all cfg 1 xa*.cfg id type xs ys zs
#dump_modify 1 element Fe Cu Ni
#run 0
#undump 1


thermo_style custom step temp press pe etotal vol lx ly lz
thermo 50
fix 1 all box/relax iso 0.0 
min_style    cg
min_modify   line backtrack
minimize     1e-8 1.0e-10 10000 10000
min_style    cg
min_modify   line forcezero
minimize     0 1.0e-10 10000 10000
unfix 1
compute 4 d1  displace/atom
compute 5 d2  displace/atom
displace_atoms ll move 0.25 0 0 units lattice
displace_atoms rr move -0.25 0 0 units lattice

variable mvs atom 1/2./PI*atan((z-(v_hbz)*v_lc)/(y-v_h1*v_lb))*v_la
variable mvn atom -1/2./PI*atan((z-(v_hbz)*v_lc)/(y-v_h2*v_lb))*v_la

fix 1 sc move variable v_mvs NULL NULL NULL NULL NULL 
fix 2 nc move variable v_mvn NULL NULL NULL NULL NULL 

fix xx all  setforce 0.0 0.0 0.0
timestep 1


run 1
unfix 1
unfix 2

unfix xx
variable tt equal -0.25*${la}
change_box all triclinic
change_box all xz final ${tt} remap units box
run 0

#create_atoms 2 single $l $l $l units lattice


#run 0
compute 1 all stress/atom
compute 2 d1 pe/atom
compute 3 d2 pe/atom
compute 22 d1 reduce sum c_2
compute 33 d2 reduce sum c_3


thermo_style custom step temp press pe etotal vol lx ly lz c_22 c_33
min_style    cg
min_modify   line backtrack
minimize     1e-8 1.0e-10 10000 10000
min_style    cg
min_modify   line forcezero
minimize     0 1.0e-10 10000 10000
compute d all centro/atom bcc
dump 1 all cfg 1 xb*.cfg id type xs ys zs c_d
dump 2 d1 custom 1 y1.xyz id c_4[1] c_4[2] c_4[3] 
dump 3 d2 custom 1 y2.xyz id c_5[1] c_5[2] c_5[3]
run 0 
#write_data x.dat
#unfix 1