#Madelung constant calculation

units           lj
atom_style full
dimension  3
neighbor        0.5 bin
neigh_modify    every 1 delay 3 check yes
boundary p p p
kspace_style pppm 0.1 

dielectric 1.0

pair_style      lj/cut/coul/long 2.5 10.0 #change cutoff 
read_data       data.Madelung

velocity all set 0.0 0.0 0.0 sum no units box

pair_coeff	* * 0.0 1.0 2.5 # zero pairwis interactions

variable el equal ecoul+elong
variable Mc equal  (ecoul+elong)*-4 #Madelung Constant

thermo 1
thermo_style custom step pe  v_el v_Mc
thermo_modify  flush yes norm yes
run 0 

kspace_style pppm 0.05
run 0

kspace_style pppm 0.01
run 0

kspace_style pppm 0.005
run 0

kspace_style pppm 0.001
run 0

kspace_style pppm 0.0005
run 0

kspace_style pppm 0.0001
run 0

kspace_style pppm 0.00005
run 0

kspace_style pppm 0.00001
run 0

kspace_style pppm 0.000005
run 0

kspace_style pppm 0.000001
run 0