# FCC Si 001-DIAMOND Bulk Formation
#

# ---------- Initialize Simulation --------------------- 
clear 
units metal 
dimension 3 
boundary p p p 
atom_style charge

#atom_style atomic
# ---------- Create Atoms --------------------- 
#lattice diamond 5.431  
#region	box block 0 5 0 5 0 5 units lattice
#create_box	1 box
#create_atoms 1  box


#----------------------------------------------
region surface block 0.02 54.25 0.02 54.25  33 60.0 units box
region mid     block 0 54 0 54  17 33 units box
region bottom  block 0 54 0 54  -10 17  units box

read_data ChargeStyle_Si.data

#read_data SiSurface.data

#mass 1 28.0855   #Si
#mass 2 47.867   #Ti
#mass 3 16.000   #O
#mass 4 26.981538 #Al




group surface region surface
group mid region mid
group bottom region bottom

group Si type 1
group Al type 2
group O  type 3

set type 1 charge 1.890
set type 2 charge 1.4175
set type 3 charge -0.945



# ---------- Define Interatomic Potential_ ADP --------------------- 

#pair_style  adp
#pair_coeff * * Si_Au_Al.mod.txt Si Au Al

# ---------- Define Interatomic Potential. JAKSE --------------------- 

pair_style born/coul/long 8.0 

pair_coeff   1 1  0.066783    0.0680  1.5704  323.548    0.0               
pair_coeff   1 2  0.172715    0.1640  2.6067  796.2097   0.0 
pair_coeff   1 3  0.0575717   0.0570  1.5056  433.2063   0.0               
pair_coeff   2 2  0.276344    0.2630  3.6430  1959.372   0.0   
pair_coeff   2 3  0.16120     0.1560  2.5419  1066.0667  0.0 
pair_coeff   3 3  0.0276344   0.0460  1.4408  580.030    0.0 
#-------------------------------------------------------------------

#------------Pontetial - Born/coul/long/. MATSUI---------#

 
#pair_coeff 1 1 0.04599889    0.046   1.4408  580.887    0.0
#pair_coeff 1 3 0.16099613    0.161   2.5419  1067.63    0.0
#pair_coeff 2 2 0.0739982     0.068   1.5704  324.01526  0.0
#pair_coeff 2 3 0.17199587    0.172   2.6067  797.366    0.0
#pair_coeff 1 2 0.0569986     0.057   1.5065   433.839   0.0
#pair_coeff 3 3 0.275993376   0.276    3.643   1962.231   0.0
		
#--------------------------------		
	               


kspace_style ewald/disp 1.0e-3

#kspace_style pppm 1.0e-3
#kspace_style ewald 1.0e-4

neighbor 1.0 bin 
neigh_modify every 1 delay 10 check yes 





# ---------- Define Settings --------------------- 
#compute eng all pe/atom 
#compute eatoms all reduce sum c_eng 



# ---------- Run Minimization --------------------- 
reset_timestep 0


#timestep 0.0005

#min_style cg 
#minimize 1e-11 1e-11 5000 10000 

thermo 1
 
thermo_style custom step pe lx press temp 


#!!!PLEASE NOTE THAT DAMP PARAMETERS ARE IN TIMEUNITs here in PicoSec, it is a good practice
## to have damping at every 100 TIMESTEPS so here 0.1Ps=100fs which is 100 timesteps in metal
#units!!!!

#velocity all create 300 3243434

#fix 1 all npt temp 300 300 0.1 iso 0.0 0.0 1.0

fix	     1 surface nve 
fix	     2 mid nvt temp 300 300 0.1 
fix	     freeze bottom setforce 0.0 0.0 0.0

fix depAl Al deposit 400 2 1500 342535 region surface vz -1.0 -0.8 units box

fix depO O deposit  600 3 1000 342535 region surface vz -1.0 -0.8 units box


#dump 1 all custom 1000 Diamond_dumps/Ti_depon_Si.dumps.* id type x y z 
dump 1 all custom 1 Diamond_dumps/test.* id type x y z 


run          1000000
write_data   deponSi.data


 ## #------ output the lattice constant -----#




#restart 1000000 Si300K_restart

#run 1000