# 3d Li2Si2O5 units metal atom_style charge lattice custom 1.008856 a1 5.807 0.0 0.0 a2 0.0 14.582 0.0 a3 0.0 0.0 4.773 & basis 0.8484 0.9418 0.510 basis 0.1516 0.9418 0.010 & basis 0.8484 0.0582 0.010 basis 0.1516 0.0582 0.510 & basis 0.3484 0.4418 0.510 basis 0.6516 0.4418 0.010 & basis 0.3484 0.5582 0.010 basis 0.6516 0.5582 0.510 & basis 0.3448 0.85156 0.50757 basis 0.6552 0.85156 0.00757 & basis 0.3448 0.14844 0.00757 basis 0.6552 0.14844 0.50757 & basis 0.8448 0.35156 0.50757 basis 0.1552 0.35156 0.00757 & basis 0.8448 0.64844 0.00757 basis 0.1552 0.64844 0.50757 & basis 0.1703 0.9278 0.5978 basis 0.8297 0.9278 0.0978 & basis 0.1703 0.0722 0.0978 basis 0.8297 0.0722 0.5978 & basis 0.6703 0.4278 0.5978 basis 0.3297 0.4278 0.0978 & basis 0.6703 0.5722 0.0978 basis 0.3297 0.5722 0.5978 & basis 0.5924 0.8623 0.6716 basis 0.4076 0.8623 0.1716 & basis 0.5924 0.1377 0.1716 basis 0.4076 0.1377 0.6716 & basis 0.0924 0.3623 0.6716 basis 0.9076 0.3623 0.1716 & basis 0.0924 0.6377 0.1716 basis 0.9076 0.6377 0.6716 & basis 0.2500 0.7500 0.5639 basis 0.7500 0.7500 0.0639 & basis 0.2500 0.2500 0.0639 basis 0.7500 0.2500 0.5639 region caixa block 0 8 0 4 0 8 create_box 3 caixa create_atoms 1 region caixa & basis 1 1 basis 2 1 basis 3 1 basis 4 1 & basis 5 1 basis 6 1 basis 7 1 basis 8 1 & basis 9 2 basis 10 2 basis 11 2 basis 12 2 & basis 13 2 basis 14 2 basis 15 2 basis 16 2 & basis 17 3 basis 18 3 basis 19 3 basis 20 3 & basis 21 3 basis 22 3 basis 23 3 basis 24 3 & basis 25 3 basis 26 3 basis 27 3 basis 28 3 & basis 29 3 basis 30 3 basis 31 3 basis 32 3 & basis 33 3 basis 34 3 basis 35 3 basis 36 3 #Litio group Li type 1 mass 1 6.94 set group Li charge 0.87 #Silicio group Si type 2 mass 2 28.08 set group Si charge 2.4 #Oxigenio group O type 3 mass 3 16.00 #Para x=1/3, q_O=-1.308 set group O charge -1.308 velocity all create 3600 39241 pair_style buck/coul/long 10.0 #pair_style hybrid/overlay buck/coul/long 10.0 lj/cut 10.0 pair_coeff 1 1 6720 0.14642 5.13 #pair_coeff 1 1 buck/coul/long 6720 0.14642 5.13 #pair_coeff 1 1 lj/cut 0.08 0.84 pair_coeff 1 2 239343 0.10606 10.93 pair_coeff 1 3 2391 0.24887 33.21 #pair_coeff 1 2 buck/coul/long 239343 0.10606 10.93 #pair_coeff 1 3 buck/coul/long 2391 0.24887 33.21 #pair_coeff 1 3 lj/cut 0.006 1.55 pair_coeff 2 2 873400000 0.0657 23.33 pair_coeff 2 3 10734 0.20851 70.82 pair_coeff 3 3 1759 0.35132 215.00 #pair_coeff 2 2 buck/coul/long 873400000 0.0657 23.33 #pair_coeff 2 3 buck/coul/long 10734 0.20851 70.82 #pair_coeff 3 3 buck/coul/long 1759 0.35132 215.00 #pair_coeff 3 3 lj/cut 0.045 1.8 kspace_style pppm 1.0e-4 kspace_modify order 7 timestep 0.002 #2.0 fs compute msd_Li Li msd com yes compute msd_Si Si msd com yes compute msd_O O msd com yes dump snap all atom 50000 dump.liq neighbor 3.5 bin neigh_modify every 5 delay 0 check yes thermo 200 #fix 1 all nve fix ensemble all nvt 3200 3200 0.01 #fix ensemble all npt 300 3300 0.01 & # aniso 0.0 0.0 0.0 0.0 0.0 0.0 0.8 drag 2.0 run 200 unfix ensemble fix ensemble all npt 1300 1300 0.01 xyz 0.0 0.0 0.8 drag 2.0 run 200 #dump_modify snap element Ca Ti O neigh_modify every 10 delay 0 check yes unfix ensemble fix ensemble all nvt 1300 1300 0.01 fix 1 all store/coord compute dispLi Li displace/atom compute dispSi Si displace/atom compute dispO O displace/atom variable dispLiS atom c_dispLi[4]*c_dispLi[4]/2048.0 variable dispLiQ atom c_dispLi[4]*c_dispLi[4]*c_dispLi[4]*c_dispLi[4]/2048.0 variable dispSiS atom c_dispSi[4]*c_dispSi[4]/2048.0 variable dispSiQ atom c_dispSi[4]*c_dispSi[4]*c_dispSi[4]*c_dispSi[4]/2048.0 variable dispOS atom c_dispO[4]*c_dispO[4]/5120.0 variable dispOQ atom c_dispO[4]*c_dispO[4]*c_dispO[4]*c_dispO[4]/5120.0 compute msdLi Li reduce sum v_dispLiS compute mqdLi Li reduce sum v_dispLiQ variable FsLiAtom atom cos((2.0*3.14159/4.2)*c_dispLi[4])/2048.0 variable ngpLi equal (3.0*c_mqdLi)/(5.0*c_msdLi*c_msdLi+0.0000001)-1.0 compute FsLi Li reduce sum v_FsLiAtom compute msdSi Si reduce sum v_dispSiS compute mqdSi Si reduce sum v_dispSiQ variable FsSiAtom atom cos((2.0*3.14159/4.2)*c_dispSi[4])/2048.0 variable ngpSi equal (3.0*c_mqdSi)/(5.0*c_msdSi*c_msdSi+0.0000001)-1.0 compute FsSi Si reduce sum v_FsSiAtom compute msdO O reduce sum v_dispOS compute mqdO O reduce sum v_dispOQ variable FsOAtom atom cos((2.0*3.14159/4.2)*c_dispO[4])/5120.0 variable ngpO equal (3.0*c_mqdO)/(5.0*c_msdO*c_msdO+0.0000001)-1.0 compute FsO O reduce sum v_FsOAtom variable a atom vx variable v0x atom $a variable b atom vy variable v0y atom $b variable c atom vz variable v0z atom $c compute Z0Li Li reduce sum v_v0x*v_v0x+v_v0y*v_v0y+v_v0z*v_v0z compute Z0Si Si reduce sum v_v0x*v_v0x+v_v0y*v_v0y+v_v0z*v_v0z compute Z0O O reduce sum v_v0x*v_v0x+v_v0y*v_v0y+v_v0z*v_v0z compute ZLi Li reduce sum vx*v_v0x+vy*v_v0y+vz*v_v0z compute ZSi Si reduce sum vx*v_v0x+vy*v_v0y+vz*v_v0z compute ZO O reduce sum vx*v_v0x+vy*v_v0y+vz*v_v0z variable ZtLi equal ZLi/Z0Li variable ZtSi equal ZSi/Z0Si variable ZtO equal ZO/Z0O fix Ztdat all ave/time 1 1 1 v_ZtLi v_ZtSi v_ZtO file zt.1300 thermo 10 thermo_style custom step temp pe etotal press & c_msdLi c_FsLi v_ngpLi c_msdSi c_FsSi v_ngpSi c_msdO c_FsO v_ngpO log log.1300 #thermo_modify norm yes variable etot equal etotal variable volume equal vol compute gr all rdf 2000 * * 1 1 2 2 1 3 2 3 3 3 fix mediaT all ave/time 1 10000 10000 c_thermo_temp c_thermo_pe & v_etot c_thermo_press file med.1300 fix grm all ave/time 1 2000 100000 c_gr[1] c_gr[2] c_gr[3] c_gr[4] c_gr[5] & c_gr[6] c_gr[7] c_gr[8] c_gr[9] c_gr[10] c_gr[11] c_gr[12] c_gr[13] & mode vector file gr.1300 run 5000