diff --git a/examples/USER/eff/ECP/Si2H6/data.Si2H6 b/examples/USER/eff/ECP/Si2H6/data.Si2H6 index c95a14c048..59ab24c1fd 100644 --- a/examples/USER/eff/ECP/Si2H6/data.Si2H6 +++ b/examples/USER/eff/ECP/Si2H6/data.Si2H6 @@ -9,7 +9,7 @@ Created using cfg2lammps (c) AJB-2009 Masses -1 9.012182 +1 28.086589324618736 2 1.007940 3 1.000000 diff --git a/examples/USER/eff/ECP/Si2H6/in.Si2H6 b/examples/USER/eff/ECP/Si2H6/in.Si2H6 index f17e2fd5c5..6e39497399 100644 --- a/examples/USER/eff/ECP/Si2H6/in.Si2H6 +++ b/examples/USER/eff/ECP/Si2H6/in.Si2H6 @@ -14,7 +14,7 @@ atom_style electron read_data data.${sname} -pair_style eff/cut 1000.0 +pair_style eff/cut 1000.0 ecp 1 Si pair_coeff * * compute energies all pair eff/cut diff --git a/examples/USER/eff/ECP/SiC/bulk/data.SiC b/examples/USER/eff/ECP/SiC/bulk/data.SiC new file mode 100644 index 0000000000..dc8a3eb907 --- /dev/null +++ b/examples/USER/eff/ECP/SiC/bulk/data.SiC @@ -0,0 +1,5018 @@ +5 x 5 x 5 Supercell of SiC diamond structure with 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35.7570000000 38.2230000000 39.8670000000 + 4991 3 0.0 1 1.500000 34.1130000000 38.2230000000 38.2230000000 + 4992 3 0.0 -1 1.500000 34.1130000000 38.2230000000 38.2230000000 + 4993 3 0.0 1 1.500000 39.8670000000 34.1130000000 39.8670000000 + 4994 3 0.0 -1 1.500000 39.8670000000 34.1130000000 39.8670000000 + 4995 3 0.0 1 1.500000 39.8670000000 35.7570000000 38.2230000000 + 4996 3 0.0 -1 1.500000 39.8670000000 35.7570000000 38.2230000000 + 4997 3 0.0 1 1.500000 38.2230000000 35.7570000000 39.8670000000 + 4998 3 0.0 -1 1.500000 38.2230000000 35.7570000000 39.8670000000 + 4999 3 0.0 1 1.500000 38.2230000000 34.1130000000 38.2230000000 + 5000 3 0.0 -1 1.500000 38.2230000000 34.1130000000 38.2230000000 + diff --git a/examples/USER/eff/ECP/SiC/bulk/in.SiC b/examples/USER/eff/ECP/SiC/bulk/in.SiC new file mode 100644 index 0000000000..2ce74232a6 --- /dev/null +++ b/examples/USER/eff/ECP/SiC/bulk/in.SiC @@ -0,0 +1,41 @@ +variable sname index SiC +variable nstep equal 100 + +units electron +newton on +boundary p p p + +atom_style electron + +read_data data.${sname} + +pair_style eff/cut 20.0 limit_eradius pressure_with_evirials ecp 1 Si 2 C +pair_coeff * * +pair_coeff 1 s 0.320852 2.283269 0.814857 +pair_coeff 2 p 22.721015 0.728733 1.103199 17.695345 6.693621 + +communicate single vel yes + +neigh_modify one 4000 page 40000 + +compute energies all pair eff/cut +variable eke equal c_energies[1] +variable epauli equal c_energies[2] +variable ecoul equal c_energies[3] +variable erres equal c_energies[4] +variable etotalnew equal c_energies[1]+c_energies[2]+c_energies[3]+c_energies[4] + +thermo ${nstep} +thermo_style custom step etotal pe ke v_etotalnew v_eke v_epauli v_ecoul v_erres +thermo_modify format float %16.8f +thermo_modify lost warn norm yes flush yes + +# Minimization + +min_style cg +dump 1 all xyz ${nstep} ${sname}.min.xyz +dump 2 all custom ${nstep} ${sname}.min.lammpstrj id type q spin eradius x y z fx fy fz erforce +dump 3 all custom ${nstep} ${sname}.data.restart id type q spin eradius x y z +min_modify line quadratic +minimize 0 1e-8 100000 1000000 + diff --git a/examples/USER/eff/ECP/SiH4/data.SiH4 b/examples/USER/eff/ECP/SiH4/data.SiH4 index 1170e747c3..84c9ae8f19 100644 --- a/examples/USER/eff/ECP/SiH4/data.SiH4 +++ b/examples/USER/eff/ECP/SiH4/data.SiH4 @@ -9,7 +9,7 @@ Created using cfg2lammps (c) AJB-2009 Masses -1 9.012182 +1 28.086589324618736 2 1.007940 3 1.000000 diff --git a/examples/USER/eff/ECP/SiH4/in.SiH4 b/examples/USER/eff/ECP/SiH4/in.SiH4 index 2e958c0e60..f670e6fefd 100644 --- a/examples/USER/eff/ECP/SiH4/in.SiH4 +++ b/examples/USER/eff/ECP/SiH4/in.SiH4 @@ -15,7 +15,7 @@ atom_style electron read_data data.${sname} -pair_style eff/cut 1000.0 +pair_style eff/cut 1000.0 ecp 1 Si pair_coeff * * compute energies all pair eff/cut diff --git a/examples/USER/eff/ECP/SiH4/in.SiH4.ang b/examples/USER/eff/ECP/SiH4/in.SiH4.ang index bd1b369024..c5fc4fc376 100644 --- a/examples/USER/eff/ECP/SiH4/in.SiH4.ang +++ b/examples/USER/eff/ECP/SiH4/in.SiH4.ang @@ -14,7 +14,7 @@ atom_style electron read_data data.${sname} -pair_style eff/cut 529.177249 +pair_style eff/cut 529.177249 ecp 1 Si pair_coeff * * compute energies all pair eff/cut