fcb81d2b48
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12110 f3b2605a-c512-4ea7-a41b-209d697bcdaa
43 lines
1.3 KiB
Plaintext
43 lines
1.3 KiB
Plaintext
variable sname index SiC
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variable nstep equal 100
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units electron
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newton on
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boundary p p p
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atom_style electron
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read_data data.${sname}
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pair_style eff/cut 20.0 limit/eradius pressure/evirials ecp 1 Si 2 C
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pair_coeff * *
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pair_coeff 1 s 0.320852 2.283269 0.814857
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pair_coeff 2 p 22.721015 0.728733 1.103199 17.695345 6.693621
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comm_modify vel yes
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neigh_modify one 4000 page 40000
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compute energies all pair eff/cut
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variable eke equal c_energies[1]
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variable epauli equal c_energies[2]
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variable ecoul equal c_energies[3]
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variable erres equal c_energies[4]
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variable etotalnew equal c_energies[1]+c_energies[2]+c_energies[3]+c_energies[4]
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thermo ${nstep}
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thermo_style custom step etotal pe ke v_etotalnew v_eke v_epauli v_ecoul v_erres
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thermo_modify format float %16.8f
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thermo_modify lost warn norm yes flush yes
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# Minimization
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min_style cg
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dump 1 all xyz ${nstep} ${sname}.min.xyz
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compute 1 all property/atom spin eradius erforce
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dump 2 all custom ${nstep} ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
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dump 3 all custom ${nstep} ${sname}.data.restart id type q c_1[1] c_1[2] x y z
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min_modify line quadratic
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minimize 0 1e-8 100000 1000000
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