in.Li.bohr
1d4a6440d108lammm-master-deprecated

in.Li.bohr
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			variable sname index Li.bohr
			log ${sname}.spe.log

			units electron
			newton off
			boundary p p p
			dielectric 1.0

			atom_style electron

			read_data data.${sname}

			pair_style eff/cut 20.88 1 1
			pair_coeff * *

			communicate single vel yes

			neigh_modify one 2000 page 20000

			compute peratom all stress/atom
			compute p all reduce sum c_peratom[1] c_peratom[2] c_peratom[3]
			variable press equal -(c_p[1]+c_p[2]+c_p[3])/(3*vol)

			compute effTemp all temp/eff
			compute effPress all pressure effTemp

			compute energies all pair eff/cut
			variable eke equal c_energies[1]
			variable epauli equal c_energies[2]
			variable estatics equal c_energies[3]
			variable errestrain equal c_energies[4]

			thermo 10
			thermo_style custom step etotal pe ke v_eke v_epauli v_estatics v_errestrain press v_press temp
			thermo_modify temp effTemp press effPress

			min_style cg
			minimize 0 1e-6 100 2000

			fix 0 all temp/rescale/eff 1 0.0 3000.0 0.02 0.5

			fix 1 all npt/eff temp 3000.0 3000.0 0.1 iso 1e7 1e7 1.0
			dump 1 all custom 100 ${sname}.spe.lammpstrj id type q spin eradius x y z

			run 1000