in.poisson1d_noatoms
666de878addclammm-master-deprecated

in.poisson1d_noatoms
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			# needs description
			# note the units
			units metal
			variable nx equal 40
			variable h equal 0.25
			variable L equal $h*${nx}
			variable T equal 300
			variable n0 equal 0.000025
			variable V equal 5.
			variable E equal -0.0001
			variable s equal 0.0001
			atom_style atomic
			timestep 0.0
			boundary f f f
			lattice fcc 1.0
			region BOX block 0 $L 0 1 0 1
			create_box 1 BOX
			mass * 1.0
			atom_modify sort 0 1
			fix AtC all atc drift_diffusion Si_ddm.mat
			fix_modify AtC mesh create ${nx} 1 1 BOX f p p
			# boundary conditions
			fix_modify AtC mesh create_nodeset lbc -0.1 0.1 -INF INF -INF INF
			fix_modify AtC mesh create_faceset rbc -INF $L -INF INF -INF INF
			fix_modify AtC internal_quadrature off
			fix_modify AtC control thermal none
			fix_modify AtC extrinsic electron_integration explicit 1
			# fix temperature
			fix_modify AtC fix temperature all $T
			fix_modify AtC fix electron_temperature all $T
			# fix electron density
			fix_modify AtC fix electron_density all ${n0}
			# bcs for electric potential
			fix_modify AtC initial electric_potential all 0
			fix_modify AtC fix electric_potential lbc $V
			fix_modify AtC fix_flux electric_potential rbc $E
			fix_modify AtC source electric_potential all $s
			thermo 1
			thermo_style custom step cpu
			fix_modify AtC output poisson1d_noatomsFE 1 text
			run 1