666de878ad
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10558 f3b2605a-c512-4ea7-a41b-209d697bcdaa
42 lines
1.3 KiB
Plaintext
42 lines
1.3 KiB
Plaintext
# needs description
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# note the units
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units metal
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variable nx equal 40
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variable h equal 0.25
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variable L equal $h*${nx}
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variable T equal 300
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variable n0 equal 0.000025
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variable V equal 5.
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variable E equal -0.0001
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variable s equal 0.0001
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atom_style atomic
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timestep 0.0
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boundary f f f
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lattice fcc 1.0
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region BOX block 0 $L 0 1 0 1
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create_box 1 BOX
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mass * 1.0
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atom_modify sort 0 1
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fix AtC all atc drift_diffusion Si_ddm.mat
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fix_modify AtC mesh create ${nx} 1 1 BOX f p p
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# boundary conditions
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fix_modify AtC mesh create_nodeset lbc -0.1 0.1 -INF INF -INF INF
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fix_modify AtC mesh create_faceset rbc -INF $L -INF INF -INF INF
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fix_modify AtC internal_quadrature off
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fix_modify AtC control thermal none
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fix_modify AtC extrinsic electron_integration explicit 1
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# fix temperature
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fix_modify AtC fix temperature all $T
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fix_modify AtC fix electron_temperature all $T
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# fix electron density
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fix_modify AtC fix electron_density all ${n0}
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# bcs for electric potential
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fix_modify AtC initial electric_potential all 0
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fix_modify AtC fix electric_potential lbc $V
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fix_modify AtC fix_flux electric_potential rbc $E
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fix_modify AtC source electric_potential all $s
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thermo 1
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thermo_style custom step cpu
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fix_modify AtC output poisson1d_noatomsFE 1 text
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run 1
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