forked from lijiext/lammps
67 lines
2.3 KiB
Plaintext
67 lines
2.3 KiB
Plaintext
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# needs description
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# DESCRIPTION: haynes-schockley
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# poisson eqn for E-field: epsilon phi,xx = -e (n - p + N_D - N_A)
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# w/ E = phi,x
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echo both
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units metal
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variable dt equal 0.0000001
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variable s equal 1
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variable L equal 10.0
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variable N equal 40
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variable T equal 30000.0
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variable E equal 0.5
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timestep ${dt}
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atom_style atomic
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lattice fcc 1.0
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region simRegion block 0 $L 0 1 0 1
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boundary f p p
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create_box 1 simRegion
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mass 1 1.0 # need to keep this
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atom_modify sort 0 1
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# ID group atc PhysicsType ParameterFile
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fix AtC all atc drift_diffusion-schrodinger Si_ddm_schrodinger.mat
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# ID part keywords nx ny nz region
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fix_modify AtC mesh create $N 1 1 simRegion f p p
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variable a equal $L-0.1
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variable b equal $L+0.1
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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_nodeset rbc $a $b -INF INF -INF INF
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# ics/bcs : density consistent with wave function
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fix_modify AtC initial temperature all 300.0
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fix_modify AtC fix temperature all 300.0
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fix_modify AtC initial electron_temperature all $T
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fix_modify AtC fix electron_temperature all $T
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fix_modify AtC initial electron_density all 0.0
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#fix_modify AtC fix electron_density lbc 0
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#fix_modify AtC fix electron_density rbc 0
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fix_modify AtC initial electric_potential all 0.0
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fix_modify AtC initial electron_wavefunction all 0.0
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fix_modify AtC fix electron_wavefunction lbc 0
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fix_modify AtC fix electron_wavefunction rbc 0
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thermo $s
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# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n
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thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5]
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thermo_modify format 1 %5i format 2 %7.2g
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fix_modify AtC output ddm_schrodingerFE $s text
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fix_modify AtC extrinsic electron_integration implicit 1
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fix_modify AtC extrinsic schrodinger_poisson_solver self_consistency 1 # 100
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fix_modify AtC unfix electric_potential all
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# ends zero
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fix_modify AtC fix electric_potential lbc 0
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fix_modify AtC fix electric_potential rbc 0
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run 1
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# ends from gradient
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fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 0
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fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 0
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run 1
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