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