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lammps/examples/USER/atc/drift_diffusion/in.finite_well
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in.finite_well
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#needs description
echo both
units metal
variable E equal 0.1
variable L equal 10.0
#variable N equal 100
variable N equal 80
variable T equal 1000
variable n0 equal 0.0001
variable dn equal 2.0*${n0}
variable dt equal 0.0000001
variable s equal 1
timestep ${dt}
atom_style atomic
lattice fcc 1.0
variable a equal 0.5*$L
region simRegion block -$a $a 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 SiGe_ddm_schrodinger.mat
# ID part keywords nx ny nz region
fix_modify AtC mesh create $N 1 1 simRegion f p p
variable a equal 0.2*$L+0.001
fix_modify AtC mesh create_elementset well -$a $a -INF INF -INF INF
fix_modify AtC mesh create_nodeset well -$a $a -INF INF -INF INF
fix_modify AtC material well Ge
variable b equal $a-0.002
fix_modify AtC mesh create_nodeset lbc -$a -$b -INF INF -INF INF
fix_modify AtC mesh create_nodeset rbc $b $a -INF INF -INF INF
# ics/bcs
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 all -0.001
#fix_modify AtC fix electron_density well 0.002
#
fix_modify AtC initial electric_potential all 0.0
#fix_modify AtC fix electric_potential lbc 0.5
#fix_modify AtC fix electric_potential rbc 0.5
fix_modify AtC fix electric_potential lbc 0.0
fix_modify AtC fix electric_potential rbc 0.0
#
fix_modify AtC initial electron_wavefunction all 0.0
fix_modify AtC fix electron_wavefunction lbc 0.0
fix_modify AtC fix electron_wavefunction rbc 0.0
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 finite_wellFE $s text
fix_modify AtC extrinsic electron_integration implicit 3
fix_modify AtC extrinsic schrodinger_poisson_solver self_consistency 3 # 30
variable m equal 1*$s
# (A) no field
run $m
# (B) fixed boundary field
fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 1
fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 1
run $m
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