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lammps/examples/USER/atc/drift_diffusion/in.convective_pulse
6297a32d9b46lammm-master-deprecated

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in.convective_pulse
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# DESCRIPTION: haynes-schockley
echo both
units metal
variable V equal 5000.0
variable n0 equal 0.085
variable dn equal 2.0*${n0}
variable dt equal 0.0005
variable s equal 10
timestep ${dt}
atom_style atomic
lattice fcc 1.0
region simRegion block -50 50 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 convective_drift_diffusion Cu_cddm.mat
# ID part keywords nx ny nz region
fix_modify AtC mesh create 100 1 1 simRegion f p p
fix_modify AtC material all Cu
fix_modify AtC mesh create_nodeset lbc -50.0 -50.0 -INF INF -INF INF
fix_modify AtC mesh create_nodeset rbc 50.0 50.0 -INF INF -INF INF
# fix a temperature
fix_modify AtC initial temperature all 300.0
#fix_modify AtC initial electron_temperature all 300.0
fix_modify AtC fix electron_temperature all 300.
#fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5.0 300. 300.
fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 ${dn} ${n0}
#fix_modify AtC fix electron_density all ${n0}
# isolate system:
# diffusion: dn/dx = 0
# drift : n = 0
fix_modify AtC fix electron_density lbc ${n0}
fix_modify AtC fix electron_density rbc ${n0}
fix_modify AtC fix temperature lbc 300.0
fix_modify AtC fix temperature rbc 300.0
fix_modify AtC fix electron_temperature lbc 300.0
fix_modify AtC fix electron_temperature rbc 300.0
fix_modify AtC fix electric_potential all 0.
fix_modify AtC extrinsic electron_integration implicit
# electron velocity
fix_modify AtC initial electron_velocity x all 0.
#fix_modify AtC fix electron_velocity x all 0.
fix_modify AtC initial electron_velocity y all 0.
fix_modify AtC fix electron_velocity y all 0
fix_modify AtC initial electron_velocity z all 0.
fix_modify AtC fix electron_velocity z all 0.
# 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 convective_pulseFE $s text binary
thermo $s
#run 100
# free electric field and allow shielding
fix_modify AtC unfix electric_potential all
fix_modify AtC fix electric_potential lbc -$V
fix_modify AtC fix electric_potential rbc 0
fix_modify AtC source electric_potential all ${n0}
fix_modify AtC extrinsic electron_integration implicit 10
run 100
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