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lammps/examples/USER/atc/drift_diffusion/ddm_schrodinger.screen
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ddm_schrodinger.screen
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LAMMPS (24 Aug 2013)
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}
timestep 9.9999999999999995475e-08
atom_style atomic
lattice fcc 1.0
Lattice spacing in x,y,z = 1 1 1
region simRegion block 0 $L 0 1 0 1
region simRegion block 0 10 0 1 0 1
boundary f p p
create_box 1 simRegion
Created orthogonal box = (0 0 0) to (10 1 1)
4 by 1 by 1 MPI processor grid
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
ATC: constructing drift_diffusion-schrodinger coupling with parameter file Si_ddm_schrodinger.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 1 materials defined from Si_ddm_schrodinger.mat
ATC: creating drift_diffusion extrinsic model
ATC: 1 materials defined from Si_ddm_schrodinger.mat
ATC: 1 materials defined from Si_ddm_schrodinger.mat
# ID part keywords nx ny nz region
fix_modify AtC mesh create $N 1 1 simRegion f p p
fix_modify AtC mesh create 40 1 1 simRegion f p p
ATC: created uniform mesh with 164 nodes, 41 unique nodes, and 40 elements
variable a equal $L-0.1
variable a equal 10-0.1
variable b equal $L+0.1
variable b equal 10+0.1
fix_modify AtC mesh create_nodeset lbc -0.1 0.1 -INF INF -INF INF
ATC: created nodeset lbc with 1 nodes
fix_modify AtC mesh create_nodeset rbc $a $b -INF INF -INF INF
fix_modify AtC mesh create_nodeset rbc 9.9000000000000003553 $b -INF INF -INF INF
fix_modify AtC mesh create_nodeset rbc 9.9000000000000003553 10.099999999999999645 -INF INF -INF INF
ATC: created nodeset rbc with 1 nodes
# 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 initial electron_temperature all 30000
fix_modify AtC fix electron_temperature all $T
fix_modify AtC fix electron_temperature all 30000
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
thermo 1
# 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 output ddm_schrodingerFE 1 text
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
fix_modify AtC extrinsic electron_integration implicit 1
fix_modify AtC extrinsic schrodinger_poisson_solver self_consistency 1 # 100
ERROR: Illegal fix_modify command (../fix.cpp:104)
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