80 lines
3.0 KiB
Plaintext
80 lines
3.0 KiB
Plaintext
LAMMPS (30 Aug 2013)
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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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timestep 9.9999999999999995475e-08
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atom_style atomic
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lattice fcc 1.0
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Lattice spacing in x,y,z = 1 1 1
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region simRegion block 0 $L 0 1 0 1
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region simRegion block 0 10 0 1 0 1
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boundary f p p
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create_box 1 simRegion
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Created orthogonal box = (0 0 0) to (10 1 1)
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4 by 1 by 1 MPI processor grid
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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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ATC: constructing drift_diffusion-schrodinger coupling with parameter file Si_ddm_schrodinger.mat
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ATC: version 2.0
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ATC: peratom PE compute created with ID: 3
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ATC: 1 materials defined from Si_ddm_schrodinger.mat
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ATC: creating drift_diffusion extrinsic model
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ATC: 1 materials defined from Si_ddm_schrodinger.mat
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ATC: 1 materials defined from 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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fix_modify AtC mesh create 40 1 1 simRegion f p p
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ATC: created uniform mesh with 164 nodes, 41 unique nodes, and 40 elements
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variable a equal $L-0.1
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variable a equal 10-0.1
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variable b equal $L+0.1
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variable b equal 10+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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ATC: created nodeset lbc with 1 nodes
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fix_modify AtC mesh create_nodeset rbc $a $b -INF INF -INF INF
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fix_modify AtC mesh create_nodeset rbc 9.9000000000000003553 $b -INF INF -INF INF
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fix_modify AtC mesh create_nodeset rbc 9.9000000000000003553 10.099999999999999645 -INF INF -INF INF
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ATC: created nodeset rbc with 1 nodes
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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 initial electron_temperature all 30000
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fix_modify AtC fix electron_temperature all $T
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fix_modify AtC fix electron_temperature all 30000
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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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thermo 1
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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 output ddm_schrodingerFE 1 text
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ATC: Warning : text output can create _LARGE_ files
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ATC: output custom names:
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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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ERROR: Illegal fix_modify command (../fix.cpp:104)
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