666de878ad
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10558 f3b2605a-c512-4ea7-a41b-209d697bcdaa
74 lines
2.5 KiB
Plaintext
74 lines
2.5 KiB
Plaintext
# needs description
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echo both
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variable nx equal 80 # 80 # 40
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variable ny equal ${nx}
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variable nz equal 1
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variable h equal 1.0
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variable l equal -$h
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variable u equal $h
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#variable l equal -$h*${nx}
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#variable u equal $h*${nx}
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variable T equal 300
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variable n0 equal 0.005
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variable S equal 1
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variable V equal 5.
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# STEP THE GATE VOLTAGE UP
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atom_style atomic
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timestep 0.0
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boundary f f f
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lattice fcc 1.0
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region BOX block $l $u $l $u 0 1
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create_box 1 BOX
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mass * 12.01
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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 CNT_ddm.mat
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# ID part keywords nx ny nz region
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fix_modify AtC mesh create ${nx} ${ny} ${nz} BOX f f p
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#fix_modify AtC extrinsic poisson_solver iterative
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# boundary conditions
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variable a equal $l-0.1
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variable b equal $l+0.1
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fix_modify AtC mesh create_nodeset bot -INF INF $a $b -INF INF
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fix_modify AtC mesh create_nodeset rbc $a $b -INF INF -INF INF
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variable a equal $u-0.1
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variable b equal $u+0.1
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fix_modify AtC mesh create_nodeset top -INF INF $a $b -INF INF
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fix_modify AtC mesh create_nodeset lbc $a $b -INF INF -INF INF
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variable a equal -0.1
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variable b equal 0.1
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fix_modify AtC mesh create_nodeset origin -INF INF $a $b -INF INF
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variable a equal -2*$h
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variable b equal 2*$h
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variable a equal -8*$h
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variable b equal 8*$h
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fix_modify AtC mesh create_elementset wire -INF INF $a $b -INF INF
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fix_modify AtC material wire C
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# simplify
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fix_modify AtC internal_quadrature off
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fix_modify AtC control thermal none
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fix_modify AtC extrinsic electron_integration explicit 1
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fix_modify AtC extrinsic poisson_solver iterative
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# isolate system:
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# diffusion: dn/dx = 0
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# drift : n = 0
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# fix temperature
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fix_modify AtC fix temperature all $T
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fix_modify AtC fix electron_temperature all $T
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# fix electron density
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fix_modify AtC fix electron_density all 0
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# NEED TO BE ABLE TO TURN OFF electron integration and just do Poisson solve
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fix_modify AtC fix electron_density origin ${n0}
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# bcs for electric potential
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fix_modify AtC unfix electric_potential all
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fix_modify AtC initial electric_potential all 0
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fix_modify AtC fix electric_potential lbc 0
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fix_modify AtC fix electric_potential rbc $V
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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 poisson2d_noatomsFE 1 full_text
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#fix_modify AtC mesh output poisson2dMESH
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run 1
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