666de878ad
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10558 f3b2605a-c512-4ea7-a41b-209d697bcdaa
76 lines
2.5 KiB
Plaintext
76 lines
2.5 KiB
Plaintext
#needs description
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echo both
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units metal
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variable E equal 0.1
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variable L equal 10.0
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#variable N equal 100
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variable N equal 80
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variable T equal 1000
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variable n0 equal 0.0001
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variable dn equal 2.0*${n0}
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variable dt equal 0.0000001
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variable s equal 1
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timestep ${dt}
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atom_style atomic
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lattice fcc 1.0
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variable a equal 0.5*$L
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region simRegion block -$a $a 0 1 0 1
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boundary f p p
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create_box 1 simRegion
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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 SiGe_ddm_schrodinger.mat
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# ID part keywords nx ny nz region
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fix_modify AtC mesh create $N 1 1 simRegion f p p
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variable a equal 0.2*$L+0.001
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fix_modify AtC mesh create_elementset well -$a $a -INF INF -INF INF
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fix_modify AtC mesh create_nodeset well -$a $a -INF INF -INF INF
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fix_modify AtC material well Ge
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variable b equal $a-0.002
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fix_modify AtC mesh create_nodeset lbc -$a -$b -INF INF -INF INF
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fix_modify AtC mesh create_nodeset rbc $b $a -INF INF -INF INF
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# ics/bcs
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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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#
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fix_modify AtC initial electron_temperature all $T
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fix_modify AtC fix electron_temperature all $T
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#
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fix_modify AtC initial electron_density all 0.0
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#fix_modify AtC fix electron_density all -0.001
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#fix_modify AtC fix electron_density well 0.002
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#
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fix_modify AtC initial electric_potential all 0.0
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#fix_modify AtC fix electric_potential lbc 0.5
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#fix_modify AtC fix electric_potential rbc 0.5
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fix_modify AtC fix electric_potential lbc 0.0
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fix_modify AtC fix electric_potential rbc 0.0
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#
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fix_modify AtC initial electron_wavefunction all 0.0
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fix_modify AtC fix electron_wavefunction lbc 0.0
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fix_modify AtC fix electron_wavefunction rbc 0.0
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thermo $s
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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 finite_wellFE $s text
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fix_modify AtC extrinsic electron_integration implicit 3
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fix_modify AtC extrinsic schrodinger_poisson_solver self_consistency 3 # 30
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variable m equal 1*$s
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# (A) no field
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run $m
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# (B) fixed boundary field
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fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 1
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fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 1
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run $m
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