666de878ad
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10558 f3b2605a-c512-4ea7-a41b-209d697bcdaa
139 lines
5.6 KiB
Plaintext
139 lines
5.6 KiB
Plaintext
# needs description
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# STEP THE GATE VOLTAGE UP
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# NEED TO TURN OFF T EQNS FOR VACUUM
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# HACK need to define well and open bcs
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echo both
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#variable iter equal 2 # need two for potential to affect density
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variable iter1 equal 4 # NOTE <<<<
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variable iter2 equal 25 # NOTE <<<<
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variable r equal 1
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variable nx equal 12 # 30 40 10
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variable mx equal 4 # 4 2
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#variable ny equal ${nx}
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variable ny equal 12 # 30 40
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variable my equal 8 # 12 6
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variable nz equal 1
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variable hx equal 1.0
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variable hy equal ${hx}*${nx}/${ny}
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variable l equal -${hx}*${nx}
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variable u equal ${hx}*${nx}
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variable w equal ${hy}*${my}
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variable q equal ${hx}*${mx}
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variable y equal ${nx}+1-${mx}
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variable T equal 300
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variable S equal 1
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variable n0 equal 0.00007
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variable J0 equal 40.0 # 100.0 40.0
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variable Vs equal 1.0
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#variable Vg equal 1.0 # 10.0 0.0
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variable tol equal 0.01
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#################################################
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atom_style atomic
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timestep 0.001
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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-schrodinger-slice SiVacuum_ddm_schrodinger.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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# surfaces & regions
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variable a equal $l-${tol}
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variable b equal $l+$q+${tol}
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variable c equal -$w-${tol}
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variable d equal $w+${tol}
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variable e equal $l+$q-${tol}
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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 lbc $a $b -INF INF -INF INF
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variable a equal $u-$q-${tol}
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variable b equal $u+${tol}
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variable e equal $u-$q+${tol}
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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 rbc $a $b -INF INF -INF INF
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variable a equal -$w-${tol}
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variable b equal $w+${tol}
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variable c equal $l+$q-${tol}
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variable d equal $u-$q+${tol}
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fix_modify AtC mesh create_elementset wire $c $d $a $b -INF INF
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fix_modify AtC mesh create_nodeset wire $c $d $a $b -INF INF
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variable e equal $c+2*${tol}
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variable f equal $c+${tol}
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fix_modify AtC mesh create_nodeset lwire $c $e $a $b -INF INF
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fix_modify AtC mesh create_faceset lwire $f INF $a $b -INF INF
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variable e equal $d-2*${tol}
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variable f equal $d-${tol}
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fix_modify AtC mesh create_nodeset rwire $e $d $a $b -INF INF
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fix_modify AtC mesh create_faceset rwire -INF $f $a $b -INF INF
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variable e equal $a+2*${tol}
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fix_modify AtC mesh create_nodeset bwire $c $d $a $e -INF INF
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variable e equal $b-2*${tol}
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fix_modify AtC mesh create_nodeset twire $c $d $e $b -INF INF
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# new material
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fix_modify AtC material wire Si
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# simplify
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fix_modify AtC extrinsic one_dimensional x wire $y
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#fix_modify AtC extrinsic poisson_solver iterative
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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 implicit 1
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fix_modify AtC extrinsic schrodinger_poisson_solver self_consistency ${iter1}
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#fix_modify AtC extrinsic conserve density 10
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fix_modify AtC extrinsic schrodinger_poisson_solver conserve flux ${iter2}
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fix_modify AtC extrinsic schrodinger_poisson_solver initial_fermi_level 0.1
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fix_modify AtC extrinsic schrodinger_poisson_solver safe_fermi_increment 0.1
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#fix_modify AtC extrinsic initial_fermi_level 0.5
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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 initial electron_temperature all $T
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fix_modify AtC fix electron_temperature all $T # <<<
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#fix_modify AtC unfix electron_temperature wire
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fix_modify AtC fix electron_temperature lbc $T
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fix_modify AtC fix electron_temperature rbc $T
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### NOTE there seems to be leakage into the vacuum
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# electric potential ic
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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
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fix_modify AtC fix electric_potential rbc ${Vs}
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#fix_modify AtC fix electric_potential bot ${Vg} # remove this if Vg=0
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# electron density ic
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fix_modify AtC initial electron_density all 0
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fix_modify AtC fix electron_density all 0
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fix_modify AtC unfix electron_density wire
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fix_modify AtC initial electron_density wire ${n0}
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fix_modify AtC fix electron_density twire 0.0
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fix_modify AtC fix electron_density bwire 0.0
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fix_modify AtC fix electron_density lwire ${n0}
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fix_modify AtC fix electron_density rwire ${n0}
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#fix_modify AtC fix electron_density lbc ${n0}
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#fix_modify AtC fix electron_density rbc ${n0}
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fix_modify AtC unfix electron_density lwire
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fix_modify AtC unfix electron_density rwire
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fix_modify AtC fix_flux electron_density lwire -${J0} # <<<<
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fix_modify AtC fix_flux electron_density rwire ${J0} # <<<<
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# HACK
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#fix_modify AtC fix electron_density all 0
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# electron wavefunction ic/bcs
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fix_modify AtC initial electron_wavefunction all 0.0
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fix_modify AtC fix electron_wavefunction top 0.0
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fix_modify AtC fix electron_wavefunction bot 0.0
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fix_modify AtC fix electron_wavefunction all 0
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fix_modify AtC unfix electron_wavefunction wire
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#fix_modify AtC fix electron_wavefunction lwire 0.0 # <<<< bit of hack
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#fix_modify AtC fix electron_wavefunction rwire 0.0 # <<<< bit of hack
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fix_modify AtC fix electron_wavefunction twire 0.0
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fix_modify AtC fix electron_wavefunction bwire 0.0
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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 schrodinger-poisson2d_JconstraintFE $r full_text binary tensor_components
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fix_modify AtC mesh output schrodinger-poisson2dMESH
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run $r
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# NOW BIAS
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