mirror of https://gitlab.com/QEF/q-e.git
866 lines
50 KiB
Plaintext
866 lines
50 KiB
Plaintext
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``:oss/
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`.+s+. .+ys--yh+ `./ss+.
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-sh//yy+` +yy +yy -+h+-oyy
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-yh- .oyy/.-sh. .syo-.:sy- /yh
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`.-.` `yh+ -oyyyo. `/syys: oys `.`
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`/+ssys+-` `sh+ ` oys` .:osyo`
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-yh- ./syyooyo` .sys+/oyo--yh/
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`yy+ .-:-. `-/+/:` -sh-
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/yh. oys
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``..---hho---------` .---------..` `.-----.` -hd+---.
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`./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:`
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+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
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-yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs
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-yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo`
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.sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh:
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`sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+
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`-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.`
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+os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:`
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syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo
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/yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh
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-yh- ```````````````` ````````` `` `` oys
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-+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:
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shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`
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S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
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Comput. Phys. Commun. 209, 116 (2016)
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Program EPW v.5.2.0 starts on 30Sep2019 at 12:49:23
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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------------------------------------------------------------------------
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RESTART - RESTART - RESTART - RESTART
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Restart is done without reading PWSCF save file.
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Be aware that some consistency checks are therefore not done.
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------------------------------------------------------------------------
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--
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bravais-lattice index = 0
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lattice parameter (a_0) = 0.0000 a.u.
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unit-cell volume = 0.0000 (a.u.)^3
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number of atoms/cell = 0
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number of atomic types = 0
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kinetic-energy cut-off = 0.0000 Ry
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charge density cut-off = 0.0000 Ry
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Exchange-correlation= not set
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( -1 -1 -1 -1 -1 -1 -1)
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celldm(1)= 0.00000 celldm(2)= 0.00000 celldm(3)= 0.00000
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celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
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crystal axes: (cart. coord. in units of a_0)
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a(1) = ( 0.0000 0.0000 0.0000 )
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a(2) = ( 0.0000 0.0000 0.0000 )
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a(3) = ( 0.0000 0.0000 0.0000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( 0.0000 0.0000 0.0000 )
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b(2) = ( 0.0000 0.0000 0.0000 )
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b(3) = ( 0.0000 0.0000 0.0000 )
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Atoms inside the unit cell:
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Cartesian axes
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site n. atom mass positions (a_0 units)
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No symmetry!
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s frac. trans.
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G cutoff = 0.0000 ( 0 G-vectors) FFT grid: ( 0, 0, 0)
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number of k points= 0
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cart. coord. in units 2pi/a_0
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cryst. coord.
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EPW : 0.00s CPU 0.00s WALL
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EPW : 0.00s CPU 0.00s WALL
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No wavefunction gauge setting applied
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-------------------------------------------------------------------
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Using gan.ukk from disk
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-------------------------------------------------------------------
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Using kmap and kgmap from disk
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Do not need to read .epb files; read .fmt files
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Band disentanglement is used: nbndsub = 14
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Computes the analytic long-range interaction for polar materials [lpolar]
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Construct the Wigner-Seitz cell using Wannier centers and atomic positions
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Number of WS vectors for electrons 35
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Number of WS vectors for phonons 25
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Number of WS vectors for electron-phonon 29
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Maximum number of cores for efficient parallelization 116
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Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file
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Finished reading Wann rep data from file
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===================================================================
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Memory usage: VmHWM = 13Mb
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VmPeak = 288Mb
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===================================================================
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Using uniform q-mesh: 12 12 12
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Size of q point mesh for interpolation: 1728
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Using uniform MP k-mesh: 12 12 12
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Size of k point mesh for interpolation: 266
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Max number of k points per pool: 266
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Fermi energy coarse grid = 0.000000 eV
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===================================================================
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Fermi energy is read from the input file: Ef = 11.481872 eV
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===================================================================
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Skipping the first 12 bands:
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The Fermi level will be determined with 12.00000 electrons
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ibndmin = 4 ebndmin = 0.816
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ibndmax = 6 ebndmax = 0.837
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Number of ep-matrix elements per pool : 14364 ~= 112.22 Kb (@ 8 bytes/ DP)
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A selecq.fmt file was found but re-created because selecqread == .FALSE.
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Number selected, total 50 148
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Number selected, total 100 1443
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Number selected, total 150 1715
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We only need to compute 162 q-points
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Valence band maximum = 11.381872 eV
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Conduction band minimum = 13.076046 eV
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Temperature 100.000 K
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Mobility VB Fermi level = 11.517589 eV
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Temperature 300.000 K
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Mobility VB Fermi level = 11.804356 eV
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===================================================================
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Scattering rate for IBTE
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===================================================================
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Restart and restart_freq inputs deactivated (restart point at every q-points).
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No intermediate mobility will be shown.
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Fermi Surface thickness = 0.400000 eV
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This is computed with respect to the fine Fermi level 11.481872 eV
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Only states between 11.081872 eV and 11.881872 eV will be included
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Save matrix elements larger than threshold: 0.372108862978E-23
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Progression iq (fine) = 50/ 162
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Adaptative smearing = Min: 1.414214 meV
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Max: 293.598268 meV
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Progression iq (fine) = 100/ 162
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Adaptative smearing = Min: 28.908168 meV
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Max: 319.311801 meV
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Progression iq (fine) = 150/ 162
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Adaptative smearing = Min: 48.994326 meV
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Max: 149.060965 meV
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100.000 11.5176 0.999992E+13
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300.000 11.8044 0.100000E+14
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epmatkqread automatically changed to .TRUE. as all scattering have been computed.
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===================================================================
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Memory usage: VmHWM = 23Mb
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VmPeak = 315Mb
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===================================================================
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Number of elements per core 3458
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Symmetry mapping finished
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=============================================================================================
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Temp Fermi Hole density Population SR Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 11.5176 0.99999E+13 -0.12925E-25 0.768013E-02 0.000000E+00 -0.659269E-18
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0.000000E+00 0.768013E-02 0.000000E+00
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0.000000E+00 0.000000E+00 0.573515E+04
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300.000 11.8044 0.10000E+14 0.12408E-22 0.585729E+01 -0.465362E-18 0.000000E+00
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-0.775604E-18 0.585729E+01 0.000000E+00
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0.000000E+00 0.000000E+00 0.184230E+03
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=============================================================================================
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Start solving iterative Boltzmann Transport Equation
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=============================================================================================
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Iteration number: 1
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=============================================================================================
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Temp Fermi Hole density Population SR Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 11.5176 0.99999E+13 0.38774E-25 0.875421E-02 0.000000E+00 0.000000E+00
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0.000000E+00 0.875421E-02 0.000000E+00
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0.000000E+00 0.000000E+00 0.268384E+04
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300.000 11.8044 0.10000E+14 -0.13183E-22 0.715968E+01 -0.620483E-18 0.000000E+00
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0.000000E+00 0.715968E+01 0.000000E+00
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0.000000E+00 0.000000E+00 0.178828E+03
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0.268384E+04 Max error
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Iteration number: 2
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=============================================================================================
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Temp Fermi Hole density Population SR Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 11.5176 0.99999E+13 0.00000E+00 0.892767E-02 0.000000E+00 -0.155122E-18
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0.000000E+00 0.892767E-02 0.000000E+00
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0.000000E+00 0.000000E+00 0.430789E+04
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300.000 11.8044 0.10000E+14 -0.16285E-23 0.747575E+01 -0.930725E-18 0.000000E+00
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-0.930725E-18 0.747575E+01 0.000000E+00
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0.000000E+00 0.000000E+00 0.184688E+03
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0.162405E+04 Max error
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Iteration number: 3
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=============================================================================================
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Temp Fermi Hole density Population SR Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 11.5176 0.99999E+13 -0.12925E-25 0.895605E-02 0.000000E+00 -0.155122E-18
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0.000000E+00 0.895605E-02 0.000000E+00
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0.000000E+00 0.000000E+00 0.344292E+04
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300.000 11.8044 0.10000E+14 -0.25849E-25 0.755262E+01 -0.930725E-18 0.000000E+00
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-0.930725E-18 0.755262E+01 0.000000E+00
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0.000000E+00 0.000000E+00 0.184952E+03
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0.864973E+03 Max error
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Iteration number: 4
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=============================================================================================
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Temp Fermi Hole density Population SR Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 11.5176 0.99999E+13 0.10097E-27 0.896066E-02 0.000000E+00 0.000000E+00
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0.000000E+00 0.896066E-02 0.000000E+00
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0.000000E+00 0.000000E+00 0.390331E+04
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300.000 11.8044 0.10000E+14 0.13287E-22 0.757143E+01 -0.930725E-18 0.000000E+00
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0.000000E+00 0.757143E+01 0.000000E+00
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0.000000E+00 0.000000E+00 0.185683E+03
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0.460397E+03 Max error
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Iteration number: 5
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=============================================================================================
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Temp Fermi Hole density Population SR Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 11.5176 0.99999E+13 0.10097E-27 0.896142E-02 0.000000E+00 0.775611E-19
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0.000000E+00 0.896142E-02 0.000000E+00
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0.000000E+00 0.000000E+00 0.365810E+04
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300.000 11.8044 0.10000E+14 -0.14863E-22 0.757604E+01 -0.930725E-18 0.000000E+00
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-0.620483E-18 0.757604E+01 0.000000E+00
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0.000000E+00 0.000000E+00 0.185736E+03
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0.245210E+03 Max error
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Iteration number: 6
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=============================================================================================
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Temp Fermi Hole density Population SR Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 11.5176 0.99999E+13 0.13026E-25 0.896154E-02 0.000000E+00 0.000000E+00
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0.000000E+00 0.896154E-02 0.000000E+00
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0.000000E+00 0.000000E+00 0.378862E+04
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300.000 11.8044 0.10000E+14 -0.11658E-22 0.757716E+01 -0.930725E-18 0.000000E+00
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-0.620483E-18 0.757716E+01 0.000000E+00
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0.000000E+00 0.000000E+00 0.185841E+03
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0.130518E+03 Max error
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Iteration number: 7
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=============================================================================================
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Temp Fermi Hole density Population SR Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 11.5176 0.99999E+13 0.25748E-25 0.896156E-02 0.000000E+00 0.000000E+00
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0.000000E+00 0.896156E-02 0.000000E+00
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0.000000E+00 0.000000E+00 0.371911E+04
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300.000 11.8044 0.10000E+14 -0.17061E-23 0.757744E+01 -0.930725E-18 0.000000E+00
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0.000000E+00 0.757744E+01 0.000000E+00
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0.000000E+00 0.000000E+00 0.185850E+03
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0.695141E+02 Max error
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Iteration number: 8
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=============================================================================================
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Temp Fermi Hole density Population SR Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 11.5176 0.99999E+13 -0.12824E-25 0.896156E-02 0.000000E+00 0.000000E+00
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0.000000E+00 0.896156E-02 0.000000E+00
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0.000000E+00 0.000000E+00 0.375611E+04
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300.000 11.8044 0.10000E+14 0.13235E-22 0.757751E+01 -0.930725E-18 0.000000E+00
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-0.310242E-18 0.757751E+01 0.000000E+00
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0.000000E+00 0.000000E+00 0.185865E+03
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0.370005E+02 Max error
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Iteration number: 9
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=============================================================================================
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Temp Fermi Hole density Population SR Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 11.5176 0.99999E+13 0.12824E-25 0.896156E-02 0.000000E+00 0.000000E+00
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0.000000E+00 0.896156E-02 0.000000E+00
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0.000000E+00 0.000000E+00 0.373640E+04
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300.000 11.8044 0.10000E+14 0.14941E-22 0.757752E+01 -0.930725E-18 0.000000E+00
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-0.310242E-18 0.757752E+01 0.000000E+00
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0.000000E+00 0.000000E+00 0.185866E+03
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0.197064E+02 Max error
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Iteration number: 10
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=============================================================================================
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Temp Fermi Hole density Population SR Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 11.5176 0.99999E+13 0.25950E-25 0.896156E-02 0.000000E+00 -0.775611E-19
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0.000000E+00 0.896156E-02 0.000000E+00
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0.000000E+00 0.000000E+00 0.374689E+04
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300.000 11.8044 0.10000E+14 -0.51699E-25 0.757753E+01 -0.930725E-18 0.000000E+00
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-0.310242E-18 0.757753E+01 0.000000E+00
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0.000000E+00 0.000000E+00 0.185869E+03
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0.104893E+02 Max error
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Iteration number: 11
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=============================================================================================
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Temp Fermi Hole density Population SR Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 11.5176 0.99999E+13 -0.13026E-25 0.896156E-02 0.000000E+00 0.000000E+00
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0.000000E+00 0.896156E-02 0.000000E+00
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0.000000E+00 0.000000E+00 0.374130E+04
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300.000 11.8044 0.10000E+14 0.77548E-25 0.757753E+01 -0.930725E-18 0.000000E+00
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-0.930725E-18 0.757753E+01 0.000000E+00
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0.000000E+00 0.000000E+00 0.185869E+03
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0.558655E+01 Max error
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Iteration number: 12
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=============================================================================================
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Temp Fermi Hole density Population SR Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 11.5176 0.99999E+13 0.13026E-25 0.896156E-02 0.000000E+00 0.000000E+00
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0.000000E+00 0.896156E-02 0.000000E+00
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0.000000E+00 0.000000E+00 0.374428E+04
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300.000 11.8044 0.10000E+14 -0.11555E-22 0.757753E+01 -0.930725E-18 0.000000E+00
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-0.930725E-18 0.757753E+01 0.000000E+00
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0.000000E+00 0.000000E+00 0.185869E+03
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0.297360E+01 Max error
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Iteration number: 13
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=============================================================================================
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Temp Fermi Hole density Population SR Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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100.000 11.5176 0.99999E+13 0.25748E-25 0.896156E-02 0.000000E+00 -0.155122E-18
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0.000000E+00 0.896156E-02 0.000000E+00
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0.000000E+00 0.000000E+00 0.374269E+04
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300.000 11.8044 0.10000E+14 0.14812E-22 0.757753E+01 -0.930725E-18 0.000000E+00
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-0.620483E-18 0.757753E+01 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.185869E+03
|
|
|
|
0.158372E+01 Max error
|
|
|
|
Iteration number: 14
|
|
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
100.000 11.5176 0.99999E+13 0.12824E-25 0.896156E-02 0.000000E+00 -0.155122E-18
|
|
0.000000E+00 0.896156E-02 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.374354E+04
|
|
300.000 11.8044 0.10000E+14 0.13287E-22 0.757753E+01 -0.930725E-18 0.000000E+00
|
|
-0.930725E-18 0.757753E+01 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.185869E+03
|
|
|
|
0.842986E+00 Max error
|
|
|
|
Iteration number: 15
|
|
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
100.000 11.5176 0.99999E+13 -0.13026E-25 0.896156E-02 0.000000E+00 0.155122E-18
|
|
0.000000E+00 0.896156E-02 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.374309E+04
|
|
300.000 11.8044 0.10000E+14 0.13183E-22 0.757753E+01 -0.930725E-18 0.000000E+00
|
|
-0.310242E-18 0.757753E+01 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.185869E+03
|
|
|
|
0.448967E+00 Max error
|
|
|
|
Iteration number: 16
|
|
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
100.000 11.5176 0.99999E+13 -0.12824E-25 0.896156E-02 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.896156E-02 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.374333E+04
|
|
300.000 11.8044 0.10000E+14 -0.13183E-22 0.757753E+01 -0.930725E-18 0.000000E+00
|
|
-0.930725E-18 0.757753E+01 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.185869E+03
|
|
|
|
0.238978E+00 Max error
|
|
|
|
Iteration number: 17
|
|
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
100.000 11.5176 0.99999E+13 0.13026E-25 0.896156E-02 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.896156E-02 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.374320E+04
|
|
300.000 11.8044 0.10000E+14 0.14863E-22 0.757753E+01 -0.930725E-18 0.000000E+00
|
|
-0.620483E-18 0.757753E+01 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.185869E+03
|
|
|
|
0.127277E+00 Max error
|
|
|
|
Iteration number: 18
|
|
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
100.000 11.5176 0.99999E+13 -0.12925E-25 0.896156E-02 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.896156E-02 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.374327E+04
|
|
300.000 11.8044 0.10000E+14 0.16027E-23 0.757753E+01 -0.930725E-18 0.000000E+00
|
|
-0.155121E-17 0.757753E+01 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.185869E+03
|
|
|
|
0.677479E-01 Max error
|
|
|
|
Iteration number: 19
|
|
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
100.000 11.5176 0.99999E+13 0.12925E-25 0.896156E-02 0.000000E+00 0.155122E-18
|
|
0.000000E+00 0.896156E-02 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.374323E+04
|
|
300.000 11.8044 0.10000E+14 -0.14838E-22 0.757753E+01 -0.930725E-18 0.000000E+00
|
|
-0.310242E-18 0.757753E+01 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.185869E+03
|
|
|
|
0.360816E-01 Max error
|
|
|
|
Iteration number: 20
|
|
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
100.000 11.5176 0.99999E+13 -0.10097E-27 0.896156E-02 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.896156E-02 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.374325E+04
|
|
300.000 11.8044 0.10000E+14 0.11529E-22 0.757753E+01 -0.930725E-18 0.000000E+00
|
|
-0.620483E-18 0.757753E+01 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.185869E+03
|
|
|
|
0.192058E-01 Max error
|
|
|
|
Iteration number: 21
|
|
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
100.000 11.5176 0.99999E+13 -0.10097E-27 0.896156E-02 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.896156E-02 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.374324E+04
|
|
300.000 11.8044 0.10000E+14 -0.16802E-23 0.757753E+01 -0.930725E-18 0.000000E+00
|
|
-0.620483E-18 0.757753E+01 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.185869E+03
|
|
|
|
0.102287E-01 Max error
|
|
|
|
Iteration number: 22
|
|
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
100.000 11.5176 0.99999E+13 -0.10097E-27 0.896156E-02 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.896156E-02 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.374325E+04
|
|
300.000 11.8044 0.10000E+14 -0.13312E-22 0.757753E+01 -0.930725E-18 0.000000E+00
|
|
-0.620483E-18 0.757753E+01 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.185869E+03
|
|
|
|
0.544466E-02 Max error
|
|
|
|
Iteration number: 23
|
|
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
100.000 11.5176 0.99999E+13 -0.10097E-27 0.896156E-02 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.896156E-02 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.374324E+04
|
|
300.000 11.8044 0.10000E+14 0.14812E-22 0.757753E+01 -0.930725E-18 0.000000E+00
|
|
-0.620483E-18 0.757753E+01 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.185869E+03
|
|
|
|
0.289972E-02 Max error
|
|
|
|
Iteration number: 24
|
|
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
100.000 11.5176 0.99999E+13 -0.10097E-27 0.896156E-02 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.896156E-02 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.374324E+04
|
|
300.000 11.8044 0.10000E+14 -0.11529E-22 0.757753E+01 -0.930725E-18 0.000000E+00
|
|
-0.310242E-18 0.757753E+01 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.185869E+03
|
|
|
|
0.154351E-02 Max error
|
|
|
|
Iteration number: 25
|
|
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
100.000 11.5176 0.99999E+13 -0.10097E-27 0.896156E-02 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.896156E-02 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.374324E+04
|
|
300.000 11.8044 0.10000E+14 0.14941E-22 0.757753E+01 -0.930725E-18 0.000000E+00
|
|
0.000000E+00 0.757753E+01 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.185869E+03
|
|
|
|
0.822038E-03 Max error
|
|
|
|
Iteration number: 26
|
|
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
100.000 11.5176 0.99999E+13 -0.10097E-27 0.896156E-02 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.896156E-02 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.374324E+04
|
|
300.000 11.8044 0.10000E+14 -0.11529E-22 0.757753E+01 -0.930725E-18 0.000000E+00
|
|
-0.620483E-18 0.757753E+01 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.185869E+03
|
|
|
|
0.437568E-03 Max error
|
|
|
|
Iteration number: 27
|
|
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
100.000 11.5176 0.99999E+13 -0.10097E-27 0.896156E-02 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.896156E-02 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.374324E+04
|
|
300.000 11.8044 0.10000E+14 -0.11529E-22 0.757753E+01 -0.930725E-18 0.000000E+00
|
|
-0.620483E-18 0.757753E+01 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.185869E+03
|
|
|
|
0.233038E-03 Max error
|
|
|
|
Iteration number: 28
|
|
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
100.000 11.5176 0.99999E+13 -0.10097E-27 0.896156E-02 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.896156E-02 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.374324E+04
|
|
300.000 11.8044 0.10000E+14 -0.11529E-22 0.757753E+01 -0.930725E-18 0.000000E+00
|
|
-0.620483E-18 0.757753E+01 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.185869E+03
|
|
|
|
0.124046E-03 Max error
|
|
|
|
Iteration number: 29
|
|
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
100.000 11.5176 0.99999E+13 -0.10097E-27 0.896156E-02 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.896156E-02 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.374324E+04
|
|
300.000 11.8044 0.10000E+14 -0.11529E-22 0.757753E+01 -0.930725E-18 0.000000E+00
|
|
-0.620483E-18 0.757753E+01 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.185869E+03
|
|
|
|
0.660637E-04 Max error
|
|
|
|
Iteration number: 30
|
|
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
100.000 11.5176 0.99999E+13 -0.10097E-27 0.896156E-02 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.896156E-02 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.374324E+04
|
|
300.000 11.8044 0.10000E+14 -0.11529E-22 0.757753E+01 -0.930725E-18 0.000000E+00
|
|
-0.620483E-18 0.757753E+01 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.185869E+03
|
|
|
|
0.351658E-04 Max error
|
|
|
|
Iteration number: 31
|
|
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
100.000 11.5176 0.99999E+13 -0.10097E-27 0.896156E-02 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.896156E-02 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.374324E+04
|
|
300.000 11.8044 0.10000E+14 -0.11529E-22 0.757753E+01 -0.930725E-18 0.000000E+00
|
|
-0.620483E-18 0.757753E+01 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.185869E+03
|
|
|
|
0.187283E-04 Max error
|
|
|
|
Iteration number: 32
|
|
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
100.000 11.5176 0.99999E+13 -0.10097E-27 0.896156E-02 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.896156E-02 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.374324E+04
|
|
300.000 11.8044 0.10000E+14 -0.11529E-22 0.757753E+01 -0.930725E-18 0.000000E+00
|
|
-0.620483E-18 0.757753E+01 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.185869E+03
|
|
|
|
0.996915E-05 Max error
|
|
|
|
Iteration number: 33
|
|
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
100.000 11.5176 0.99999E+13 -0.10097E-27 0.896156E-02 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.896156E-02 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.374324E+04
|
|
300.000 11.8044 0.10000E+14 -0.11529E-22 0.757753E+01 -0.930725E-18 0.000000E+00
|
|
-0.620483E-18 0.757753E+01 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.185869E+03
|
|
|
|
0.530926E-05 Max error
|
|
|
|
Iteration number: 34
|
|
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
100.000 11.5176 0.99999E+13 -0.10097E-27 0.896156E-02 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.896156E-02 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.374324E+04
|
|
300.000 11.8044 0.10000E+14 -0.11529E-22 0.757753E+01 -0.930725E-18 0.000000E+00
|
|
-0.620483E-18 0.757753E+01 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.185869E+03
|
|
|
|
0.282615E-05 Max error
|
|
|
|
Iteration number: 35
|
|
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
100.000 11.5176 0.99999E+13 -0.10097E-27 0.896156E-02 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.896156E-02 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.374324E+04
|
|
300.000 11.8044 0.10000E+14 -0.11529E-22 0.757753E+01 -0.930725E-18 0.000000E+00
|
|
-0.620483E-18 0.757753E+01 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.185869E+03
|
|
|
|
0.150512E-05 Max error
|
|
|
|
Iteration number: 36
|
|
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
100.000 11.5176 0.99999E+13 -0.10097E-27 0.896156E-02 0.000000E+00 0.000000E+00
|
|
0.000000E+00 0.896156E-02 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.374324E+04
|
|
300.000 11.8044 0.10000E+14 -0.11529E-22 0.757753E+01 -0.930725E-18 0.000000E+00
|
|
-0.620483E-18 0.757753E+01 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.185869E+03
|
|
|
|
0.801185E-06 Max error
|
|
|
|
Unfolding on the coarse grid
|
|
elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
INITIALIZATION:
|
|
|
|
|
|
|
|
|
|
Electron-Phonon interpolation
|
|
ephwann : 37.14s CPU 37.77s WALL ( 1 calls)
|
|
ep-interp : 20.42s CPU 21.02s WALL ( 162 calls)
|
|
|
|
DynW2B : 0.03s CPU 0.03s WALL ( 162 calls)
|
|
HamW2B : 6.05s CPU 6.07s WALL ( 43491 calls)
|
|
ephW2Bp : 3.26s CPU 3.79s WALL ( 162 calls)
|
|
ephW2B : 0.70s CPU 0.70s WALL ( 583 calls)
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print_ibte : 0.22s CPU 0.23s WALL ( 162 calls)
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vmewan2bloch : 0.54s CPU 0.54s WALL ( 1328 calls)
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vmewan2bloch : 0.54s CPU 0.54s WALL ( 1328 calls)
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kpoint_paral : 0.00s CPU 0.00s WALL ( 1 calls)
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Total program execution
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EPW : 37.14s CPU 37.77s WALL
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Please consider citing:
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S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
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In addition, since you have used the following functionalities, please cite:
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scattering :: S. Ponce, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)
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iterative_bte :: S. Ponce, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)
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iterative_bte :: F. Macheda and N. Bonini, Phys. Rev. B 98, 201201 (2018)
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adapt_smearing :: F. Macheda and N. Bonini, Phys. Rev. B 98, 201201 (2018)
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