mirror of https://gitlab.com/QEF/q-e.git
585 lines
35 KiB
Plaintext
585 lines
35 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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Lee, H., Poncé, S., Bushick, K., Hajinazar, S., Lafuente-Bartolome, J.,Leveillee, J.,
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Lian, C., Lihm, J., Macheda, F., Mori, H., Paudyal, H., Sio, W., Tiwari, S.,
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Zacharias, M., Zhang, X., Bonini, N., Kioupakis, E., Margine, E.R., and Giustino F.,
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npj Comput Mater 9, 156 (2023)
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Program EPW v.5.8 starts on 9Jan2024 at 13:44:47
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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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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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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 4 processors
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MPI processes distributed on 1 nodes
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K-points division: npool = 4
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34848 MiB available memory on the printing compute node when the environment starts
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Reading input from epw3.in
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WARNING: The specified dis_win_min is ignored.
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You should instead use bands_skipped = 'exclude_bands = ...'
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to control the lower bound of band manifold.
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Reading supplied temperature list.
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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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-------------------------------------------------------------------
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Using gan.ukk from disk
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-------------------------------------------------------------------
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Symmetries of Bravais lattice: 24
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Symmetries of crystal: 12
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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 = 52Mb
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VmPeak = 3742Mb
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===================================================================
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Using uniform q-mesh: 30 30 30
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Size of q point mesh for interpolation: 27000
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Using uniform MP k-mesh: 30 30 30
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Size of k point mesh for interpolation: 5460
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Max number of k points per pool: 1366
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Fermi energy coarse grid = 11.381868 eV
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===================================================================
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Fermi energy is read from the input file: Ef = 12.976050 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 = 7 ebndmin = 13.076 eV
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ibndmax = 7 ebndmax = 13.265 eV
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Number of ep-matrix elements per pool : 8196 ~= 64.03 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 26103
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We only need to compute 66 q-points
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Valence band maximum = 11.381868 eV
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Conduction band minimum = 13.076041 eV
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Temperature 300.000 K
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Mobility CB Fermi level = 12.756135 eV
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Temperature 400.000 K
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Mobility CB Fermi level = 12.642636 eV
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===================================================================
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Scattering rate for IBTE
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===================================================================
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Restart and restart_step 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 = 0.300000 eV
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This is computed with respect to the fine Fermi level 12.976050 eV
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Only states between 12.676050 eV and 13.276050 eV will be included
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Save matrix elements larger than threshold: 0.137174211248E-24
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Progression iq (fine) = 50/ 66
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Adaptative smearing el-ph = Min: 41.587839 meV
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Max: 58.669645 meV
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300.000 12.7561 0.999999E+13
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400.000 12.6426 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 = 78Mb
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VmPeak = 3878Mb
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===================================================================
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Number of elements per core 89
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Symmetry mapping finished
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=============================================================================================
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BTE in the self-energy relaxation time approximation (SERTA)
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=============================================================================================
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=============================================================================================
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Temp Fermi Elec density Population SR Drift Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.7561 0.10000E+14 0.00000E+00 0.167144E+03 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.167144E+03 0.000000E+00
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0.72737E-07 0.000000E+00 0.000000E+00 0.115241E+05
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400.000 12.6426 0.10000E+14 0.00000E+00 0.423415E+03 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.423415E+03 0.000000E+00
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0.16238E-07 0.000000E+00 0.000000E+00 0.557982E+04
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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 Elec density Population SR Drift Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.7561 0.10000E+14 0.00000E+00 0.219477E+03 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.219477E+03 0.000000E+00
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0.12719E-07 0.000000E+00 0.000000E+00 0.772938E+04
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400.000 12.6426 0.10000E+14 0.00000E+00 0.584594E+03 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.584594E+03 0.000000E+00
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-0.47123E-07 0.000000E+00 0.000000E+00 0.487719E+04
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0.772938E+04 Max error
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Iteration number: 2
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=============================================================================================
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Temp Fermi Elec density Population SR Drift Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.7561 0.10000E+14 0.00000E+00 0.240623E+03 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.240623E+03 0.000000E+00
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-0.73909E-06 0.000000E+00 0.000000E+00 0.957297E+04
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400.000 12.6426 0.10000E+14 0.00000E+00 0.650296E+03 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.650296E+03 0.000000E+00
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-0.30882E-06 0.000000E+00 0.000000E+00 0.524884E+04
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0.184359E+04 Max error
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Iteration number: 3
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=============================================================================================
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Temp Fermi Elec density Population SR Drift Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.7561 0.10000E+14 0.00000E+00 0.247488E+03 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.247488E+03 0.000000E+00
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-0.77108E-06 0.000000E+00 0.000000E+00 0.872986E+04
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400.000 12.6426 0.10000E+14 0.00000E+00 0.675549E+03 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.675549E+03 0.000000E+00
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-0.30426E-06 0.000000E+00 0.000000E+00 0.512603E+04
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0.843111E+03 Max error
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Iteration number: 4
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=============================================================================================
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Temp Fermi Elec density Population SR Drift Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.7561 0.10000E+14 0.00000E+00 0.250176E+03 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.250176E+03 0.000000E+00
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-0.11488E-05 0.000000E+00 0.000000E+00 0.911797E+04
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400.000 12.6426 0.10000E+14 0.00000E+00 0.685757E+03 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.685757E+03 0.000000E+00
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-0.40948E-06 0.000000E+00 0.000000E+00 0.517064E+04
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0.388111E+03 Max error
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Iteration number: 5
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=============================================================================================
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Temp Fermi Elec density Population SR Drift Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.7561 0.10000E+14 0.00000E+00 0.251072E+03 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.251072E+03 0.000000E+00
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-0.12896E-05 0.000000E+00 0.000000E+00 0.893944E+04
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400.000 12.6426 0.10000E+14 0.00000E+00 0.689709E+03 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.689709E+03 0.000000E+00
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-0.44538E-06 0.000000E+00 0.000000E+00 0.515478E+04
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0.178531E+03 Max error
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Iteration number: 6
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=============================================================================================
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Temp Fermi Elec density Population SR Drift Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.7561 0.10000E+14 0.00000E+00 0.251415E+03 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.251415E+03 0.000000E+00
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-0.15121E-05 0.000000E+00 0.000000E+00 0.902157E+04
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400.000 12.6426 0.10000E+14 0.00000E+00 0.691297E+03 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.691297E+03 0.000000E+00
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-0.50545E-06 0.000000E+00 0.000000E+00 0.516045E+04
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0.821320E+02 Max error
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Iteration number: 7
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=============================================================================================
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Temp Fermi Elec density Population SR Drift Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.7561 0.10000E+14 0.00000E+00 0.251531E+03 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.251531E+03 0.000000E+00
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-0.16595E-05 0.000000E+00 0.000000E+00 0.898379E+04
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400.000 12.6426 0.10000E+14 0.00000E+00 0.691915E+03 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.691915E+03 0.000000E+00
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-0.54652E-06 0.000000E+00 0.000000E+00 0.515843E+04
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0.377827E+02 Max error
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Iteration number: 8
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=============================================================================================
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Temp Fermi Elec density Population SR Drift Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.7561 0.10000E+14 0.00000E+00 0.251575E+03 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.251575E+03 0.000000E+00
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-0.18143E-05 0.000000E+00 0.000000E+00 0.900117E+04
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400.000 12.6426 0.10000E+14 0.00000E+00 0.692162E+03 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.692162E+03 0.000000E+00
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-0.58972E-06 0.000000E+00 0.000000E+00 0.515915E+04
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0.173821E+02 Max error
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Iteration number: 9
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=============================================================================================
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Temp Fermi Elec density Population SR Drift Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.7561 0.10000E+14 0.00000E+00 0.251590E+03 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.251590E+03 0.000000E+00
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-0.19395E-05 0.000000E+00 0.000000E+00 0.899317E+04
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400.000 12.6426 0.10000E+14 0.00000E+00 0.692258E+03 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.692258E+03 0.000000E+00
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-0.62595E-06 0.000000E+00 0.000000E+00 0.515889E+04
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0.799574E+01 Max error
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Iteration number: 10
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=============================================================================================
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Temp Fermi Elec density Population SR Drift Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.7561 0.10000E+14 0.00000E+00 0.251596E+03 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.251596E+03 0.000000E+00
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-0.20560E-05 0.000000E+00 0.000000E+00 0.899685E+04
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400.000 12.6426 0.10000E+14 0.00000E+00 0.692297E+03 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.692297E+03 0.000000E+00
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-0.65995E-06 0.000000E+00 0.000000E+00 0.515898E+04
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0.367886E+01 Max error
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Iteration number: 11
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=============================================================================================
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Temp Fermi Elec density Population SR Drift Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.7561 0.10000E+14 0.00000E+00 0.251598E+03 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.251598E+03 0.000000E+00
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-0.21564E-05 0.000000E+00 0.000000E+00 0.899516E+04
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400.000 12.6426 0.10000E+14 0.00000E+00 0.692312E+03 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.692312E+03 0.000000E+00
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-0.69010E-06 0.000000E+00 0.000000E+00 0.515895E+04
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0.169193E+01 Max error
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Iteration number: 12
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=============================================================================================
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Temp Fermi Elec density Population SR Drift Elec mobility
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[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.7561 0.10000E+14 0.00000E+00 0.251599E+03 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.251599E+03 0.000000E+00
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-0.22465E-05 0.000000E+00 0.000000E+00 0.899594E+04
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400.000 12.6426 0.10000E+14 0.00000E+00 0.692318E+03 0.000000E+00 0.000000E+00
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0.00000E+00 0.000000E+00 0.692318E+03 0.000000E+00
|
|
-0.71760E-06 0.000000E+00 0.000000E+00 0.515896E+04
|
|
|
|
0.778765E+00 Max error
|
|
Iteration number: 13
|
|
|
|
=============================================================================================
|
|
Temp Fermi Elec density Population SR Drift Elec mobility
|
|
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 12.7561 0.10000E+14 0.00000E+00 0.251599E+03 0.000000E+00 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.251599E+03 0.000000E+00
|
|
-0.23257E-05 0.000000E+00 0.000000E+00 0.899558E+04
|
|
400.000 12.6426 0.10000E+14 0.00000E+00 0.692320E+03 0.000000E+00 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.692320E+03 0.000000E+00
|
|
-0.74233E-06 0.000000E+00 0.000000E+00 0.515896E+04
|
|
|
|
0.357888E+00 Max error
|
|
Iteration number: 14
|
|
|
|
=============================================================================================
|
|
Temp Fermi Elec density Population SR Drift Elec mobility
|
|
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 12.7561 0.10000E+14 0.00000E+00 0.251599E+03 0.000000E+00 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.251599E+03 0.000000E+00
|
|
-0.23961E-05 0.000000E+00 0.000000E+00 0.899575E+04
|
|
400.000 12.6426 0.10000E+14 0.00000E+00 0.692321E+03 0.000000E+00 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.692321E+03 0.000000E+00
|
|
-0.76473E-06 0.000000E+00 0.000000E+00 0.515896E+04
|
|
|
|
0.164969E+00 Max error
|
|
Iteration number: 15
|
|
|
|
=============================================================================================
|
|
Temp Fermi Elec density Population SR Drift Elec mobility
|
|
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 12.7561 0.10000E+14 0.00000E+00 0.251599E+03 0.000000E+00 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.251599E+03 0.000000E+00
|
|
-0.24582E-05 0.000000E+00 0.000000E+00 0.899567E+04
|
|
400.000 12.6426 0.10000E+14 0.00000E+00 0.692321E+03 0.000000E+00 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.692321E+03 0.000000E+00
|
|
-0.78494E-06 0.000000E+00 0.000000E+00 0.515896E+04
|
|
|
|
0.756010E-01 Max error
|
|
Iteration number: 16
|
|
|
|
=============================================================================================
|
|
Temp Fermi Elec density Population SR Drift Elec mobility
|
|
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 12.7561 0.10000E+14 0.00000E+00 0.251599E+03 0.000000E+00 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.251599E+03 0.000000E+00
|
|
-0.25133E-05 0.000000E+00 0.000000E+00 0.899571E+04
|
|
400.000 12.6426 0.10000E+14 0.00000E+00 0.692322E+03 0.000000E+00 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.692322E+03 0.000000E+00
|
|
-0.80321E-06 0.000000E+00 0.000000E+00 0.515896E+04
|
|
|
|
0.350364E-01 Max error
|
|
Iteration number: 17
|
|
|
|
=============================================================================================
|
|
Temp Fermi Elec density Population SR Drift Elec mobility
|
|
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 12.7561 0.10000E+14 0.00000E+00 0.251599E+03 0.000000E+00 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.251599E+03 0.000000E+00
|
|
-0.25621E-05 0.000000E+00 0.000000E+00 0.899569E+04
|
|
400.000 12.6426 0.10000E+14 0.00000E+00 0.692322E+03 0.000000E+00 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.692322E+03 0.000000E+00
|
|
-0.81972E-06 0.000000E+00 0.000000E+00 0.515896E+04
|
|
|
|
0.158902E-01 Max error
|
|
Iteration number: 18
|
|
|
|
=============================================================================================
|
|
Temp Fermi Elec density Population SR Drift Elec mobility
|
|
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 12.7561 0.10000E+14 0.00000E+00 0.251599E+03 0.000000E+00 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.251599E+03 0.000000E+00
|
|
-0.26052E-05 0.000000E+00 0.000000E+00 0.899570E+04
|
|
400.000 12.6426 0.10000E+14 0.00000E+00 0.692322E+03 0.000000E+00 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.692322E+03 0.000000E+00
|
|
-0.83463E-06 0.000000E+00 0.000000E+00 0.515896E+04
|
|
|
|
0.751168E-02 Max error
|
|
Iteration number: 19
|
|
|
|
=============================================================================================
|
|
Temp Fermi Elec density Population SR Drift Elec mobility
|
|
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 12.7561 0.10000E+14 0.00000E+00 0.251599E+03 0.000000E+00 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.251599E+03 0.000000E+00
|
|
-0.26434E-05 0.000000E+00 0.000000E+00 0.899569E+04
|
|
400.000 12.6426 0.10000E+14 0.00000E+00 0.692322E+03 0.000000E+00 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.692322E+03 0.000000E+00
|
|
-0.84811E-06 0.000000E+00 0.000000E+00 0.515896E+04
|
|
|
|
0.327716E-02 Max error
|
|
Iteration number: 20
|
|
|
|
=============================================================================================
|
|
Temp Fermi Elec density Population SR Drift Elec mobility
|
|
[K] [eV] [cm^-3] [e per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 12.7561 0.10000E+14 0.00000E+00 0.251599E+03 0.000000E+00 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.251599E+03 0.000000E+00
|
|
-0.26772E-05 0.000000E+00 0.000000E+00 0.899570E+04
|
|
400.000 12.6426 0.10000E+14 0.00000E+00 0.692322E+03 0.000000E+00 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.692322E+03 0.000000E+00
|
|
-0.86028E-06 0.000000E+00 0.000000E+00 0.515896E+04
|
|
|
|
0.166559E-02 Max error
|
|
Iteration number: 21
|
|
=============================================================================================
|
|
The iteration reached the maximum but did not converge.
|
|
=============================================================================================
|
|
|
|
|
|
Unfolding on the coarse grid
|
|
elphon_wrap : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
INITIALIZATION:
|
|
|
|
|
|
|
|
|
|
Electron-Phonon interpolation
|
|
ephwann : 14.07s CPU 14.38s WALL ( 1 calls)
|
|
ep-interp : 10.16s CPU 10.46s WALL ( 66 calls)
|
|
|
|
DynW2B : 0.04s CPU 0.05s WALL ( 66 calls)
|
|
HamW2B : 5.66s CPU 5.78s WALL ( 92205 calls)
|
|
ephW2Bp : 0.61s CPU 0.71s WALL ( 66 calls)
|
|
ephW2B : 0.05s CPU 0.05s WALL ( 46 calls)
|
|
print_ibte : 0.23s CPU 0.24s WALL ( 66 calls)
|
|
vmewan2bloch : 0.05s CPU 0.05s WALL ( 158 calls)
|
|
vmewan2bloch : 0.05s CPU 0.05s WALL ( 158 calls)
|
|
|
|
|
|
Total program execution
|
|
EPW : 14.08s CPU 14.39s WALL
|
|
|
|
% Copyright (C) 2016-2023 EPW-Collaboration
|
|
|
|
===============================================================================
|
|
Please consider citing the following papers.
|
|
|
|
% Paper describing the method on which EPW relies
|
|
F. Giustino and M. L. Cohen and S. G. Louie, Phys. Rev. B 76, 165108 (2007)
|
|
|
|
% Papers describing the EPW software
|
|
H. Lee et al., npj Comput. Mater. 9, 156 (2023)
|
|
S. Ponc\'e, E.R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
|
|
J. Noffsinger et al., Comput. Phys. Commun. 181, 2140 (2010)
|
|
|
|
|
|
% Since you used the [lpolar] input, please consider also citing
|
|
C. Verdi and F. Giustino, Phys. Rev. Lett. 115, 176401 (2015)
|
|
|
|
% Since you used the [scattering/iterative_bte] input, please consider also citing
|
|
S. Ponc\'e, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)
|
|
F. Macheda and N. Bonini, Phys. Rev. B 98, 201201 (2018)
|
|
|
|
% Since you used the [adapt_smearing] input, please consider also citing
|
|
F. Macheda and N. Bonini, Phys. Rev. B 98, 201201 (2018)
|
|
|
|
For your convenience, this information is also reported in the
|
|
functionality-dependent EPW.bib file.
|
|
===============================================================================
|
|
|