mirror of https://gitlab.com/QEF/q-e.git
714 lines
43 KiB
Plaintext
714 lines
43 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 13:27:41
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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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36004 MiB available memory on the printing compute node when the environment starts
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Reading input from epw2.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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WARNING: The use of etf_mem == 3 has been tested and validated for cubic and hexagonal materials.
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For other materials, use with care and possibly use etf_mem == 1.
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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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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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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 mos2.ukk from disk
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-------------------------------------------------------------------
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Area is 31.38708819 [Bohr^2]
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------------------------------------
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Quadrupole tensor is correctly read:
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------------------------------------
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atom dir Qxx Qyy Qzz Qyz Qxz Qxy
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1 x 0.00000 0.00000 0.00000 0.00000 0.00000 -5.53266
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1 y -5.53266 5.53266 0.00000 0.00000 0.00000 0.00000
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1 z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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2 x 0.00000 0.00000 0.00000 0.00000 -0.17419 -0.39121
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2 y -0.39122 0.39121 0.00000 -0.17419 0.00000 0.00000
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2 z 7.85763 7.85763 -0.29698 0.00000 0.00000 0.00000
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3 x 0.00000 0.00000 0.00000 0.00000 0.17419 -0.39121
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3 y -0.39122 0.39121 0.00000 0.17419 0.00000 0.00000
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3 z -7.85763 -7.85763 0.29698 0.00000 0.00000 0.00000
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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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Computes the analytic long-range interaction for polar materials [lpolar]
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Use zone-centred Wigner-Seitz cells
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Number of WS vectors for electrons 19
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Number of WS vectors for phonons 7
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Number of WS vectors for electron-phonon 7
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Maximum number of cores for efficient parallelization 63
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Results may improve by using use_ws == .TRUE.
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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 = 51Mb
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VmPeak = 3739Mb
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===================================================================
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Number of k-points inside fsthick * 1.2 in the full BZ: 140
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Size of k point mesh for interpolation: 48
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Max number of k points per pool: 12
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Fermi energy coarse grid = -5.953587 eV
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===================================================================
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Fermi energy is read from the input file: Ef = -4.346000 eV
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===================================================================
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Skipping the first 24 bands:
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The Fermi level will be determined with 2.00000 electrons
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ibndmin = 3 ebndmin = -3.985 eV
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ibndmax = 4 ebndmax = -3.959 eV
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Number of ep-matrix elements per pool : 216 ~= 1.69 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 100 681
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We only need to compute 108 q-points
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Valence band maximum = -6.084967 eV
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Conduction band minimum = -3.984993 eV
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Temperature 300.000 K
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Mobility CB Fermi level = -4.218922 eV
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Temperature 500.000 K
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Mobility CB Fermi level = -4.391288 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 = 0.400000 eV
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This is computed with respect to the fine Fermi level -4.346000 eV
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Only states between -4.746000 eV and -3.946000 eV will be included
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Save matrix elements larger than threshold: 0.308641975309E-22
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Progression iq (fine) = 100/ 108
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Adaptative smearing el-ph = Min: 4.484979 meV
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Max: 15.384553 meV
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300.000 -4.2189 0.999991E+10
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500.000 -4.3913 0.999997E+10
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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 = 57Mb
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VmPeak = 3870Mb
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===================================================================
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Number of elements per core 424
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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^-2] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 -4.2189 0.99999E+10 -0.43368E-18 0.119966E+02 -0.328003E-16 0.000000E+00
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0.21684E-18 0.328003E-16 0.119966E+02 0.000000E+00
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0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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500.000 -4.3913 0.10000E+11 0.54210E-19 0.358329E+01 0.000000E+00 0.000000E+00
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-0.54210E-19 0.246001E-16 0.358329E+01 0.000000E+00
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0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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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^-2] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 -4.2189 0.99999E+10 0.10842E-18 0.106766E+02 0.131201E-15 0.000000E+00
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0.00000E+00 -0.656005E-16 0.106766E+02 0.000000E+00
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0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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500.000 -4.3913 0.10000E+11 0.00000E+00 0.331462E+01 0.164000E-16 0.000000E+00
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-0.16263E-18 -0.164000E-16 0.331462E+01 0.000000E+00
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0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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0.106766E+02 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^-2] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 -4.2189 0.99999E+10 0.10842E-18 0.104708E+02 -0.328003E-16 0.000000E+00
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0.86736E-18 0.328003E-16 0.104708E+02 0.000000E+00
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0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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500.000 -4.3913 0.10000E+11 -0.81315E-19 0.326431E+01 0.820002E-17 0.000000E+00
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-0.21684E-18 0.820002E-17 0.326431E+01 0.000000E+00
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0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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0.205837E+00 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^-2] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 -4.2189 0.99999E+10 0.32526E-18 0.105145E+02 0.000000E+00 0.000000E+00
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0.00000E+00 -0.328003E-16 0.105145E+02 0.000000E+00
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0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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500.000 -4.3913 0.10000E+11 0.81315E-19 0.327357E+01 -0.820002E-17 0.000000E+00
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-0.21684E-18 0.164000E-16 0.327357E+01 0.000000E+00
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0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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0.436961E-01 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^-2] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 -4.2189 0.99999E+10 -0.10842E-18 0.104860E+02 -0.328003E-16 0.000000E+00
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0.21684E-18 -0.328003E-16 0.104860E+02 0.000000E+00
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0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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500.000 -4.3913 0.10000E+11 0.16263E-18 0.326900E+01 -0.820002E-17 0.000000E+00
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-0.10842E-18 -0.820002E-17 0.326900E+01 0.000000E+00
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0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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0.284243E-01 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^-2] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 -4.2189 0.99999E+10 -0.65052E-18 0.104841E+02 0.328003E-16 0.000000E+00
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-0.21684E-18 0.328003E-16 0.104841E+02 0.000000E+00
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0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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500.000 -4.3913 0.10000E+11 -0.13553E-18 0.326873E+01 0.820002E-17 0.000000E+00
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-0.32526E-18 -0.164000E-16 0.326873E+01 0.000000E+00
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0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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0.197495E-02 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^-2] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 -4.2189 0.99999E+10 0.65052E-18 0.104827E+02 -0.328003E-16 0.000000E+00
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0.21684E-18 -0.328003E-16 0.104827E+02 0.000000E+00
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0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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500.000 -4.3913 0.10000E+11 0.54210E-19 0.326859E+01 0.820002E-17 0.000000E+00
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-0.54210E-19 0.000000E+00 0.326859E+01 0.000000E+00
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0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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0.130939E-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^-2] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 -4.2189 0.99999E+10 0.54210E-18 0.104821E+02 -0.656005E-16 0.000000E+00
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0.65052E-18 0.328003E-16 0.104821E+02 0.000000E+00
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0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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500.000 -4.3913 0.10000E+11 -0.13553E-18 0.326852E+01 0.820002E-17 0.000000E+00
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-0.54210E-19 0.164000E-16 0.326852E+01 0.000000E+00
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0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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0.662439E-03 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^-2] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 -4.2189 0.99999E+10 0.43368E-18 0.104819E+02 0.328003E-16 0.000000E+00
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0.43368E-18 0.328003E-16 0.104819E+02 0.000000E+00
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0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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500.000 -4.3913 0.10000E+11 0.27105E-19 0.326850E+01 0.164000E-16 0.000000E+00
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0.00000E+00 0.164000E-16 0.326850E+01 0.000000E+00
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0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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0.205071E-03 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^-2] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 -4.2189 0.99999E+10 -0.21684E-18 0.104818E+02 0.000000E+00 0.000000E+00
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-0.65052E-18 -0.328003E-16 0.104818E+02 0.000000E+00
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0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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500.000 -4.3913 0.10000E+11 -0.10842E-18 0.326849E+01 -0.820002E-17 0.000000E+00
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-0.21684E-18 0.000000E+00 0.326849E+01 0.000000E+00
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0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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0.924107E-04 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^-2] [e per cell] [cm^2/Vs]
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=============================================================================================
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300.000 -4.2189 0.99999E+10 0.00000E+00 0.104817E+02 0.000000E+00 0.000000E+00
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-0.21684E-18 -0.328003E-16 0.104817E+02 0.000000E+00
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0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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500.000 -4.3913 0.10000E+11 0.81315E-19 0.326849E+01 -0.246001E-16 0.000000E+00
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0.54210E-19 0.246001E-16 0.326849E+01 0.000000E+00
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0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
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0.378974E-04 Max error
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Iteration number: 11
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=============================================================================================
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The iteration reached the maximum but did not converge.
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=============================================================================================
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=============================================================================================
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BTE in the SERTA with B-field
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=============================================================================================
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Number of contributing elements for the master core 5088
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=============================================================================================
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Temp Fermi Elec density Population SR Drift Elec mobility
|
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[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 -4.2189 0.74760E+10 -0.55171E-10 0.160466E+02 -0.309632E-05 0.000000E+00
|
|
0.43368E-18 0.574257E-05 0.160466E+02 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
500.000 -4.3913 0.57680E+10 -0.48147E-11 0.621233E+01 -0.691888E-06 0.000000E+00
|
|
-0.10842E-18 0.105277E-05 0.621233E+01 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
|
|
0.556489E+01 Max error
|
|
|
|
=============================================================================================
|
|
Start solving iterative Boltzmann Transport Equation with B-field
|
|
=============================================================================================
|
|
|
|
Iteration number: 1
|
|
|
|
=============================================================================================
|
|
Temp Fermi Elec density Population SR Drift Elec mobility
|
|
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 -4.2189 0.74760E+10 -0.75351E-10 0.142809E+02 -0.257806E-05 0.000000E+00
|
|
0.52259E-16 0.533637E-05 0.142809E+02 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
500.000 -4.3913 0.57680E+10 0.17103E-10 0.574655E+01 -0.598222E-06 0.000000E+00
|
|
0.58005E-17 0.991252E-06 0.574655E+01 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
|
|
0.176570E+01 Max error
|
|
|
|
Iteration number: 2
|
|
|
|
=============================================================================================
|
|
Temp Fermi Elec density Population SR Drift Elec mobility
|
|
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 -4.2189 0.74760E+10 -0.23036E-08 0.140056E+02 -0.224275E-05 0.000000E+00
|
|
0.75677E-15 0.413813E-05 0.140056E+02 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
500.000 -4.3913 0.57680E+10 -0.20575E-09 0.565932E+01 -0.539642E-06 0.000000E+00
|
|
0.64456E-16 0.794406E-06 0.565932E+01 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
|
|
0.275326E+00 Max error
|
|
|
|
Iteration number: 3
|
|
|
|
=============================================================================================
|
|
Temp Fermi Elec density Population SR Drift Elec mobility
|
|
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 -4.2189 0.74760E+10 -0.35202E-08 0.140641E+02 -0.224563E-05 0.000000E+00
|
|
0.44062E-15 0.408878E-05 0.140641E+02 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
500.000 -4.3913 0.57680E+10 -0.35923E-09 0.567537E+01 -0.539358E-06 0.000000E+00
|
|
0.43260E-16 0.788538E-06 0.567537E+01 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
|
|
0.584477E-01 Max error
|
|
|
|
Iteration number: 4
|
|
|
|
=============================================================================================
|
|
Temp Fermi Elec density Population SR Drift Elec mobility
|
|
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 -4.2189 0.74760E+10 -0.53489E-08 0.140260E+02 -0.230570E-05 0.000000E+00
|
|
0.57853E-15 0.414758E-05 0.140260E+02 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
500.000 -4.3913 0.57680E+10 -0.54594E-09 0.566744E+01 -0.546025E-06 0.000000E+00
|
|
0.49223E-16 0.795944E-06 0.566744E+01 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
|
|
0.380201E-01 Max error
|
|
|
|
Iteration number: 5
|
|
|
|
=============================================================================================
|
|
Temp Fermi Elec density Population SR Drift Elec mobility
|
|
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 -4.2189 0.74760E+10 -0.68104E-08 0.140234E+02 -0.230022E-05 0.000000E+00
|
|
0.34586E-15 0.410623E-05 0.140234E+02 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
500.000 -4.3913 0.57680E+10 -0.70978E-09 0.566698E+01 -0.545899E-06 0.000000E+00
|
|
0.36050E-16 0.791454E-06 0.566698E+01 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
|
|
0.264168E-02 Max error
|
|
|
|
Iteration number: 6
|
|
|
|
=============================================================================================
|
|
Temp Fermi Elec density Population SR Drift Elec mobility
|
|
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 -4.2189 0.74760E+10 -0.85421E-08 0.140216E+02 -0.230393E-05 0.000000E+00
|
|
0.31854E-15 0.411034E-05 0.140216E+02 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
500.000 -4.3913 0.57680E+10 -0.89152E-09 0.566674E+01 -0.546200E-06 0.000000E+00
|
|
0.32797E-16 0.791788E-06 0.566674E+01 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
|
|
0.175143E-02 Max error
|
|
|
|
Iteration number: 7
|
|
|
|
=============================================================================================
|
|
Temp Fermi Elec density Population SR Drift Elec mobility
|
|
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 -4.2189 0.74760E+10 -0.10142E-07 0.140208E+02 -0.230594E-05 0.000000E+00
|
|
0.15981E-15 0.410771E-05 0.140208E+02 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
500.000 -4.3913 0.57680E+10 -0.10638E-08 0.566662E+01 -0.546409E-06 0.000000E+00
|
|
0.22551E-16 0.791541E-06 0.566662E+01 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
|
|
0.886073E-03 Max error
|
|
|
|
Iteration number: 8
|
|
|
|
=============================================================================================
|
|
Temp Fermi Elec density Population SR Drift Elec mobility
|
|
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 -4.2189 0.74760E+10 -0.11868E-07 0.140205E+02 -0.230633E-05 0.000000E+00
|
|
0.76111E-16 0.410686E-05 0.140205E+02 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
500.000 -4.3913 0.57680E+10 -0.12451E-08 0.566658E+01 -0.546450E-06 0.000000E+00
|
|
0.16100E-16 0.791463E-06 0.566658E+01 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
|
|
0.274301E-03 Max error
|
|
|
|
Iteration number: 9
|
|
|
|
=============================================================================================
|
|
Temp Fermi Elec density Population SR Drift Elec mobility
|
|
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 -4.2189 0.74760E+10 -0.13561E-07 0.140204E+02 -0.230668E-05 0.000000E+00
|
|
-0.59631E-16 0.410660E-05 0.140204E+02 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
500.000 -4.3913 0.57680E+10 -0.14236E-08 0.566657E+01 -0.546478E-06 0.000000E+00
|
|
0.66678E-17 0.791439E-06 0.566657E+01 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
|
|
0.123608E-03 Max error
|
|
|
|
Iteration number: 10
|
|
|
|
=============================================================================================
|
|
Temp Fermi Elec density Population SR Drift Elec mobility
|
|
[K] [eV] [cm^-2] [e per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 -4.2189 0.74760E+10 -0.15322E-07 0.140203E+02 -0.230681E-05 0.000000E+00
|
|
-0.16632E-15 0.410642E-05 0.140203E+02 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
500.000 -4.3913 0.57680E+10 -0.16072E-08 0.566656E+01 -0.546490E-06 0.000000E+00
|
|
-0.32526E-18 0.791425E-06 0.566656E+01 0.000000E+00
|
|
0.00000E+00 0.000000E+00 0.000000E+00 0.000000E+00
|
|
|
|
0.506912E-04 Max error
|
|
|
|
Iteration number: 11
|
|
=============================================================================================
|
|
The iteration reached the maximum but did not converge.
|
|
=============================================================================================
|
|
|
|
|
|
=============================================================================================
|
|
Summary and Hall factor
|
|
=============================================================================================
|
|
|
|
=============================================================================================
|
|
BTE in the self-energy relaxation time approximation (SERTA)
|
|
=============================================================================================
|
|
|
|
Temperature: 300.0000 K
|
|
Conductivity tensor without magnetic field | with magnetic field [Siemens]
|
|
0.19221E-07 -0.52551E-25 0.00000E+00 | 0.19221E-07 -0.37088E-14 0.00000E+00
|
|
0.52551E-25 0.19221E-07 0.00000E+00 | 0.68784E-14 0.19221E-07 0.00000E+00
|
|
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
|
|
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
|
|
0.16047E+02 -0.43873E-16 0.00000E+00 | 0.17637E-07 -0.51238E+01 0.00000E+00
|
|
0.43873E-16 0.16047E+02 0.00000E+00 | 0.95027E+01 0.35274E-07 0.00000E+00
|
|
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
|
|
Hall factor
|
|
0.109911E-08 -0.319304E+00 0.000000E+00
|
|
0.592195E+00 0.219821E-08 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.000000E+00
|
|
|
|
Temperature: 500.0000 K
|
|
Conductivity tensor without magnetic field | with magnetic field [Siemens]
|
|
0.57410E-08 0.00000E+00 0.00000E+00 | 0.57410E-08 -0.63940E-15 0.00000E+00
|
|
0.39414E-25 0.57410E-08 0.00000E+00 | 0.97290E-15 0.57410E-08 0.00000E+00
|
|
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
|
|
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
|
|
0.62123E+01 0.00000E+00 0.00000E+00 | 0.26575E-07 -0.29574E+01 0.00000E+00
|
|
0.42649E-16 0.62123E+01 0.00000E+00 | 0.44999E+01 0.30371E-07 0.00000E+00
|
|
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
|
|
Hall factor
|
|
0.427774E-08 -0.476050E+00 0.000000E+00
|
|
0.724351E+00 0.488885E-08 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.000000E+00
|
|
|
|
=============================================================================================
|
|
BTE
|
|
=============================================================================================
|
|
|
|
Temperature: 300.0000 K
|
|
Conductivity tensor without magnetic field | with magnetic field [Siemens]
|
|
0.16793E-07 0.00000E+00 0.00000E+00 | 0.16793E-07 -0.27631E-14 0.00000E+00
|
|
-0.52551E-25 0.16793E-07 0.00000E+00 | 0.49186E-14 0.16793E-07 0.00000E+00
|
|
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
|
|
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
|
|
0.14020E+02 0.00000E+00 0.00000E+00 | -0.14601E-05 -0.43690E+01 0.00000E+00
|
|
-0.43873E-16 0.14020E+02 0.00000E+00 | 0.77774E+01 -0.22709E-05 0.00000E+00
|
|
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
|
|
Hall factor
|
|
-0.104143E-06 -0.311618E+00 0.000000E+00
|
|
0.554720E+00 -0.161974E-06 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.000000E+00
|
|
|
|
Temperature: 500.0000 K
|
|
Conductivity tensor without magnetic field | with magnetic field [Siemens]
|
|
0.52367E-08 -0.39414E-25 0.00000E+00 | 0.52367E-08 -0.50503E-15 0.00000E+00
|
|
0.39414E-25 0.52367E-08 0.00000E+00 | 0.73138E-15 0.52367E-08 0.00000E+00
|
|
0.00000E+00 0.00000E+00 0.00000E+00 | 0.00000E+00 0.00000E+00 0.00000E+00
|
|
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
|
|
0.56666E+01 -0.42649E-16 0.00000E+00 | -0.41620E-06 -0.25609E+01 0.00000E+00
|
|
0.42649E-16 0.56666E+01 0.00000E+00 | 0.37087E+01 -0.11570E-05 0.00000E+00
|
|
0.00000E+00 0.00000E+00 0.10000E+01 | 0.00000E+00 0.00000E+00 0.00000E+00
|
|
Hall factor
|
|
-0.734492E-07 -0.451928E+00 0.000000E+00
|
|
0.654480E+00 -0.204189E-06 0.000000E+00
|
|
0.000000E+00 0.000000E+00 0.000000E+00
|
|
|
|
Unfolding on the coarse grid
|
|
elphon_wrap : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
INITIALIZATION:
|
|
|
|
|
|
|
|
|
|
Electron-Phonon interpolation
|
|
ephwann : 0.76s CPU 0.97s WALL ( 1 calls)
|
|
ep-interp : 0.67s CPU 0.87s WALL ( 108 calls)
|
|
|
|
DynW2B : 0.02s CPU 0.02s WALL ( 108 calls)
|
|
HamW2B : 0.06s CPU 0.06s WALL ( 1563 calls)
|
|
ephW2Bp : 0.04s CPU 0.05s WALL ( 108 calls)
|
|
print_ibte : 0.52s CPU 0.69s WALL ( 108 calls)
|
|
vmewan2bloch : 0.02s CPU 0.03s WALL ( 108 calls)
|
|
vmewan2bloch : 0.02s CPU 0.03s WALL ( 108 calls)
|
|
|
|
|
|
Total program execution
|
|
EPW : 0.77s CPU 0.98s 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 quadrupole.fmt file, please consider also citing
|
|
S. Ponc\'e et al, Phys. Rev. Res. 4, 143022 (2021)
|
|
S. Ponc\'e et al. Phys. Rev. B 107, 155424 (2023)
|
|
|
|
% 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 [bfield] input, please consider also citing
|
|
F. Macheda and N. Bonini, Phys. Rev. B 98, 201201 (2018)
|
|
S. Ponc\'e et al, Phys. Rev. Res. 4, 143022 (2021)
|
|
|
|
% Since you used the [system_2d=dipole_sp or quadrupole] input, please consider also citing
|
|
S. Ponc\'e et al, Phys. Rev. B 107, 155424 (2023)
|
|
S. Ponc\'e et al, Phys. Rev. Lett. 130, 166301 (2023)
|
|
|
|
% 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.
|
|
===============================================================================
|
|
|