mirror of https://gitlab.com/QEF/q-e.git
612 lines
35 KiB
Plaintext
612 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 13:29:31
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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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35739 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 bn.ukk from disk
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-------------------------------------------------------------------
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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 3.00000 0.00000 0.00000
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1 y 0.00000 0.00000 0.00000 0.00000 3.00000 0.00000
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1 z 0.00000 0.00000 0.00000 0.00000 0.00000 3.00000
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2 x 0.00000 0.00000 0.00000 -1.00000 0.00000 0.00000
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2 y 0.00000 0.00000 0.00000 0.00000 -1.00000 0.00000
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2 z 0.00000 0.00000 0.00000 0.00000 0.00000 -1.00000
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Symmetries of Bravais lattice: 48
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Symmetries of crystal: 24
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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 19
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Number of WS vectors for electron-phonon 19
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Maximum number of cores for efficient parallelization 114
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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 = 3743Mb
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===================================================================
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Number of k-points inside fsthick * 1.2 in the full BZ: 712
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Size of k point mesh for interpolation: 108
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Max number of k points per pool: 28
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Fermi energy coarse grid = 11.817696 eV
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===================================================================
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Fermi energy is read from the input file: Ef = 11.246840 eV
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===================================================================
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Skipping the first 1 bands:
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The Fermi level will be determined with 6.00000 electrons
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ibndmin = 1 ebndmin = 10.847 eV
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ibndmax = 3 ebndmax = 11.624 eV
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Number of ep-matrix elements per pool : 756 ~= 5.91 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 1000 1615
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Number selected, total 2000 6837
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We only need to compute 2700 q-points
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Valence band maximum = 11.767174 eV
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Temperature 300.000 K
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Mobility VB Fermi level = 12.223613 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 11.246840 eV
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Only states between 10.846840 eV and 11.646840 eV will be included
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Save matrix elements larger than threshold: 0.173611111111E-24
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Progression iq (fine) = 1000/ 2700
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Adaptative smearing el-ph = Min: 48.109908 meV
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Max: 364.221426 meV
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Progression iq (fine) = 2000/ 2700
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Adaptative smearing el-ph = Min: 32.306806 meV
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Max: 365.837653 meV
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300.000 12.2236 0.999995E+13
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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 = 63Mb
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VmPeak = 3884Mb
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===================================================================
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Number of elements per core 6743
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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 Hole density Population SR Drift Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.2236 0.99999E+13 0.32359E-26 0.207704E+03 0.724916E-19 -0.568395E-18
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-0.24240E-25 0.727756E-19 0.207704E+03 0.697964E-17
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0.16551E-23 -0.568165E-18 0.930612E-17 0.207704E+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 Drift Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.2236 0.99999E+13 0.54128E-25 0.248238E+03 0.727330E-18 0.239488E-16
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0.48630E-24 -0.181740E-17 0.248238E+03 -0.447728E-15
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0.23269E-22 0.345335E-17 0.743768E-16 0.248238E+03
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0.248238E+03 Max error
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Iteration number: 2
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=============================================================================================
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Temp Fermi Hole density Population SR Drift Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.2236 0.99999E+13 0.10593E-21 0.263998E+03 -0.945165E-17 -0.177414E-16
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0.10636E-21 -0.807036E-17 0.263998E+03 -0.214467E-15
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-0.11570E-21 -0.175579E-16 0.848094E-16 0.263998E+03
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0.157601E+02 Max error
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Iteration number: 3
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=============================================================================================
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Temp Fermi Hole density Population SR Drift Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.2236 0.99999E+13 -0.52992E-22 0.268077E+03 -0.908785E-17 0.195088E-16
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0.36028E-24 0.145409E-18 0.268077E+03 0.423488E-15
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0.89230E-22 -0.803387E-17 -0.214115E-15 0.268077E+03
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0.407892E+01 Max error
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Iteration number: 4
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=============================================================================================
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Temp Fermi Hole density Population SR Drift Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.2236 0.99999E+13 0.52944E-22 0.269497E+03 -0.959754E-17 0.467668E-16
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0.39097E-24 -0.967028E-17 0.269497E+03 -0.125607E-15
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0.60643E-26 0.843368E-17 -0.237307E-15 0.269497E+03
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0.141967E+01 Max error
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Iteration number: 5
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=============================================================================================
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Temp Fermi Hole density Population SR Drift Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.2236 0.99999E+13 0.10588E-21 0.269896E+03 -0.182483E-16 0.964375E-17
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-0.48469E-24 -0.724206E-19 0.269896E+03 -0.362595E-15
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-0.12573E-21 -0.139411E-16 0.791746E-16 0.269896E+03
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0.399079E+00 Max error
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Iteration number: 6
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=============================================================================================
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Temp Fermi Hole density Population SR Drift Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.2236 0.99999E+13 0.52889E-22 0.270027E+03 0.937916E-17 -0.371679E-16
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-0.10662E-24 0.217830E-18 0.270027E+03 -0.437516E-15
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0.79413E-22 -0.919738E-17 0.144319E-15 0.270027E+03
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0.131387E+00 Max error
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Iteration number: 7
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=============================================================================================
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Temp Fermi Hole density Population SR Drift Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.2236 0.99999E+13 0.15923E-21 0.270066E+03 -0.185416E-17 0.237651E-18
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-0.35705E-24 0.363523E-18 0.270066E+03 -0.446661E-15
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-0.99681E-22 0.147177E-17 0.445497E-15 0.270066E+03
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0.385153E-01 Max error
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Iteration number: 8
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=============================================================================================
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Temp Fermi Hole density Population SR Drift Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.2236 0.99999E+13 -0.10635E-21 0.270078E+03 0.545443E-18 0.937522E-17
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0.82357E-25 0.144983E-18 0.270078E+03 -0.446306E-15
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0.99620E-22 0.905191E-19 -0.153661E-15 0.270078E+03
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0.123174E-01 Max error
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Iteration number: 9
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=============================================================================================
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Temp Fermi Hole density Population SR Drift Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.2236 0.99999E+13 -0.52891E-22 0.270082E+03 -0.879769E-17 0.185087E-16
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-0.36188E-24 -0.109057E-17 0.270082E+03 -0.446032E-15
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0.11250E-21 -0.465291E-17 -0.293290E-15 0.270082E+03
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0.368995E-02 Max error
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Iteration number: 10
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=============================================================================================
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Temp Fermi Hole density Population SR Drift Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.2236 0.99999E+13 0.52990E-22 0.270083E+03 -0.363406E-18 0.956764E-17
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-0.34089E-24 -0.363097E-18 0.270083E+03 -0.446782E-15
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0.82658E-27 0.127963E-16 -0.745228E-16 0.270083E+03
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0.116204E-02 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 161832
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=============================================================================================
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Temp Fermi Hole density Population SR Drift Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.2236 0.99999E+13 0.26423E-22 0.207704E+03 0.577682E-03 0.386921E-14
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0.10588E-21 -0.577682E-03 0.207704E+03 -0.118422E-14
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0.57326E-22 -0.139312E-14 0.652097E-15 0.207704E+03
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0.623784E+02 Max error
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=============================================================================================
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Start solving iterative Boltzmann Transport Equation with B-field
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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 Drift Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.2236 0.99999E+13 -0.53121E-22 0.248238E+03 0.686901E-03 -0.202746E-13
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-0.37047E-21 -0.686901E-03 0.248238E+03 0.357827E-14
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0.14952E-21 0.608115E-14 0.248421E-14 0.248238E+03
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0.405336E+02 Max error
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Iteration number: 2
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=============================================================================================
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Temp Fermi Hole density Population SR Drift Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.2236 0.99999E+13 -0.37032E-21 0.263998E+03 0.100819E-02 0.244173E-14
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-0.10622E-21 -0.100819E-02 0.263998E+03 0.365261E-14
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0.82977E-22 0.563594E-16 0.197411E-14 0.263998E+03
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0.157601E+02 Max error
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Iteration number: 3
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=============================================================================================
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Temp Fermi Hole density Population SR Drift Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.2236 0.99999E+13 0.52818E-22 0.268077E+03 0.108402E-02 -0.714950E-14
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-0.26543E-21 -0.108402E-02 0.268077E+03 -0.237304E-14
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0.26217E-22 0.368544E-14 0.479743E-14 0.268077E+03
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0.407892E+01 Max error
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Iteration number: 4
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=============================================================================================
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Temp Fermi Hole density Population SR Drift Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.2236 0.99999E+13 0.53130E-22 0.269497E+03 0.112671E-02 0.131076E-13
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0.21077E-21 -0.112671E-02 0.269497E+03 -0.112594E-14
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0.11973E-21 -0.340596E-14 -0.118651E-14 0.269497E+03
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0.141967E+01 Max error
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Iteration number: 5
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=============================================================================================
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Temp Fermi Hole density Population SR Drift Hole mobility
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[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
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=============================================================================================
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300.000 12.2236 0.99999E+13 0.26443E-21 0.269896E+03 0.113984E-02 -0.959799E-14
|
|
0.47608E-21 -0.113984E-02 0.269896E+03 0.711424E-16
|
|
0.46969E-21 -0.129916E-13 -0.116092E-14 0.269896E+03
|
|
|
|
0.399079E+00 Max error
|
|
|
|
Iteration number: 6
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Drift Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 12.2236 0.99999E+13 0.21148E-21 0.270027E+03 0.114505E-02 0.246271E-14
|
|
-0.26588E-21 -0.114505E-02 0.270027E+03 -0.305232E-14
|
|
0.50738E-24 -0.589089E-14 -0.389868E-14 0.270027E+03
|
|
|
|
0.131387E+00 Max error
|
|
|
|
Iteration number: 7
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Drift Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 12.2236 0.99999E+13 0.37081E-21 0.270066E+03 0.114680E-02 -0.595006E-14
|
|
0.15764E-21 -0.114680E-02 0.270066E+03 -0.378246E-15
|
|
0.46809E-22 0.129900E-15 -0.104070E-14 0.270066E+03
|
|
|
|
0.385153E-01 Max error
|
|
|
|
Iteration number: 8
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Drift Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 12.2236 0.99999E+13 -0.53562E-22 0.270078E+03 0.114742E-02 0.364466E-14
|
|
0.63509E-21 -0.114742E-02 0.270078E+03 -0.378657E-14
|
|
0.33159E-22 0.841295E-14 -0.751932E-14 0.270078E+03
|
|
|
|
0.123174E-01 Max error
|
|
|
|
Iteration number: 9
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Drift Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 12.2236 0.99999E+13 -0.31727E-21 0.270082E+03 0.114762E-02 0.714490E-14
|
|
-0.37068E-21 -0.114762E-02 0.270082E+03 0.469014E-14
|
|
0.31732E-21 0.844982E-14 0.184350E-14 0.270082E+03
|
|
|
|
0.368995E-02 Max error
|
|
|
|
Iteration number: 10
|
|
|
|
=============================================================================================
|
|
Temp Fermi Hole density Population SR Drift Hole mobility
|
|
[K] [eV] [cm^-3] [h per cell] [cm^2/Vs]
|
|
=============================================================================================
|
|
|
|
300.000 12.2236 0.99999E+13 0.14215E-24 0.270083E+03 0.114770E-02 -0.718894E-14
|
|
0.10458E-21 -0.114770E-02 0.270083E+03 -0.820180E-15
|
|
0.57713E-21 -0.585403E-14 0.605402E-15 0.270083E+03
|
|
|
|
0.116204E-02 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/m]
|
|
0.33278E-01 0.11614E-22 -0.91067E-22 | 0.33278E-01 0.92554E-07 0.61991E-18
|
|
0.11660E-22 0.33278E-01 0.11183E-20 | -0.92554E-07 0.33278E-01 -0.18973E-18
|
|
-0.91030E-22 0.14910E-20 0.33278E-01 | -0.22320E-18 0.10448E-18 0.33278E-01
|
|
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
|
|
0.20770E+03 0.72492E-19 -0.56840E-18 | -0.69037E-07 0.73853E+02 0.49473E-09
|
|
0.72776E-19 0.20770E+03 0.69796E-17 | -0.73853E+02 -0.65404E-07 -0.15229E-09
|
|
-0.56816E-18 0.93061E-17 0.20770E+03 | -0.17803E-09 0.82177E-10 -0.58137E-07
|
|
Hall factor
|
|
-0.332383E-09 0.355569E+00 0.238188E-11
|
|
-0.355569E+00 -0.314889E-09 -0.733192E-12
|
|
-0.857129E-12 0.395644E-12 -0.279902E-09
|
|
|
|
=============================================================================================
|
|
BTE
|
|
=============================================================================================
|
|
|
|
Temperature: 300.0000 K
|
|
Conductivity tensor without magnetic field | with magnetic field [Siemens/m]
|
|
0.43272E-01 -0.58224E-22 0.15329E-20 | 0.43272E-01 0.18388E-06 -0.11518E-17
|
|
-0.58174E-22 0.43272E-01 -0.71582E-19 | -0.18388E-06 0.43272E-01 -0.13141E-18
|
|
0.20502E-20 -0.11940E-19 0.43272E-01 | -0.93791E-18 0.96996E-19 0.43272E-01
|
|
Mobility tensor without magnetic field | Hall mobility [cm^2/Vs]
|
|
0.27008E+03 -0.36341E-18 0.95676E-17 | -0.37411E-03 0.11284E+03 -0.70774E-09
|
|
-0.36310E-18 0.27008E+03 -0.44678E-15 | -0.11284E+03 -0.37411E-03 -0.36711E-10
|
|
0.12796E-16 -0.74523E-16 0.27008E+03 | -0.57681E-09 0.66848E-10 0.86066E-06
|
|
Hall factor
|
|
-0.138515E-05 0.417791E+00 -0.262044E-11
|
|
-0.417791E+00 -0.138518E-05 -0.135926E-12
|
|
-0.213568E-11 0.247510E-12 0.318664E-08
|
|
|
|
Unfolding on the coarse grid
|
|
elphon_wrap : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
INITIALIZATION:
|
|
|
|
|
|
|
|
|
|
Electron-Phonon interpolation
|
|
ephwann : 3.98s CPU 9.08s WALL ( 1 calls)
|
|
ep-interp : 3.48s CPU 8.57s WALL ( 2700 calls)
|
|
|
|
DynW2B : 0.22s CPU 0.39s WALL ( 2700 calls)
|
|
HamW2B : 0.70s CPU 0.97s WALL ( 77696 calls)
|
|
ephW2Bp : 0.30s CPU 0.60s WALL ( 2700 calls)
|
|
ephW2B : 0.75s CPU 0.88s WALL ( 7008 calls)
|
|
print_ibte : 0.86s CPU 4.79s WALL ( 2700 calls)
|
|
vmewan2bloch : 0.42s CPU 0.62s WALL ( 16716 calls)
|
|
vmewan2bloch : 0.42s CPU 0.62s WALL ( 16716 calls)
|
|
|
|
|
|
Total program execution
|
|
EPW : 3.99s CPU 9.09s 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 [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.
|
|
===============================================================================
|
|
|