mirror of https://gitlab.com/QEF/q-e.git
427 lines
25 KiB
Plaintext
427 lines
25 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 13:30:42
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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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35620 MiB available memory on the printing compute node when the environment starts
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Reading input from epw4.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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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 pb.ukk from disk
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-------------------------------------------------------------------
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Symmetries of Bravais lattice: 48
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Symmetries of crystal: 48
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Do not need to read .epb files; read .fmt files
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Band disentanglement is used: nbndsub = 4
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Use zone-centred Wigner-Seitz cells
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Number of WS vectors for electrons 43
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Number of WS vectors for phonons 43
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Number of WS vectors for electron-phonon 43
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Maximum number of cores for efficient parallelization 129
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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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Reading interatomic force constants
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IFC last 0.0000313
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Norm of the difference between old and new effective charges: 0.0000000
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Norm of the difference between old and new force-constants: 0.0010986
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Imposed crystal ASR
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Finished reading ifcs
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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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Using uniform q-mesh: 6 6 6
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Size of q point mesh for interpolation: 216
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Using uniform MP k-mesh: 6 6 6
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Size of k point mesh for interpolation: 32
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Max number of k points per pool: 8
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Fermi energy coarse grid = 9.797923 eV
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Skipping the first 5 bands:
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The Fermi level will be determined with 4.00000 electrons
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Fermi energy is calculated from the fine k-mesh: Ef = 11.808155 eV
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Warning: check if difference with Fermi level fine grid makes sense
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===================================================================
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ibndmin = 2 ebndmin = 11.138 eV
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ibndmax = 4 ebndmax = 12.804 eV
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Number of ep-matrix elements per pool : 108 ~= 0.84 Kb (@ 8 bytes/ DP)
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Number of elements per core 417
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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 DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78884E-04 -0.26470E-22 0.324038E+07 -0.262588E-10 -0.105035E-09
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0.00000E+00 0.525176E-10 0.324038E+07 0.525176E-10
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0.26470E-22 -0.787763E-10 0.262588E-10 0.324038E+07
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300.000 11.7600 0.00000E+00 -0.11102E-15 0.379683E+06 -0.656469E-11 0.984704E-11
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-0.28422E-13 0.328235E-11 0.379683E+06 -0.328235E-11
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-0.14100E-13 -0.656469E-11 -0.656469E-11 0.379683E+06
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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 DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78884E-04 -0.24158E-12 0.337895E+07 0.262588E-10 0.105035E-09
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0.00000E+00 -0.525176E-10 0.337895E+07 -0.525176E-10
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0.14211E-13 -0.131294E-09 -0.262588E-10 0.337895E+07
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300.000 11.7600 0.00000E+00 0.29310E-13 0.408189E+06 0.164117E-11 -0.330799E-11
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0.00000E+00 0.164117E-11 0.408189E+06 -0.328235E-11
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0.29310E-13 -0.162835E-10 -0.328235E-11 0.408189E+06
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0.337895E+07 Max error
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Iteration number: 2
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=============================================================================================
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Temp Fermi DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78884E-04 0.22737E-12 0.339322E+07 0.000000E+00 0.262588E-10
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0.22737E-12 -0.262588E-10 0.339322E+07 0.262588E-10
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-0.56843E-12 0.525176E-10 0.000000E+00 0.339322E+07
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300.000 11.7600 0.00000E+00 0.88818E-15 0.412016E+06 -0.328235E-11 0.966754E-11
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0.00000E+00 -0.328235E-11 0.412016E+06 0.328235E-11
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-0.17764E-14 0.992397E-11 0.328235E-11 0.412016E+06
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0.142763E+05 Max error
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Iteration number: 3
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=============================================================================================
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Temp Fermi DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78884E-04 0.14211E-13 0.339416E+07 0.262588E-10 0.000000E+00
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-0.22737E-12 -0.525176E-10 0.339416E+07 -0.525176E-10
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-0.12790E-12 -0.262588E-10 -0.262588E-10 0.339416E+07
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300.000 11.7600 0.00000E+00 0.28422E-13 0.412468E+06 -0.656469E-11 -0.333363E-11
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0.28422E-13 0.328235E-11 0.412468E+06 -0.328235E-11
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-0.13767E-13 -0.646212E-11 -0.656469E-11 0.412468E+06
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0.934249E+03 Max error
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Iteration number: 4
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=============================================================================================
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Temp Fermi DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78884E-04 -0.22737E-12 0.339423E+07 0.525176E-10 0.131294E-09
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0.00000E+00 -0.262588E-10 0.339423E+07 0.262588E-10
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0.00000E+00 0.105035E-09 0.525176E-10 0.339423E+07
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300.000 11.7600 0.00000E+00 0.31086E-13 0.412528E+06 0.164117E-11 -0.196428E-10
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0.00000E+00 0.164117E-11 0.412528E+06 0.000000E+00
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0.25313E-13 -0.666727E-11 0.000000E+00 0.412528E+06
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0.771285E+02 Max error
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Iteration number: 5
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=============================================================================================
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Temp Fermi DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78884E-04 0.11511E-11 0.339424E+07 0.000000E+00 0.525176E-10
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-0.22737E-12 0.000000E+00 0.339424E+07 0.000000E+00
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0.99476E-13 -0.525176E-10 0.000000E+00 0.339424E+07
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300.000 11.7600 0.00000E+00 -0.29310E-13 0.412535E+06 0.164117E-11 0.163861E-10
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0.00000E+00 -0.164117E-11 0.412535E+06 -0.656469E-11
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0.13323E-14 -0.653905E-11 -0.328235E-11 0.412535E+06
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0.753263E+01 Max error
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Iteration number: 6
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=============================================================================================
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Temp Fermi DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78884E-04 -0.21316E-12 0.339424E+07 0.525176E-10 0.262588E-10
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-0.22737E-12 0.787763E-10 0.339424E+07 0.262588E-10
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0.55422E-12 -0.105035E-09 0.525176E-10 0.339424E+07
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300.000 11.7600 0.00000E+00 0.88818E-15 0.412536E+06 0.000000E+00 0.164630E-10
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0.28422E-13 -0.328235E-11 0.412536E+06 0.328235E-11
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0.15543E-13 0.656469E-11 0.000000E+00 0.412536E+06
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0.981287E+00 Max error
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Iteration number: 7
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=============================================================================================
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Temp Fermi DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78884E-04 -0.66791E-12 0.339424E+07 -0.262588E-10 -0.262588E-10
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0.00000E+00 0.262588E-10 0.339424E+07 -0.262588E-10
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0.66791E-12 0.262588E-10 0.262588E-10 0.339424E+07
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300.000 11.7600 0.00000E+00 -0.26645E-13 0.412537E+06 0.153860E-11 -0.165143E-10
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0.00000E+00 0.164117E-11 0.412537E+06 -0.328235E-11
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-0.88818E-15 -0.343621E-11 -0.328235E-11 0.412537E+06
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0.126660E+00 Max error
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Iteration number: 8
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=============================================================================================
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Temp Fermi DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78884E-04 -0.69633E-12 0.339424E+07 0.000000E+00 -0.262588E-10
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0.00000E+00 0.262588E-10 0.339424E+07 -0.262588E-10
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0.69633E-12 -0.105035E-09 0.000000E+00 0.339424E+07
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300.000 11.7600 0.00000E+00 -0.29310E-13 0.412537E+06 0.164117E-11 0.165400E-10
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-0.28422E-13 -0.164117E-11 0.412537E+06 -0.656469E-11
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0.15543E-13 -0.128217E-12 -0.328235E-11 0.412537E+06
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0.162466E-01 Max error
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Iteration number: 9
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=============================================================================================
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Temp Fermi DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78884E-04 -0.14211E-13 0.339424E+07 -0.787763E-10 0.262588E-10
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0.00000E+00 -0.787763E-10 0.339424E+07 -0.262588E-10
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0.14211E-13 0.262588E-10 -0.262588E-10 0.339424E+07
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300.000 11.7600 0.00000E+00 -0.31086E-13 0.412537E+06 0.164117E-11 0.979575E-11
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0.00000E+00 0.169246E-11 0.412537E+06 -0.323106E-11
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0.44853E-13 -0.317977E-11 -0.328235E-11 0.412537E+06
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0.212968E-02 Max error
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Iteration number: 10
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=============================================================================================
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Temp Fermi DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78884E-04 0.00000E+00 0.339424E+07 0.262588E-10 0.000000E+00
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-0.22737E-12 0.000000E+00 0.339424E+07 0.000000E+00
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-0.11369E-12 -0.262588E-10 -0.262588E-10 0.339424E+07
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300.000 11.7600 0.00000E+00 -0.88818E-15 0.412537E+06 0.102573E-12 -0.102573E-12
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-0.28422E-13 0.000000E+00 0.412537E+06 0.000000E+00
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-0.13767E-13 -0.512867E-13 0.000000E+00 0.412537E+06
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0.269626E-03 Max error
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Iteration number: 11
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=============================================================================================
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Temp Fermi DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78884E-04 0.22737E-12 0.339424E+07 0.525176E-10 -0.787763E-10
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0.00000E+00 0.787763E-10 0.339424E+07 0.262588E-10
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0.00000E+00 0.000000E+00 0.525176E-10 0.339424E+07
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300.000 11.7600 0.00000E+00 -0.29310E-13 0.412537E+06 0.000000E+00 0.346185E-11
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0.00000E+00 -0.328235E-11 0.412537E+06 0.328235E-11
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0.43521E-13 -0.664162E-11 0.000000E+00 0.412537E+06
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0.357784E-04 Max error
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Iteration number: 12
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=============================================================================================
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Temp Fermi DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78884E-04 0.14211E-13 0.339424E+07 0.000000E+00 -0.525176E-10
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-0.22737E-12 0.000000E+00 0.339424E+07 0.000000E+00
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-0.12790E-12 -0.157553E-09 0.000000E+00 0.339424E+07
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300.000 11.7600 0.00000E+00 0.88818E-15 0.412537E+06 -0.317977E-11 -0.656469E-11
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0.00000E+00 0.656469E-11 0.412537E+06 0.656469E-11
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-0.13323E-14 0.323106E-11 0.328235E-11 0.412537E+06
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0.447850E-05 Max error
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Iteration number: 13
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=============================================================================================
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Temp Fermi DOS Population SR Conductivity
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[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
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=============================================================================================
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100.000 11.7933 0.78884E-04 0.69633E-12 0.339424E+07 0.000000E+00 0.262588E-10
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0.00000E+00 -0.262588E-10 0.339424E+07 0.262588E-10
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-0.69633E-12 0.000000E+00 0.000000E+00 0.339424E+07
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300.000 11.7600 0.00000E+00 0.25757E-13 0.412537E+06 0.328235E-11 0.163348E-10
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|
0.00000E+00 -0.328235E-11 0.412537E+06 0.328235E-11
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0.17764E-14 0.992397E-11 -0.328235E-11 0.412537E+06
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0.601227E-06 Max error
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|
|
Unfolding on the coarse grid
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elphon_wrap : 0.01s CPU 0.01s WALL ( 1 calls)
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INITIALIZATION:
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Electron-Phonon interpolation
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ephwann : 0.11s CPU 0.11s WALL ( 1 calls)
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HamW2B : 0.00s CPU 0.00s WALL ( 8 calls)
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Total program execution
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EPW : 0.12s CPU 0.12s WALL
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% Copyright (C) 2016-2023 EPW-Collaboration
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===============================================================================
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Please consider citing the following papers.
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% Paper describing the method on which EPW relies
|
|
F. Giustino and M. L. Cohen and S. G. Louie, Phys. Rev. B 76, 165108 (2007)
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% Papers describing the EPW software
|
|
H. Lee et al., npj Comput. Mater. 9, 156 (2023)
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S. Ponc\'e, E.R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
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J. Noffsinger et al., Comput. Phys. Commun. 181, 2140 (2010)
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% 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)
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F. Macheda and N. Bonini, Phys. Rev. B 98, 201201 (2018)
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For your convenience, this information is also reported in the
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functionality-dependent EPW.bib file.
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===============================================================================
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