mirror of https://gitlab.com/QEF/q-e.git
551 lines
31 KiB
Plaintext
551 lines
31 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.5.9 starts on 3Jun2025 at 21:52:41
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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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path-images division: nimage = 2
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K-points division: npool = 2
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17109 MiB available memory on the printing compute node when the environment starts
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Waiting for input...
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Reading input from standard input
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The dis_win_min is specified as -3.0000 eV
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To get a correct nelec, calc_nelec_wann is set to .TRUE.
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If you just want to control the lower bound of band manifold,
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try bands_skipped = 'exclude_bands = ...' instead.
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WARNING: The use of lfast_kmesh has been tested and validated for cubic and hexagonal materials.
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For other materials, use with care and possibly use lfast_kmesh = .FALSE.
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WARNING: Mismatch between temps(:) and nstemp
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WARNING: Using supplied temperature list and ignoring nstemp
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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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-------------------------------INFO-----------------------------
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You are using Image parallelization over fine q-grid.
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Image parallelization has been tested for optics, transport, self-energies and
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isotropic Eliashberg calculations.
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Check https://docs.epw-code.org/doc/Benchmarks.html for
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scaling to achieve maximum speedup
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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 0.01s WALL
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EPW : 0.00s CPU 0.01s WALL
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-------------------------------------------------------------------
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Using pb.ukk from disk
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-------------------------------------------------------------------
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HDF5 is NOT used in the current build. Exciton-phonon coupling calculations are disabled.
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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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EP vertexes are distributed into MPI processes
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Finished reading Wann rep data from file
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===================================================================
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Memory usage: VmHWM = 82Mb
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VmPeak = 2746Mb
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===================================================================
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Add time reversal symmetry into k grid.
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Using uniform MP k-mesh: 12 12 12
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Number of k-points inside fsthick * 1.2 in the full BZ: 1579
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Size of k point mesh for interpolation: 60
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Max number of k points per pool: 30
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Using uniform q-mesh: 12 12 12
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Fermi energy coarse grid = 9.797923 eV
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===================================================================
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Fermi energy is read from the input file: Ef = 11.760000 eV
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===================================================================
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Skipping 5 occupied bands:
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The Fermi level will be determined with 4.00000 electrons
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ibndmin = 2 ebndmin = 8.850 eV
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ibndmax = 4 ebndmax = 14.693 eV
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Number of ep-matrix elements per pool : 810 ~= 6.33 Kb (@ 8 bytes/ DP)
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File ./Fepmatkq1_0/pb.epmatkq1_0 deleted, as requested
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File ./Fsparse_0/sparse_0 deleted, as requested
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A selecq.fmt file was found but re-created because selecqread == .FALSE.
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Number selected, total 50 50
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Number selected, total 100 100
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Number selected, total 150 150
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Number selected, total 200 200
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Number selected, total 250 250
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Number selected, total 300 300
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Number selected, total 350 350
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Number selected, total 400 400
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Number selected, total 450 450
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Number selected, total 500 500
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Number selected, total 550 550
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Number selected, total 600 600
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Number selected, total 650 650
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Number selected, total 700 700
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Number selected, total 750 750
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Number selected, total 800 800
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Number selected, total 850 850
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Number selected, total 900 900
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Number selected, total 950 950
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Number selected, total 1000 1000
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Number selected, total 1050 1050
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Number selected, total 1100 1100
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Number selected, total 1150 1150
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Number selected, total 1200 1200
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Number selected, total 1250 1250
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Number selected, total 1300 1300
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Number selected, total 1350 1350
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Number selected, total 1400 1400
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Number selected, total 1450 1450
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Number selected, total 1500 1500
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Number selected, total 1550 1550
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Number selected, total 1600 1600
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Number selected, total 1650 1650
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Number selected, total 1700 1700
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We only need to compute 1728 q-points
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nrr_g_3 = 5
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===================================================================
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Scattering rate for IBTE
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===================================================================
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No intermediate mobility will be shown.
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Fermi Surface thickness = 3.000000 eV
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This is computed with respect to the fine Fermi level 11.760000 eV
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Only states between 8.760000 eV and 14.760000 eV will be included
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Save matrix elements larger than threshold: 0.372108862978E-23
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Progression iq (fine) = 50/ 864
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Adaptative smearing el-ph = Min: 37.924635 meV
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Max: 488.104557 meV
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Progression iq (fine) = 100/ 864
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Adaptative smearing el-ph = Min: 90.163086 meV
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Max: 482.243921 meV
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Progression iq (fine) = 150/ 864
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Adaptative smearing el-ph = Min: 26.700329 meV
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Max: 466.826963 meV
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Progression iq (fine) = 200/ 864
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Adaptative smearing el-ph = Min: 38.041788 meV
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Max: 481.652230 meV
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Progression iq (fine) = 250/ 864
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Adaptative smearing el-ph = Min: 51.734622 meV
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Max: 442.713535 meV
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Progression iq (fine) = 300/ 864
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Adaptative smearing el-ph = Min: 27.109621 meV
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Max: 424.609554 meV
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Progression iq (fine) = 350/ 864
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Adaptative smearing el-ph = Min: 56.998497 meV
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Max: 488.215902 meV
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Progression iq (fine) = 400/ 864
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Adaptative smearing el-ph = Min: 1.414214 meV
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Max: 433.445606 meV
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Progression iq (fine) = 450/ 864
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Adaptative smearing el-ph = Min: 59.673488 meV
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Max: 433.429249 meV
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Progression iq (fine) = 500/ 864
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Adaptative smearing el-ph = Min: 1.414214 meV
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Max: 376.077484 meV
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Progression iq (fine) = 550/ 864
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Adaptative smearing el-ph = Min: 78.828817 meV
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Max: 488.091002 meV
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Progression iq (fine) = 600/ 864
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Adaptative smearing el-ph = Min: 1.414214 meV
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Max: 420.126106 meV
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Progression iq (fine) = 650/ 864
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Adaptative smearing el-ph = Min: 1.414214 meV
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Max: 479.211239 meV
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Progression iq (fine) = 700/ 864
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Adaptative smearing el-ph = Min: 26.811538 meV
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Max: 487.940029 meV
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Progression iq (fine) = 750/ 864
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Adaptative smearing el-ph = Min: 33.348097 meV
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Max: 445.467024 meV
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Progression iq (fine) = 800/ 864
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Adaptative smearing el-ph = Min: 56.829918 meV
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Max: 488.120045 meV
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Progression iq (fine) = 850/ 864
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Adaptative smearing el-ph = Min: 37.847872 meV
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Max: 488.108241 meV
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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 = 105Mb
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VmPeak = 2845Mb
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===================================================================
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Number of elements per core 7663
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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 11.7408 0.00000E+00 0.22204E-14 0.430407E+05 -0.512867E-13 0.000000E+00
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-0.44409E-15 -0.512867E-13 0.430407E+05 0.000000E+00
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0.84377E-14 0.512867E-13 0.000000E+00 0.430407E+05
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300.000 11.6899 0.00000E+00 -0.22204E-15 0.231085E+05 0.512867E-13 -0.153860E-12
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-0.11102E-14 -0.256433E-13 0.231085E+05 -0.256433E-13
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0.28866E-14 -0.153860E-12 -0.769300E-13 0.231085E+05
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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 11.7408 0.00000E+00 -0.39864E-14 0.468015E+05 0.512867E-13 -0.100169E-15
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0.44409E-15 0.512867E-13 0.468015E+05 0.000000E+00
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-0.13149E-14 0.153860E-12 0.205147E-12 0.468015E+05
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300.000 11.6899 0.00000E+00 0.15543E-14 0.249392E+05 -0.256433E-13 -0.153860E-12
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0.22204E-15 -0.769300E-13 0.249392E+05 -0.256433E-13
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0.19429E-14 0.153860E-12 -0.769300E-13 0.249392E+05
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0.468015E+05 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 11.7408 0.00000E+00 -0.31468E-14 0.470327E+05 0.000000E+00 0.000000E+00
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-0.44409E-15 0.000000E+00 0.470327E+05 0.000000E+00
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0.66440E-14 -0.512867E-13 0.000000E+00 0.470327E+05
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300.000 11.6899 0.00000E+00 0.17764E-14 0.251048E+05 0.128217E-12 -0.157065E-12
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0.00000E+00 -0.769300E-13 0.251048E+05 0.256433E-13
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0.17208E-14 -0.251625E-12 0.769300E-13 0.251048E+05
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0.231141E+03 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 11.7408 0.00000E+00 0.66717E-14 0.470583E+05 0.000000E+00 -0.514870E-13
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0.44409E-15 0.000000E+00 0.470583E+05 0.000000E+00
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0.41980E-15 -0.204345E-12 0.000000E+00 0.470583E+05
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300.000 11.6899 0.00000E+00 0.24425E-14 0.251221E+05 0.512867E-13 0.259639E-12
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-0.22204E-15 -0.102573E-12 0.251221E+05 0.256433E-13
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-0.27756E-14 0.105779E-12 0.256433E-13 0.251221E+05
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0.255980E+02 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 11.7408 0.00000E+00 -0.35527E-14 0.470595E+05 0.205147E-12 0.307520E-12
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0.00000E+00 0.153860E-12 0.470595E+05 -0.205147E-12
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0.35527E-14 0.257235E-12 -0.205147E-12 0.470595E+05
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300.000 11.6899 0.00000E+00 -0.16653E-15 0.251237E+05 0.512867E-13 -0.153860E-12
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0.22204E-15 0.000000E+00 0.251237E+05 0.256433E-13
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0.37192E-14 0.102573E-12 0.256433E-13 0.251237E+05
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0.158940E+01 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 11.7408 0.00000E+00 -0.26541E-14 0.470597E+05 -0.153860E-12 0.307920E-12
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0.00000E+00 -0.102573E-12 0.470597E+05 0.102573E-12
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-0.44513E-14 0.255632E-12 -0.102573E-12 0.470597E+05
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300.000 11.6899 0.00000E+00 0.16653E-15 0.251239E+05 0.769300E-13 -0.256433E-12
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-0.22204E-15 -0.256433E-13 0.251239E+05 0.128217E-12
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-0.16653E-15 -0.153860E-12 0.256433E-13 0.251239E+05
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0.178628E+00 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 11.7408 0.00000E+00 0.24286E-16 0.470597E+05 0.102573E-12 -0.515872E-13
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-0.88818E-15 0.512867E-13 0.470597E+05 -0.307720E-12
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0.88714E-14 -0.101772E-12 -0.102573E-12 0.470597E+05
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300.000 11.6899 0.00000E+00 0.10547E-14 0.251239E+05 -0.512867E-13 0.993679E-13
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-0.44409E-15 -0.102573E-12 0.251239E+05 -0.256433E-13
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-0.19984E-14 0.209955E-12 -0.769300E-13 0.251239E+05
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0.179147E-01 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 11.7408 0.00000E+00 -0.22031E-14 0.470597E+05 -0.512867E-13 0.510863E-13
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0.44409E-15 -0.512867E-13 0.470597E+05 -0.205147E-12
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0.75322E-14 0.153860E-12 0.000000E+00 0.470597E+05
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300.000 11.6899 0.00000E+00 0.55511E-16 0.251239E+05 -0.102573E-12 -0.461580E-12
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0.44409E-15 0.769300E-13 0.251239E+05 0.512867E-13
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0.44409E-14 -0.254831E-12 0.102573E-12 0.251239E+05
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0.210305E-02 Max error
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Iteration number: 8
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=============================================================================================
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Temp Fermi DOS Population SR Conductivity
|
|
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
|
|
=============================================================================================
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100.000 11.7408 0.00000E+00 0.87083E-15 0.470597E+05 0.153860E-12 0.461780E-12
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0.00000E+00 0.153860E-12 0.470597E+05 0.102573E-12
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-0.88471E-15 0.153059E-12 0.307720E-12 0.470597E+05
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300.000 11.6899 0.00000E+00 -0.14988E-14 0.251239E+05 0.256433E-13 0.105779E-12
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0.22204E-15 0.512867E-13 0.251239E+05 -0.128217E-12
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-0.22204E-15 -0.560948E-13 0.256433E-13 0.251239E+05
|
|
|
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0.242584E-03 Max error
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Iteration number: 9
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|
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=============================================================================================
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|
Temp Fermi DOS Population SR Conductivity
|
|
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
|
|
=============================================================================================
|
|
|
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100.000 11.7408 0.00000E+00 0.17764E-14 0.470597E+05 0.000000E+00 -0.512967E-12
|
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0.00000E+00 -0.512867E-13 0.470597E+05 0.000000E+00
|
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-0.17625E-14 -0.102573E-12 0.000000E+00 0.470597E+05
|
|
300.000 11.6899 0.00000E+00 0.19984E-14 0.251239E+05 -0.256433E-13 -0.150655E-12
|
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-0.66613E-15 0.256433E-13 0.251239E+05 -0.512867E-13
|
|
0.22204E-15 -0.480813E-13 -0.512867E-13 0.251239E+05
|
|
|
|
0.302250E-04 Max error
|
|
Iteration number: 10
|
|
|
|
=============================================================================================
|
|
Temp Fermi DOS Population SR Conductivity
|
|
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
|
|
=============================================================================================
|
|
|
|
100.000 11.7408 0.00000E+00 0.44062E-15 0.470597E+05 0.512867E-13 -0.256333E-12
|
|
-0.44409E-15 0.512867E-13 0.470597E+05 0.410293E-12
|
|
0.31121E-14 0.205147E-12 0.000000E+00 0.470597E+05
|
|
300.000 11.6899 0.00000E+00 0.11102E-14 0.251239E+05 0.000000E+00 -0.211558E-12
|
|
0.88818E-15 0.102573E-12 0.251239E+05 0.128217E-12
|
|
-0.32196E-14 -0.203544E-12 -0.769300E-13 0.251239E+05
|
|
|
|
0.412252E-05 Max error
|
|
Iteration number: 11
|
|
|
|
=============================================================================================
|
|
Temp Fermi DOS Population SR Conductivity
|
|
[K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1
|
|
=============================================================================================
|
|
|
|
100.000 11.7408 0.00000E+00 0.30913E-14 0.470597E+05 0.153860E-12 0.153760E-12
|
|
0.44409E-15 0.512867E-13 0.470597E+05 -0.307720E-12
|
|
-0.48954E-14 0.512867E-13 0.102573E-12 0.470597E+05
|
|
300.000 11.6899 0.00000E+00 0.16653E-15 0.251239E+05 0.256433E-13 -0.480813E-13
|
|
0.44409E-15 0.256433E-13 0.251239E+05 -0.512867E-13
|
|
0.16098E-14 0.208352E-12 -0.512867E-13 0.251239E+05
|
|
|
|
0.554337E-06 Max error
|
|
|
|
Unfolding on the coarse grid
|
|
elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
INITIALIZATION:
|
|
|
|
|
|
|
|
|
|
Electron-Phonon interpolation
|
|
ep-interp : 0.48s CPU 1.51s WALL ( 864 calls)
|
|
|
|
wigner_seitz : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
DynW2B : 0.01s CPU 0.01s WALL ( 864 calls)
|
|
HamW2B : 0.11s CPU 0.15s WALL ( 52854 calls)
|
|
ephW2Bp_opt : 0.08s CPU 0.38s WALL ( 864 calls)
|
|
ephW2Bp_s23 : 0.00s CPU 0.01s WALL ( 12 calls)
|
|
ephW2Bp_s3 : 0.02s CPU 0.05s WALL ( 144 calls)
|
|
ephW2Bp_g3 : 0.06s CPU 0.32s WALL ( 864 calls)
|
|
ephW2B : 0.03s CPU 0.04s WALL ( 20085 calls)
|
|
vmeW2Bp : 0.01s CPU 0.01s WALL ( 864 calls)
|
|
print_ibte : 0.09s CPU 0.62s WALL ( 864 calls)
|
|
|
|
|
|
|
|
Total program execution
|
|
EPW : 0.66s CPU 2.04s WALL
|
|
|
|
% Copyright (C) 2016-2023 EPW-Collaboration
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===============================================================================
|
|
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 [scattering/iterative_bte] input, please consider also citing
|
|
S. Ponc\'e, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)
|
|
F. Macheda and N. Bonini, Phys. Rev. B 98, 201201 (2018)
|
|
|
|
% Since you used the [adapt_smearing] input, please consider also citing
|
|
F. Macheda and N. Bonini, Phys. Rev. B 98, 201201 (2018)
|
|
|
|
For your convenience, this information is also reported in the
|
|
functionality-dependent EPW.bib file.
|
|
===============================================================================
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