mirror of https://gitlab.com/QEF/q-e.git
349 lines
15 KiB
Plaintext
349 lines
15 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 2May2025 at 11:53: 2
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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 1 processors
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MPI processes distributed on 1 nodes
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112522 MiB available memory on the printing compute node when the environment starts
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Reading input from epw3.in
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No temperature supplied. Setting temps(:) to 300 K.
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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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Construct the Wigner-Seitz cell using Wannier centers and atomic positions
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Number of WS vectors for electrons 339
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Number of WS vectors for phonons 63
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Reading Hamiltonian, Dynamical matrix in Wann rep from epwdata.fmt and crystal.fmt
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Finished reading epwdata.fmt and crystal.fmt
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Finished reading vmedata.fmt
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Fermi energy coarse grid = 6.250723 eV
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Using uniform q-mesh: 15 15 15
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Size of q point mesh for interpolation: 3375
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Using uniform k-mesh: 15 15 15
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Size of k point mesh for interpolation: 6750
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Max number of k points per pool: 6750
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Symmetries of Bravais lattice: 48
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Symmetries of crystal: 48
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Number of irreducible k points is: 120
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===================================================================
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Fermi energy is read from the input file: Ef = 7.100000 eV
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===================================================================
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There are 8.00000 electrons per unit cell
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Total nb of band 8
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ibndmin = 5 ebndmin = 6.844 eV
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ibndmax = 6 ebndmax = 7.398 eV
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Number selected, total 100 144
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Number selected, total 200 286
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Number selected, total 300 422
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Number selected, total 400 576
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Number selected, total 500 710
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Number selected, total 600 835
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Number selected, total 700 954
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Number selected, total 800 1069
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Number selected, total 900 1189
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Number selected, total 1000 1307
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Number selected, total 1100 1452
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Number selected, total 1200 1582
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Number selected, total 1300 1739
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Number selected, total 1400 1871
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Number selected, total 1500 2029
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Number selected, total 1600 2151
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Number selected, total 1700 2300
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Number selected, total 1800 2416
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Number selected, total 1900 2537
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Number selected, total 2000 2652
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Number selected, total 2100 2768
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Number selected, total 2200 2890
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Number selected, total 2300 3035
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Number selected, total 2400 3181
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Number selected, total 2500 3323
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We need to compute 2535 q-points
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threshold of phonon freqency(mev): 0.619921
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Fermi Surface thickness = 0.300000 eV
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Initial distribution of phonon is simulated with BE distribution at 300.000 K temperarue
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Initial distribution of electrons is simulated with FD distribution at 1500.000 K (temperarue)
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Real time dynamics for electron, initial distribution determined by FD distribution
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chemical potential of electron is6.600000 eV
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npool_g2 = 1
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Finished reading freq file
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Fermi level defined by user(eV) 7.1000000000E+00
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Fermi level ef written in the previous calculation (eV) = 7.1000000000E+00
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DOS(states/spin/eV/Unit Cell) = -3.2719075186E-34
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Electron smearing (eV) = 9.0000000000E-03
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Fermi window (eV) = 3.0000000000E-01
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2 bands within the Fermi window
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Nr irreducible k-points within the Fermi shell = 14 out of 120
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2 bands within the Fermi window
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Finished reading egnv file
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Start reading e-ph matrix elements
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Max nr of q-points = 240
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Finished reading ikmap files
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Start reading .ephmat files
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Finished reading .ephmat files
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scatter nkfs ( 14) irr- k-points within energy window into cpus
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Number of kpoints of the fine mesh within energy window determined by nkfs :
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240
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===================================================================
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Solving TDBE with heun method.
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Electron and phonon distributions at 10.000000 fs are written to files
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Electron and phonon distributions at 20.000000 fs are written to files
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Electron and phonon distributions at 30.000000 fs are written to files
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Electron and phonon distributions at 40.000000 fs are written to files
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Electron and phonon distributions at 50.000000 fs are written to files
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Electron and phonon distributions at 60.000000 fs are written to files
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Electron and phonon distributions at 70.000000 fs are written to files
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Electron and phonon distributions at 80.000000 fs are written to files
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Electron and phonon distributions at 90.000000 fs are written to files
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Electron and phonon distributions at 100.000000 fs are written to files
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Electron and phonon distributions at 110.000000 fs are written to files
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Electron and phonon distributions at 120.000000 fs are written to files
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Electron and phonon distributions at 130.000000 fs are written to files
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Electron and phonon distributions at 140.000000 fs are written to files
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Electron and phonon distributions at 150.000000 fs are written to files
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Electron and phonon distributions at 160.000000 fs are written to files
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Electron and phonon distributions at 170.000000 fs are written to files
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Electron and phonon distributions at 180.000000 fs are written to files
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Electron and phonon distributions at 190.000000 fs are written to files
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Electron and phonon distributions at 200.000000 fs are written to files
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Electron and phonon distributions at 210.000000 fs are written to files
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Electron and phonon distributions at 220.000000 fs are written to files
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Electron and phonon distributions at 230.000000 fs are written to files
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Electron and phonon distributions at 240.000000 fs are written to files
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Electron and phonon distributions at 250.000000 fs are written to files
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Electron and phonon distributions at 260.000000 fs are written to files
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Electron and phonon distributions at 270.000000 fs are written to files
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Electron and phonon distributions at 280.000000 fs are written to files
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Electron and phonon distributions at 290.000000 fs are written to files
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Electron and phonon distributions at 300.000000 fs are written to files
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Electron and phonon distributions at 310.000000 fs are written to files
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Electron and phonon distributions at 320.000000 fs are written to files
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Electron and phonon distributions at 330.000000 fs are written to files
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Electron and phonon distributions at 340.000000 fs are written to files
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Electron and phonon distributions at 350.000000 fs are written to files
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Electron and phonon distributions at 360.000000 fs are written to files
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Electron and phonon distributions at 370.000000 fs are written to files
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Electron and phonon distributions at 380.000000 fs are written to files
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Electron and phonon distributions at 390.000000 fs are written to files
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Electron and phonon distributions at 400.000000 fs are written to files
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Electron and phonon distributions at 410.000000 fs are written to files
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Electron and phonon distributions at 420.000000 fs are written to files
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Electron and phonon distributions at 430.000000 fs are written to files
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Electron and phonon distributions at 440.000000 fs are written to files
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Electron and phonon distributions at 450.000000 fs are written to files
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Electron and phonon distributions at 460.000000 fs are written to files
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Electron and phonon distributions at 470.000000 fs are written to files
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Electron and phonon distributions at 480.000000 fs are written to files
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Electron and phonon distributions at 490.000000 fs are written to files
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Electron and phonon distributions at 500.000000 fs are written to files
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Unfolding on the coarse grid
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INITIALIZATION:
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Electron-Phonon interpolation
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wigner_seitz : 0.23s CPU 0.23s WALL ( 1 calls)
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DynW2B : 0.04s CPU 0.04s WALL ( 3375 calls)
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HamW2B : 0.09s CPU 0.09s WALL ( 6750 calls)
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TDBE : 105.06s CPU 107.12s WALL ( 1 calls)
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TDBE: dt : 103.68s CPU 105.61s WALL ( 500 calls)
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Total program execution
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EPW : 1m45.06s CPU 1m47.12s 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
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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
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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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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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