mirror of https://gitlab.com/QEF/q-e.git
377 lines
22 KiB
Plaintext
377 lines
22 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 13:32:12
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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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35353 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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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 si.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 = 16
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Use zone-centred Wigner-Seitz cells
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Number of WS vectors for electrons 93
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Number of WS vectors for phonons 19
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Number of WS vectors for electron-phonon 19
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Maximum number of cores for efficient parallelization 114
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Results may improve by using use_ws == .TRUE.
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Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file
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Reading interatomic force constants
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end of file reached, closing tag not found
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IFC last -0.0032796
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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: 0.0000254
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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 = 53Mb
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VmPeak = 3745Mb
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===================================================================
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Using uniform q-mesh: 4 4 4
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Size of q point mesh for interpolation: 64
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Using uniform k-mesh: 8 8 8
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Size of k point mesh for interpolation: 1024
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Max number of k points per pool: 256
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Fermi energy coarse grid = 6.302835 eV
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===================================================================
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Fermi energy is read from the input file: Ef = 6.800000 eV
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===================================================================
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Applying a scissor shift of 0.70000 eV to the CB 9
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ibndmin = 3 ebndmin = 2.838 eV
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ibndmax = 16 ebndmax = 10.799 eV
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Number of ep-matrix elements per pool : 150528 ~= 1.15 Mb (@ 8 bytes/ DP)
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A selecq.fmt file was found but re-created because selecqread == .FALSE.
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We only need to compute 64 q-points
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===================================================================
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Direct absorption with independent particle approximation
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===================================================================
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Fermi Surface thickness = 4.000000 eV
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The following temperatures are calculated:
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Temperature T = 0.025852 eV
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Direct absorption versus energy
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For the first temperature we have:
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Photon energy (eV), Imaginary dielectric function along x,y,z
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0.050000 0.39190189301074E-12 0.39190181707259E-12 0.39190068739221E-12
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0.100000 0.36905962189265E-12 0.36905948652420E-12 0.36905936746084E-12
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0.150000 0.37955178942782E-12 0.37955162512038E-12 0.37955188558616E-12
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0.200000 0.54830655713098E-12 0.54830629095007E-12 0.54830711752880E-12
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0.250000 0.10160032872803E-11 0.10160027817062E-11 0.10160047102756E-11
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0.300000 0.20837530451317E-11 0.20837519986151E-11 0.20837562602738E-11
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0.350000 0.45369633807749E-11 0.45369611124536E-11 0.45369705096921E-11
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0.400000 0.10192428032570E-10 0.10192422992265E-10 0.10192443869364E-10
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0.450000 0.23264455780767E-10 0.23264444444493E-10 0.23264491177008E-10
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0.500000 0.53440601222218E-10 0.53440575570753E-10 0.53440681485924E-10
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0.550000 0.12287795210786E-09 0.12287789408286E-09 0.12287813017937E-09
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0.600000 0.28152076288484E-09 0.28152063208155E-09 0.28152115922332E-09
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0.650000 0.64130093883160E-09 0.64130064579820E-09 0.64130181512289E-09
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0.700000 0.14494901758130E-08 0.14494895247923E-08 0.14494920964163E-08
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0.750000 0.32453967104762E-08 0.32453952784937E-08 0.32454008767513E-08
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0.800000 0.71887429342272E-08 0.71887398198758E-08 0.71887518675132E-08
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0.850000 0.15736702127534E-07 0.15736695437766E-07 0.15736721040750E-07
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0.900000 0.34015346008520E-07 0.34015331828551E-07 0.34015385511549E-07
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0.950000 0.72548131616537E-07 0.72548101979792E-07 0.72548212954275E-07
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1.000000 0.15258421551303E-06 0.15258415447551E-06 0.15258438051556E-06
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1.050000 0.31630746093786E-06 0.31630733713378E-06 0.31630779055543E-06
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1.100000 0.64601918093098E-06 0.64601893373722E-06 0.64601982907832E-06
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1.150000 0.12994720508043E-05 0.12994715651533E-05 0.12994733049148E-05
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1.200000 0.25736466843992E-05 0.25736457458929E-05 0.25736490715535E-05
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1.250000 0.50175124767762E-05 0.50175106934268E-05 0.50175169458507E-05
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1.300000 0.96272520807932E-05 0.96272487496149E-05 0.96272603085334E-05
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1.350000 0.18177122823621E-04 0.18177116708425E-04 0.18177137718081E-04
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1.400000 0.33768187343007E-04 0.33768176313044E-04 0.33768213853988E-04
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1.450000 0.61718634589669E-04 0.61718615046345E-04 0.61718680985429E-04
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1.500000 0.11097660694958E-03 0.11097657294000E-03 0.11097668678474E-03
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1.550000 0.19631237964393E-03 0.19631232152635E-03 0.19631251472711E-03
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1.600000 0.34164347194855E-03 0.34164337443877E-03 0.34164369671964E-03
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1.650000 0.58496396383753E-03 0.58496380323234E-03 0.58496433168135E-03
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1.700000 0.98548507055509E-03 0.98548481090836E-03 0.98548566270113E-03
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1.750000 0.16337408349383E-02 0.16337404229705E-02 0.16337417727108E-02
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1.800000 0.26655583982756E-02 0.26655577568447E-02 0.26655598595349E-02
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1.850000 0.42809186011740E-02 0.42809176212443E-02 0.42809208417845E-02
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1.900000 0.67688153338885E-02 0.67688138651189E-02 0.67688187148936E-02
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1.950000 0.10539230424492E-01 0.10539228264838E-01 0.10539235445281E-01
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2.000000 0.16163237544540E-01 0.16163234429620E-01 0.16163244881526E-01
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2.050000 0.24421988569200E-01 0.24421984162590E-01 0.24421999118284E-01
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2.100000 0.36364864555881E-01 0.36364858441932E-01 0.36364879475075E-01
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2.150000 0.53376325224836E-01 0.53376316905956E-01 0.53376345970889E-01
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2.200000 0.77249888765491E-01 0.77249877666045E-01 0.77249917115176E-01
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2.250000 0.11026613665102E+00 0.11026612212993E+00 0.11026617469431E+00
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2.300000 0.15526959824445E+00 0.15526957961816E+00 0.15526964833372E+00
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2.350000 0.21573680850527E+00 0.21573678508193E+00 0.21573687314311E+00
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2.400000 0.29582483372741E+00 0.29582480485197E+00 0.29582491537678E+00
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2.450000 0.40038638247176E+00 0.40038634758017E+00 0.40038648327804E+00
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2.500000 0.53493476086376E+00 0.53493471954300E+00 0.53493488229009E+00
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2.550000 0.70554017499284E+00 0.70554012704207E+00 0.70554031738859E+00
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2.600000 0.91863926958727E+00 0.91863921507455E+00 0.91863943173419E+00
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2.650000 0.11807434989780E+01 0.11807434382868E+01 0.11807436776870E+01
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2.700000 0.14980400224216E+01 0.14980399562820E+01 0.14980402122800E+01
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2.750000 0.18758919050549E+01 0.18758918345549E+01 0.18758920984419E+01
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2.800000 0.23182622156418E+01 0.23182621422176E+01 0.23182624031343E+01
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2.850000 0.28271076310980E+01 0.28271075565027E+01 0.28271078023637E+01
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2.900000 0.34018084573408E+01 0.34018083835936E+01 0.34018086025698E+01
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2.950000 0.40387193565491E+01 0.40387192858681E+01 0.40387194683940E+01
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3.000000 0.47309336150092E+01 0.47309335497328E+01 0.47309336909078E+01
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Values with other for temperature X are reported in the files epsilon2_dirabs_X.dat
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===================================================================
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Phonon-assisted absorption
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===================================================================
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Fermi Surface thickness = 4.000000 eV
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The following temperatures are calculated:
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Temperature T = 0.025852 eV
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Phonon-assisted absorption versus energy
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Broadenings: 0.000073 0.000147 0.000367 0.000735
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0.001470 0.003675 0.007350 0.014700 0.036749
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For the first Broadening and Temperature we have:
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Photon energy (eV), Imaginary dielectric function along x,y,z
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0.050000 0.83581921650213E-03 0.83581922525532E-03 0.83581985938955E-03
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0.100000 0.47639749697373E-03 0.47639750512781E-03 0.47639788431909E-03
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0.150000 0.38785742560514E-03 0.38785743371117E-03 0.38785777957703E-03
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0.200000 0.37301038962364E-03 0.37301039897876E-03 0.37301078508276E-03
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0.250000 0.39482984887005E-03 0.39482986088285E-03 0.39483034782738E-03
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0.300000 0.44331677718547E-03 0.44331679377285E-03 0.44331745911364E-03
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0.350000 0.51656953938769E-03 0.51656956344345E-03 0.51657052350808E-03
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0.400000 0.61610339411639E-03 0.61610343016602E-03 0.61610486838648E-03
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0.450000 0.74532341128381E-03 0.74532346646501E-03 0.74532567612805E-03
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0.500000 0.90893306468168E-03 0.90893315022454E-03 0.90893660057880E-03
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0.550000 0.11126766330716E-02 0.11126767665054E-02 0.11126822043657E-02
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0.600000 0.13632199781971E-02 0.13632201865756E-02 0.13632287902598E-02
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0.650000 0.16681015066536E-02 0.16681018311553E-02 0.16681154395278E-02
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0.700000 0.20357316481660E-02 0.20357321504667E-02 0.20357535969344E-02
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0.750000 0.24754370692376E-02 0.24754378400491E-02 0.24754714290117E-02
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0.800000 0.29975506929638E-02 0.29975518630200E-02 0.29976040335628E-02
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0.850000 0.36135457285771E-02 0.36135474820763E-02 0.36136277089808E-02
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0.900000 0.43362039166213E-02 0.43362065065967E-02 0.43363284896910E-02
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0.950000 0.51797976186453E-02 0.51798013828571E-02 0.51799845692022E-02
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1.000000 0.61602557772512E-02 0.61602611518434E-02 0.61605326176040E-02
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1.050000 0.72952801346719E-02 0.72952876609595E-02 0.72956843471525E-02
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1.100000 0.86043869171889E-02 0.86043972345088E-02 0.86049684797319E-02
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1.150000 0.10108878473473E-01 0.10108892288107E-01 0.10109702529558E-01
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1.200000 0.11831808873897E-01 0.11831826890907E-01 0.11832958311958E-01
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1.250000 0.13798109849830E-01 0.13798132651612E-01 0.13799687441310E-01
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1.300000 0.16035206291746E-01 0.16035234144894E-01 0.16037335903949E-01
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1.350000 0.18574700856644E-01 0.18574733428039E-01 0.18577527106999E-01
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1.400000 0.21456087558193E-01 0.21456123523153E-01 0.21459773102968E-01
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1.450000 0.24734031495853E-01 0.24734068026500E-01 0.24738750923645E-01
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1.500000 0.28491627727013E-01 0.28491659858346E-01 0.28497556699790E-01
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1.550000 0.32863373745304E-01 0.32863393629899E-01 0.32870671494533E-01
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1.600000 0.38073557514990E-01 0.38073553593658E-01 0.38082339890854E-01
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1.650000 0.44498631126380E-01 0.44498587259355E-01 0.44508929870065E-01
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1.700000 0.52766204128282E-01 0.52766098745492E-01 0.52777905566255E-01
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1.750000 0.63908848801462E-01 0.63908654136008E-01 0.63921601359713E-01
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1.800000 0.79598190209243E-01 0.79597871668483E-01 0.79611264616590E-01
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1.850000 0.10249379296680E+00 0.10249330866386E+00 0.10250587145077E+00
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1.900000 0.13675181900181E+00 0.13675111941120E+00 0.13676068011878E+00
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1.950000 0.18874937211482E+00 0.18874839972655E+00 0.18875142651489E+00
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2.000000 0.26809003728926E+00 0.26808872602042E+00 0.26807965787045E+00
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2.050000 0.38896138689552E+00 0.38895966088581E+00 0.38892996668274E+00
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2.100000 0.57191186847952E+00 0.57190963977014E+00 0.57184653470834E+00
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2.150000 0.84609697017874E+00 0.84609413467909E+00 0.84597888839467E+00
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2.200000 0.12520065679164E+01 0.12520029990374E+01 0.12518087915108E+01
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2.250000 0.18446208598676E+01 0.18446163992816E+01 0.18443057249621E+01
|
|
2.300000 0.26968472808625E+01 0.26968417260653E+01 0.26963634197325E+01
|
|
2.350000 0.39029657038740E+01 0.39029587925906E+01 0.39022448556468E+01
|
|
2.400000 0.55816618063362E+01 0.55816531983020E+01 0.55806157404727E+01
|
|
2.450000 0.78780763964306E+01 0.78780656536388E+01 0.78765944248833E+01
|
|
2.500000 0.10964171004106E+02 0.10964157571124E+02 0.10962118726413E+02
|
|
2.550000 0.15036647292271E+02 0.15036630478543E+02 0.15033867370393E+02
|
|
2.600000 0.20311706832218E+02 0.20311685798199E+02 0.20308022698375E+02
|
|
2.650000 0.27016144142430E+02 0.27016117890767E+02 0.27011367570790E+02
|
|
2.700000 0.35374661633010E+02 0.35374629004660E+02 0.35368605024995E+02
|
|
2.750000 0.45593883863126E+02 0.45593843536269E+02 0.45586377886177E+02
|
|
2.800000 0.57844291267333E+02 0.57844241754377E+02 0.57835208143293E+02
|
|
2.850000 0.72242099090603E+02 0.72242038725761E+02 0.72231381365155E+02
|
|
2.900000 0.88833832717857E+02 0.88833759625488E+02 0.88821526786446E+02
|
|
2.950000 0.10758681513007E+03 0.10758672716274E+03 0.10757310818833E+03
|
|
3.000000 0.12838879665529E+03 0.12838869129143E+03 0.12837405512408E+03
|
|
|
|
Values with other broadenings for temperature X are reported in the files epsilon2_indabs_X.dat
|
|
|
|
===================================================================
|
|
Memory usage: VmHWM = 68Mb
|
|
VmPeak = 3782Mb
|
|
===================================================================
|
|
|
|
|
|
Unfolding on the coarse grid
|
|
elphon_wrap : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
INITIALIZATION:
|
|
|
|
|
|
|
|
|
|
Electron-Phonon interpolation
|
|
ephwann : 110.81s CPU 111.00s WALL ( 1 calls)
|
|
ep-interp : 110.59s CPU 110.78s WALL ( 64 calls)
|
|
|
|
DynW2B : 0.00s CPU 0.00s WALL ( 64 calls)
|
|
HamW2B : 1.08s CPU 1.10s WALL ( 16768 calls)
|
|
ephW2Bp : 3.65s CPU 3.77s WALL ( 64 calls)
|
|
ephW2B : 0.94s CPU 0.95s WALL ( 8096 calls)
|
|
|
|
|
|
Total program execution
|
|
EPW : 1m50.82s CPU 1m51.01s WALL
|
|
|
|
% Copyright (C) 2016-2023 EPW-Collaboration
|
|
|
|
===============================================================================
|
|
Please consider citing the following papers.
|
|
|
|
% Paper describing the method on which EPW relies
|
|
F. Giustino and M. L. Cohen and S. G. Louie, Phys. Rev. B 76, 165108 (2007)
|
|
|
|
% Papers describing the EPW software
|
|
H. Lee et al., npj Comput. Mater. 9, 156 (2023)
|
|
S. Ponc\'e, E.R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
|
|
J. Noffsinger et al., Comput. Phys. Commun. 181, 2140 (2010)
|
|
|
|
|
|
% Since you used the [lindabs] input, please consider also citing
|
|
J. Noffsinger et al, Phys. Rev. Lett. 108, 167402 (2012)
|
|
X. Zhang et al, Phys. Rev. B 106, 205203 (2022)
|
|
|
|
For your convenience, this information is also reported in the
|
|
functionality-dependent EPW.bib file.
|
|
===============================================================================
|
|
|