mirror of https://gitlab.com/QEF/q-e.git
376 lines
22 KiB
Plaintext
376 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 13:37: 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 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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35385 MiB available memory on the printing compute node when the environment starts
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Reading input from epw6.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 = 3741Mb
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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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ibndmin = 3 ebndmin = 2.838 eV
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ibndmax = 16 ebndmax = 10.794 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 0.15530713093684E-05 0.15530704767971E-05 0.15530746776632E-05
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0.100000 0.98221806880642E-06 0.98221755676405E-06 0.98222009842997E-06
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0.150000 0.93831423805887E-06 0.93831376786268E-06 0.93831604285365E-06
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0.200000 0.11075263596862E-05 0.11075258291800E-05 0.11075283133466E-05
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0.250000 0.14916744525108E-05 0.14916737704000E-05 0.14916768473092E-05
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0.300000 0.21939024941951E-05 0.21939015352219E-05 0.21939056938643E-05
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0.350000 0.34263128590017E-05 0.34263114236880E-05 0.34263174097253E-05
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0.400000 0.55734613535469E-05 0.55734591093839E-05 0.55734681305240E-05
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0.450000 0.93126734996960E-05 0.93126698856808E-05 0.93126839355685E-05
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0.500000 0.15820813411368E-04 0.15820807481202E-04 0.15820829862874E-04
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0.550000 0.27119564482131E-04 0.27119554649054E-04 0.27119590816638E-04
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0.600000 0.46641110379730E-04 0.46641094007639E-04 0.46641152902031E-04
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0.650000 0.80138466933346E-04 0.80138439693343E-04 0.80138535827651E-04
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0.700000 0.13712399083776E-03 0.13712394571547E-03 0.13712410237355E-03
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0.750000 0.23310009911901E-03 0.23310002491557E-03 0.23310027896552E-03
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0.800000 0.39295180603392E-03 0.39295168515364E-03 0.39295209414863E-03
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0.850000 0.65600377493522E-03 0.65600358019958E-03 0.65600423263681E-03
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0.900000 0.10834049857977E-02 0.10834046759764E-02 0.10834057057989E-02
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0.950000 0.17686875150589E-02 0.17686870287767E-02 0.17686886354094E-02
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1.000000 0.28525423568005E-02 0.28525416044832E-02 0.28525440798532E-02
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1.050000 0.45430478384618E-02 0.45430466920482E-02 0.45430504560925E-02
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1.100000 0.71427505130556E-02 0.71427487933528E-02 0.71427544393808E-02
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1.150000 0.11084102196710E-01 0.11084099658534E-01 0.11084108009374E-01
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1.200000 0.16974760445274E-01 0.16974756760909E-01 0.16974768935898E-01
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1.250000 0.25654116601030E-01 0.25654111343065E-01 0.25654128834472E-01
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1.300000 0.38262071564681E-01 0.38262064189904E-01 0.38262088945154E-01
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1.350000 0.56320471389909E-01 0.56320461226611E-01 0.56320495729581E-01
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1.400000 0.81826667008506E-01 0.81826653250131E-01 0.81826700590745E-01
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1.450000 0.11735728427185E+00 0.11735726598033E+00 0.11735732989690E+00
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1.500000 0.16617837887863E+00 0.16617835500080E+00 0.16617843987441E+00
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1.550000 0.23235560430612E+00 0.23235557370604E+00 0.23235568448159E+00
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1.600000 0.32085477479325E+00 0.32085473630241E+00 0.32085487830831E+00
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1.650000 0.43761929320062E+00 0.43761924568598E+00 0.43761942432540E+00
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1.700000 0.58960655530328E+00 0.58960649775124E+00 0.58960671804478E+00
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1.750000 0.78476114700179E+00 0.78476107861346E+00 0.78476134458856E+00
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1.800000 0.10318993047395E+01 0.10318992250306E+01 0.10318995389774E+01
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1.850000 0.13404780008394E+01 0.13404779097360E+01 0.13404782713842E+01
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1.900000 0.17202247484593E+01 0.17202246463799E+01 0.17202250520928E+01
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1.950000 0.21806124663409E+01 0.21806123542558E+01 0.21806127963807E+01
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2.000000 0.27301788162197E+01 0.27301786956805E+01 0.27301791622301E+01
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2.050000 0.33757117258869E+01 0.33757115990211E+01 0.33757120738785E+01
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2.100000 0.41213512395068E+01 0.41213511089761E+01 0.41213515728039E+01
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2.150000 0.49676893569167E+01 0.49676892258424E+01 0.49676896578218E+01
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2.200000 0.59109790705102E+01 0.59109789423698E+01 0.59109793228023E+01
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2.250000 0.69425847251697E+01 0.69425846036729E+01 0.69425849173439E+01
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2.300000 0.80488109039832E+01 0.80488107929339E+01 0.80488110329801E+01
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2.350000 0.92112300759804E+01 0.92112299791316E+01 0.92112301510035E+01
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2.400000 0.10407586836809E+02 0.10407586757717E+02 0.10407586882706E+02
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2.450000 0.11613289758820E+02 0.11613289700699E+02 0.11613289818450E+02
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2.500000 0.12803417026588E+02 0.12803416992172E+02 0.12803417161634E+02
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2.550000 0.13955070723574E+02 0.13955070714987E+02 0.13955071013388E+02
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2.600000 0.15049832099394E+02 0.15049832118034E+02 0.15049832637709E+02
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2.650000 0.16076012667632E+02 0.16076012714075E+02 0.16076013557237E+02
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2.700000 0.17030377562793E+02 0.17030377636731E+02 0.17030378908596E+02
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2.750000 0.17919046705974E+02 0.17919046806196E+02 0.17919048607122E+02
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2.800000 0.18757356628784E+02 0.18757356753202E+02 0.18757359170706E+02
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2.850000 0.19568583301955E+02 0.19568583447689E+02 0.19568586549208E+02
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2.900000 0.20381568475475E+02 0.20381568638988E+02 0.20381572466229E+02
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2.950000 0.21227438480346E+02 0.21227438657619E+02 0.21227443223080E+02
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3.000000 0.22135733646810E+02 0.22135733833541E+02 0.22135739119522E+02
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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 0.35705056279460E+00 0.35704468646459E+00 0.35704792974479E+00
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0.100000 0.18696283206261E+00 0.18696020426650E+00 0.18696159673693E+00
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0.150000 0.13241235175486E+00 0.13241035816710E+00 0.13241130456520E+00
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0.200000 0.10738629630781E+00 0.10738442376643E+00 0.10738521226136E+00
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0.250000 0.94377407475761E-01 0.94375438260863E-01 0.94376179462100E-01
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0.300000 0.87534460494424E-01 0.87532247635706E-01 0.87533001734554E-01
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0.350000 0.84365226295456E-01 0.84362636918714E-01 0.84363446366355E-01
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0.400000 0.83642295204619E-01 0.83639189634337E-01 0.83640090416434E-01
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0.450000 0.84700529610893E-01 0.84696751441633E-01 0.84697777392798E-01
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0.500000 0.87154725935634E-01 0.87150096712552E-01 0.87151280706528E-01
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0.550000 0.90771544850472E-01 0.90765861554383E-01 0.90767234635010E-01
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0.600000 0.95407536214232E-01 0.95400571162895E-01 0.95402159703293E-01
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0.650000 0.10098043642662E+00 0.10097193968947E+00 0.10097376015751E+00
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0.700000 0.10746133225034E+00 0.10745103679632E+00 0.10745308726000E+00
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0.750000 0.11488430935297E+00 0.11487193908080E+00 0.11487418600562E+00
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0.800000 0.12337537077374E+00 0.12336065137259E+00 0.12336300936116E+00
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0.850000 0.13320658736916E+00 0.13318925966263E+00 0.13319156033058E+00
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0.900000 0.14488598728284E+00 0.14486582235808E+00 0.14486776621745E+00
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0.950000 0.15929943809418E+00 0.15927625316001E+00 0.15927733478074E+00
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1.000000 0.17792833760672E+00 0.17790201121385E+00 0.17790140256591E+00
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1.050000 0.20317674680357E+00 0.20314723185474E+00 0.20314360107103E+00
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1.100000 0.23885384347429E+00 0.23882117639872E+00 0.23881240879299E+00
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1.150000 0.29087195504340E+00 0.29083625963596E+00 0.29081903447441E+00
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1.200000 0.36823590027314E+00 0.36819738500246E+00 0.36816654561841E+00
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1.250000 0.48441378122469E+00 0.48437272926221E+00 0.48432036689197E+00
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1.300000 0.65918909155993E+00 0.65914584331268E+00 0.65905999912326E+00
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1.350000 0.92109365367068E+00 0.92104858213800E+00 0.92091146165552E+00
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1.400000 0.13105032649955E+01 0.13104567447388E+01 0.13102423405865E+01
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1.450000 0.18834344228774E+01 0.18833867937407E+01 0.18830578344357E+01
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1.500000 0.27160022107217E+01 0.27159537376533E+01 0.27154579315857E+01
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1.550000 0.39093791789992E+01 0.39093300094287E+01 0.39085956432614E+01
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1.600000 0.55949303482290E+01 0.55948804685102E+01 0.55938115549457E+01
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1.650000 0.79389962679988E+01 0.79389454605189E+01 0.79374168133117E+01
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1.700000 0.11146572808117E+02 0.11146520610839E+02 0.11144373448401E+02
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1.750000 0.15462927063531E+02 0.15462872733994E+02 0.15459911659357E+02
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1.800000 0.21172043913812E+02 0.21171986399850E+02 0.21167978844274E+02
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1.850000 0.28590781224042E+02 0.28590719143546E+02 0.28585398552927E+02
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1.900000 0.38057792062080E+02 0.38057723693737E+02 0.38050797833521E+02
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1.950000 0.49916708625784E+02 0.49916631911597E+02 0.49907797619857E+02
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2.000000 0.64493804679374E+02 0.64493717237757E+02 0.64482682730050E+02
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2.050000 0.82071340524004E+02 0.82071239669165E+02 0.82057755074460E+02
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2.100000 0.10285895753755E+03 0.10285884029720E+03 0.10284273648955E+03
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2.150000 0.12696666184753E+03 0.12696652496696E+03 0.12694775998860E+03
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2.200000 0.15438388381566E+03 0.15438372373295E+03 0.15436243523940E+03
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2.250000 0.18496954742215E+03 0.18496936019824E+03 0.18494592146315E+03
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2.300000 0.21845776815969E+03 0.21845754934874E+03 0.21843262550922E+03
|
|
2.350000 0.25448253318565E+03 0.25448227763772E+03 0.25445687808150E+03
|
|
2.400000 0.29262246161442E+03 0.29262216321366E+03 0.29259768532555E+03
|
|
2.450000 0.33246365261149E+03 0.33246330396983E+03 0.33244156286427E+03
|
|
2.500000 0.37367507946733E+03 0.37367467161330E+03 0.37365790998803E+03
|
|
2.550000 0.41608754512666E+03 0.41608706725062E+03 0.41607793914902E+03
|
|
2.600000 0.45976455569079E+03 0.45976399502637E+03 0.45976551721913E+03
|
|
2.650000 0.50505225675536E+03 0.50505159868833E+03 0.50506706380230E+03
|
|
2.700000 0.55259631679122E+03 0.55259554528724E+03 0.55262839203242E+03
|
|
2.750000 0.60331653982846E+03 0.60331563825361E+03 0.60336927647304E+03
|
|
2.800000 0.65833486786140E+03 0.65833382023456E+03 0.65841141229689E+03
|
|
2.850000 0.71885871130478E+03 0.71885750396739E+03 0.71896170931029E+03
|
|
2.900000 0.78602831418971E+03 0.78602693781029E+03 0.78615963396526E+03
|
|
2.950000 0.86074303439546E+03 0.86074148615140E+03 0.86090348666350E+03
|
|
3.000000 0.94348594062943E+03 0.94348422634027E+03 0.94367502255044E+03
|
|
|
|
Values with other broadenings for temperature X are reported in the files epsilon2_indabs_X.dat
|
|
|
|
===================================================================
|
|
Memory usage: VmHWM = 68Mb
|
|
VmPeak = 3778Mb
|
|
===================================================================
|
|
|
|
|
|
Unfolding on the coarse grid
|
|
elphon_wrap : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
|
|
INITIALIZATION:
|
|
|
|
|
|
|
|
|
|
Electron-Phonon interpolation
|
|
ephwann : 158.91s CPU 159.13s WALL ( 1 calls)
|
|
ep-interp : 158.65s CPU 158.86s WALL ( 64 calls)
|
|
|
|
DynW2B : 0.00s CPU 0.01s WALL ( 64 calls)
|
|
HamW2B : 2.13s CPU 2.18s WALL ( 33152 calls)
|
|
ephW2Bp : 7.74s CPU 7.87s WALL ( 64 calls)
|
|
ephW2B : 0.99s CPU 1.00s WALL ( 8096 calls)
|
|
|
|
|
|
Total program execution
|
|
EPW : 2m38.92s CPU 2m39.15s 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.
|
|
===============================================================================
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|
|