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S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
Comput. Phys. Commun. 209, 116 (2016)
Program EPW v.5.0.0 starts on 4Feb2019 at 17:34:56
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
------------------------------------------------------------------------
RESTART - RESTART - RESTART - RESTART
Restart is done without reading PWSCF save file.
Be aware that some consistency checks are therefore not done.
------------------------------------------------------------------------
--
bravais-lattice index = 0
lattice parameter (a_0) = 0.0000 a.u.
unit-cell volume = 0.0000 (a.u.)^3
number of atoms/cell = 0
number of atomic types = 0
kinetic-energy cut-off = 0.0000 Ry
charge density cut-off = 0.0000 Ry
Exchange-correlation = not set (-1 -1 -1 -1-1-1)
celldm(1)= 0.00000 celldm(2)= 0.00000 celldm(3)= 0.00000
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 0.0000 0.0000 0.0000 )
a(2) = ( 0.0000 0.0000 0.0000 )
a(3) = ( 0.0000 0.0000 0.0000 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 0.0000 0.0000 0.0000 )
b(2) = ( 0.0000 0.0000 0.0000 )
b(3) = ( 0.0000 0.0000 0.0000 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (a_0 units)
No symmetry!
G cutoff = 0.0000 ( 0 G-vectors) FFT grid: ( 0, 0, 0)
number of k points= 0
cart. coord. in units 2pi/a_0
EPW : 0.00s CPU 0.00s WALL
EPW : 0.00s CPU 0.00s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
Using si.ukk from disk
-------------------------------------------------------------------
Using kmap and kgmap from disk
Do not need to read .epb files; read .fmt files
Band disentanglement is used: nbndsub = 16
Use zone-centred Wigner-Seitz cells
Number of WS vectors for electrons 93
Number of WS vectors for phonons 19
Number of WS vectors for electron-phonon 19
Maximum number of cores for efficient parallelization 114
Results may improve by using use_ws == .true.
Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file
Reading interatomic force constants
IFC last -0.0032828
Norm of the difference between old and new effective charges: 0.0000000
Norm of the difference between old and new force-constants: 0.0000291
Imposed crystal ASR
Finished reading ifcs
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 13Mb
VmPeak = 272Mb
===================================================================
Using uniform q-mesh: 4 4 4
Size of q point mesh for interpolation: 64
Using uniform k-mesh: 8 8 8
Size of k point mesh for interpolation: 1024
Max number of k points per pool: 1024
Fermi energy coarse grid = 0.000000 eV
===================================================================
Fermi energy is read from the input file: Ef = 6.800000 eV
===================================================================
Applying a scissor shift of 0.70000 eV to the conduction states
ibndmin = 3 ebndmin = 0.209
ibndmax = 16 ebndmax = 0.794
Number of ep-matrix elements per pool : 602112 ~= 4.59 Mb (@ 8 bytes/ DP)
A selecq.fmt file was found but re-created because selecqread == .false.
We only need to compute 64 q-points
===================================================================
Phonon-assisted absorption
===================================================================
Fermi Surface thickness = 4.000000 eV
Temperature T = 0.025852 eV
Phonon-assisted absorption versus energy
Broadenings: 0.000073 0.000147 0.000367 0.000735
0.001470 0.003675 0.007350 0.014700 0.036749
For the first Broadening we have:
Photon energy (eV), Imaginary dielectric function along x,y,z
0.050000 0.98034498035822E-13 0.98872255867597E-13 0.98553637092148E-13
0.100000 0.13182817256476E-12 0.13294661748128E-12 0.13296835484361E-12
0.150000 0.19969364386633E-12 0.20172513756456E-12 0.20114080113259E-12
0.200000 0.37007214353332E-12 0.37339010391597E-12 0.37331733128213E-12
0.250000 0.75320136517605E-12 0.75990045945324E-12 0.75992284033031E-12
0.300000 0.16291765109534E-11 0.16436246063003E-11 0.16439824466140E-11
0.350000 0.36595613156497E-11 0.36919404872603E-11 0.36934430592563E-11
0.400000 0.84487653882082E-11 0.85228518499250E-11 0.85280315802464E-11
0.450000 0.19824828858575E-10 0.19995354633585E-10 0.20010169338612E-10
0.500000 0.46673593002485E-10 0.47073425263232E-10 0.47113674711211E-10
0.550000 0.10983902845550E-09 0.11077918628625E-09 0.11088842867124E-09
0.600000 0.25785197847155E-09 0.26005263357279E-09 0.26034417056444E-09
0.650000 0.60269681880642E-09 0.60782631478706E-09 0.60858392412280E-09
0.700000 0.13997562035347E-08 0.14116378767005E-08 0.14135594981641E-08
0.750000 0.32250408686237E-08 0.32523460639152E-08 0.32571091692773E-08
0.800000 0.73616402287244E-08 0.74238021883297E-08 0.74353571703870E-08
0.850000 0.16631022532262E-07 0.16771060070322E-07 0.16798498609001E-07
0.900000 0.37153049129849E-07 0.37464929489051E-07 0.37528718043255E-07
0.950000 0.82014857514932E-07 0.82700979097429E-07 0.82846159847300E-07
1.000000 0.17879570289177E-06 0.18028567777563E-06 0.18060911413696E-06
1.050000 0.38474665563573E-06 0.38793861289934E-06 0.38864371649396E-06
1.100000 0.81689868605887E-06 0.82364091723979E-06 0.82514446790039E-06
1.150000 0.17107608899476E-05 0.17247959602056E-05 0.17279302352707E-05
1.200000 0.35327707477075E-05 0.35615519269194E-05 0.35679344458540E-05
1.250000 0.71919348532246E-05 0.72500546682052E-05 0.72627391236510E-05
1.300000 0.14431048515352E-04 0.14546584462986E-04 0.14571156593077E-04
1.350000 0.28536830307993E-04 0.28762856047775E-04 0.28809179574167E-04
1.400000 0.55605418694389E-04 0.56040459947564E-04 0.56125260494469E-04
1.450000 0.10675591412479E-03 0.10757954134333E-03 0.10772982500531E-03
1.500000 0.20192982100366E-03 0.20346325682078E-03 0.20371995611333E-03
1.550000 0.37628908271193E-03 0.37909614738956E-03 0.37951591571333E-03
1.600000 0.69078283171945E-03 0.69583430601887E-03 0.69648423097833E-03
1.650000 0.12492575851698E-02 0.12581926820965E-02 0.12591264933058E-02
1.700000 0.22256095901329E-02 0.22411420999699E-02 0.22423350396775E-02
1.750000 0.39059912094741E-02 0.39325250799115E-02 0.39337247310641E-02
1.800000 0.67530345291691E-02 0.67975736190499E-02 0.67979910528595E-02
1.850000 0.11501442323489E-01 0.11574900372854E-01 0.11572613945652E-01
1.900000 0.19297021059206E-01 0.19416057932732E-01 0.19406923647771E-01
1.950000 0.31894040731805E-01 0.32083565831181E-01 0.32059315629224E-01
2.000000 0.51928228219396E-01 0.52224716668227E-01 0.52169772694359E-01
2.050000 0.83283973244838E-01 0.83739729666018E-01 0.83626065666626E-01
2.100000 0.13157335804571E+00 0.13226183193368E+00 0.13204097734301E+00
2.150000 0.20474000696721E+00 0.20576221085519E+00 0.20535323627080E+00
2.200000 0.31379088070527E+00 0.31528289026873E+00 0.31455497008983E+00
2.250000 0.47364245436039E+00 0.47578388760513E+00 0.47453186384753E+00
2.300000 0.70404314550529E+00 0.70706644317833E+00 0.70497779454926E+00
2.350000 0.10305014184577E+01 0.10347017035121E+01 0.10313135559937E+01
2.400000 0.14851105280710E+01 0.14908558355926E+01 0.14855012434351E+01
2.450000 0.21071207619894E+01 0.21148625268871E+01 0.21066063018342E+01
2.500000 0.29430756819775E+01 0.29533595630485E+01 0.29409254881237E+01
2.550000 0.40463105722058E+01 0.40597879703237E+01 0.40414812773412E+01
2.600000 0.54756213972683E+01 0.54930623564097E+01 0.54666937338384E+01
2.650000 0.72929633683205E+01 0.73152718638859E+01 0.72780917136548E+01
2.700000 0.95601389111623E+01 0.95883717371734E+01 0.95370254908608E+01
2.750000 0.12334587639833E+02 0.12369978099459E+02 0.12300494596326E+02
2.800000 0.15664587194109E+02 0.15708574480333E+02 0.15616399117398E+02
2.850000 0.19584391130917E+02 0.19638655594843E+02 0.19518737663998E+02
2.900000 0.24110031961814E+02 0.24176535401805E+02 0.24023474416972E+02
2.950000 0.29236656338848E+02 0.29317685071094E+02 0.29125933992883E+02
3.000000 0.34938283847835E+02 0.35036490772321E+02 0.34800605350467E+02
Values with other broadening are reported in the files epsilon2_indabs.dat
===================================================================
Memory usage: VmHWM = 43Mb
VmPeak = 321Mb
===================================================================
Unfolding on the coarse grid
elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls)
INITIALIZATION:
Electron-Phonon interpolation
ephwann : 50.16s CPU 50.63s WALL ( 1 calls)
ep-interp : 49.81s CPU 50.27s WALL ( 64 calls)
DynW2B : 0.00s CPU 0.00s WALL ( 64 calls)
HamW2B : 4.87s CPU 4.92s WALL ( 67072 calls)
ephW2Bp : 0.22s CPU 0.52s WALL ( 64 calls)
Total program execution
EPW : 50.16s CPU 50.63s WALL
Please consider citing:
S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)
In addition, if you used anisotropic Eliashberg superconductivity please cite:
E. R. Margine and F. Giustino, Phys. Rev. B 87, 024505 (2013)
if you used transport properties (scattering rates, mobility) please cite:
S. Ponce, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)
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