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New feature in EPW: Indirect absorption Also adding a test on that in the test-suite.
2018-04-09 20:25:35 +08:00
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shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`
S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
Comput. Phys. Commun. 209, 116 (2016)
bug fix and clean-up
2020-07-10 08:46:18 +08:00
Program EPW v.5.2.0 starts on 9Jul2020 at 18:51:54
New feature in EPW: Indirect absorption Also adding a test on that in the test-suite.
2018-04-09 20:25:35 +08:00
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
bug fix and clean-up
2020-07-10 08:46:18 +08:00
Parallel version (MPI), running on 4 processors
New feature in EPW: Indirect absorption Also adding a test on that in the test-suite.
2018-04-09 20:25:35 +08:00
MPI processes distributed on 1 nodes
bug fix and clean-up
2020-07-10 08:46:18 +08:00
K-points division: npool = 4
Fft bands division: nmany = 1
New feature in EPW: Indirect absorption Also adding a test on that in the test-suite.
2018-04-09 20:25:35 +08:00
------------------------------------------------------------------------
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
bug fix and clean-up
2020-07-10 08:46:18 +08:00
Exchange-correlation= not set
( -1 -1 -1 -1 -1 -1 -1)
New feature in EPW: Indirect absorption Also adding a test on that in the test-suite.
2018-04-09 20:25:35 +08:00
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)
bug fix and clean-up
2020-07-10 08:46:18 +08:00
New feature in EPW: Indirect absorption Also adding a test on that in the test-suite.
2018-04-09 20:25:35 +08:00
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
Update epw test-farm (see previous commit).
2018-10-11 23:05:38 +08:00
EPW : 0.00s CPU 0.00s WALL
New feature in EPW: Indirect absorption Also adding a test on that in the test-suite.
2018-04-09 20:25:35 +08:00
Update epw test-farm (see previous commit).
2018-10-11 23:05:38 +08:00
EPW : 0.00s CPU 0.00s WALL
New feature in EPW: Indirect absorption Also adding a test on that in the test-suite.
2018-04-09 20:25:35 +08:00
-------------------------------------------------------------------
Using si.ukk from disk
-------------------------------------------------------------------
Do not need to read .epb files; read .fmt files
bug fix and clean-up
2020-07-10 08:46:18 +08:00
Band disentanglement is used: nbndsub = 16
Update epw test-farm (see previous commit).
2018-10-11 23:05:38 +08:00
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
Correction to the indirect absorption routine and when external eigenvalues are read (e.g. GW values). Courtesy of Kyle Bushick and Emmanouil Kioupakis.
2019-01-09 23:16:09 +08:00
Maximum number of cores for efficient parallelization 114
bug fix and clean-up
2020-07-10 08:46:18 +08:00
Results may improve by using use_ws == .TRUE.
New feature in EPW: Indirect absorption Also adding a test on that in the test-suite.
2018-04-09 20:25:35 +08:00
Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file
Reading interatomic force constants
bug fix and clean-up
2020-07-10 08:46:18 +08:00
IFC last -0.0032824
New feature in EPW: Indirect absorption Also adding a test on that in the test-suite.
2018-04-09 20:25:35 +08:00
Norm of the difference between old and new effective charges: 0.0000000
bug fix and clean-up
2020-07-10 08:46:18 +08:00
Norm of the difference between old and new force-constants: 0.0000253
New feature in EPW: Indirect absorption Also adding a test on that in the test-suite.
2018-04-09 20:25:35 +08:00
Imposed crystal ASR
Finished reading ifcs
Finished reading Wann rep data from file
===================================================================
bug fix and clean-up
2020-07-10 08:46:18 +08:00
Memory usage: VmHWM = 68Mb
VmPeak = 387Mb
New feature in EPW: Indirect absorption Also adding a test on that in the test-suite.
2018-04-09 20:25:35 +08:00
===================================================================
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
bug fix and clean-up
2020-07-10 08:46:18 +08:00
Max number of k points per pool: 256
New feature in EPW: Indirect absorption Also adding a test on that in the test-suite.
2018-04-09 20:25:35 +08:00
bug fix and clean-up
2020-07-10 08:46:18 +08:00
Fermi energy coarse grid = 6.302835 eV
New feature in EPW: Indirect absorption Also adding a test on that in the test-suite.
2018-04-09 20:25:35 +08:00
===================================================================
Fermi energy is read from the input file: Ef = 6.800000 eV
===================================================================
bug fix and clean-up
2020-07-10 08:46:18 +08:00
Applying a scissor shift of 0.70000 eV to the CB 9
New feature in EPW: Indirect absorption Also adding a test on that in the test-suite.
2018-04-09 20:25:35 +08:00
Addition of timing information to mobility And teaking of mobility test-farm.
2018-06-19 22:54:53 +08:00
ibndmin = 3 ebndmin = 0.209
Correction to the indirect absorption routine and when external eigenvalues are read (e.g. GW values). Courtesy of Kyle Bushick and Emmanouil Kioupakis.
2019-01-09 23:16:09 +08:00
ibndmax = 16 ebndmax = 0.794
New feature in EPW: Indirect absorption Also adding a test on that in the test-suite.
2018-04-09 20:25:35 +08:00
bug fix and clean-up
2020-07-10 08:46:18 +08:00
Number of ep-matrix elements per pool : 150528 ~= 1.15 Mb (@ 8 bytes/ DP)
Correction to the indirect absorption routine and when external eigenvalues are read (e.g. GW values). Courtesy of Kyle Bushick and Emmanouil Kioupakis.
2019-01-09 23:16:09 +08:00
bug fix and clean-up
2020-07-10 08:46:18 +08:00
A selecq.fmt file was found but re-created because selecqread == .FALSE.
Correction to the indirect absorption routine and when external eigenvalues are read (e.g. GW values). Courtesy of Kyle Bushick and Emmanouil Kioupakis.
2019-01-09 23:16:09 +08:00
We only need to compute 64 q-points
New feature in EPW: Indirect absorption Also adding a test on that in the test-suite.
2018-04-09 20:25:35 +08:00
===================================================================
Phonon-assisted absorption
===================================================================
Fermi Surface thickness = 4.000000 eV
Temperature T = 0.025852 eV
Correction to the indirect absorption routine and when external eigenvalues are read (e.g. GW values). Courtesy of Kyle Bushick and Emmanouil Kioupakis.
2019-01-09 23:16:09 +08:00
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
bug fix and clean-up
2020-07-10 08:46:18 +08:00
0.050000 0.10926657381536E-02 0.10505939173814E-02 0.10710005658051E-02
0.100000 0.62260937940208E-03 0.59378518377474E-03 0.60717088706216E-03
0.150000 0.50815536545225E-03 0.48370446386427E-03 0.49492099227586E-03
0.200000 0.49043415349155E-03 0.46654812297541E-03 0.47741727575115E-03
0.250000 0.52128236661053E-03 0.49578881740524E-03 0.50729928907010E-03
0.300000 0.58800789891056E-03 0.55923551070845E-03 0.57211513952736E-03
0.350000 0.68863145420321E-03 0.65500321053471E-03 0.66990830611796E-03
0.400000 0.82581459788960E-03 0.78566866261825E-03 0.80325783231589E-03
0.450000 0.10049207684814E-02 0.95642076736475E-03 0.97738157162245E-03
0.500000 0.12333073991614E-02 0.11743987913741E-02 0.11994472319415E-02
0.550000 0.15200622304731E-02 0.14484612538115E-02 0.14783194057565E-02
0.600000 0.18759275517881E-02 0.17891398787269E-02 0.18244919033492E-02
0.650000 0.23133216752484E-02 0.22086916491159E-02 0.22501168962626E-02
0.700000 0.28464272662609E-02 0.27212191367335E-02 0.27691012930060E-02
0.750000 0.34913394129736E-02 0.33428506699566E-02 0.33972633554223E-02
0.800000 0.42662729309706E-02 0.40919772448848E-02 0.41525488471112E-02
0.850000 0.51918252150131E-02 0.49895390799763E-02 0.50553027096499E-02
0.900000 0.62912810546247E-02 0.60593444948438E-02 0.61285824403388E-02
0.950000 0.75909320470777E-02 0.73283902742080E-02 0.73984858003494E-02
1.000000 0.91203695026780E-02 0.88271398520025E-02 0.88944521165988E-02
1.050000 0.10912701755134E-01 0.10589709212494E-01 0.10649488908383E-01
1.100000 0.13004652279783E-01 0.12653917954396E-01 0.12700281495155E-01
1.150000 0.15436523868836E-01 0.15061194179879E-01 0.15087172377865E-01
1.200000 0.18252078748872E-01 0.17856388935309E-01 0.17854061781877E-01
1.250000 0.21498501057635E-01 0.21087674724557E-01 0.21048396648018E-01
1.300000 0.25226798423419E-01 0.24806894923475E-01 0.24721604075820E-01
1.350000 0.29493295428137E-01 0.29071028748554E-01 0.28930618124705E-01
1.400000 0.34363321055212E-01 0.33945887684196E-01 0.33741592766246E-01
1.450000 0.39918866438052E-01 0.39513836160671E-01 0.39237559265877E-01
1.500000 0.46272993307666E-01 0.45888337539342E-01 0.45532777148916E-01
1.550000 0.53595255713878E-01 0.53239615074685E-01 0.52797991195533E-01
1.600000 0.62154556377282E-01 0.61837885409993E-01 0.61302940194867E-01
1.650000 0.72388943445869E-01 0.72123717995724E-01 0.71485515293290E-01
1.700000 0.85016149322115E-01 0.84819381791457E-01 0.84061223660872E-01
1.750000 0.10120446621140E+00 0.10110084285624E+00 0.10019236564071E+00
1.800000 0.12283105652018E+00 0.12285758058674E+00 0.12174379980290E+00
1.850000 0.15286403162767E+00 0.15307660968310E+00 0.15166138089885E+00
1.900000 0.19591525236740E+00 0.19639767177396E+00 0.19451977543630E+00
1.950000 0.25902185739182E+00 0.25989753285921E+00 0.25729745195614E+00
2.000000 0.35272418083670E+00 0.35417085080960E+00 0.35044639308382E+00
2.050000 0.49251299943053E+00 0.49478017888631E+00 0.48932951836985E+00
2.100000 0.70071564781115E+00 0.70414405012325E+00 0.69609564374408E+00
2.150000 0.10088728786240E+01 0.10139141853648E+01 0.10020444490985E+01
2.200000 0.14606200034489E+01 0.14678543094693E+01 0.14504959407768E+01
2.250000 0.21150205886139E+01 0.21251676657428E+01 0.21001139966531E+01
2.300000 0.30502044423709E+01 0.30641238146590E+01 0.30285373557205E+01
2.350000 0.43670337724693E+01 0.43857077334500E+01 0.43360437495354E+01
2.400000 0.61923693821428E+01 0.62168628436186E+01 0.61488208726144E+01
2.450000 0.86813498191750E+01 0.87127416421025E+01 0.86212587256926E+01
2.500000 0.12017959621890E+02 0.12057242213253E+02 0.11936540671765E+02
2.550000 0.16413088978345E+02 0.16461036723648E+02 0.16304736149752E+02
2.600000 0.22099324970368E+02 0.22156337606998E+02 0.21957635266725E+02
2.650000 0.29321912900099E+02 0.29387847047370E+02 0.29139763401302E+02
2.700000 0.38325721575282E+02 0.38399731807732E+02 0.38095409256215E+02
2.750000 0.49338647947516E+02 0.49419067149368E+02 0.49052101693318E+02
2.800000 0.62552670328735E+02 0.62636966385823E+02 0.62201745311280E+02
2.850000 0.78104617645310E+02 0.78189468363764E+02 0.77681483941303E+02
2.900000 0.96059521024886E+02 0.96141049974242E+02 0.95557160783261E+02
2.950000 0.11639996582521E+03 0.11647417715983E+03 0.11581279553299E+03
3.000000 0.13902496373320E+03 0.13908840285628E+03 0.13834959861314E+03
Correction to the indirect absorption routine and when external eigenvalues are read (e.g. GW values). Courtesy of Kyle Bushick and Emmanouil Kioupakis.
2019-01-09 23:16:09 +08:00
Values with other broadening are reported in the files epsilon2_indabs.dat
New feature in EPW: Indirect absorption Also adding a test on that in the test-suite.
2018-04-09 20:25:35 +08:00
===================================================================
bug fix and clean-up
2020-07-10 08:46:18 +08:00
Memory usage: VmHWM = 84Mb
VmPeak = 423Mb
New feature in EPW: Indirect absorption Also adding a test on that in the test-suite.
2018-04-09 20:25:35 +08:00
===================================================================
Update epw test-farm (see previous commit).
2018-10-11 23:05:38 +08:00
New feature in EPW: Indirect absorption Also adding a test on that in the test-suite.
2018-04-09 20:25:35 +08:00
Unfolding on the coarse grid
elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls)
Update epw test-farm (see previous commit).
2018-10-11 23:05:38 +08:00
New feature in EPW: Indirect absorption Also adding a test on that in the test-suite.
2018-04-09 20:25:35 +08:00
INITIALIZATION:
Update epw test-farm (see previous commit).
2018-10-11 23:05:38 +08:00
bug fix and clean-up
2020-07-10 08:46:18 +08:00
New feature in EPW: Indirect absorption Also adding a test on that in the test-suite.
2018-04-09 20:25:35 +08:00
Electron-Phonon interpolation
bug fix and clean-up
2020-07-10 08:46:18 +08:00
ephwann : 57.72s CPU 58.25s WALL ( 1 calls)
ep-interp : 57.59s CPU 58.08s WALL ( 64 calls)
Update epw test-farm (see previous commit).
2018-10-11 23:05:38 +08:00
DynW2B : 0.00s CPU 0.00s WALL ( 64 calls)
bug fix and clean-up
2020-07-10 08:46:18 +08:00
HamW2B : 1.05s CPU 1.07s WALL ( 16768 calls)
ephW2Bp : 1.51s CPU 1.80s WALL ( 64 calls)
ephW2B : 0.95s CPU 0.97s WALL ( 8096 calls)
Update epw test-farm (see previous commit).
2018-10-11 23:05:38 +08:00
New feature in EPW: Indirect absorption Also adding a test on that in the test-suite.
2018-04-09 20:25:35 +08:00
Total program execution
bug fix and clean-up
2020-07-10 08:46:18 +08:00
EPW : 57.73s CPU 58.26s WALL
New feature in EPW: Indirect absorption Also adding a test on that in the test-suite.
2018-04-09 20:25:35 +08:00
Please consider citing:
S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016)