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Lee, H., Poncé, S., Bushick, K., Hajinazar, S., Lafuente-Bartolome, J.,Leveillee, J.,
Lian, C., Lihm, J., Macheda, F., Mori, H., Paudyal, H., Sio, W., Tiwari, S.,
Zacharias, M., Zhang, X., Bonini, N., Kioupakis, E., Margine, E.R., and Giustino F.,
npj Comput Mater 9, 156 (2023)
Program EPW v.5.8 starts on 9Jan2024 at 13:49:19
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);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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 4 processors
MPI processes distributed on 1 nodes
K-points division: npool = 4
34164 MiB available memory on the printing compute node when the environment starts
Reading input from epw2.in
Reading supplied temperature list.
------------------------------------------------------------------------
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 -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
-------------------------------------------------------------------
Using si.ukk from disk
-------------------------------------------------------------------
Symmetries of Bravais lattice: 48
Symmetries of crystal: 48
Do not need to read .epb files; read .fmt files
Band disentanglement is used: nbndsub = 8
Construct the Wigner-Seitz cell using Wannier centers and atomic positions
Number of WS vectors for electrons 123
Number of WS vectors for phonons 25
Number of WS vectors for electron-phonon 25
Maximum number of cores for efficient parallelization 50
Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file
Finished reading Wann rep data from file
===================================================================
Memory usage: VmHWM = 53Mb
VmPeak = 3741Mb
===================================================================
Using uniform q-mesh: 4 4 4
Size of q point mesh for interpolation: 64
Using uniform MP k-mesh: 8 8 8
Size of k point mesh for interpolation: 58
Max number of k points per pool: 16
Fermi energy coarse grid = 6.339030 eV
===================================================================
Fermi energy is read from the input file: Ef = 6.500000 eV
===================================================================
ibndmin = 2 ebndmin = 1.088 eV
ibndmax = 8 ebndmax = 11.802 eV
Number of ep-matrix elements per pool : 2352 ~= 18.38 Kb (@ 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 with quasidegenerate perturbation
===================================================================
Fermi Surface thickness = 5.500000 eV
The following temperatures are calculated:
Temperature T = 0.025852 eV
size for cell = 270.169326 per A
nqtotf = 64
nktotf = 29
************************************************************************
ELPA Library not found
Please install EPW with ELPA for faster and denser calculations
Visit: https://elpa.mpcdf.mpg.de for installing ELPA
************************************************************************
****************************************************
***** Automatic generation of QDPT meshgrids *****
Number of QDPT meshgrids to be performed: 9
****************************************************
Size of QD bins 244.93meV
Finished building matrix
Finished sorting, Entering eigenvalue calculation
Number of states in mesh = 0
Performing mesh = 4
Size of H_temp 64 1031 1031
Finished sorting, Entering eigenvalue calculation
Number of states in mesh = 1045
QD array rank = 1045
matrix rank = 449
Size of Eigenvec: 435 449
Building Hamiltonian calculation with r_tot: 1635
tot, totf,totcv,size_tot 449 425 24 435
Allocated Eigenvec_pool
Entered diag_quasi_Hamiltonian
Allocated Eigenvec
OMP diagonalization done
Finished Eigenvec calculation OMP with total interactions: 1635
Doing OMP
Time for QD bin calculation: 0.44424900000000E+00S
Finished distributing Eigenvec:
found degenerte states, tot_calc,tot,tot_calc_DW 465 449 439 435
Normal behavior for mp_mesh_k .EQ. .True.
tot_pool_sum = 449
Performing mesh = 5
Size of H_temp 64 615 615
Finished sorting, Entering eigenvalue calculation
Number of states in mesh = 615
QD array rank = 615
matrix rank = 249
Size of Eigenvec: 249 249
Building Hamiltonian calculation with r_tot: 1239
tot, totf,totcv,size_tot 249 224 25 249
Allocated Eigenvec_pool
Entered diag_quasi_Hamiltonian
Allocated Eigenvec
OMP diagonalization done
Finished Eigenvec calculation OMP with total interactions: 1239
Doing OMP
Time for QD bin calculation: 0.74123000000000E-01S
Finished distributing Eigenvec:
found degenerte states, tot_calc,tot,tot_calc_DW 229 249 229 249
Normal behavior for mp_mesh_k .EQ. .True.
tot_pool_sum = 249
Performing mesh = 6
Size of H_temp 64 234 221
Finished sorting, Entering eigenvalue calculation
Number of states in mesh = 455
QD array rank = 455
matrix rank = 187
Size of Eigenvec: 97 187
Building Hamiltonian calculation with r_tot: 855
tot, totf,totcv,size_tot 187 173 14 97
Allocated Eigenvec_pool
Entered diag_quasi_Hamiltonian
Allocated Eigenvec
OMP diagonalization done
Finished Eigenvec calculation OMP with total interactions: 855
Doing OMP
Time for QD bin calculation: 0.27922000000000E-01S
Finished distributing Eigenvec:
found degenerte states, tot_calc,tot,tot_calc_DW 176 187 176 97
Normal behavior for mp_mesh_k .EQ. .True.
tot_pool_sum = 187
Performing mesh = 7
Size of H_temp 64 500 411
Finished sorting, Entering eigenvalue calculation
Number of states in mesh = 1268
QD array rank = 1268
matrix rank = 376
Size of Eigenvec: 156 376
Building Hamiltonian calculation with r_tot: 1864
tot, totf,totcv,size_tot 376 348 28 156
Allocated Eigenvec_pool
Entered diag_quasi_Hamiltonian
Allocated Eigenvec
OMP diagonalization done
Finished Eigenvec calculation OMP with total interactions: 1864
Doing OMP
Time for QD bin calculation: 0.15131000000000E+00S
Finished distributing Eigenvec:
found degenerte states, tot_calc,tot,tot_calc_DW 367 376 356 156
Normal behavior for mp_mesh_k .EQ. .True.
tot_pool_sum = 376
Performing mesh = 8
Size of H_temp 64 702 174
Finished sorting, Entering eigenvalue calculation
Number of states in mesh = 1503
QD array rank = 1503
matrix rank = 510
Size of Eigenvec: 237 510
Building Hamiltonian calculation with r_tot: 2140
tot, totf,totcv,size_tot 510 448 62 237
Allocated Eigenvec_pool
Entered diag_quasi_Hamiltonian
Allocated Eigenvec
OMP diagonalization done
Finished Eigenvec calculation OMP with total interactions: 2140
Doing OMP
Time for QD bin calculation: 0.30772800000000E+00S
Finished distributing Eigenvec:
found degenerte states, tot_calc,tot,tot_calc_DW 474 510 458 73
Normal behavior for mp_mesh_k .EQ. .True.
tot_pool_sum = 510
Performing mesh = 9
Size of H_temp 64 650 224
Finished sorting, Entering eigenvalue calculation
Number of states in mesh = 1094
QD array rank = 1094
matrix rank = 542
Size of Eigenvec: 352 542
Building Hamiltonian calculation with r_tot: 1966
tot, totf,totcv,size_tot 542 497 45 352
Allocated Eigenvec_pool
Entered diag_quasi_Hamiltonian
Allocated Eigenvec
OMP diagonalization done
Finished Eigenvec calculation OMP with total interactions: 1966
Doing OMP
Time for QD bin calculation: 0.47528100000000E+00S
Finished distributing Eigenvec:
found degenerte states, tot_calc,tot,tot_calc_DW 504 542 494 72
Normal behavior for mp_mesh_k .EQ. .True.
tot_pool_sum = 542
Optical-absorption versus energy
Photon energy (eV), Imaginary dielectric function along x,y,z
0.050000 0.20892562116334E-15 0.46005185397980E-15 0.51000297307791E-15
0.100000 0.16941844586971E-13 0.37252828364097E-13 0.41291794895177E-13
0.150000 0.14920530955043E-11 0.32719556308953E-11 0.36258325005447E-11
0.200000 0.10196447396383E-09 0.22246594276799E-09 0.24642522998983E-09
0.250000 0.48877455796534E-08 0.10564722753104E-07 0.11694254069819E-07
0.300000 0.15804897128381E-06 0.33595421949305E-06 0.37142492790217E-06
0.350000 0.34018622346390E-05 0.70274895877133E-05 0.77538914161691E-05
0.400000 0.48761829474527E-04 0.96227358240073E-04 0.10583431991504E-03
0.450000 0.46877174880327E-03 0.86515504947863E-03 0.94697519455385E-03
0.500000 0.30416424864630E-02 0.51435105133379E-02 0.55931300349623E-02
0.550000 0.13302611964157E-01 0.20352027498752E-01 0.21954799817625E-01
0.600000 0.38769405584264E-01 0.53655195802264E-01 0.57388201549927E-01
0.650000 0.73952066141140E-01 0.93616893716293E-01 0.99335390502853E-01
0.700000 0.90603507890542E-01 0.10670322571381E+00 0.11248318043170E+00
0.750000 0.70183997807646E-01 0.78233293042376E-01 0.82080293954157E-01
0.800000 0.34041693512343E-01 0.36399657370642E-01 0.38103842842863E-01
0.850000 0.11047974372265E-01 0.10998079471014E-01 0.11842554078759E-01
0.900000 0.84623718834322E-02 0.55565754921090E-02 0.81851611962509E-02
0.950000 0.33287345969074E-01 0.21837741123818E-01 0.32498820834095E-01
1.000000 0.11149007360460E+00 0.84200095277341E-01 0.11247345976487E+00
1.050000 0.26029247041377E+00 0.21680996496453E+00 0.26814580285802E+00
1.100000 0.43761909812040E+00 0.37563688706134E+00 0.45141535924372E+00
1.150000 0.55007890874028E+00 0.44787135014763E+00 0.55699051678635E+00
1.200000 0.53786570202596E+00 0.37659916643096E+00 0.52980687040647E+00
1.250000 0.44330764721069E+00 0.23355953625378E+00 0.42849856682542E+00
1.300000 0.35789145088318E+00 0.13479494750333E+00 0.34635039954569E+00
1.350000 0.32809311716046E+00 0.14427464817455E+00 0.32033239145976E+00
1.400000 0.38243398783413E+00 0.26952882592275E+00 0.37532305039415E+00
1.450000 0.51699092858394E+00 0.44919709219045E+00 0.51257439541164E+00
1.500000 0.62353029415389E+00 0.54980057365702E+00 0.62430995347792E+00
1.550000 0.63106429561992E+00 0.50364473396317E+00 0.62611863746307E+00
1.600000 0.61705350500430E+00 0.38768470785869E+00 0.59552723044931E+00
1.650000 0.61338976463308E+00 0.28700799349928E+00 0.59299606870804E+00
1.700000 0.54315084003402E+00 0.22851768470337E+00 0.54631588261843E+00
1.750000 0.47408636641165E+00 0.28598067956879E+00 0.49442450530423E+00
1.800000 0.61525535037044E+00 0.56384221137966E+00 0.64724883147723E+00
1.850000 0.97913812979436E+00 0.99960009129707E+00 0.10418346094506E+01
1.900000 0.13386581947212E+01 0.13404584068816E+01 0.14414099582871E+01
1.950000 0.15536634396013E+01 0.14283044765961E+01 0.16644371008117E+01
2.000000 0.16700101947847E+01 0.13175707980135E+01 0.17344979893849E+01
2.050000 0.16970718309271E+01 0.10829024135240E+01 0.16900349644113E+01
2.100000 0.15705223207501E+01 0.80343784197001E+00 0.15231293850778E+01
2.150000 0.14273801361139E+01 0.73347727644959E+00 0.13850009945317E+01
2.200000 0.17060616524875E+01 0.12190359925438E+01 0.16805054336202E+01
2.250000 0.26773685398776E+01 0.22707348783567E+01 0.26640722417834E+01
2.300000 0.42878423444046E+01 0.35517289373467E+01 0.42857488258294E+01
2.350000 0.70983625395098E+01 0.54786115619018E+01 0.70807042626548E+01
2.400000 0.11947629389527E+02 0.91783078936547E+01 0.11843006327284E+02
2.450000 0.17232917695578E+02 0.13613187198907E+02 0.16933488170704E+02
2.500000 0.20117693895064E+02 0.16106871157220E+02 0.19433123169189E+02
2.550000 0.22591313399379E+02 0.17951257532375E+02 0.21144655038395E+02
2.600000 0.31761990024284E+02 0.24820129321920E+02 0.29228971723828E+02
2.650000 0.52778483860340E+02 0.41378358316249E+02 0.50058208064079E+02
2.700000 0.78583141284759E+02 0.63518769479501E+02 0.78448043531490E+02
2.750000 0.88941881070281E+02 0.74564664698282E+02 0.92962980831574E+02
2.800000 0.74410083181231E+02 0.63141529200016E+02 0.79901604801088E+02
2.850000 0.50425144921379E+02 0.39803255264481E+02 0.53995367924741E+02
2.900000 0.35052930001219E+02 0.20966244171783E+02 0.36496739629111E+02
2.950000 0.29940226786763E+02 0.11294654573735E+02 0.30679427056810E+02
3.000000 0.26997586057263E+02 0.80136789831714E+01 0.28165893577060E+02
3.050000 0.22495488577120E+02 0.85776876882364E+01 0.24904956755328E+02
3.100000 0.19473193059568E+02 0.11423694807795E+02 0.23353980421463E+02
3.150000 0.22006388886797E+02 0.14987287911679E+02 0.26712463094677E+02
3.200000 0.32390161245917E+02 0.17693448350818E+02 0.37016650434563E+02
3.250000 0.49352464296000E+02 0.18704402245227E+02 0.52694885920786E+02
3.300000 0.67535123591446E+02 0.18652416855873E+02 0.67444222412298E+02
3.350000 0.85065760881693E+02 0.18919111710306E+02 0.80166015663999E+02
3.400000 0.10753452341583E+03 0.20520069433760E+02 0.99419807868532E+02
3.450000 0.13124638293307E+03 0.22256149804348E+02 0.12360971751018E+03
3.500000 0.14023535088676E+03 0.20583696285945E+02 0.13589958848904E+03
3.550000 0.13594702978988E+03 0.15303835974048E+02 0.13515280068796E+03
3.600000 0.14031872101651E+03 0.11168035158531E+02 0.14176990776427E+03
3.650000 0.15812621016266E+03 0.11265852539677E+02 0.16035212826009E+03
3.700000 0.16619220551542E+03 0.13638586337868E+02 0.16817068476729E+03
3.750000 0.14505773578797E+03 0.14182881131037E+02 0.14651890491640E+03
3.800000 0.10442610016463E+03 0.11172881203562E+02 0.10549435420857E+03
3.850000 0.68882545303018E+02 0.66437379403219E+01 0.69574245007745E+02
3.900000 0.47018963032313E+02 0.31639725161202E+01 0.47311227284178E+02
3.950000 0.31476912607007E+02 0.12953923515143E+01 0.31508796262455E+02
4.000000 0.17545950243760E+02 0.45477243853251E+00 0.17505669486381E+02
directionally averaged imaginary dielectric constant for temperature X are reported in the files epsilon2_indabs_X_finalmesh.dat
Stopping EPW because stop_qdabs encountered on mesh 9
Unfolding on the coarse grid
elphon_wrap : 0.01s CPU 0.01s WALL ( 1 calls)
INITIALIZATION:
Electron-Phonon interpolation
ephwann : 12.98s CPU 13.69s WALL ( 1 calls)
ep-interp : 11.01s CPU 11.72s WALL ( 896 calls)
DynW2B : 0.02s CPU 0.03s WALL ( 897 calls)
HamW2B : 0.72s CPU 0.73s WALL ( 14360 calls)
ephW2Bp : 4.04s CPU 4.62s WALL ( 896 calls)
ephW2B : 0.78s CPU 0.79s WALL ( 7168 calls)
vmewan2bloch : 1.88s CPU 1.92s WALL ( 14336 calls)
vmewan2bloch : 1.88s CPU 1.92s WALL ( 14336 calls)
Total program execution
EPW : 12.99s CPU 13.70s 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 [loptabs] input, please consider also citing
S. Tiwari et al, unpublished (2023)
S. Tiwari and F. Giustino, unpublished (2023)
For your convenience, this information is also reported in the
functionality-dependent EPW.bib file.
===============================================================================
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