``:oss/ `.+s+. .+ys--yh+ `./ss+. -sh//yy+` +yy +yy -+h+-oyy -yh- .oyy/.-sh. .syo-.:sy- /yh `.-.` `yh+ -oyyyo. `/syys: oys `.` `/+ssys+-` `sh+ ` oys` .:osyo` -yh- ./syyooyo` .sys+/oyo--yh/ `yy+ .-:-. `-/+/:` -sh- /yh. oys ``..---hho---------` .---------..` `.-----.` -hd+---. `./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:` +sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy` -yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs -yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo` .sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh: `sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+ `-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.` +os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:` syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo /yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh -yh- ```````````````` ````````` `` `` oys -+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd: shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh` S. Ponce, E. R. Margine, C. Verdi, and F. Giustino, Comput. Phys. Commun. 209, 116 (2016) Program EPW v.5.2.0 starts on 9Jul2020 at 18:50:14 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 4 processors MPI processes distributed on 1 nodes K-points division: npool = 4 Fft bands division: nmany = 1 WARNING: The specified dis_win_min is ignored. You should instead use bands_skipped = 'exclude_bands = ...' to control the lower bound of band manifold. ------------------------------------------------------------------------ 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 pb.ukk from disk ------------------------------------------------------------------- Do not need to read .epb files; read .fmt files Band disentanglement is used: nbndsub = 4 Use zone-centred Wigner-Seitz cells Number of WS vectors for electrons 43 Number of WS vectors for phonons 43 Number of WS vectors for electron-phonon 43 Maximum number of cores for efficient parallelization 129 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 0.0000313 Norm of the difference between old and new effective charges: 0.0000000 Norm of the difference between old and new force-constants: 0.0010986 Imposed crystal ASR Finished reading ifcs Finished reading Wann rep data from file =================================================================== Memory usage: VmHWM = 52Mb VmPeak = 385Mb =================================================================== Using uniform q-mesh: 6 6 6 Size of q point mesh for interpolation: 216 Using uniform MP k-mesh: 6 6 6 Size of k point mesh for interpolation: 32 Max number of k points per pool: 8 Fermi energy coarse grid = 9.797923 eV Skipping the first 5 bands: The Fermi level will be determined with 4.00000 electrons Fermi energy is calculated from the fine k-mesh: Ef = 11.808155 eV Warning: check if difference with Fermi level fine grid makes sense =================================================================== ibndmin = 2 ebndmin = 0.819 ibndmax = 4 ebndmax = 0.941 Number of ep-matrix elements per pool : 108 ~= 0.84 Kb (@ 8 bytes/ DP) A selecq.fmt file was found but re-created because selecqread == .FALSE. Number selected, total 50 54 Number selected, total 100 104 Number selected, total 150 156 Number selected, total 200 207 We only need to compute 208 q-points =================================================================== Scattering rate for IBTE =================================================================== Restart and restart_step inputs deactivated (restart point at every q-points). No intermediate mobility will be shown. Fermi Surface thickness = 1.000000 eV This is computed with respect to the fine Fermi level 11.808155 eV Only states between 10.808155 eV and 12.808155 eV will be included Save matrix elements larger than threshold: 0.238149672306E-21 Progression iq (fine) = 50/ 208 Adaptative smearing = Min: 22.368374 meV Max: 262.046425 meV Progression iq (fine) = 100/ 208 Adaptative smearing = Min: 21.756629 meV Max: 261.609093 meV Progression iq (fine) = 150/ 208 Adaptative smearing = Min: 21.740403 meV Max: 261.872869 meV Progression iq (fine) = 200/ 208 Adaptative smearing = Min: 122.043214 meV Max: 369.699184 meV epmatkqread automatically changed to .TRUE. as all scattering have been computed. =================================================================== Memory usage: VmHWM = 57Mb VmPeak = 486Mb =================================================================== Number of elements per core 186 Symmetry mapping finished ============================================================================================= BTE in the self-energy relaxation time approximation (SERTA) ============================================================================================= ============================================================================================= Temp Fermi DOS Population SR Conductivity [K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1 ============================================================================================= 100.000 11.7933 0.78884E-04 -0.45475E-12 0.331387E+07 0.000000E+00 0.525176E-10 0.000000E+00 0.331387E+07 0.000000E+00 0.525176E-10 0.000000E+00 0.331387E+07 300.000 11.7600 0.00000E+00 -0.85265E-13 0.388516E+06 0.917077E-20 -0.656469E-11 0.000000E+00 0.388516E+06 0.000000E+00 -0.656469E-11 0.305692E-20 0.388516E+06 ============================================================================================= Start solving iterative Boltzmann Transport Equation ============================================================================================= Iteration number: 1 ============================================================================================= Temp Fermi DOS Population SR Conductivity [K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1 ============================================================================================= 100.000 11.7933 0.78884E-04 0.00000E+00 0.346747E+07 0.000000E+00 -0.525176E-10 0.000000E+00 0.346747E+07 0.000000E+00 -0.262588E-09 0.000000E+00 0.346747E+07 300.000 11.7600 0.00000E+00 -0.85259E-13 0.413795E+06 0.164112E-11 0.328240E-11 -0.164122E-11 0.413795E+06 -0.656474E-11 -0.196941E-10 -0.328240E-11 0.413795E+06 0.346747E+07 Max error Iteration number: 2 ============================================================================================= Temp Fermi DOS Population SR Conductivity [K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1 ============================================================================================= 100.000 11.7933 0.78884E-04 -0.45475E-12 0.348534E+07 0.000000E+00 0.787763E-10 0.262588E-10 0.348534E+07 -0.262588E-10 0.525176E-10 0.000000E+00 0.348534E+07 300.000 11.7600 0.00000E+00 0.85265E-13 0.416767E+06 0.328235E-11 0.328235E-11 -0.328235E-11 0.416767E+06 0.328235E-11 -0.328235E-11 -0.328235E-11 0.416767E+06 0.178756E+05 Max error Iteration number: 3 ============================================================================================= Temp Fermi DOS Population SR Conductivity [K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1 ============================================================================================= 100.000 11.7933 0.78884E-04 0.00000E+00 0.348591E+07 -0.262588E-10 0.787763E-10 -0.262588E-10 0.348591E+07 0.262588E-10 0.787763E-10 0.262588E-10 0.348591E+07 300.000 11.7600 0.00000E+00 -0.56843E-13 0.416983E+06 0.000000E+00 -0.131292E-10 0.000000E+00 0.416983E+06 0.000000E+00 -0.131295E-10 0.000000E+00 0.416983E+06 0.569922E+03 Max error Iteration number: 4 ============================================================================================= Temp Fermi DOS Population SR Conductivity [K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1 ============================================================================================= 100.000 11.7933 0.78884E-04 0.00000E+00 0.348602E+07 -0.787763E-10 -0.157553E-09 -0.525176E-10 0.348602E+07 -0.525176E-10 -0.131294E-09 -0.262588E-10 0.348602E+07 300.000 11.7600 0.00000E+00 0.42633E-13 0.417003E+06 0.000000E+00 -0.656467E-11 0.000000E+00 0.417003E+06 0.000000E+00 -0.656462E-11 0.000000E+00 0.417003E+06 0.103726E+03 Max error Iteration number: 5 ============================================================================================= Temp Fermi DOS Population SR Conductivity [K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1 ============================================================================================= 100.000 11.7933 0.78884E-04 0.45475E-12 0.348602E+07 -0.262588E-10 0.183811E-09 -0.262588E-10 0.348602E+07 0.262588E-10 0.183811E-09 0.262588E-10 0.348602E+07 300.000 11.7600 0.00000E+00 0.42633E-13 0.417005E+06 -0.984709E-11 0.100169E-15 -0.656474E-11 0.417005E+06 -0.656474E-11 0.984684E-11 -0.328240E-11 0.417005E+06 0.256639E+01 Max error Iteration number: 6 ============================================================================================= Temp Fermi DOS Population SR Conductivity [K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1 ============================================================================================= 100.000 11.7933 0.78884E-04 0.00000E+00 0.348602E+07 -0.262588E-10 -0.157553E-09 0.000000E+00 0.348602E+07 0.000000E+00 0.262588E-10 0.262588E-10 0.348602E+07 300.000 11.7600 0.00000E+00 -0.42633E-13 0.417005E+06 -0.328235E-11 0.262589E-10 0.000000E+00 0.417005E+06 0.000000E+00 0.328212E-11 0.328235E-11 0.417005E+06 0.653818E+00 Max error Iteration number: 7 ============================================================================================= Temp Fermi DOS Population SR Conductivity [K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1 ============================================================================================= 100.000 11.7933 0.78884E-04 0.45475E-12 0.348602E+07 0.000000E+00 0.000000E+00 0.000000E+00 0.348602E+07 0.000000E+00 0.000000E+00 0.000000E+00 0.348602E+07 300.000 11.7600 0.00000E+00 0.12790E-12 0.417006E+06 0.000000E+00 -0.656464E-11 -0.500846E-16 0.417006E+06 -0.500846E-16 -0.656479E-11 0.000000E+00 0.417006E+06 0.496385E-01 Max error Iteration number: 8 ============================================================================================= Temp Fermi DOS Population SR Conductivity [K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1 ============================================================================================= 100.000 11.7933 0.78884E-04 0.00000E+00 0.348602E+07 0.262588E-10 0.131294E-09 -0.262588E-10 0.348602E+07 0.262588E-10 0.787763E-10 -0.262588E-10 0.348602E+07 300.000 11.7600 0.00000E+00 -0.42633E-13 0.417006E+06 0.000000E+00 0.196942E-10 0.000000E+00 0.417006E+06 0.000000E+00 0.196939E-10 0.000000E+00 0.417006E+06 0.507039E-02 Max error Iteration number: 9 ============================================================================================= Temp Fermi DOS Population SR Conductivity [K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1 ============================================================================================= 100.000 11.7933 0.78884E-04 0.00000E+00 0.348602E+07 0.787763E-10 -0.262588E-10 -0.787763E-10 0.348602E+07 -0.262588E-10 0.262588E-10 0.262588E-10 0.348602E+07 300.000 11.7600 0.00000E+00 -0.71054E-13 0.417006E+06 0.000000E+00 -0.229765E-10 -0.328235E-11 0.417006E+06 0.328235E-11 -0.131294E-10 0.000000E+00 0.417006E+06 0.136644E-02 Max error Iteration number: 10 ============================================================================================= Temp Fermi DOS Population SR Conductivity [K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1 ============================================================================================= 100.000 11.7933 0.78884E-04 0.45475E-12 0.348602E+07 0.262588E-10 -0.787763E-10 0.262588E-10 0.348602E+07 -0.262588E-10 -0.787763E-10 -0.262588E-10 0.348602E+07 300.000 11.7600 0.00000E+00 0.85265E-13 0.417006E+06 -0.984704E-11 0.328215E-11 0.984704E-11 0.417006E+06 0.328235E-11 -0.164115E-10 -0.328235E-11 0.417006E+06 0.215707E-03 Max error Iteration number: 11 ============================================================================================= Temp Fermi DOS Population SR Conductivity [K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1 ============================================================================================= 100.000 11.7933 0.78884E-04 0.00000E+00 0.348602E+07 -0.262588E-10 0.787763E-10 -0.262588E-10 0.348602E+07 0.262588E-10 0.787763E-10 0.262588E-10 0.348602E+07 300.000 11.7600 0.00000E+00 0.00000E+00 0.417006E+06 0.000000E+00 0.229764E-10 0.328235E-11 0.417006E+06 -0.328235E-11 0.131295E-10 0.000000E+00 0.417006E+06 0.431215E-04 Max error Iteration number: 12 ============================================================================================= Temp Fermi DOS Population SR Conductivity [K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1 ============================================================================================= 100.000 11.7933 0.78884E-04 0.22737E-12 0.348602E+07 0.000000E+00 0.131294E-09 -0.262588E-10 0.348602E+07 0.262588E-10 0.157553E-09 0.000000E+00 0.348602E+07 300.000 11.7600 0.00000E+00 -0.56843E-13 0.417006E+06 0.500846E-16 -0.328225E-11 0.328235E-11 0.417006E+06 -0.328235E-11 -0.656474E-11 0.500846E-16 0.417006E+06 0.757835E-05 Max error Iteration number: 13 ============================================================================================= Temp Fermi DOS Population SR Conductivity [K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1 ============================================================================================= 100.000 11.7933 0.78884E-04 0.45475E-12 0.348602E+07 0.262588E-10 0.105035E-09 0.000000E+00 0.348602E+07 0.000000E+00 0.288847E-09 -0.262588E-10 0.348602E+07 300.000 11.7600 0.00000E+00 -0.28422E-13 0.417006E+06 0.000000E+00 -0.656477E-11 0.000000E+00 0.417006E+06 0.000000E+00 -0.656462E-11 0.000000E+00 0.417006E+06 0.141357E-05 Max error Iteration number: 14 ============================================================================================= Temp Fermi DOS Population SR Conductivity [K] [eV] [states/Ry] [carriers per cell] [Ohm.cm]^-1 ============================================================================================= 100.000 11.7933 0.78884E-04 0.00000E+00 0.348602E+07 0.262588E-10 -0.157553E-09 0.000000E+00 0.348602E+07 0.000000E+00 -0.131294E-09 -0.262588E-10 0.348602E+07 300.000 11.7600 0.00000E+00 0.56843E-13 0.417006E+06 0.328235E-11 -0.131294E-10 -0.656469E-11 0.417006E+06 -0.656469E-11 0.984674E-11 -0.328235E-11 0.417006E+06 0.255532E-06 Max error Unfolding on the coarse grid elphon_wrap : 0.00s CPU 0.00s WALL ( 1 calls) INITIALIZATION: Electron-Phonon interpolation ephwann : 0.16s CPU 1.30s WALL ( 1 calls) ep-interp : 0.10s CPU 1.19s WALL ( 208 calls) DynW2B : 0.00s CPU 0.00s WALL ( 208 calls) HamW2B : 0.01s CPU 0.02s WALL ( 1676 calls) ephW2Bp : 0.02s CPU 0.07s WALL ( 208 calls) ephW2B : 0.00s CPU 0.00s WALL ( 234 calls) print_ibte : 0.05s CPU 1.04s WALL ( 208 calls) vmewan2bloch : 0.00s CPU 0.00s WALL ( 208 calls) vmewan2bloch : 0.00s CPU 0.00s WALL ( 208 calls) kpoint_paral : 0.00s CPU 0.00s WALL ( 1 calls) Total program execution EPW : 0.17s CPU 1.31s WALL Please consider citing: S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016) In addition, since you have used the following functionalities, please cite: scattering :: S. Ponce, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018) iterative_bte :: S. Ponce, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018) iterative_bte :: F. Macheda and N. Bonini, Phys. Rev. B 98, 201201 (2018) adapt_smearing :: F. Macheda and N. Bonini, Phys. Rev. B 98, 201201 (2018)