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Ponce, E. R. Margine, C. Verdi, and F. Giustino, Comput. Phys. Commun. 209, 116 (2016) Program EPW v.5.3.0 starts on 1Sep2020 at 9:12:14 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 Reading input from epw4.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 =================================================================== Solve anisotropic Eliashberg equations =================================================================== Finish reading freq file Fermi level (eV) = 7.6644747151E+00 DOS(states/spin/eV/Unit Cell) = 9.1308569318E-01 Electron smearing (eV) = 1.0000000000E-01 Fermi window (eV) = 2.0000000000E+01 Nr irreducible k-points within the Fermi shell = 28 out of 28 5 bands within the Fermi window Finish reading egnv file Max nr of q-points = 216 Finish reading ikmap files Start reading .ephmat files Finish reading .ephmat files Electron-phonon coupling strength = 0.8715331 Estimated Allen-Dynes Tc = 26.410306 K for muc = 0.16000 Estimated w_log in Allen-Dynes Tc = 61.468732 meV Estimated BCS superconducting gap = 4.005521 meV WARNING WARNING WARNING The code may crash since tempsmax = 30.000 K is larger than Allen-Dynes Tc = 26.410 K temp( 1) = 17.00000 K Solve anisotropic Eliashberg equations on imaginary-axis Total number of frequency points nsiw( 1) = 54 Cutoff frequency wscut = 0.5016 Size of allocated memory per pool: ~= 0.0334 Gb iter ethr znormi deltai [meV] 1 2.319660E+00 1.842141E+00 5.045233E+00 2 1.046268E-01 1.838152E+00 5.713802E+00 3 1.138977E-01 1.832610E+00 6.525115E+00 4 8.885151E-02 1.828215E+00 7.134616E+00 5 1.922819E-01 1.815692E+00 8.594152E+00 6 1.168992E-01 1.822927E+00 7.817942E+00 7 1.390462E-02 1.822164E+00 7.905552E+00 8 1.784621E-03 1.822072E+00 7.920158E+00 Convergence was reached in nsiter = 8 iaxis_imag : 18.16s CPU 18.19s WALL ( 1 calls) Pade approximant of anisotropic Eliashberg equations from imaginary-axis to real-axis Cutoff frequency wscut = 0.5000 pade Re[znorm] Re[delta] [meV] 48 1.673367E+00 7.328132E+00 Convergence was reached for N = 48 Pade approximants raxis_pade : 0.08s CPU 0.10s WALL ( 1 calls) itemp = 1 total cpu time : 18.30 secs temp( 2) = 20.00000 K Solve anisotropic Eliashberg equations on imaginary-axis Total number of frequency points nsiw( 2) = 46 Cutoff frequency wscut = 0.5035 Size of allocated memory per pool: ~= 0.0372 Gb iter ethr znormi deltai [meV] 1 2.634223E+00 1.821334E+00 8.178218E+00 2 9.068172E-02 1.820045E+00 8.239481E+00 3 6.899058E-02 1.819340E+00 8.220390E+00 4 1.987348E-02 1.819781E+00 8.145507E+00 5 1.160557E-02 1.820480E+00 8.062323E+00 6 3.518963E-03 1.820678E+00 8.039078E+00 Convergence was reached in nsiter = 6 iaxis_imag : 28.33s CPU 28.41s WALL ( 2 calls) Pade approximant of anisotropic Eliashberg equations from imaginary-axis to real-axis Cutoff frequency wscut = 0.5000 pade Re[znorm] Re[delta] [meV] 42 1.677383E+00 7.446050E+00 Convergence was reached for N = 42 Pade approximants raxis_pade : 0.16s CPU 0.20s WALL ( 2 calls) itemp = 2 total cpu time : 28.61 secs temp( 3) = 30.00000 K Solve anisotropic Eliashberg equations on imaginary-axis Total number of frequency points nsiw( 3) = 31 Cutoff frequency wscut = 0.5117 Size of allocated memory per pool: ~= 0.0371 Gb iter ethr znormi deltai [meV] 1 2.691697E+00 1.821347E+00 8.042915E+00 2 9.841104E-02 1.820639E+00 8.036362E+00 3 8.046288E-02 1.820576E+00 7.940634E+00 4 2.992491E-02 1.821545E+00 7.800905E+00 5 2.602927E-02 1.823077E+00 7.617696E+00 6 6.406719E-03 1.823441E+00 7.574611E+00 Convergence was reached in nsiter = 6 iaxis_imag : 33.32s CPU 33.43s WALL ( 3 calls) Pade approximant of anisotropic Eliashberg equations from imaginary-axis to real-axis Cutoff frequency wscut = 0.5000 pade Re[znorm] Re[delta] [meV] 28 1.684948E+00 7.036544E+00 Convergence was reached for N = 28 Pade approximants raxis_pade : 0.23s CPU 0.28s WALL ( 3 calls) itemp = 3 total cpu time : 33.71 secs Unfolding on the coarse grid INITIALIZATION: Electron-Phonon interpolation ELIASHBERG : 80.58s CPU 80.77s WALL ( 1 calls) Total program execution EPW : 1m20.58s CPU 1m20.77s WALL =============================================================================== The functionality-dependent EPW.bib file was created with suggested citations. Please consider citing the papers listed in EPW.bib. ===============================================================================