\ / | ``: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` Program EPW v.4.0.0 starts on 12Apr2016 at 18:29:55 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); 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 K-points division: npool = 4 Reading data from directory: ./MgB2.save Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 379 379 151 6657 6657 1631 -- bravais-lattice index = 4 lattice parameter (a_0) = 5.8260 a.u. unit-cell volume = 195.5871 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 kinetic-energy cut-off = 40.0000 Ry charge density cut-off = 160.0000 Ry convergence threshold = 0.0E+00 beta = 0.0000 number of iterations used = 0 Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 5.82603 celldm(2)= 0.00000 celldm(3)= 1.14207 celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000 crystal axes: (cart. coord. in units of a_0) a(1) = ( 1.0000 0.0000 0.0000 ) a(2) = ( -0.5000 0.8660 0.0000 ) a(3) = ( 0.0000 0.0000 1.1421 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( 1.0000 0.5774 0.0000 ) b(2) = ( 0.0000 1.1547 0.0000 ) b(3) = ( 0.0000 0.0000 0.8756 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Mg 24.3071 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 B 10.8119 tau( 2) = ( 0.00000 0.57735 0.57103 ) 3 B 10.8119 tau( 3) = ( 0.50000 0.28868 0.57103 ) 25 Sym.Ops. (with q -> -q+G ) G cutoff = 137.5641 ( 6657 G-vectors) FFT grid: ( 24, 24, 27) number of k points= 27 gaussian broad. (Ry)= 0.0200 ngauss = 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 k( 2) = ( 0.0000000 0.0000000 0.2918678), wk = 0.0740741 k( 3) = ( 0.0000000 0.0000000 0.5837357), wk = 0.0740741 k( 4) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0740741 k( 5) = ( 0.0000000 0.3849002 0.2918678), wk = 0.0740741 k( 6) = ( 0.0000000 0.3849002 0.5837357), wk = 0.0740741 k( 7) = ( 0.0000000 0.7698004 0.0000000), wk = 0.0740741 k( 8) = ( 0.0000000 0.7698004 0.2918678), wk = 0.0740741 k( 9) = ( 0.0000000 0.7698004 0.5837357), wk = 0.0740741 k( 10) = ( 0.3333333 0.1924501 0.0000000), wk = 0.0740741 k( 11) = ( 0.3333333 0.1924501 0.2918678), wk = 0.0740741 k( 12) = ( 0.3333333 0.1924501 0.5837357), wk = 0.0740741 k( 13) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0740741 k( 14) = ( 0.3333333 0.5773503 0.2918678), wk = 0.0740741 k( 15) = ( 0.3333333 0.5773503 0.5837357), wk = 0.0740741 k( 16) = ( 0.3333333 0.9622504 0.0000000), wk = 0.0740741 k( 17) = ( 0.3333333 0.9622504 0.2918678), wk = 0.0740741 k( 18) = ( 0.3333333 0.9622504 0.5837357), wk = 0.0740741 k( 19) = ( 0.6666667 0.3849002 0.0000000), wk = 0.0740741 k( 20) = ( 0.6666667 0.3849002 0.2918678), wk = 0.0740741 k( 21) = ( 0.6666667 0.3849002 0.5837357), wk = 0.0740741 k( 22) = ( 0.6666667 0.7698004 0.0000000), wk = 0.0740741 k( 23) = ( 0.6666667 0.7698004 0.2918678), wk = 0.0740741 k( 24) = ( 0.6666667 0.7698004 0.5837357), wk = 0.0740741 k( 25) = ( 0.6666667 1.1547005 0.0000000), wk = 0.0740741 k( 26) = ( 0.6666667 1.1547005 0.2918678), wk = 0.0740741 k( 27) = ( 0.6666667 1.1547005 0.5837357), wk = 0.0740741 PseudoPot. # 1 for Mg read from file: ../../pp/Mg.pz-n-vbc.UPF MD5 check sum: 51ac066f8f4bf7da60c51ce0af5caf3d Pseudo is Norm-conserving + core correction, Zval = 2.0 Generated by new atomic code, or converted to UPF format Using radial grid of 171 points, 2 beta functions with: l(1) = 0 l(2) = 1 PseudoPot. # 2 for B read from file: ../../pp/B.pz-vbc.UPF MD5 check sum: b59596b5d63edeea6a2b3a0beace49c5 Pseudo is Norm-conserving, Zval = 3.0 Generated by new atomic code, or converted to UPF format Using radial grid of 157 points, 1 beta functions with: l(1) = 0 EPW : 0.56s CPU 0.60s WALL EPW : 0.61s CPU 0.65s WALL No wavefunction gauge setting applied ------------------------------------------------------------------- Wannierization on 3 x 3 x 3 electronic grid ------------------------------------------------------------------- Spin CASE ( default = unpolarized ) Initializing Wannier90 Initial Wannier projections ( 0.33333 0.66667 0.50000) : l = 1 mr = 1 ( 0.66667 0.33333 0.50000) : l = 1 mr = 1 ( 0.50000 1.00000 0.50000) : l = 0 mr = 1 ( 0.00000 0.50000 0.50000) : l = 0 mr = 1 ( 0.50000 0.50000 0.50000) : l = 0 mr = 1 - Number of bands is ( 8) - Number of wannier functions is ( 5) - All guiding functions are given - All neighbours are found AMN k points = 27 in 4 pools 1 of 7 on ionode 2 of 7 on ionode 3 of 7 on ionode 4 of 7 on ionode 5 of 7 on ionode 6 of 7 on ionode 7 of 7 on ionode AMN calculated MMN k points = 27 in 4 pools 1 of 7 on ionode 2 of 7 on ionode 3 of 7 on ionode 4 of 7 on ionode 5 of 7 on ionode 6 of 7 on ionode 7 of 7 on ionode MMN calculated Running Wannier90 Wannier Function centers (cartesian, alat) and spreads (ang): ( 0.00000 0.57735 0.38316) : 1.77659 ( 0.50000 0.28868 0.38315) : 1.77660 ( 0.00000 0.86603 0.66488) : 1.07401 ( -0.25000 0.43301 0.66488) : 1.07401 ( 0.25000 0.43301 0.66488) : 1.07401 ------------------------------------------------------------------- WANNIER : 2.40s CPU 2.47s WALL ( 1 calls) ------------------------------------------------------------------- Dipole matrix elements calculated Calculating kmap and kgmap Progress kmap: ########################### Progress kgmap: ######################################## kmaps : 5.07s CPU 5.22s WALL ( 1 calls) Symmetries of bravais lattice: 24 Symmetries of crystal: 24 =================================================================== irreducible q point # 1 =================================================================== Symmetries of small group of q: 24 in addition sym. q -> -q+G: Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 0.000000000 Imposing acoustic sum rule on the dynamical matrix q( 1 ) = ( 0.0000000 0.0000000 0.0000000 ) =================================================================== irreducible q point # 2 =================================================================== Symmetries of small group of q: 12 Number of q in the star = 2 List of q in the star: 1 0.000000000 0.000000000 0.291867841 2 0.000000000 0.000000000 -0.291867841 q( 2 ) = ( 0.0000000 0.0000000 0.2918678 ) q( 3 ) = ( 0.0000000 0.0000000 -0.2918678 ) =================================================================== irreducible q point # 3 =================================================================== Symmetries of small group of q: 4 Number of q in the star = 6 List of q in the star: 1 0.000000000 0.384900179 0.000000000 2 0.333333333 0.192450090 0.000000000 3 -0.333333333 0.192450090 0.000000000 4 0.000000000 -0.384900179 0.000000000 5 -0.333333333 -0.192450090 0.000000000 6 0.333333333 -0.192450090 0.000000000 q( 4 ) = ( 0.0000000 0.3849002 0.0000000 ) q( 5 ) = ( 0.3333333 0.1924501 0.0000000 ) q( 6 ) = ( -0.3333333 0.1924501 0.0000000 ) q( 7 ) = ( 0.0000000 -0.3849002 0.0000000 ) q( 8 ) = ( -0.3333333 -0.1924501 0.0000000 ) q( 9 ) = ( 0.3333333 -0.1924501 0.0000000 ) =================================================================== irreducible q point # 4 =================================================================== Symmetries of small group of q: 2 Number of q in the star = 12 List of q in the star: 1 0.000000000 0.384900179 0.291867841 2 0.000000000 0.384900179 -0.291867841 3 0.333333333 0.192450090 0.291867841 4 -0.333333333 0.192450090 0.291867841 5 0.000000000 -0.384900179 0.291867841 6 -0.333333333 -0.192450090 0.291867841 7 0.333333333 -0.192450090 0.291867841 8 0.000000000 -0.384900179 -0.291867841 9 0.333333333 -0.192450090 -0.291867841 10 -0.333333333 -0.192450090 -0.291867841 11 0.333333333 0.192450090 -0.291867841 12 -0.333333333 0.192450090 -0.291867841 q( 10 ) = ( 0.0000000 0.3849002 0.2918678 ) q( 11 ) = ( 0.0000000 0.3849002 -0.2918678 ) q( 12 ) = ( 0.3333333 0.1924501 0.2918678 ) q( 13 ) = ( -0.3333333 0.1924501 0.2918678 ) q( 14 ) = ( 0.0000000 -0.3849002 0.2918678 ) q( 15 ) = ( -0.3333333 -0.1924501 0.2918678 ) q( 16 ) = ( 0.3333333 -0.1924501 0.2918678 ) q( 17 ) = ( 0.0000000 -0.3849002 -0.2918678 ) q( 18 ) = ( 0.3333333 -0.1924501 -0.2918678 ) q( 19 ) = ( -0.3333333 -0.1924501 -0.2918678 ) q( 20 ) = ( 0.3333333 0.1924501 -0.2918678 ) q( 21 ) = ( -0.3333333 0.1924501 -0.2918678 ) =================================================================== irreducible q point # 5 =================================================================== Symmetries of small group of q: 12 Number of q in the star = 2 List of q in the star: 1 0.333333333 0.577350269 0.000000000 2 -0.333333333 -0.577350269 0.000000000 q( 22 ) = ( 0.3333333 0.5773503 0.0000000 ) q( 23 ) = ( -0.3333333 -0.5773503 0.0000000 ) =================================================================== irreducible q point # 6 =================================================================== Symmetries of small group of q: 6 Number of q in the star = 4 List of q in the star: 1 0.333333333 0.577350269 0.291867841 2 0.333333333 -0.577350269 -0.291867841 3 -0.333333333 -0.577350269 -0.291867841 4 -0.333333333 0.577350269 0.291867841 q( 24 ) = ( 0.3333333 0.5773503 0.2918678 ) q( 25 ) = ( 0.3333333 -0.5773503 -0.2918678 ) q( 26 ) = ( -0.3333333 -0.5773503 -0.2918678 ) q( 27 ) = ( -0.3333333 0.5773503 0.2918678 ) Writing epmatq on .epb files band disentanglement is used: nbndsub = 5 Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file Finished reading Wann rep data from file 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: 56 Max number of k points per pool: 14 Fermi energy coarse grid = 8.175382 eV Fermi energy is calculated from the fine k-mesh: Ef = 7.664485 eV Warning: check if difference with Fermi level fine grid makes sense =================================================================== ibndmin = 3 ebndmin = 0.537 ibndmax = 5 ebndmax = 0.588 Number of ep-matrix elements per pool : 567 ~= 4.43 Kb (@ 8 bytes/ DP) Nr. of irreducible k-points on the uniform grid: 28 Finished writing .ikmap file Finished mapping k+sign*q onto the fine irreducibe k-mesh Nr irreducible k-points within the Fermi shell = 9 out of 28 Fermi level (eV) = 0.766448460551806D+01 DOS(states/spin/eV/Unit Cell) = 0.913246606519113D+00 Electron smearing (eV) = 0.100000000000000D+00 Fermi window (eV) = 0.400000000000000D+00 Finished writing .ephmat files =================================================================== Solve anisotropic Eliashberg equations =================================================================== Finish reading .freq file Fermi level (eV) = 7.6644846055E+00 DOS(states/spin/eV/Unit Cell) = 9.1324660652E-01 Electron smearing (eV) = 1.0000000000E-01 Fermi window (eV) = 4.0000000000E-01 Nr irreducible k-points within the Fermi shell = 9 out of 28 2 bands within the Fermi window Finish reading .egnv file Max nr of q-points = 78 Finish reading .ikmap files Start reading .ephmat files Finish reading .ephmat files lambda_max = 5.1633608 lambda_k_max = 1.5100908 Electron-phonon coupling strength = 0.9393112 Estimated Allen-Dynes Tc = 31.8313781 K for muc = 0.16000 Estimated BCS superconducting gap = 0.0048277 eV temp( 1) = 25.0000 K Solve anisotropic Eliashberg equations on imaginary-axis Total number of frequency points nsiw ( 1 ) = 37 Cutoff frequency wscut = 0.5076 Size of allocated memory per pool : ~= 0.0007 Gb iter = 1 relerr = 0.229321193D+01 abserr = 0.438674049D-02 Znormi(1) = 0.190458231D+01 Deltai(1) = 0.592650881D-02 iter = 2 relerr = 0.104241752D+00 abserr = 0.208690167D-03 Znormi(1) = 0.189962077D+01 Deltai(1) = 0.663564690D-02 iter = 3 relerr = 0.108451051D+00 abserr = 0.238188456D-03 Znormi(1) = 0.189277599D+01 Deltai(1) = 0.751330579D-02 iter = 4 relerr = 0.530025065D-01 abserr = 0.122901697D-03 Znormi(1) = 0.188951748D+01 Deltai(1) = 0.792508238D-02 iter = 5 relerr = 0.110998946D+00 abserr = 0.289519655D-03 Znormi(1) = 0.188172277D+01 Deltai(1) = 0.884562219D-02 iter = 6 relerr = 0.444564188D-01 abserr = 0.121350948D-03 Znormi(1) = 0.187843193D+01 Deltai(1) = 0.920483850D-02 iter = 7 relerr = 0.396081611D-02 abserr = 0.107715400D-04 Znormi(1) = 0.187893450D+01 Deltai(1) = 0.916572525D-02 Convergence was reached in nsiter = 7 iaxis_imag : 0.13s CPU 0.14s WALL ( 1 calls) Pade approximant of anisotropic Eliashberg equations from imaginary-axis to real-axis Cutoff frequency wscut = 0.5000 pade = 34 error = 0.130157267D+01 Re[Znorm(1)] = 0.173700004D+01 Re[Delta(1)] = 0.849230703D-02 raxis_pade : 0.03s CPU 0.04s WALL ( 1 calls) itemp = 1 total cpu time : 0.18 secs Unfolding on the coarse grid elphon_wrap : 45.65s CPU 49.29s WALL ( 1 calls) INITIALIZATION: set_drhoc : 0.48s CPU 0.48s WALL ( 28 calls) init_vloc : 0.03s CPU 0.03s WALL ( 29 calls) init_us_1 : 0.20s CPU 0.20s WALL ( 29 calls) Electron-Phonon interpolation ephwann : 0.67s CPU 1.13s WALL ( 1 calls) ep-interp : 0.44s CPU 0.82s WALL ( 216 calls) Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls) Ham: step 2 : 0.00s CPU 0.00s WALL ( 1 calls) ep: step 1 : 0.00s CPU 0.00s WALL ( 243 calls) ep: step 2 : 0.05s CPU 0.10s WALL ( 243 calls) DynW2B : 0.01s CPU 0.01s WALL ( 216 calls) HamW2B : 0.06s CPU 0.06s WALL ( 3038 calls) ephW2Bp : 0.11s CPU 0.18s WALL ( 216 calls) ELIASHBERG : 1.53s CPU 1.57s WALL ( 1 calls) Total program execution EPW : 50.85s CPU 55.11s WALL