``: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.5.0.0 starts on 4Feb2019 at 17:32: 8 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 1 processors MPI processes distributed on 1 nodes Reading data from directory: ./si.save/ IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE ( 1 4 3 4 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 211 211 85 2109 2109 531 -- bravais-lattice index = 2 lattice parameter (a_0) = 10.2620 a.u. unit-cell volume = 270.1693 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 kinetic-energy cut-off = 15.0000 Ry charge density cut-off = 60.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.26200 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) = ( -0.5000 0.0000 0.5000 ) a(2) = ( 0.0000 0.5000 0.5000 ) a(3) = ( -0.5000 0.5000 0.0000 ) reciprocal axes: (cart. coord. in units 2 pi/a_0) b(1) = ( -1.0000 -1.0000 1.0000 ) b(2) = ( 1.0000 1.0000 1.0000 ) b(3) = ( -1.0000 1.0000 -1.0000 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Si 28.0855 tau( 1) = ( 0.00000 0.00000 0.00000 ) 2 Si 28.0855 tau( 2) = ( 0.25000 0.25000 0.25000 ) 49 Sym.Ops. (with q -> -q+G ) G cutoff = 160.0499 ( 2109 G-vectors) FFT grid: ( 20, 20, 20) number of k points= 64 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0156250 k( 3) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0156250 k( 4) = ( -0.7500000 0.7500000 -0.7500000), wk = 0.0156250 k( 5) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 6) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0156250 k( 7) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0156250 k( 8) = ( -0.5000000 1.0000000 -0.5000000), wk = 0.0156250 k( 9) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0156250 k( 11) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0156250 k( 12) = ( -0.2500000 1.2500000 -0.2500000), wk = 0.0156250 k( 13) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0156250 k( 14) = ( 0.5000000 1.0000000 0.5000000), wk = 0.0156250 k( 15) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0156250 k( 16) = ( 0.0000000 1.5000000 0.0000000), wk = 0.0156250 k( 17) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0156250 k( 18) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 19) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.0156250 k( 20) = ( -1.0000000 0.5000000 -0.5000000), wk = 0.0156250 k( 21) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0156250 k( 22) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 23) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0156250 k( 24) = ( -0.7500000 0.7500000 -0.2500000), wk = 0.0156250 k( 25) = ( 0.2500000 0.2500000 0.7500000), wk = 0.0156250 k( 26) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0156250 k( 27) = ( -0.2500000 0.7500000 0.2500000), wk = 0.0156250 k( 28) = ( -0.5000000 1.0000000 0.0000000), wk = 0.0156250 k( 29) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0156250 k( 30) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0156250 k( 31) = ( 0.0000000 1.0000000 0.5000000), wk = 0.0156250 k( 32) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0156250 k( 33) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0156250 k( 34) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.0156250 k( 35) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 36) = ( -1.2500000 0.2500000 -0.2500000), wk = 0.0156250 k( 37) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0156250 k( 38) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0156250 k( 39) = ( -0.7500000 0.2500000 0.2500000), wk = 0.0156250 k( 40) = ( -1.0000000 0.5000000 0.0000000), wk = 0.0156250 k( 41) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0156250 k( 42) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0156250 k( 43) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0156250 k( 44) = ( -0.7500000 0.7500000 0.2500000), wk = 0.0156250 k( 45) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0156250 k( 46) = ( 0.0000000 0.5000000 1.0000000), wk = 0.0156250 k( 47) = ( -0.2500000 0.7500000 0.7500000), wk = 0.0156250 k( 48) = ( -0.5000000 1.0000000 0.5000000), wk = 0.0156250 k( 49) = ( -0.7500000 -0.7500000 0.7500000), wk = 0.0156250 k( 50) = ( -1.0000000 -0.5000000 0.5000000), wk = 0.0156250 k( 51) = ( -1.2500000 -0.2500000 0.2500000), wk = 0.0156250 k( 52) = ( -1.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 53) = ( -0.5000000 -0.5000000 1.0000000), wk = 0.0156250 k( 54) = ( -0.7500000 -0.2500000 0.7500000), wk = 0.0156250 k( 55) = ( -1.0000000 0.0000000 0.5000000), wk = 0.0156250 k( 56) = ( -1.2500000 0.2500000 0.2500000), wk = 0.0156250 k( 57) = ( -0.2500000 -0.2500000 1.2500000), wk = 0.0156250 k( 58) = ( -0.5000000 0.0000000 1.0000000), wk = 0.0156250 k( 59) = ( -0.7500000 0.2500000 0.7500000), wk = 0.0156250 k( 60) = ( -1.0000000 0.5000000 0.5000000), wk = 0.0156250 k( 61) = ( 0.0000000 0.0000000 1.5000000), wk = 0.0156250 k( 62) = ( -0.2500000 0.2500000 1.2500000), wk = 0.0156250 k( 63) = ( -0.5000000 0.5000000 1.0000000), wk = 0.0156250 k( 64) = ( -0.7500000 0.7500000 0.7500000), wk = 0.0156250 PseudoPot. # 1 for Si read from file: ../../pseudo/Si_r.upf MD5 check sum: c84abb4b0aac9c93a8e9f74896432a0a Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1528 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 EPW : 0.19s CPU 0.20s WALL EPW : 0.31s CPU 0.33s WALL No wavefunction gauge setting applied ------------------------------------------------------------------- Wannierization on 4 x 4 x 4 electronic grid ------------------------------------------------------------------- Spin CASE ( non-collinear ) Initializing Wannier90 Initial Wannier projections ( 0.00000 0.00000 0.00000) : l = -3 mr = 1 ( 0.00000 0.00000 0.00000) : l = -3 mr = 1 ( 0.00000 0.00000 0.00000) : l = -3 mr = 2 ( 0.00000 0.00000 0.00000) : l = -3 mr = 2 ( 0.00000 0.00000 0.00000) : l = -3 mr = 3 ( 0.00000 0.00000 0.00000) : l = -3 mr = 3 ( 0.00000 0.00000 0.00000) : l = -3 mr = 4 ( 0.00000 0.00000 0.00000) : l = -3 mr = 4 ( -0.25000 0.75000 -0.25000) : l = -3 mr = 1 ( -0.25000 0.75000 -0.25000) : l = -3 mr = 1 ( -0.25000 0.75000 -0.25000) : l = -3 mr = 2 ( -0.25000 0.75000 -0.25000) : l = -3 mr = 2 ( -0.25000 0.75000 -0.25000) : l = -3 mr = 3 ( -0.25000 0.75000 -0.25000) : l = -3 mr = 3 ( -0.25000 0.75000 -0.25000) : l = -3 mr = 4 ( -0.25000 0.75000 -0.25000) : l = -3 mr = 4 - Number of bands is ( 20) - Number of total bands is ( 20) - Number of excluded bands is ( 0) - Number of wannier functions is ( 16) - All guiding functions are given Reading data about k-point neighbours - All neighbours are found AMN k points = 64 in 1 pools 1 of 64 on ionode 2 of 64 on ionode 3 of 64 on ionode 4 of 64 on ionode 5 of 64 on ionode 6 of 64 on ionode 7 of 64 on ionode 8 of 64 on ionode 9 of 64 on ionode 10 of 64 on ionode 11 of 64 on ionode 12 of 64 on ionode 13 of 64 on ionode 14 of 64 on ionode 15 of 64 on ionode 16 of 64 on ionode 17 of 64 on ionode 18 of 64 on ionode 19 of 64 on ionode 20 of 64 on ionode 21 of 64 on ionode 22 of 64 on ionode 23 of 64 on ionode 24 of 64 on ionode 25 of 64 on ionode 26 of 64 on ionode 27 of 64 on ionode 28 of 64 on ionode 29 of 64 on ionode 30 of 64 on ionode 31 of 64 on ionode 32 of 64 on ionode 33 of 64 on ionode 34 of 64 on ionode 35 of 64 on ionode 36 of 64 on ionode 37 of 64 on ionode 38 of 64 on ionode 39 of 64 on ionode 40 of 64 on ionode 41 of 64 on ionode 42 of 64 on ionode 43 of 64 on ionode 44 of 64 on ionode 45 of 64 on ionode 46 of 64 on ionode 47 of 64 on ionode 48 of 64 on ionode 49 of 64 on ionode 50 of 64 on ionode 51 of 64 on ionode 52 of 64 on ionode 53 of 64 on ionode 54 of 64 on ionode 55 of 64 on ionode 56 of 64 on ionode 57 of 64 on ionode 58 of 64 on ionode 59 of 64 on ionode 60 of 64 on ionode 61 of 64 on ionode 62 of 64 on ionode 63 of 64 on ionode 64 of 64 on ionode AMN calculated MMN k points = 64 in 1 pools 1 of 64 on ionode 2 of 64 on ionode 3 of 64 on ionode 4 of 64 on ionode 5 of 64 on ionode 6 of 64 on ionode 7 of 64 on ionode 8 of 64 on ionode 9 of 64 on ionode 10 of 64 on ionode 11 of 64 on ionode 12 of 64 on ionode 13 of 64 on ionode 14 of 64 on ionode 15 of 64 on ionode 16 of 64 on ionode 17 of 64 on ionode 18 of 64 on ionode 19 of 64 on ionode 20 of 64 on ionode 21 of 64 on ionode 22 of 64 on ionode 23 of 64 on ionode 24 of 64 on ionode 25 of 64 on ionode 26 of 64 on ionode 27 of 64 on ionode 28 of 64 on ionode 29 of 64 on ionode 30 of 64 on ionode 31 of 64 on ionode 32 of 64 on ionode 33 of 64 on ionode 34 of 64 on ionode 35 of 64 on ionode 36 of 64 on ionode 37 of 64 on ionode 38 of 64 on ionode 39 of 64 on ionode 40 of 64 on ionode 41 of 64 on ionode 42 of 64 on ionode 43 of 64 on ionode 44 of 64 on ionode 45 of 64 on ionode 46 of 64 on ionode 47 of 64 on ionode 48 of 64 on ionode 49 of 64 on ionode 50 of 64 on ionode 51 of 64 on ionode 52 of 64 on ionode 53 of 64 on ionode 54 of 64 on ionode 55 of 64 on ionode 56 of 64 on ionode 57 of 64 on ionode 58 of 64 on ionode 59 of 64 on ionode 60 of 64 on ionode 61 of 64 on ionode 62 of 64 on ionode 63 of 64 on ionode 64 of 64 on ionode MMN calculated Running Wannier90 Wannier Function centers (cartesian, alat) and spreads (ang): ( 0.04115 0.04115 0.04115) : 2.22692 ( 0.04115 0.04115 0.04115) : 2.22692 ( 0.04115 -0.04115 -0.04115) : 2.22692 ( 0.04115 -0.04115 -0.04115) : 2.22692 ( -0.04115 0.04115 -0.04115) : 2.22692 ( -0.04115 0.04115 -0.04115) : 2.22692 ( -0.04115 -0.04115 0.04115) : 2.22692 ( -0.04115 -0.04115 0.04115) : 2.22692 ( 0.33395 0.33395 0.33395) : 1.84645 ( 0.33395 0.33395 0.33395) : 1.84645 ( 0.33395 0.16605 0.16605) : 1.84645 ( 0.33395 0.16605 0.16605) : 1.84645 ( 0.16605 0.33395 0.16605) : 1.84645 ( 0.16605 0.33395 0.16605) : 1.84645 ( 0.16605 0.16605 0.33395) : 1.84645 ( 0.16605 0.16605 0.33395) : 1.84645 ------------------------------------------------------------------- WANNIER : 9.88s CPU 9.94s WALL ( 1 calls) ------------------------------------------------------------------- Dipole matrix elements calculated Calculating kgmap Progress kgmap: ######################################## kmaps : 0.11s CPU 0.11s WALL ( 1 calls) Reading interatomic force constants IFC last -0.0032828 Norm of the difference between old and new effective charges: 0.0000000 Norm of the difference between old and new force-constants: 0.0000291 Imposed crystal ASR Finished reading ifcs Symmetries of Bravais lattice: 48 Symmetries of crystal: 48 =================================================================== irreducible q point # 1 =================================================================== Symmetries of small group of q: 48 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 Read dielectric tensor and effective charges Imposing acoustic sum rule on the dynamical matrix Dyn mat calculated from ifcs q( 1 ) = ( 0.0000000 0.0000000 0.0000000 ) =================================================================== irreducible q point # 2 =================================================================== Symmetries of small group of q: 12 in addition sym. q -> -q+G: Number of q in the star = 4 List of q in the star: 1 0.500000000 -0.500000000 0.500000000 2 0.500000000 0.500000000 -0.500000000 3 -0.500000000 -0.500000000 -0.500000000 4 0.500000000 -0.500000000 -0.500000000 Dyn mat calculated from ifcs q( 2 ) = ( 0.5000000 -0.5000000 0.5000000 ) q( 3 ) = ( 0.5000000 0.5000000 -0.5000000 ) q( 4 ) = ( -0.5000000 -0.5000000 -0.5000000 ) q( 5 ) = ( 0.5000000 -0.5000000 -0.5000000 ) =================================================================== irreducible q point # 3 =================================================================== Symmetries of small group of q: 16 in addition sym. q -> -q+G: Number of q in the star = 3 List of q in the star: 1 0.000000000 -1.000000000 0.000000000 2 -1.000000000 0.000000000 0.000000000 3 0.000000000 0.000000000 1.000000000 Dyn mat calculated from ifcs q( 6 ) = ( 0.0000000 -1.0000000 0.0000000 ) q( 7 ) = ( -1.0000000 0.0000000 0.0000000 ) q( 8 ) = ( 0.0000000 0.0000000 1.0000000 ) Writing epmatq on .epb files The .epb files have been correctly written Band disentanglement is used: nbndsub = 16 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 Maximum number of cores for efficient parallelization 114 Results may improve by using use_ws == .true. Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file Reading Hamiltonian, Dynamical matrix and EP vertex in Wann rep from file Reading interatomic force constants IFC last -0.0032828 Norm of the difference between old and new effective charges: 0.0000000 Norm of the difference between old and new force-constants: 0.0000291 Imposed crystal ASR Finished reading ifcs Finished reading Wann rep data from file =================================================================== Memory usage: VmHWM = 75Mb VmPeak = 344Mb =================================================================== Using q-mesh file: ./LGX.txt Size of q point mesh for interpolation: 100 Using k-mesh file: ./LGX.txt Size of k point mesh for interpolation: 200 Max number of k points per pool: 200 Fermi energy coarse grid = 0.000000 eV =================================================================== Fermi energy corresponds to the coarse k-mesh =================================================================== ibndmin = 3 ebndmin = -0.087 ibndmax = 4 ebndmax = 0.078 Number of ep-matrix elements per pool : 2400 ~= 18.75 Kb (@ 8 bytes/ DP) Number selected, total 100 100 We only need to compute 100 q-points Progression iq (fine) = 100/ 100 =================================================================== Memory usage: VmHWM = 75Mb VmPeak = 344Mb =================================================================== Unfolding on the coarse grid elphon_wrap : 58.64s CPU 59.29s WALL ( 1 calls) INITIALIZATION: set_drhoc : 0.32s CPU 0.32s WALL ( 9 calls) init_vloc : 0.00s CPU 0.00s WALL ( 1 calls) init_us_1 : 0.02s CPU 0.02s WALL ( 1 calls) Electron-Phonon interpolation ephwann : 3.64s CPU 4.28s WALL ( 1 calls) ep-interp : 2.78s CPU 3.32s WALL ( 100 calls) Ham: step 1 : 0.00s CPU 0.00s WALL ( 1 calls) Ham: step 2 : 0.03s CPU 0.03s WALL ( 1 calls) ep: step 1 : 0.01s CPU 0.01s WALL ( 48 calls) ep: step 2 : 0.18s CPU 0.18s WALL ( 48 calls) DynW2B : 0.00s CPU 0.00s WALL ( 100 calls) HamW2B : 1.46s CPU 1.47s WALL ( 20841 calls) ephW2Bp : 0.29s CPU 0.81s WALL ( 100 calls) Total program execution EPW : 1m12.46s CPU 1m13.84s WALL Please consider citing: S. Ponce, E. R. Margine, C. Verdi and F. Giustino, Comput. Phys. Commun. 209, 116 (2016) In addition, if you used anisotropic Eliashberg superconductivity please cite: E. R. Margine and F. Giustino, Phys. Rev. B 87, 024505 (2013) if you used transport properties (scattering rates, mobility) please cite: S. Ponce, E. R. Margine and F. Giustino, Phys. Rev. B 97, 121201 (2018)