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Ponce, E. R. Margine, C. Verdi, and F. Giustino, http://arxiv.org/abs/1604.03525 Program EPW v.4.0.0 (svn rev. 12522) starts on 22Jun2016 at 16: 6:16 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 HOST : @host@ ARCH : x86_64 CC : cc CPP : cpp F90 : mpif90 F77 : gfortran DFLAGS : -D__GFORTRAN -D__STD_F95 -D__FFTW -D__MPI -D__PARA BLAS LIBS : /home/sponce/program/espresso/BLAS/blas.a LAPACK LIBS : /home/sponce/program/espresso/lapack-3.2/lapack.a FFT LIBS : MASS LIBS : Parallel version (MPI), running on 4 processors K-points division: npool = 4 Reading data from directory: ./gan.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 = PZ ( 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 583 583 199 18725 18725 3465 -- bravais-lattice index = 4 lattice parameter (a_0) = 5.9548 a.u. unit-cell volume = 298.0982 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 kinetic-energy cut-off = 60.0000 Ry charge density cut-off = 240.0000 Ry convergence threshold = 0.0E+00 beta = 0.0000 number of iterations used = 0 Exchange-correlation = PZ ( 1 1 0 0 0 0) celldm(1)= 5.95484 celldm(2)= 0.00000 celldm(3)= 1.63011 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 1.6301 ) 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 0.6135 ) Atoms inside the unit cell: Cartesian axes site n. atom mass positions (a_0 units) 1 Ga 69.7289 tau( 1) = ( 0.50000 0.28868 0.00000 ) 2 N 14.0082 tau( 2) = ( 0.50000 0.28868 0.61362 ) 3 Ga 69.7289 tau( 3) = ( -0.00000 0.57735 0.81506 ) 4 N 14.0082 tau( 4) = ( -0.00000 0.57735 1.42868 ) 13 Sym.Ops. (with q -> -q+G ) G cutoff = 215.5719 ( 18725 G-vectors) FFT grid: ( 30, 30, 48) number of k points= 8 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.5000000 0.2886751 0.0000000), wk = 0.2500000 k( 3) = ( 0.0000000 0.5773503 0.0000000), wk = 0.2500000 k( 4) = ( 0.0000000 0.0000000 0.3067271), wk = 0.2500000 k( 5) = ( 0.5000000 0.8660254 0.0000000), wk = 0.2500000 k( 6) = ( 0.5000000 0.2886751 0.3067271), wk = 0.2500000 k( 7) = ( 0.0000000 0.5773503 0.3067271), wk = 0.2500000 k( 8) = ( 0.5000000 0.8660254 0.3067271), wk = 0.2500000 PseudoPot. # 1 for Ga read from file: ../../pp/Ga_ONCV_LDA-1.0.upf MD5 check sum: aa53f01b5b1bc262ee90d3e7364c05dc Pseudo is Norm-conserving, Zval = 13.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1836 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 PseudoPot. # 2 for N read from file: ../../pp/N_ONCV_LDA-1.0.upf MD5 check sum: a8d62861a3c272bdc607823331005e61 Pseudo is Norm-conserving, Zval = 5.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1058 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 EPW : 0.49s CPU 0.51s WALL EPW : 1.91s CPU 1.93s WALL No wavefunction gauge setting applied ------------------------------------------------------------------- Wannierization on 2 x 2 x 2 electronic grid ------------------------------------------------------------------- Spin CASE ( default = unpolarized ) Initializing Wannier90 Initial Wannier projections ( 0.66667 0.33333 0.37643) : l = -3 mr = 1 ( 0.66667 0.33333 0.37643) : l = -3 mr = 2 ( 0.66667 0.33333 0.37643) : l = -3 mr = 3 ( 0.66667 0.33333 0.37643) : l = -3 mr = 4 ( 0.33333 0.66667 0.87643) : l = -3 mr = 1 ( 0.33333 0.66667 0.87643) : l = -3 mr = 2 ( 0.33333 0.66667 0.87643) : l = -3 mr = 3 ( 0.33333 0.66667 0.87643) : l = -3 mr = 4 ( 0.66667 0.33333 0.00000) : l = 2 mr = 1 ( 0.66667 0.33333 0.00000) : l = 2 mr = 2 ( 0.66667 0.33333 0.00000) : l = 2 mr = 3 ( 0.66667 0.33333 0.00000) : l = 2 mr = 4 ( 0.66667 0.33333 0.00000) : l = 2 mr = 5 ( 0.33333 0.66667 0.50000) : l = 2 mr = 1 ( 0.33333 0.66667 0.50000) : l = 2 mr = 2 ( 0.33333 0.66667 0.50000) : l = 2 mr = 3 ( 0.33333 0.66667 0.50000) : l = 2 mr = 4 ( 0.33333 0.66667 0.50000) : l = 2 mr = 5 - Number of bands is ( 18) - Number of wannier functions is ( 18) - All guiding functions are given - All neighbours are found AMN k points = 8 in 4 pools 1 of 2 on ionode 2 of 2 on ionode AMN calculated MMN k points = 8 in 4 pools 1 of 2 on ionode 2 of 2 on ionode MMN calculated Running Wannier90 Wannier Function centers (cartesian, alat) and spreads (ang): ( 0.63761 0.36814 0.66999) : 0.72601 ( 0.50000 0.28867 0.43902) : 0.84685 ( 0.36239 0.36814 0.66999) : 0.72601 ( 0.50000 0.12977 0.66998) : 0.72605 ( 0.00000 0.73626 1.48504) : 0.72605 ( 0.13761 0.49788 1.48505) : 0.72601 ( -0.00000 0.57735 1.25408) : 0.84685 ( -0.13761 0.49788 1.48505) : 0.72601 ( 0.50000 0.28860 -0.00799) : 0.32335 ( 0.50000 0.28869 0.00434) : 0.31252 ( 0.50000 0.28864 0.00433) : 0.31251 ( 0.50000 0.29468 -0.00041) : 0.30468 ( 0.50000 0.28280 -0.00041) : 0.30466 ( -0.00000 0.57742 0.80707) : 0.32335 ( -0.00000 0.57733 0.81939) : 0.31252 ( -0.00000 0.57739 0.81938) : 0.31251 ( -0.00000 0.57135 0.81465) : 0.30468 ( 0.00000 0.58323 0.81465) : 0.30466 ------------------------------------------------------------------- WANNIER : 8.63s CPU 8.63s WALL ( 1 calls) ------------------------------------------------------------------- Dipole matrix elements calculated Calculating kmap and kgmap Progress kmap: ######## Progress kgmap: ######################################## kmaps : 16.18s CPU 16.21s WALL ( 1 calls) Symmetries of bravais lattice: 24 Symmetries of crystal: 12 =================================================================== irreducible q point # 1 =================================================================== Symmetries of small group of q: 12 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 Read dielectric tensor and effective charges q( 1 ) = ( 0.0000000 0.0000000 0.0000000 ) BMN calculated =================================================================== irreducible q point # 2 =================================================================== Symmetries of small group of q: 12 in addition sym. q -> -q+G: Number of q in the star = 1 List of q in the star: 1 0.000000000 0.000000000 -0.306727120 q( 2 ) = ( 0.0000000 0.0000000 -0.3067271 ) BMN calculated =================================================================== irreducible q point # 3 =================================================================== Symmetries of small group of q: 4 in addition sym. q -> -q+G: Number of q in the star = 3 List of q in the star: 1 0.000000000 -0.577350269 0.000000000 2 0.500000000 0.288675134 0.000000000 3 -0.500000000 0.288675134 0.000000000 q( 3 ) = ( 0.0000000 -0.5773503 0.0000000 ) BMN calculated q( 4 ) = ( 0.5000000 0.2886751 0.0000000 ) BMN calculated q( 5 ) = ( -0.5000000 0.2886751 0.0000000 ) BMN calculated =================================================================== irreducible q point # 4 =================================================================== Symmetries of small group of q: 4 in addition sym. q -> -q+G: Number of q in the star = 3 List of q in the star: 1 0.000000000 -0.577350269 -0.306727120 2 0.500000000 0.288675134 -0.306727120 3 -0.500000000 0.288675134 -0.306727120 q( 6 ) = ( 0.0000000 -0.5773503 -0.3067271 ) BMN calculated q( 7 ) = ( 0.5000000 0.2886751 -0.3067271 ) BMN calculated q( 8 ) = ( -0.5000000 0.2886751 -0.3067271 ) BMN calculated Writing epmatq on .epb files The .epb files have been correctly written 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 q-mesh file: gan_band.qpt Size of q point mesh for interpolation: 6 Using uniform k-mesh: 4 4 4 Size of k point mesh for interpolation: 128 Max number of k points per pool: 32 Fermi energy coarse grid = 11.251397 eV =================================================================== Fermi energy is read from the input file: Ef = 9.977500 eV =================================================================== ibndmin = 13 ebndmin = 0.513 ibndmax = 18 ebndmax = 0.827 Number of ep-matrix elements per pool : 6912 ~= 54.00 Kb (@ 8 bytes/ DP) Unfolding on the coarse grid elphon_wrap : 85.00s CPU 85.19s WALL ( 1 calls) INITIALIZATION: init_vloc : 0.69s CPU 0.69s WALL ( 10 calls) init_us_1 : 0.87s CPU 0.87s WALL ( 10 calls) Electron-Phonon interpolation ephwann : 9.97s CPU 10.03s WALL ( 1 calls) ep-interp : 9.66s CPU 9.69s WALL ( 6 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 ( 96 calls) ep: step 2 : 0.02s CPU 0.02s WALL ( 96 calls) DynW2B : 0.00s CPU 0.00s WALL ( 6 calls) HamW2B : 0.04s CPU 0.04s WALL ( 224 calls) ephW2Bp : 0.07s CPU 0.10s WALL ( 6 calls) Total program execution EPW : 1m45.51s CPU 1m45.78s WALL