Program PWSCF v.5.4.0 (svn rev. 12522) starts on 22Jun2016 at 16: 6: 6 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 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./gan.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used 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 (alat) = 5.9548 a.u. unit-cell volume = 298.0982 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 60.0000 Ry charge density cutoff = 240.0000 Ry Exchange-correlation = PZ ( 1 1 0 0 0 0) celldm(1)= 5.954843 celldm(2)= 0.000000 celldm(3)= 1.630113 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.630113 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 -0.000000 0.613454 ) 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 atomic species valence mass pseudopotential Ga 13.00 69.72300 Ga( 1.00) N 5.00 14.00700 N ( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) Cartesian axes site n. atom positions (alat units) 1 Ga tau( 1) = ( 0.5000000 0.2886751 0.0000000 ) 2 N tau( 2) = ( 0.5000000 0.2886751 0.6136223 ) 3 Ga tau( 3) = ( -0.0000000 0.5773503 0.8150567 ) 4 N tau( 4) = ( -0.0000000 0.5773503 1.4286791 ) number of k points= 8 cart. coord. in units 2pi/alat 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 Dense grid: 18725 G-vectors FFT dimensions: ( 30, 30, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 2364, 18) NL pseudopotentials 1.88 Mb ( 2364, 52) Each V/rho on FFT grid 0.66 Mb ( 43200) Each G-vector array 0.14 Mb ( 18725) G-vector shells 0.01 Mb ( 953) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.60 Mb ( 2364, 72) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.01 Mb ( 52, 18) The potential is recalculated from file : ./gan.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap ethr = 2.78E-13, avg # of iterations = 14.5 total cpu time spent up to now is 4.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2333 PWs) bands (ev): -4.9895 -4.1196 -2.7703 -2.7436 -2.7436 -2.6801 -2.6801 -2.4856 -2.4856 -2.3793 -2.3793 -0.8566 3.7056 10.1372 10.1372 11.1506 11.2514 11.2514 k = 0.5000 0.2887 0.0000 ( 2336 PWs) bands (ev): -4.1229 -3.9799 -2.7017 -2.6701 -2.5756 -2.5300 -2.4711 -2.4687 -2.3850 -2.3513 -0.9701 -0.3209 4.3863 5.6338 6.6976 8.2910 8.7869 10.1726 k = 0.0000 0.5774 0.0000 ( 2336 PWs) bands (ev): -4.1229 -3.9799 -2.7017 -2.6701 -2.5756 -2.5300 -2.4711 -2.4687 -2.3850 -2.3513 -0.9701 -0.3209 4.3863 5.6338 6.6976 8.2910 8.7869 10.1726 k = 0.0000 0.0000 0.3067 ( 2364 PWs) bands (ev): -4.4093 -4.4093 -2.7228 -2.7228 -2.7228 -2.7228 -2.4223 -2.4223 -2.4223 -2.4223 -2.3693 -2.3693 7.1979 7.1979 10.6793 10.6793 10.6793 10.6793 k = 0.5000 0.8660 0.0000 ( 2336 PWs) bands (ev): -4.1229 -3.9799 -2.7017 -2.6701 -2.5756 -2.5300 -2.4711 -2.4687 -2.3850 -2.3513 -0.9701 -0.3209 4.3863 5.6338 6.6976 8.2910 8.7869 10.1726 k = 0.5000 0.2887 0.3067 ( 2340 PWs) bands (ev): -3.9966 -3.9966 -2.7064 -2.7064 -2.5649 -2.5649 -2.4513 -2.4513 -2.3781 -2.3781 -0.6800 -0.6800 4.2069 4.2069 9.1481 9.1481 9.1741 9.1741 k = 0.0000 0.5774 0.3067 ( 2340 PWs) bands (ev): -3.9966 -3.9966 -2.7064 -2.7064 -2.5649 -2.5649 -2.4513 -2.4513 -2.3781 -2.3781 -0.6800 -0.6800 4.2069 4.2069 9.1481 9.1481 9.1741 9.1741 k = 0.5000 0.8660 0.3067 ( 2340 PWs) bands (ev): -3.9966 -3.9966 -2.7064 -2.7064 -2.5649 -2.5649 -2.4513 -2.4513 -2.3781 -2.3781 -0.6800 -0.6800 4.2069 4.2069 9.1481 9.1481 9.1741 9.1741 highest occupied level (ev): 11.2514 Writing output data file gan.save init_run : 0.56s CPU 0.56s WALL ( 1 calls) electrons : 3.92s CPU 3.92s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.18s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 3.92s CPU 3.92s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 2 calls) cegterg : 1.85s CPU 1.85s WALL ( 2 calls) Called by sum_band: Called by *egterg: h_psi : 1.67s CPU 1.67s WALL ( 34 calls) g_psi : 0.02s CPU 0.02s WALL ( 30 calls) cdiaghg : 0.04s CPU 0.04s WALL ( 32 calls) Called by h_psi: add_vuspsi : 0.08s CPU 0.08s WALL ( 34 calls) General routines calbec : 0.09s CPU 0.09s WALL ( 34 calls) fft : 0.01s CPU 0.01s WALL ( 3 calls) fftw : 1.39s CPU 1.39s WALL ( 1006 calls) davcio : 0.00s CPU 0.00s WALL ( 4 calls) Parallel routines fft_scatter : 0.06s CPU 0.06s WALL ( 1009 calls) PWSCF : 4.63s CPU 4.64s WALL This run was terminated on: 16: 6:10 22Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=