Program PWSCF v.5.4.0 starts on 19Dec2017 at 0:16:36 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 8 processors R & G space division: proc/nbgrp/npool/nimage = 8 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: ./di.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 813 813 226 49403 49403 7259 Max 814 814 228 49406 49406 7260 Sum 6509 6509 1813 395231 395231 58077 bravais-lattice index = 1 lattice parameter (alat) = 22.6000 a.u. unit-cell volume = 11543.1760 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 22.600000 celldm(2)= 0.000000 celldm(3)= 0.000000 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) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for C read from file: /home/shashi/Documents/espresso-5.4.0/pseudo/C.pz-vbc.UPF MD5 check sum: ab53dd623bfeb79c5a7b057bc96eae20 Pseudo is Norm-conserving, Zval = 4.0 Generated by new atomic code, or converted to UPF format Using radial grid of 269 points, 1 beta functions with: l(1) = 0 PseudoPot. # 2 for O read from file: /home/shashi/Documents/espresso-5.4.0/pseudo/O.pz-van_ak.UPF MD5 check sum: d814fcb982dd9af4fc6452aae6bb9318 Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 737 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800 atomic species valence mass pseudopotential C 4.00 12.00000 C ( 1.00) O 6.00 16.00000 O ( 1.00) 2 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.5016972 0.5016972 0.5016972 ) 2 O tau( 2) = ( 0.5995282 0.5016972 0.5016972 ) 3 O tau( 3) = ( 0.4038662 0.5016972 0.5016972 ) number of k points= 194 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 395231 G-vectors FFT dimensions: ( 96, 96, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 6208, 4) NL pseudopotentials 1.61 Mb ( 6208, 17) Each V/rho on FFT grid 1.69 Mb ( 110592) Each G-vector array 0.38 Mb ( 49406) G-vector shells 0.01 Mb ( 1722) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.52 Mb ( 6208, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 17, 4) The potential is recalculated from file : ./di.save/charge-density.dat negative rho (up, down): 1.330E-02 0.000E+00 Starting wfc are 12 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.25E-11, avg # of iterations = 61.8 total cpu time spent up to now is 171.0 secs End of band structure calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): 0.4252 Writing output data file di.save init_run : 0.60s CPU 0.62s WALL ( 1 calls) electrons : 169.14s CPU 170.00s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 169.14s CPU 170.00s WALL ( 1 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 1 calls) newd : 0.04s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.32s WALL ( 194 calls) cegterg : 154.28s CPU 154.58s WALL ( 672 calls) Called by sum_band: Called by *egterg: h_psi : 144.06s CPU 144.09s WALL ( 12846 calls) s_psi : 4.35s CPU 4.40s WALL ( 12846 calls) g_psi : 1.13s CPU 1.16s WALL ( 11980 calls) cdiaghg : 0.64s CPU 0.72s WALL ( 12174 calls) Called by h_psi: add_vuspsi : 4.70s CPU 4.56s WALL ( 12846 calls) General routines calbec : 5.74s CPU 5.79s WALL ( 12846 calls) fft : 0.01s CPU 0.02s WALL ( 4 calls) fftw : 124.46s CPU 124.53s WALL ( 56962 calls) davcio : 0.14s CPU 0.61s WALL ( 194 calls) Parallel routines fft_scatter : 31.45s CPU 31.13s WALL ( 56966 calls) PWSCF : 2m50.47s CPU 2m51.39s WALL This run was terminated on: 0:19:28 19Dec2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=