Program PWSCF v.5.4.0 starts on 19Dec2017 at 0: 2:25 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 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 813 813 219 49403 49403 6897 Max 814 814 221 49406 49406 6898 Sum 6509 6509 1757 395231 395231 55179 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= 8 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 160.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing 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= 476 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 0.76 Mb ( 6222, 8) NL pseudopotentials 1.61 Mb ( 6222, 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 ( 1716) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.04 Mb ( 6222, 32) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.00 Mb ( 17, 8) Arrays for rho mixing 13.50 Mb ( 110592, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.023325 starting charge 15.99997, renormalised to 16.00000 negative rho (up, down): 2.333E-02 0.000E+00 Starting wfc are 12 randomized atomic wfcs total cpu time spent up to now is 37.0 secs per-process dynamical memory: 413.1 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 5.594E-03 0.000E+00 total cpu time spent up to now is 124.7 secs total energy = -75.14689177 Ry Harris-Foulkes estimate = -75.53369503 Ry estimated scf accuracy < 0.53415276 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-03, avg # of iterations = 4.0 negative rho (up, down): 6.471E-03 0.000E+00 total cpu time spent up to now is 250.3 secs total energy = -75.25577650 Ry Harris-Foulkes estimate = -75.63414944 Ry estimated scf accuracy < 0.86788170 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-03, avg # of iterations = 3.0 negative rho (up, down): 1.127E-02 0.000E+00 total cpu time spent up to now is 339.6 secs total energy = -75.40650799 Ry Harris-Foulkes estimate = -75.40750768 Ry estimated scf accuracy < 0.00237646 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-05, avg # of iterations = 3.0 negative rho (up, down): 1.303E-02 0.000E+00 total cpu time spent up to now is 436.2 secs total energy = -75.40779715 Ry Harris-Foulkes estimate = -75.40784624 Ry estimated scf accuracy < 0.00016351 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 2.0 negative rho (up, down): 1.327E-02 0.000E+00 total cpu time spent up to now is 504.1 secs total energy = -75.40780575 Ry Harris-Foulkes estimate = -75.40781103 Ry estimated scf accuracy < 0.00001075 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-08, avg # of iterations = 3.0 negative rho (up, down): 1.328E-02 0.000E+00 total cpu time spent up to now is 593.6 secs total energy = -75.40781000 Ry Harris-Foulkes estimate = -75.40781102 Ry estimated scf accuracy < 0.00000256 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-08, avg # of iterations = 3.0 negative rho (up, down): 1.330E-02 0.000E+00 total cpu time spent up to now is 670.2 secs total energy = -75.40781024 Ry Harris-Foulkes estimate = -75.40781031 Ry estimated scf accuracy < 0.00000018 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 3.0 negative rho (up, down): 1.330E-02 0.000E+00 total cpu time spent up to now is 770.1 secs total energy = -75.40781031 Ry Harris-Foulkes estimate = -75.40781032 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 2.0 negative rho (up, down): 1.330E-02 0.000E+00 total cpu time spent up to now is 838.2 secs End of self-consistent calculation Number of k-points >= 100: set verbosity='high' to print the bands. highest occupied level (ev): -9.1655 ! total energy = -75.40781031 Ry Harris-Foulkes estimate = -75.40781032 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -176.26398382 Ry hartree contribution = 89.85793040 Ry xc contribution = -16.92094360 Ry ewald contribution = 27.91918671 Ry convergence has been achieved in 9 iterations Writing output data file di.save init_run : 36.53s CPU 36.96s WALL ( 1 calls) electrons : 799.30s CPU 801.19s WALL ( 1 calls) Called by init_run: wfcinit : 35.69s CPU 36.10s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 702.58s CPU 703.97s WALL ( 9 calls) sum_band : 95.84s CPU 96.30s WALL ( 9 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 10 calls) newd : 0.48s CPU 0.49s WALL ( 10 calls) mix_rho : 0.23s CPU 0.25s WALL ( 9 calls) Called by c_bands: init_us_2 : 14.02s CPU 14.39s WALL ( 9044 calls) cegterg : 685.14s CPU 686.29s WALL ( 4284 calls) Called by sum_band: sum_band:bec : 0.03s CPU 0.02s WALL ( 4284 calls) addusdens : 0.43s CPU 0.48s WALL ( 9 calls) Called by *egterg: h_psi : 569.37s CPU 570.79s WALL ( 16660 calls) s_psi : 17.17s CPU 17.32s WALL ( 16660 calls) g_psi : 4.25s CPU 4.06s WALL ( 11900 calls) cdiaghg : 2.12s CPU 2.28s WALL ( 16184 calls) Called by h_psi: add_vuspsi : 17.34s CPU 17.71s WALL ( 16660 calls) General routines calbec : 31.48s CPU 30.69s WALL ( 20944 calls) fft : 0.34s CPU 0.35s WALL ( 58 calls) fftw : 558.04s CPU 559.44s WALL ( 253232 calls) davcio : 0.07s CPU 0.67s WALL ( 476 calls) Parallel routines fft_scatter : 145.92s CPU 146.72s WALL ( 253290 calls) PWSCF : 13m56.80s CPU 13m59.91s WALL This run was terminated on: 0:16:25 19Dec2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=