Program PWSCF v.5.2.0 starts on 17Dec2015 at 8:59:21 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 Serial version 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 Message from routine setup: no reason to have ecutrho>4*ecutwfc G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 9941 4957 1329 746045 263787 36449 bravais-lattice index = 1 lattice parameter (alat) = 19.7628 a.u. unit-cell volume = 7718.6708 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 0.00 number of Kohn-Sham states= 4 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) celldm(1)= 19.762756 celldm(2)= 0.459074 celldm(3)= 1.699751 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 Cs read from file: /home/efidwiindari/Downloads/espresso-5.2.0/pseudo/Cs.pbe-mt_bw.UPF MD5 check sum: c8f04401c84f0bdcf4fadf48d3984158 Pseudo is Norm-conserving + core correction, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 537 points, 2 beta functions with: l(1) = 1 l(2) = 2 atomic species valence mass pseudopotential Cs 1.00 132.91000 Cs( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Cs tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 5 Methfessel-Paxton smearing, width (Ry)= 0.0100 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 0.2500000 0.0000000), wk = 0.5000000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.5000000 k( 4) = ( -0.5000000 0.2500000 0.0000000), wk = 0.5000000 k( 5) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.2500000 Dense grid: 746045 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 263787 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.01 Mb ( 32987, 4) NL pseudopotentials 4.03 Mb ( 32987, 8) Each V/rho on FFT grid 26.37 Mb ( 1728000) Each G-vector array 5.69 Mb ( 746045) G-vector shells 0.02 Mb ( 2641) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.05 Mb ( 32987, 16) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.00 Mb ( 8, 4) Arrays for rho mixing 210.94 Mb ( 1728000, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.009409 starting charge 0.57696, renormalised to 0.00000 Starting wfc are 9 randomized atomic wfcs total cpu time spent up to now is 11.9 secs per-process dynamical memory: 304.0 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 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.56E-10, avg # of iterations = 9.0 negative rho (up, down): 4.766E-04 0.000E+00 total cpu time spent up to now is 38.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 32987 PWs) bands (ev): -2.0015 -0.7003 -0.6998 -0.6476 k = 0.0000 0.2500 0.0000 ( 32964 PWs) bands (ev): -1.9889 -0.6934 -0.6773 -0.6535 k = 0.0000-0.5000 0.0000 ( 32976 PWs) bands (ev): -1.9758 -0.6953 -0.6597 -0.6546 k =-0.5000 0.2500 0.0000 ( 32966 PWs) bands (ev): -1.9637 -0.6849 -0.6682 -0.6529 k =-0.5000-0.5000 0.0000 ( 32968 PWs) bands (ev): -1.9512 -0.6770 -0.6611 -0.6382 the Fermi energy is -2.0941 ev ! total energy = -1.03028048 Ry Harris-Foulkes estimate = -1.03028027 Ry estimated scf accuracy < 0.00000002 Ry The total energy is the sum of the following terms: one-electron contribution = -0.00018509 Ry hartree contribution = 0.00000002 Ry xc contribution = -0.88713285 Ry ewald contribution = -0.14356791 Ry smearing contrib. (-TS) = 0.00060534 Ry convergence has been achieved in 1 iterations Writing output data file Cs+c.save init_run : 11.18s CPU 11.65s WALL ( 1 calls) electrons : 26.73s CPU 27.18s WALL ( 1 calls) Called by init_run: wfcinit : 4.61s CPU 4.66s WALL ( 1 calls) potinit : 4.01s CPU 4.28s WALL ( 1 calls) Called by electrons: c_bands : 19.09s CPU 19.26s WALL ( 2 calls) sum_band : 3.94s CPU 3.95s WALL ( 2 calls) v_of_rho : 6.25s CPU 6.58s WALL ( 2 calls) mix_rho : 0.03s CPU 0.03s WALL ( 2 calls) Called by c_bands: init_us_2 : 0.91s CPU 0.92s WALL ( 25 calls) cegterg : 18.37s CPU 18.54s WALL ( 10 calls) Called by sum_band: Called by *egterg: h_psi : 19.45s CPU 19.66s WALL ( 70 calls) g_psi : 0.34s CPU 0.34s WALL ( 55 calls) cdiaghg : 0.01s CPU 0.01s WALL ( 60 calls) Called by h_psi: add_vuspsi : 0.58s CPU 0.58s WALL ( 70 calls) General routines calbec : 0.49s CPU 0.49s WALL ( 70 calls) fft : 5.09s CPU 5.13s WALL ( 28 calls) ffts : 0.20s CPU 0.20s WALL ( 4 calls) fftw : 15.49s CPU 15.67s WALL ( 524 calls) interpolate : 1.05s CPU 1.06s WALL ( 4 calls) davcio : 0.01s CPU 0.05s WALL ( 5 calls) PWSCF : 38.37s CPU 39.45s WALL This run was terminated on: 9: 0: 0 17Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=