Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:52:46 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 multi-threaded version, running on 4 processor cores Reading input from paw-atom_tqr.in 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 gamma-point specific algorithms are used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 2335 2335 583 74249 74249 9377 bravais-lattice index = 2 lattice parameter (alat) = 26.0000 a.u. unit-cell volume = 4394.0000 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 11.00 number of Kohn-Sham states= 9 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 100.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) celldm(1)= 26.000000 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) = ( -0.500000 0.000000 0.500000 ) a(2) = ( 0.000000 0.500000 0.500000 ) a(3) = ( -0.500000 0.500000 0.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( -1.000000 -1.000000 1.000000 ) b(2) = ( 1.000000 1.000000 1.000000 ) b(3) = ( -1.000000 1.000000 -1.000000 ) PseudoPot. # 1 for Cu read from file: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/Cu.pbe-kjpaw.UPF MD5 check sum: 92cd914fcb04cfd737edc2091ad11b5d Pseudo is Projector augmented-wave + core cor, Zval = 11.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1199 points, 6 beta functions with: l(1) = 2 l(2) = 2 l(3) = 0 l(4) = 0 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cu 11.00 1.00000 Cu( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 37125 G-vectors FFT dimensions: ( 60, 60, 60) Real space treatment of Q(r) Occupations read from input 2.0000 2.0000 2.0000 2.0000 2.0000 1.0000 0.0000 0.0000 0.0000 Estimated max dynamical RAM per process > 36.73MB Check: negative/imaginary core charge= -0.000001 0.000000 Initializing real-space augmentation for DENSE grid Initial potential from superposition of free atoms Check: negative starting charge= -0.011950 starting charge 10.99972, renormalised to 11.00000 negative rho (up, down): 1.195E-02 0.000E+00 Starting wfc are 9 randomized atomic wfcs total cpu time spent up to now is 1.7 secs per-process dynamical memory: 30.1 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 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 = 3.05E-07, avg # of iterations = 5.0 negative rho (up, down): 1.111E-02 0.000E+00 total cpu time spent up to now is 2.3 secs total energy = -212.94080152 Ry Harris-Foulkes estimate = -212.94279351 Ry estimated scf accuracy < 0.00040628 Ry iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-06, avg # of iterations = 4.0 negative rho (up, down): 1.094E-02 0.000E+00 total cpu time spent up to now is 2.8 secs total energy = -212.94161093 Ry Harris-Foulkes estimate = -212.94298666 Ry estimated scf accuracy < 0.00233223 Ry iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-06, avg # of iterations = 3.0 negative rho (up, down): 1.073E-02 0.000E+00 total cpu time spent up to now is 3.2 secs total energy = -212.94186612 Ry Harris-Foulkes estimate = -212.94200260 Ry estimated scf accuracy < 0.00024358 Ry iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-06, avg # of iterations = 2.0 negative rho (up, down): 1.071E-02 0.000E+00 total cpu time spent up to now is 3.6 secs total energy = -212.94188759 Ry Harris-Foulkes estimate = -212.94189598 Ry estimated scf accuracy < 0.00001334 Ry iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 3.0 negative rho (up, down): 1.073E-02 0.000E+00 total cpu time spent up to now is 4.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4689 PWs) bands (ev): -4.6469 -4.6469 -4.6469 -4.6461 -4.6461 -4.2663 -0.2040 -0.2037 -0.2037 highest occupied, lowest unoccupied level (ev): -4.2663 -0.2040 ! total energy = -212.94189033 Ry Harris-Foulkes estimate = -212.94189045 Ry estimated scf accuracy < 0.00000016 Ry total all-electron energy = -3309.698908 Ry The total energy is the sum of the following terms: one-electron contribution = -135.98827110 Ry hartree contribution = 59.88859921 Ry xc contribution = -19.39963517 Ry ewald contribution = -21.33724282 Ry one-center paw contrib. = -96.10534045 Ry convergence has been achieved in 5 iterations Writing output data file pwscf.save init_run : 1.67s CPU 1.47s WALL ( 1 calls) electrons : 3.38s CPU 2.33s WALL ( 1 calls) Called by init_run: wfcinit : 0.06s CPU 0.05s WALL ( 1 calls) potinit : 0.42s CPU 0.26s WALL ( 1 calls) realus : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 0.95s CPU 0.92s WALL ( 6 calls) sum_band : 0.41s CPU 0.20s WALL ( 6 calls) v_of_rho : 0.99s CPU 0.79s WALL ( 6 calls) newd : 0.01s CPU 0.01s WALL ( 6 calls) PAW_pot : 1.37s CPU 0.58s WALL ( 6 calls) mix_rho : 0.04s CPU 0.04s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.02s WALL ( 13 calls) regterg : 0.89s CPU 0.89s WALL ( 6 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 6 calls) addusdens : 0.02s CPU 0.01s WALL ( 6 calls) Called by *egterg: h_psi : 0.79s CPU 0.79s WALL ( 26 calls) s_psi : 0.02s CPU 0.02s WALL ( 26 calls) g_psi : 0.01s CPU 0.01s WALL ( 19 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 24 calls) Called by h_psi: h_psi:pot : 0.79s CPU 0.79s WALL ( 26 calls) h_psi:calbec : 0.03s CPU 0.03s WALL ( 26 calls) vloc_psi : 0.74s CPU 0.74s WALL ( 26 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 26 calls) General routines calbec : 0.07s CPU 0.04s WALL ( 32 calls) fft : 0.33s CPU 0.33s WALL ( 68 calls) fftw : 0.84s CPU 0.76s WALL ( 248 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) PWSCF : 5.31s CPU 4.07s WALL This run was terminated on: 23:52:50 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=