Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:52:35 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_lda.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 2587 2587 649 86907 86907 10849 bravais-lattice index = 2 lattice parameter (alat) = 25.0000 a.u. unit-cell volume = 3906.2500 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 6.00 number of Kohn-Sham states= 6 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 120.0000 Ry convergence threshold = 1.0E-06 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)= 25.000000 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 O read from file: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/O.pz-kjpaw.UPF MD5 check sum: bb913733245261b4623cea235e432065 Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: BESSEL Using radial grid of 1095 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 1.00000 O( 1.00) 48 Sym. Ops., with inversion, found Cartesian axes site n. atom positions (alat units) 1 O 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: 43454 G-vectors FFT dimensions: ( 64, 64, 64) Occupations read from input 2.0000 1.3333 1.3333 1.3333 0.0000 0.0000 Estimated max dynamical RAM per process > 40.54MB Initial potential from superposition of free atoms Check: negative starting charge= -0.015596 starting charge 6.00000, renormalised to 6.00000 negative rho (up, down): 1.560E-02 0.000E+00 Starting wfc are 4 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 0.8 secs per-process dynamical memory: 34.7 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.39E-07, avg # of iterations = 19.0 negative rho (up, down): 1.562E-02 0.000E+00 total cpu time spent up to now is 1.3 secs total energy = -40.13459252 Ry Harris-Foulkes estimate = -40.13458585 Ry estimated scf accuracy < 0.00001500 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-07, avg # of iterations = 2.0 negative rho (up, down): 1.564E-02 0.000E+00 total cpu time spent up to now is 1.5 secs total energy = -40.13459643 Ry Harris-Foulkes estimate = -40.13459691 Ry estimated scf accuracy < 0.00000296 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-08, avg # of iterations = 2.0 negative rho (up, down): 1.566E-02 0.000E+00 total cpu time spent up to now is 1.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev): -23.5460 -9.0372 -9.0372 -9.0372 -0.7522 1.7757 highest occupied, lowest unoccupied level (ev): -9.0372 -0.7522 ! total energy = -40.13459740 Ry Harris-Foulkes estimate = -40.13459712 Ry estimated scf accuracy < 0.00000017 Ry total all-electron energy = -148.934751 Ry The total energy is the sum of the following terms: one-electron contribution = -38.76759016 Ry hartree contribution = 20.83143290 Ry xc contribution = -6.33183223 Ry ewald contribution = -6.60220143 Ry one-center paw contrib. = -9.26440648 Ry convergence has been achieved in 3 iterations Writing output data file pwscf.save init_run : 0.79s CPU 0.68s WALL ( 1 calls) electrons : 1.47s CPU 0.92s WALL ( 1 calls) Called by init_run: wfcinit : 0.04s CPU 0.03s WALL ( 1 calls) potinit : 0.09s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 0.51s CPU 0.49s WALL ( 4 calls) sum_band : 0.52s CPU 0.24s WALL ( 4 calls) v_of_rho : 0.17s CPU 0.06s WALL ( 4 calls) newd : 0.32s CPU 0.10s WALL ( 4 calls) PAW_pot : 0.06s CPU 0.02s WALL ( 4 calls) mix_rho : 0.02s CPU 0.02s WALL ( 4 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.01s WALL ( 9 calls) regterg : 0.49s CPU 0.49s WALL ( 4 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 4 calls) addusdens : 0.32s CPU 0.11s WALL ( 4 calls) Called by *egterg: h_psi : 0.46s CPU 0.46s WALL ( 33 calls) s_psi : 0.00s CPU 0.00s WALL ( 33 calls) g_psi : 0.00s CPU 0.00s WALL ( 28 calls) rdiaghg : 0.00s CPU 0.00s WALL ( 31 calls) Called by h_psi: h_psi:pot : 0.46s CPU 0.46s WALL ( 33 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 33 calls) vloc_psi : 0.45s CPU 0.45s WALL ( 33 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 33 calls) General routines calbec : 0.02s CPU 0.01s WALL ( 37 calls) fft : 0.21s CPU 0.19s WALL ( 26 calls) fftw : 0.48s CPU 0.45s WALL ( 118 calls) davcio : 0.00s CPU 0.00s WALL ( 1 calls) PWSCF : 2.40s CPU 1.76s WALL This run was terminated on: 23:52:36 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=