Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10: 1:27 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 Reading input from atom-lsda.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 file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized gamma-point specific algorithms are used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1597 793 193 47833 16879 2103 bravais-lattice index = 1 lattice parameter (alat) = 10.0000 a.u. unit-cell volume = 1000.0000 (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 = 25.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.2500 number of iterations used = 8 plain mixing Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0) celldm(1)= 10.000000 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) = ( 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 O read from file: /home/giannozz/trunk/espresso/test-suite/..//pseudo/O.pz-rrkjus.UPF MD5 check sum: 24fb942a68ef5d262e498166c462ef4a Pseudo is Ultrasoft, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1269 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 15.99994 O ( 1.00) Starting magnetic structure atomic species magnetization O 0.000 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 = 1.0000000 Dense grid: 23917 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 8440 G-vectors FFT dimensions: ( 32, 32, 32) Occupations read from input Spin-up 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 Spin-down 1.0000 0.3333 0.3333 0.3333 0.0000 0.0000 Estimated max dynamical RAM per process > 44.22 MB Generating pointlists ... new r_m : 0.4125 (alat units) 4.1250 (a.u.) for type 1 Initial potential from superposition of free atoms starting charge 6.00000, renormalised to 6.00000 negative rho (up, down): 5.210E-06 5.210E-06 Starting wfc are 4 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 0.7 secs per-process dynamical memory: 17.9 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 negative rho (up, down): 5.100E-06 3.581E-06 total cpu time spent up to now is 0.9 secs total energy = -31.33922025 Ry Harris-Foulkes estimate = -31.29443486 Ry estimated scf accuracy < 0.07324477 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 2 ecut= 25.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.22E-03, avg # of iterations = 1.0 negative rho (up, down): 5.365E-03 8.218E-03 total cpu time spent up to now is 1.0 secs total energy = -31.39998947 Ry Harris-Foulkes estimate = -31.33960662 Ry estimated scf accuracy < 0.04369024 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 3 ecut= 25.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 7.28E-04, avg # of iterations = 1.5 negative rho (up, down): 4.067E-03 5.846E-03 total cpu time spent up to now is 1.2 secs total energy = -31.40417466 Ry Harris-Foulkes estimate = -31.40393928 Ry estimated scf accuracy < 0.00032025 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 4 ecut= 25.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 5.34E-06, avg # of iterations = 7.0 negative rho (up, down): 3.134E-03 3.859E-03 total cpu time spent up to now is 1.4 secs total energy = -31.40453862 Ry Harris-Foulkes estimate = -31.40429094 Ry estimated scf accuracy < 0.00005384 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 5 ecut= 25.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 8.97E-07, avg # of iterations = 1.5 negative rho (up, down): 2.271E-03 2.501E-03 total cpu time spent up to now is 1.6 secs total energy = -31.40462010 Ry Harris-Foulkes estimate = -31.40455441 Ry estimated scf accuracy < 0.00001083 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 6 ecut= 25.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 1.81E-07, avg # of iterations = 2.0 negative rho (up, down): 1.520E-03 1.698E-03 total cpu time spent up to now is 1.8 secs total energy = -31.40464505 Ry Harris-Foulkes estimate = -31.40462256 Ry estimated scf accuracy < 0.00000267 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell iteration # 7 ecut= 25.00 Ry beta= 0.25 Davidson diagonalization with overlap ethr = 4.45E-08, avg # of iterations = 2.0 negative rho (up, down): 1.465E-05 2.309E-07 Magnetic moment per site: atom: 1 charge: 5.9925 magn: 1.9992 constr: 0.0000 total cpu time spent up to now is 2.0 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev): -24.3321 -9.6433 -9.6432 -9.6432 -0.4597 4.4805 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev): -21.1127 -6.6334 -6.6334 -6.6334 -0.3151 4.5500 highest occupied, lowest unoccupied level (ev): -6.6334 -0.4597 ! total energy = -31.40468356 Ry Harris-Foulkes estimate = -31.40464559 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -32.01483433 Ry hartree contribution = 17.23601599 Ry xc contribution = -6.41159421 Ry ewald contribution = -10.21427100 Ry total magnetization = 2.00 Bohr mag/cell absolute magnetization = 2.00 Bohr mag/cell convergence has been achieved in 7 iterations Writing output data file pwscf.save init_run : 0.60s CPU 0.60s WALL ( 1 calls) electrons : 1.31s CPU 1.33s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 0.16s CPU 0.16s WALL ( 7 calls) sum_band : 0.39s CPU 0.41s WALL ( 7 calls) v_of_rho : 0.45s CPU 0.46s WALL ( 8 calls) newd : 0.20s CPU 0.20s WALL ( 8 calls) mix_rho : 0.10s CPU 0.09s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 30 calls) regterg : 0.16s CPU 0.15s WALL ( 14 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 14 calls) addusdens : 0.23s CPU 0.23s WALL ( 7 calls) Called by *egterg: h_psi : 0.12s CPU 0.12s WALL ( 59 calls) s_psi : 0.00s CPU 0.00s WALL ( 59 calls) g_psi : 0.00s CPU 0.00s WALL ( 43 calls) rdiaghg : 0.02s CPU 0.01s WALL ( 57 calls) Called by h_psi: h_psi:pot : 0.12s CPU 0.12s WALL ( 59 calls) h_psi:calbec : 0.00s CPU 0.01s WALL ( 59 calls) vloc_psi : 0.12s CPU 0.11s WALL ( 59 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 59 calls) General routines calbec : 0.01s CPU 0.01s WALL ( 73 calls) fft : 0.32s CPU 0.35s WALL ( 125 calls) ffts : 0.02s CPU 0.02s WALL ( 30 calls) fftw : 0.12s CPU 0.11s WALL ( 300 calls) interpolate : 0.11s CPU 0.12s WALL ( 30 calls) PWSCF : 2.05s CPU 2.08s WALL This run was terminated on: 10: 1:29 12Jul2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=