Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:52:50 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-bfgs.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 2161 2161 547 65955 65955 8291 bravais-lattice index = 2 lattice parameter (alat) = 25.0000 a.u. unit-cell volume = 3906.2500 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 8 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) nstep = 50 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.pbe-kjpaw.UPF MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a 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 PseudoPot. # 2 for H read from file: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/H.pbe-kjpaw.UPF MD5 check sum: b6732a8c2b51919c45a22ac3ed50cb01 Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 16.00000 O( 1.00) H 1.00 1.00000 H( 1.00) Starting magnetic structure atomic species magnetization O 0.100 H -0.100 4 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 H tau( 1) = ( 0.0446536 -0.0583088 0.0000000 ) 2 H tau( 2) = ( 0.0446536 0.0583088 0.0000000 ) 3 O tau( 3) = ( -0.0005072 0.0000000 0.0000000 ) number of k points= 1 gaussian smearing, width (Ry)= 0.0050 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000 Dense grid: 32978 G-vectors FFT dimensions: ( 60, 60, 60) Estimated max dynamical RAM per process > 53.16MB Generating pointlists ... new r_m : 0.0304 (alat units) 0.7606 (a.u.) for type 1 new r_m : 0.0304 (alat units) 0.7606 (a.u.) for type 2 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.007358 Check: negative starting charge=(component2): -0.006806 starting charge 7.99999, renormalised to 8.00000 negative rho (up, down): 7.358E-03 6.806E-03 Starting wfc are 6 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 1.3 secs per-process dynamical memory: 46.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 negative rho (up, down): 1.201E-02 1.163E-02 total cpu time spent up to now is 2.0 secs total energy = -43.79412762 Ry Harris-Foulkes estimate = -44.11329505 Ry estimated scf accuracy < 0.43264624 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.12 Bohr mag/cell iteration # 2 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-03, avg # of iterations = 2.0 negative rho (up, down): 1.148E-02 1.124E-02 total cpu time spent up to now is 2.6 secs total energy = -43.87237975 Ry Harris-Foulkes estimate = -44.10508875 Ry estimated scf accuracy < 0.46810565 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.09 Bohr mag/cell iteration # 3 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-03, avg # of iterations = 2.0 negative rho (up, down): 1.344E-02 1.334E-02 total cpu time spent up to now is 3.1 secs total energy = -43.97647249 Ry Harris-Foulkes estimate = -43.97930853 Ry estimated scf accuracy < 0.00727078 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.06 Bohr mag/cell iteration # 4 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-05, avg # of iterations = 5.0 negative rho (up, down): 1.313E-02 1.306E-02 total cpu time spent up to now is 3.7 secs total energy = -43.97826561 Ry Harris-Foulkes estimate = -43.97848834 Ry estimated scf accuracy < 0.00060884 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 5 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap WARNING: 1 eigenvalues not converged in regterg c_bands: 1 eigenvalues not converged WARNING: 1 eigenvalues not converged in regterg c_bands: 1 eigenvalues not converged ethr = 7.61E-06, avg # of iterations = 20.0 negative rho (up, down): 1.300E-02 1.298E-02 total cpu time spent up to now is 4.6 secs total energy = -43.97828131 Ry Harris-Foulkes estimate = -43.97829820 Ry estimated scf accuracy < 0.00008017 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 6 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 16.0 negative rho (up, down): 1.302E-02 1.303E-02 total cpu time spent up to now is 5.3 secs total energy = -43.97829570 Ry Harris-Foulkes estimate = -43.97829380 Ry estimated scf accuracy < 0.00000197 Ry total magnetization = 0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell iteration # 7 ecut= 25.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-08, avg # of iterations = 2.0 negative rho (up, down): 1.303E-02 1.304E-02 Magnetic moment per site: atom: 1 charge: 0.4018 magn: -0.0000 constr: 0.0000 atom: 2 charge: 0.4018 magn: -0.0000 constr: 0.0000 atom: 3 charge: 1.9320 magn: 0.0001 constr: 0.0000 total cpu time spent up to now is 5.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 4146 PWs) bands (ev): -25.0561 -12.8491 -9.0708 -7.0269 -1.3048 0.6345 0.9066 1.4936 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 4146 PWs) bands (ev): -25.0554 -12.8491 -9.0704 -7.0268 -1.3048 0.6343 0.9064 1.4941 the Fermi energy is -5.0754 ev ! total energy = -43.97829667 Ry Harris-Foulkes estimate = -43.97829705 Ry estimated scf accuracy < 0.00000085 Ry total all-electron energy = -152.739043 Ry The total energy is the sum of the following terms: one-electron contribution = -58.59519928 Ry hartree contribution = 30.92266443 Ry xc contribution = -8.39920712 Ry ewald contribution = 2.01807976 Ry one-center paw contrib. = -9.92463446 Ry smearing contrib. (-TS) = -0.00000000 Ry total magnetization = -0.00 Bohr mag/cell absolute magnetization = 0.00 Bohr mag/cell convergence has been achieved in 7 iterations negative rho (up, down): 1.303E-02 1.304E-02 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = 0.00004444 0.00015653 0.00000000 atom 2 type 2 force = 0.00004444 -0.00015653 0.00000000 atom 3 type 1 force = -0.00008887 -0.00000000 0.00000000 Total force = 0.000247 Total SCF correction = 0.001241 SCF correction compared to forces is large: reduce conv_thr to get better values BFGS Geometry Optimization bfgs converged in 1 scf cycles and 0 bfgs steps (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) End of BFGS Geometry Optimization Final energy = -43.9782966694 Ry Begin final coordinates ATOMIC_POSITIONS (bohr) H 1.116339788 -1.457719099 0.000000000 H 1.116339788 1.457719099 0.000000000 O -0.012679577 0.000000000 0.000000000 End final coordinates Writing output data file pwscf.save init_run : 1.64s CPU 1.16s WALL ( 1 calls) electrons : 8.43s CPU 4.53s WALL ( 1 calls) forces : 0.58s CPU 0.29s WALL ( 1 calls) Called by init_run: wfcinit : 0.08s CPU 0.07s WALL ( 1 calls) potinit : 0.67s CPU 0.29s WALL ( 1 calls) Called by electrons: c_bands : 1.97s CPU 1.90s WALL ( 7 calls) sum_band : 1.52s CPU 0.67s WALL ( 7 calls) v_of_rho : 3.16s CPU 1.35s WALL ( 8 calls) newd : 0.68s CPU 0.23s WALL ( 8 calls) PAW_pot : 1.65s CPU 0.47s WALL ( 8 calls) mix_rho : 0.12s CPU 0.12s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.03s WALL ( 32 calls) regterg : 1.87s CPU 1.88s WALL ( 14 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 14 calls) addusdens : 0.82s CPU 0.29s WALL ( 7 calls) Called by *egterg: h_psi : 1.70s CPU 1.71s WALL ( 122 calls) s_psi : 0.02s CPU 0.02s WALL ( 122 calls) g_psi : 0.01s CPU 0.01s WALL ( 106 calls) rdiaghg : 0.01s CPU 0.01s WALL ( 120 calls) Called by h_psi: h_psi:pot : 1.70s CPU 1.70s WALL ( 122 calls) h_psi:calbec : 0.04s CPU 0.04s WALL ( 122 calls) vloc_psi : 1.64s CPU 1.64s WALL ( 122 calls) add_vuspsi : 0.02s CPU 0.02s WALL ( 122 calls) General routines calbec : 0.11s CPU 0.06s WALL ( 144 calls) fft : 1.14s CPU 1.04s WALL ( 215 calls) fftw : 1.80s CPU 1.65s WALL ( 542 calls) davcio : 0.00s CPU 0.00s WALL ( 2 calls) PWSCF : 10.82s CPU 6.20s WALL This run was terminated on: 23:52:57 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=