Program PWSCF v.4.1 starts on 9Sep2009 at 13: 1:10 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please acknowledge "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/wiki/index.php/Citing_Quantum-ESPRESSO 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 Waiting for input... gamma-point specific algorithms are used bravais-lattice index = 1 lattice parameter (a_0) = 12.0000 a.u. unit-cell volume = 1728.0000 (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 = 30.0000 Ry charge density cutoff = 120.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC (1434) nstep = 50 celldm(1)= 12.000000 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 a_0) 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/a_0) 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 O.pbe-paw_kj.UPF 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 H.pbe-paw_kj.UPF 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 1.00000 O( 1.00) H 1.00 1.00000 H( 1.00) 4 Sym.Ops. (no inversion) Cartesian axes site n. atom positions (a_0 units) 1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 H tau( 2) = ( 0.0833333 0.0833333 0.0833333 ) 3 H tau( 3) = ( -0.0833333 -0.0833333 0.0833333 ) number of k points= 1 cart. coord. in units 2pi/a_0 k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 G cutoff = 437.7075 ( 19201 G-vectors) FFT grid: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 2401, 8) NL pseudopotentials 0.44 Mb ( 2401, 12) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.15 Mb ( 19201) G-vector shells 0.00 Mb ( 368) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.59 Mb ( 2401, 32) Each subspace H/S matrix 0.01 Mb ( 32, 32) Each matrix 0.00 Mb ( 12, 8) Arrays for rho mixing 11.12 Mb ( 91125, 8) alpha, beta MT = 2.00000000000000 0.250000000000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.000894 starting charge 7.99999, renormalised to 8.00000 negative rho (up, down): 0.894E-03 0.000E+00 Starting wfc are 6 atomic + 2 random wfc total cpu time spent up to now is 3.86 secs per-process dynamical memory: 13.8 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 negative rho (up, down): 0.338E-02 0.000E+00 total cpu time spent up to now is 5.52 secs total energy = -43.77218253 Ry Harris-Foulkes estimate = -44.16045811 Ry estimated scf accuracy < 0.54657832 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-03, avg # of iterations = 2.0 negative rho (up, down): 0.359E-02 0.000E+00 total cpu time spent up to now is 6.91 secs total energy = -43.88191645 Ry Harris-Foulkes estimate = -44.11806658 Ry estimated scf accuracy < 0.50237397 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-03, avg # of iterations = 2.0 negative rho (up, down): 0.633E-02 0.000E+00 total cpu time spent up to now is 8.28 secs total energy = -43.98499459 Ry Harris-Foulkes estimate = -43.98782715 Ry estimated scf accuracy < 0.00620382 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-05, avg # of iterations = 6.0 negative rho (up, down): 0.586E-02 0.000E+00 total cpu time spent up to now is 9.95 secs total energy = -43.98708588 Ry Harris-Foulkes estimate = -43.98733576 Ry estimated scf accuracy < 0.00065672 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-06, avg # of iterations = 19.0 negative rho (up, down): 0.575E-02 0.000E+00 total cpu time spent up to now is 11.97 secs total energy = -43.98709727 Ry Harris-Foulkes estimate = -43.98712857 Ry estimated scf accuracy < 0.00007298 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-07, avg # of iterations = 3.0 negative rho (up, down): 0.576E-02 0.000E+00 total cpu time spent up to now is 13.46 secs total energy = -43.98710728 Ry Harris-Foulkes estimate = -43.98710790 Ry estimated scf accuracy < 0.00000106 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 3.0 negative rho (up, down): 0.577E-02 0.000E+00 total cpu time spent up to now is 14.77 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -25.7672 -13.8205 -9.0550 -7.2703 -1.3179 1.9475 2.1709 2.6837 highest occupied, lowest unoccupied level (ev): -7.2703 -1.3179 ! total energy = -43.98710793 Ry Harris-Foulkes estimate = -43.98710793 Ry estimated scf accuracy < 0.00000010 Ry total all-electron energy = -152.747854 Ry The total energy is the sum of the following terms: one-electron contribution = -83.31896434 Ry hartree contribution = 43.20191025 Ry xc contribution = -8.51957682 Ry ewald contribution = 14.56351319 Ry one-center paw contrib. = -9.91399021 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.577E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.15846254 atom 2 type 2 force = 0.07173599 0.07173599 0.07923127 atom 3 type 2 force = -0.07173599 -0.07173599 0.07923127 Total force = 0.182042 Total SCF correction = 0.000057 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -43.9871079269 Ry new trust radius = 0.5000000000 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.197031102 1.197031102 1.217617761 H -1.197031102 -1.197031102 1.217617761 Writing output data file H2O.save Check: negative starting charge= -0.000894 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000881 negative rho (up, down): 0.259E-02 0.000E+00 total cpu time spent up to now is 16.69 secs per-process dynamical memory: 14.3 Mb alpha, beta MT = 2.00000000000000 0.250000000000000 Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 16.0 negative rho (up, down): 0.264E-02 0.000E+00 total cpu time spent up to now is 19.26 secs total energy = -43.91438547 Ry Harris-Foulkes estimate = -43.97289526 Ry estimated scf accuracy < 0.08852763 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 2.0 negative rho (up, down): 0.279E-02 0.000E+00 total cpu time spent up to now is 20.64 secs total energy = -43.92838243 Ry Harris-Foulkes estimate = -43.98898873 Ry estimated scf accuracy < 0.14246404 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 2.0 negative rho (up, down): 0.341E-02 0.000E+00 total cpu time spent up to now is 22.01 secs total energy = -43.95349605 Ry Harris-Foulkes estimate = -43.95347814 Ry estimated scf accuracy < 0.00039450 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-06, avg # of iterations = 3.0 negative rho (up, down): 0.340E-02 0.000E+00 total cpu time spent up to now is 23.52 secs total energy = -43.95369745 Ry Harris-Foulkes estimate = -43.95371853 Ry estimated scf accuracy < 0.00005790 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-07, avg # of iterations = 2.0 negative rho (up, down): 0.340E-02 0.000E+00 total cpu time spent up to now is 24.89 secs total energy = -43.95370791 Ry Harris-Foulkes estimate = -43.95370756 Ry estimated scf accuracy < 0.00000061 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-09, avg # of iterations = 3.0 negative rho (up, down): 0.340E-02 0.000E+00 total cpu time spent up to now is 26.37 secs total energy = -43.95370819 Ry Harris-Foulkes estimate = -43.95370841 Ry estimated scf accuracy < 0.00000047 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-09, avg # of iterations = 2.0 negative rho (up, down): 0.340E-02 0.000E+00 total cpu time spent up to now is 27.65 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -23.8796 -12.0801 -8.8297 -6.8742 -1.8143 0.9126 1.5218 2.5163 highest occupied, lowest unoccupied level (ev): -6.8742 -1.8143 ! total energy = -43.95370828 Ry Harris-Foulkes estimate = -43.95370828 Ry estimated scf accuracy < 2.4E-09 Ry total all-electron energy = -152.714454 Ry The total energy is the sum of the following terms: one-electron contribution = -79.17754475 Ry hartree contribution = 41.26150033 Ry xc contribution = -8.20358627 Ry ewald contribution = 12.10000619 Ry one-center paw contrib. = -9.93408378 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.340E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.15227201 atom 2 type 2 force = -0.10069537 -0.10069537 -0.07613600 atom 3 type 2 force = 0.10069537 0.10069537 -0.07613600 Total force = 0.228367 Total SCF correction = 0.000019 number of scf cycles = 2 number of bfgs steps = 1 energy old = -43.9871079269 Ry energy new = -43.9537082764 Ry CASE: energy _new > energy _old new trust radius = 0.2112428639 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.083242828 1.083242828 1.091940398 H -1.083242828 -1.083242828 1.091940398 Writing output data file H2O.save Check: negative starting charge= -0.000881 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000867 negative rho (up, down): 0.541E-02 0.000E+00 total cpu time spent up to now is 29.58 secs per-process dynamical memory: 14.3 Mb alpha, beta MT = 2.00000000000000 0.250000000000000 Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.0 negative rho (up, down): 0.462E-02 0.000E+00 total cpu time spent up to now is 31.80 secs total energy = -43.99045027 Ry Harris-Foulkes estimate = -44.00211356 Ry estimated scf accuracy < 0.01865026 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-04, avg # of iterations = 2.0 negative rho (up, down): 0.457E-02 0.000E+00 total cpu time spent up to now is 33.20 secs total energy = -43.99363596 Ry Harris-Foulkes estimate = -44.00308280 Ry estimated scf accuracy < 0.02055556 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-04, avg # of iterations = 2.0 negative rho (up, down): 0.460E-02 0.000E+00 total cpu time spent up to now is 34.57 secs total energy = -43.99774309 Ry Harris-Foulkes estimate = -43.99775106 Ry estimated scf accuracy < 0.00014011 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-06, avg # of iterations = 3.0 negative rho (up, down): 0.463E-02 0.000E+00 total cpu time spent up to now is 36.07 secs total energy = -43.99780416 Ry Harris-Foulkes estimate = -43.99780646 Ry estimated scf accuracy < 0.00000687 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-08, avg # of iterations = 2.0 negative rho (up, down): 0.464E-02 0.000E+00 total cpu time spent up to now is 37.47 secs total energy = -43.99780510 Ry Harris-Foulkes estimate = -43.99780507 Ry estimated scf accuracy < 0.00000041 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-09, avg # of iterations = 3.0 negative rho (up, down): 0.464E-02 0.000E+00 total cpu time spent up to now is 38.96 secs total energy = -43.99780529 Ry Harris-Foulkes estimate = -43.99780538 Ry estimated scf accuracy < 0.00000022 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-09, avg # of iterations = 2.0 negative rho (up, down): 0.464E-02 0.000E+00 total cpu time spent up to now is 40.26 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -24.8656 -13.0201 -8.9482 -7.0836 -1.4732 1.6178 1.9526 2.6002 highest occupied, lowest unoccupied level (ev): -7.0836 -1.4732 ! total energy = -43.99780532 Ry Harris-Foulkes estimate = -43.99780532 Ry estimated scf accuracy < 1.5E-09 Ry total all-electron energy = -152.758552 Ry The total energy is the sum of the following terms: one-electron contribution = -81.43489896 Ry hartree contribution = 42.32176855 Ry xc contribution = -8.37232574 Ry ewald contribution = 13.41013119 Ry one-center paw contrib. = -9.92248036 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.464E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.02471904 atom 2 type 2 force = -0.02999501 -0.02999501 -0.01235952 atom 3 type 2 force = 0.02999501 0.02999501 -0.01235952 Total force = 0.062485 Total SCF correction = 0.000013 number of scf cycles = 3 number of bfgs steps = 1 energy old = -43.9871079269 Ry energy new = -43.9978053203 Ry CASE: energy _new < energy _old new trust radius = 0.0524016675 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.058384186 1.058384186 1.080233000 H -1.058384186 -1.058384186 1.080233000 Writing output data file H2O.save Check: negative starting charge= -0.000867 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000866 negative rho (up, down): 0.492E-02 0.000E+00 total cpu time spent up to now is 42.21 secs per-process dynamical memory: 14.3 Mb alpha, beta MT = 2.00000000000000 0.250000000000000 Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 0.495E-02 0.000E+00 total cpu time spent up to now is 44.02 secs total energy = -43.99962207 Ry Harris-Foulkes estimate = -44.00007631 Ry estimated scf accuracy < 0.00072762 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-06, avg # of iterations = 2.0 negative rho (up, down): 0.495E-02 0.000E+00 total cpu time spent up to now is 45.42 secs total energy = -43.99975251 Ry Harris-Foulkes estimate = -44.00008799 Ry estimated scf accuracy < 0.00071465 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.93E-06, avg # of iterations = 2.0 negative rho (up, down): 0.493E-02 0.000E+00 total cpu time spent up to now is 46.80 secs total energy = -43.99989773 Ry Harris-Foulkes estimate = -43.99989830 Ry estimated scf accuracy < 0.00000577 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-08, avg # of iterations = 3.0 negative rho (up, down): 0.494E-02 0.000E+00 total cpu time spent up to now is 48.25 secs total energy = -43.99989997 Ry Harris-Foulkes estimate = -43.99990005 Ry estimated scf accuracy < 0.00000027 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-09, avg # of iterations = 2.0 negative rho (up, down): 0.494E-02 0.000E+00 total cpu time spent up to now is 49.50 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -25.0792 -13.1668 -9.0093 -7.1296 -1.4317 1.7099 2.0116 2.6199 highest occupied, lowest unoccupied level (ev): -7.1296 -1.4317 ! total energy = -43.99990003 Ry Harris-Foulkes estimate = -43.99990002 Ry estimated scf accuracy < 5.9E-09 Ry total all-electron energy = -152.760646 Ry The total energy is the sum of the following terms: one-electron contribution = -81.86649040 Ry hartree contribution = 42.52295324 Ry xc contribution = -8.40556219 Ry ewald contribution = 13.67005837 Ry one-center paw contrib. = -9.92085905 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.494E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.00719291 atom 2 type 2 force = -0.00957301 -0.00957301 0.00359645 atom 3 type 2 force = 0.00957301 0.00957301 0.00359645 Total force = 0.019810 Total SCF correction = 0.000023 number of scf cycles = 4 number of bfgs steps = 2 energy old = -43.9978053203 Ry energy new = -43.9999000278 Ry CASE: energy _new < energy _old new trust radius = 0.0260997366 bohr new conv_thr = 0.0000000957 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.045817889 1.045817889 1.085210397 H -1.045817889 -1.045817889 1.085210397 Writing output data file H2O.save Check: negative starting charge= -0.000866 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000862 negative rho (up, down): 0.503E-02 0.000E+00 total cpu time spent up to now is 51.45 secs per-process dynamical memory: 14.3 Mb alpha, beta MT = 2.00000000000000 0.250000000000000 Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 0.503E-02 0.000E+00 total cpu time spent up to now is 53.17 secs total energy = -44.00020963 Ry Harris-Foulkes estimate = -44.00024532 Ry estimated scf accuracy < 0.00007040 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-07, avg # of iterations = 2.0 negative rho (up, down): 0.502E-02 0.000E+00 total cpu time spent up to now is 54.57 secs total energy = -44.00022061 Ry Harris-Foulkes estimate = -44.00024520 Ry estimated scf accuracy < 0.00005053 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-07, avg # of iterations = 2.0 negative rho (up, down): 0.502E-02 0.000E+00 total cpu time spent up to now is 55.94 secs total energy = -44.00023210 Ry Harris-Foulkes estimate = -44.00023233 Ry estimated scf accuracy < 0.00000151 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 2.0 negative rho (up, down): 0.502E-02 0.000E+00 total cpu time spent up to now is 57.24 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -25.1637 -13.1841 -9.0630 -7.1487 -1.4193 1.7389 2.0259 2.6321 highest occupied, lowest unoccupied level (ev): -7.1487 -1.4193 ! total energy = -44.00023243 Ry Harris-Foulkes estimate = -44.00023242 Ry estimated scf accuracy < 0.00000002 Ry total all-electron energy = -152.760979 Ry The total energy is the sum of the following terms: one-electron contribution = -82.01198072 Ry hartree contribution = 42.59005175 Ry xc contribution = -8.41679242 Ry ewald contribution = 13.75917544 Ry one-center paw contrib. = -9.92068648 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.502E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.01654402 atom 2 type 2 force = -0.00126626 -0.00126626 0.00827201 atom 3 type 2 force = 0.00126626 0.00126626 0.00827201 Total force = 0.011969 Total SCF correction = 0.000051 number of scf cycles = 5 number of bfgs steps = 3 energy old = -43.9999000278 Ry energy new = -44.0002324316 Ry CASE: energy _new < energy _old new trust radius = 0.0246025681 bohr new conv_thr = 0.0000000332 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.037733756 1.037733756 1.098322863 H -1.037733756 -1.037733756 1.098322863 Writing output data file H2O.save Check: negative starting charge= -0.000862 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000857 negative rho (up, down): 0.504E-02 0.000E+00 total cpu time spent up to now is 59.18 secs per-process dynamical memory: 14.3 Mb alpha, beta MT = 2.00000000000000 0.250000000000000 Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 negative rho (up, down): 0.502E-02 0.000E+00 total cpu time spent up to now is 60.78 secs total energy = -44.00043366 Ry Harris-Foulkes estimate = -44.00042963 Ry estimated scf accuracy < 0.00001091 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 1.0 negative rho (up, down): 0.501E-02 0.000E+00 total cpu time spent up to now is 62.07 secs total energy = -44.00043481 Ry Harris-Foulkes estimate = -44.00043431 Ry estimated scf accuracy < 0.00000104 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 2.0 negative rho (up, down): 0.501E-02 0.000E+00 total cpu time spent up to now is 63.42 secs total energy = -44.00043494 Ry Harris-Foulkes estimate = -44.00043498 Ry estimated scf accuracy < 0.00000015 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-09, avg # of iterations = 2.0 negative rho (up, down): 0.501E-02 0.000E+00 total cpu time spent up to now is 64.71 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -25.1927 -13.1415 -9.1175 -7.1562 -1.4184 1.7427 2.0218 2.6413 highest occupied, lowest unoccupied level (ev): -7.1562 -1.4184 ! total energy = -44.00043497 Ry Harris-Foulkes estimate = -44.00043498 Ry estimated scf accuracy < 0.00000001 Ry total all-electron energy = -152.761181 Ry The total energy is the sum of the following terms: one-electron contribution = -82.03439403 Ry hartree contribution = 42.59928336 Ry xc contribution = -8.41843196 Ry ewald contribution = 13.77428188 Ry one-center paw contrib. = -9.92117422 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.501E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.01464789 atom 2 type 2 force = 0.00143989 0.00143989 0.00732394 atom 3 type 2 force = -0.00143989 -0.00143989 0.00732394 Total force = 0.010751 Total SCF correction = 0.000041 number of scf cycles = 6 number of bfgs steps = 4 energy old = -44.0002324316 Ry energy new = -44.0004349672 Ry CASE: energy _new < energy _old new trust radius = 0.0738077042 bohr new conv_thr = 0.0000000203 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.020733627 1.020733627 1.144645425 H -1.020733627 -1.020733627 1.144645425 Writing output data file H2O.save Check: negative starting charge= -0.000857 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000847 negative rho (up, down): 0.495E-02 0.000E+00 total cpu time spent up to now is 66.67 secs per-process dynamical memory: 14.3 Mb alpha, beta MT = 2.00000000000000 0.250000000000000 Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 negative rho (up, down): 0.488E-02 0.000E+00 total cpu time spent up to now is 68.49 secs total energy = -44.00047329 Ry Harris-Foulkes estimate = -44.00052194 Ry estimated scf accuracy < 0.00021511 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-06, avg # of iterations = 2.0 negative rho (up, down): 0.489E-02 0.000E+00 total cpu time spent up to now is 69.89 secs total energy = -44.00049803 Ry Harris-Foulkes estimate = -44.00056979 Ry estimated scf accuracy < 0.00015472 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-06, avg # of iterations = 2.0 negative rho (up, down): 0.490E-02 0.000E+00 total cpu time spent up to now is 71.25 secs total energy = -44.00053468 Ry Harris-Foulkes estimate = -44.00053421 Ry estimated scf accuracy < 0.00000719 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-08, avg # of iterations = 2.0 negative rho (up, down): 0.490E-02 0.000E+00 total cpu time spent up to now is 72.61 secs total energy = -44.00053565 Ry Harris-Foulkes estimate = -44.00053570 Ry estimated scf accuracy < 0.00000012 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-09, avg # of iterations = 3.0 negative rho (up, down): 0.490E-02 0.000E+00 total cpu time spent up to now is 73.95 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -25.2000 -12.9452 -9.2688 -7.1622 -1.4310 1.7217 1.9876 2.6627 highest occupied, lowest unoccupied level (ev): -7.1622 -1.4310 ! total energy = -44.00053573 Ry Harris-Foulkes estimate = -44.00053574 Ry estimated scf accuracy < 0.00000001 Ry total all-electron energy = -152.761282 Ry The total energy is the sum of the following terms: one-electron contribution = -81.93646438 Ry hartree contribution = 42.54953424 Ry xc contribution = -8.41037892 Ry ewald contribution = 13.72005664 Ry one-center paw contrib. = -9.92328331 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.490E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00581085 atom 2 type 2 force = 0.00189347 0.00189347 -0.00290542 atom 3 type 2 force = -0.00189347 -0.00189347 -0.00290542 Total force = 0.005588 Total SCF correction = 0.000035 number of scf cycles = 7 number of bfgs steps = 5 energy old = -44.0004349672 Ry energy new = -44.0005357253 Ry CASE: energy _new < energy _old new trust radius = 0.1623769493 bohr new conv_thr = 0.0000000101 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.064698978 1.064698978 1.048119612 H -1.064698978 -1.064698978 1.048119612 Writing output data file H2O.save Check: negative starting charge= -0.000847 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000871 negative rho (up, down): 0.466E-02 0.000E+00 total cpu time spent up to now is 75.90 secs per-process dynamical memory: 14.3 Mb alpha, beta MT = 2.00000000000000 0.250000000000000 Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 10.0 negative rho (up, down): 0.484E-02 0.000E+00 total cpu time spent up to now is 77.95 secs total energy = -43.99903021 Ry Harris-Foulkes estimate = -43.99901617 Ry estimated scf accuracy < 0.00066353 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-06, avg # of iterations = 2.0 negative rho (up, down): 0.491E-02 0.000E+00 total cpu time spent up to now is 79.32 secs total energy = -43.99908232 Ry Harris-Foulkes estimate = -43.99922567 Ry estimated scf accuracy < 0.00032383 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-06, avg # of iterations = 2.0 negative rho (up, down): 0.503E-02 0.000E+00 total cpu time spent up to now is 80.69 secs total energy = -43.99916988 Ry Harris-Foulkes estimate = -43.99917463 Ry estimated scf accuracy < 0.00004252 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-07, avg # of iterations = 3.0 negative rho (up, down): 0.503E-02 0.000E+00 total cpu time spent up to now is 82.12 secs total energy = -43.99917539 Ry Harris-Foulkes estimate = -43.99917552 Ry estimated scf accuracy < 0.00000040 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-09, avg # of iterations = 3.0 negative rho (up, down): 0.503E-02 0.000E+00 total cpu time spent up to now is 83.58 secs total energy = -43.99917574 Ry Harris-Foulkes estimate = -43.99917577 Ry estimated scf accuracy < 0.00000008 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-09, avg # of iterations = 2.0 negative rho (up, down): 0.503E-02 0.000E+00 total cpu time spent up to now is 84.84 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -25.1094 -13.3105 -8.9239 -7.1329 -1.4184 1.7360 2.0382 2.6102 highest occupied, lowest unoccupied level (ev): -7.1329 -1.4184 ! total energy = -43.99917575 Ry Harris-Foulkes estimate = -43.99917575 Ry estimated scf accuracy < 3.2E-09 Ry total all-electron energy = -152.759922 Ry The total energy is the sum of the following terms: one-electron contribution = -81.99595285 Ry hartree contribution = 42.58557766 Ry xc contribution = -8.41568557 Ry ewald contribution = 13.74607567 Ry one-center paw contrib. = -9.91919066 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.503E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.02539217 atom 2 type 2 force = -0.00600984 -0.00600984 0.01269609 atom 3 type 2 force = 0.00600984 0.00600984 0.01269609 Total force = 0.021607 Total SCF correction = 0.000020 number of scf cycles = 8 number of bfgs steps = 6 energy old = -44.0005357253 Ry energy new = -43.9991757541 Ry CASE: energy _new > energy _old new trust radius = 0.0651047832 bohr new conv_thr = 0.0000000101 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.038361465 1.038361465 1.105943552 H -1.038361465 -1.038361465 1.105943552 Writing output data file H2O.save Check: negative starting charge= -0.000871 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000856 negative rho (up, down): 0.503E-02 0.000E+00 total cpu time spent up to now is 86.80 secs per-process dynamical memory: 14.3 Mb alpha, beta MT = 2.00000000000000 0.250000000000000 Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 6.0 negative rho (up, down): 0.495E-02 0.000E+00 total cpu time spent up to now is 88.64 secs total energy = -44.00047713 Ry Harris-Foulkes estimate = -44.00045727 Ry estimated scf accuracy < 0.00022281 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-06, avg # of iterations = 2.0 negative rho (up, down): 0.495E-02 0.000E+00 total cpu time spent up to now is 90.01 secs total energy = -44.00049319 Ry Harris-Foulkes estimate = -44.00053244 Ry estimated scf accuracy < 0.00009191 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 2.0 negative rho (up, down): 0.497E-02 0.000E+00 total cpu time spent up to now is 91.38 secs total energy = -44.00051881 Ry Harris-Foulkes estimate = -44.00052164 Ry estimated scf accuracy < 0.00001692 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-07, avg # of iterations = 2.0 negative rho (up, down): 0.497E-02 0.000E+00 total cpu time spent up to now is 92.78 secs total energy = -44.00052128 Ry Harris-Foulkes estimate = -44.00052129 Ry estimated scf accuracy < 0.00000005 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-10, avg # of iterations = 3.0 negative rho (up, down): 0.497E-02 0.000E+00 total cpu time spent up to now is 94.27 secs total energy = -44.00052134 Ry Harris-Foulkes estimate = -44.00052135 Ry estimated scf accuracy < 0.00000002 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-10, avg # of iterations = 2.0 negative rho (up, down): 0.497E-02 0.000E+00 total cpu time spent up to now is 95.56 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -25.1676 -13.0988 -9.1299 -7.1513 -1.4245 1.7297 2.0124 2.6411 highest occupied, lowest unoccupied level (ev): -7.1513 -1.4245 ! total energy = -44.00052134 Ry Harris-Foulkes estimate = -44.00052134 Ry estimated scf accuracy < 2.5E-10 Ry total all-electron energy = -152.761268 Ry The total energy is the sum of the following terms: one-electron contribution = -81.97035798 Ry hartree contribution = 42.56861924 Ry xc contribution = -8.41336500 Ry ewald contribution = 13.73622752 Ry one-center paw contrib. = -9.92164512 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.497E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.00768545 atom 2 type 2 force = -0.00111697 -0.00111697 0.00384273 atom 3 type 2 force = 0.00111697 0.00111697 0.00384273 Total force = 0.005876 Total SCF correction = 0.000005 number of scf cycles = 9 number of bfgs steps = 6 energy old = -44.0005357253 Ry energy new = -44.0005213407 Ry CASE: energy _new > energy _old new trust radius = 0.0324675536 bohr new conv_thr = 0.0000000101 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.029524575 1.029524575 1.125344921 H -1.029524575 -1.029524575 1.125344921 Writing output data file H2O.save Check: negative starting charge= -0.000856 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000850 negative rho (up, down): 0.496E-02 0.000E+00 total cpu time spent up to now is 97.54 secs per-process dynamical memory: 14.3 Mb alpha, beta MT = 2.00000000000000 0.250000000000000 Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 0.494E-02 0.000E+00 total cpu time spent up to now is 99.26 secs total energy = -44.00061498 Ry Harris-Foulkes estimate = -44.00061384 Ry estimated scf accuracy < 0.00002692 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-07, avg # of iterations = 2.0 negative rho (up, down): 0.493E-02 0.000E+00 total cpu time spent up to now is 100.62 secs total energy = -44.00061739 Ry Harris-Foulkes estimate = -44.00062238 Ry estimated scf accuracy < 0.00001147 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 2.0 negative rho (up, down): 0.493E-02 0.000E+00 total cpu time spent up to now is 101.98 secs total energy = -44.00062057 Ry Harris-Foulkes estimate = -44.00062079 Ry estimated scf accuracy < 0.00000179 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-08, avg # of iterations = 2.0 negative rho (up, down): 0.493E-02 0.000E+00 total cpu time spent up to now is 103.25 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -25.1842 -13.0227 -9.1992 -7.1566 -1.4272 1.7263 2.0010 2.6525 highest occupied, lowest unoccupied level (ev): -7.1566 -1.4272 ! total energy = -44.00062082 Ry Harris-Foulkes estimate = -44.00062082 Ry estimated scf accuracy < 7.6E-09 Ry total all-electron energy = -152.761367 Ry The total energy is the sum of the following terms: one-electron contribution = -81.95441903 Ry hartree contribution = 42.55908179 Ry xc contribution = -8.41188651 Ry ewald contribution = 13.72906843 Ry one-center paw contrib. = -9.92246550 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.493E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.00101081 atom 2 type 2 force = 0.00044166 0.00044166 0.00050541 atom 3 type 2 force = -0.00044166 -0.00044166 0.00050541 Total force = 0.001136 Total SCF correction = 0.000036 bfgs converged in 10 scf cycles and 6 bfgs steps (criteria: energy < 0.10E-03, force < 0.10E-02) End of BFGS Geometry Optimization Final energy = -44.0006208221 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.029524575 1.029524575 1.125344921 H -1.029524575 -1.029524575 1.125344921 Writing output data file H2O.save PWSCF : 1m44.16s CPU time, 1m55.41s wall time init_run : 3.08s CPU electrons : 81.83s CPU ( 10 calls, 8.183 s avg) update_pot : 8.00s CPU ( 9 calls, 0.889 s avg) forces : 7.18s CPU ( 10 calls, 0.718 s avg) Called by init_run: wfcinit : 0.14s CPU potinit : 0.75s CPU Called by electrons: c_bands : 24.40s CPU ( 55 calls, 0.444 s avg) sum_band : 13.01s CPU ( 55 calls, 0.237 s avg) v_of_rho : 23.64s CPU ( 65 calls, 0.364 s avg) newd : 8.29s CPU ( 65 calls, 0.128 s avg) mix_rho : 3.14s CPU ( 55 calls, 0.057 s avg) Called by c_bands: init_us_2 : 0.40s CPU ( 111 calls, 0.004 s avg) regterg : 24.03s CPU ( 55 calls, 0.437 s avg) Called by *egterg: h_psi : 22.55s CPU ( 249 calls, 0.091 s avg) s_psi : 0.13s CPU ( 249 calls, 0.001 s avg) g_psi : 0.28s CPU ( 193 calls, 0.001 s avg) rdiaghg : 0.14s CPU ( 239 calls, 0.001 s avg) Called by h_psi: add_vuspsi : 0.13s CPU ( 249 calls, 0.001 s avg) General routines calbec : 0.29s CPU ( 344 calls, 0.001 s avg) cft3 : 20.46s CPU ( 909 calls, 0.023 s avg) cft3s : 23.31s CPU ( 1664 calls, 0.014 s avg) davcio : 0.00s CPU ( 55 calls, 0.000 s avg) PAW routines PAW_pot : 14.25s CPU ( 65 calls, 0.219 s avg) PAW_ddot : 1.37s CPU ( 318 calls, 0.004 s avg) PAW_symme : 0.00s CPU ( 56 calls, 0.000 s avg)