Program PWSCF v.4.1 starts on 9Sep2009 at 13:26:38 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) = 24.0000 a.u. unit-cell volume = 13824.0000 (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)= 24.000000 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) = ( 0.0416667 0.0416667 0.0416667 ) 3 H tau( 3) = ( -0.0416667 -0.0416667 0.0416667 ) 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 = 1750.8301 ( 153598 G-vectors) FFT grid: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.34 Mb ( 19201, 8) NL pseudopotentials 3.52 Mb ( 19201, 12) Each V/rho on FFT grid 11.12 Mb ( 729000) Each G-vector array 1.17 Mb ( 153598) G-vector shells 0.01 Mb ( 1463) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.69 Mb ( 19201, 32) Each subspace H/S matrix 0.01 Mb ( 32, 32) Each matrix 0.00 Mb ( 12, 8) Arrays for rho mixing 88.99 Mb ( 729000, 8) alpha, beta MT = 2.00000000000000 0.250000000000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.010725 starting charge 7.99999, renormalised to 8.00000 negative rho (up, down): 0.107E-01 0.000E+00 Starting wfc are 6 atomic + 2 random wfc total cpu time spent up to now is 12.02 secs per-process dynamical memory: 84.7 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 negative rho (up, down): 0.190E-01 0.000E+00 total cpu time spent up to now is 24.81 secs total energy = -43.77144546 Ry Harris-Foulkes estimate = -44.16200212 Ry estimated scf accuracy < 0.55409225 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-03, avg # of iterations = 2.0 negative rho (up, down): 0.210E-01 0.000E+00 total cpu time spent up to now is 34.82 secs total energy = -43.87793698 Ry Harris-Foulkes estimate = -44.12617416 Ry estimated scf accuracy < 0.53130329 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-03, avg # of iterations = 2.0 negative rho (up, down): 0.259E-01 0.000E+00 total cpu time spent up to now is 44.67 secs total energy = -43.98671595 Ry Harris-Foulkes estimate = -43.98987893 Ry estimated scf accuracy < 0.00674668 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-05, avg # of iterations = 9.0 negative rho (up, down): 0.250E-01 0.000E+00 total cpu time spent up to now is 58.39 secs total energy = -43.98879556 Ry Harris-Foulkes estimate = -43.98911588 Ry estimated scf accuracy < 0.00081763 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 7.0 negative rho (up, down): 0.248E-01 0.000E+00 total cpu time spent up to now is 69.73 secs total energy = -43.98882465 Ry Harris-Foulkes estimate = -43.98884940 Ry estimated scf accuracy < 0.00005811 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-07, avg # of iterations = 4.0 negative rho (up, down): 0.248E-01 0.000E+00 total cpu time spent up to now is 80.57 secs total energy = -43.98883513 Ry Harris-Foulkes estimate = -43.98883623 Ry estimated scf accuracy < 0.00000252 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-08, avg # of iterations = 2.0 negative rho (up, down): 0.249E-01 0.000E+00 total cpu time spent up to now is 89.91 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev): -25.8229 -13.8729 -9.1115 -7.3308 -1.0511 -0.2415 0.0678 0.2276 highest occupied, lowest unoccupied level (ev): -7.3308 -1.0511 ! total energy = -43.98883568 Ry Harris-Foulkes estimate = -43.98883568 Ry estimated scf accuracy < 0.00000002 Ry total all-electron energy = -152.749582 Ry The total energy is the sum of the following terms: one-electron contribution = -83.29381169 Ry hartree contribution = 43.17017673 Ry xc contribution = -8.51453545 Ry ewald contribution = 14.56351319 Ry one-center paw contrib. = -9.91417845 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.249E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.15917886 atom 2 type 2 force = 0.07230562 0.07230562 0.07958943 atom 3 type 2 force = -0.07230562 -0.07230562 0.07958943 Total force = 0.183252 Total SCF correction = 0.000016 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -43.9888356752 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 1.197284460 1.197284460 1.217158199 H -1.197284460 -1.197284460 1.217158199 Writing output data file H2O.save Check: negative starting charge= -0.010725 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.010870 negative rho (up, down): 0.156E-01 0.000E+00 total cpu time spent up to now is 102.25 secs per-process dynamical memory: 85.6 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 = 12.0 negative rho (up, down): 0.158E-01 0.000E+00 total cpu time spent up to now is 119.67 secs total energy = -43.91525480 Ry Harris-Foulkes estimate = -43.97553312 Ry estimated scf accuracy < 0.09076132 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 2.0 negative rho (up, down): 0.158E-01 0.000E+00 total cpu time spent up to now is 129.34 secs total energy = -43.92958033 Ry Harris-Foulkes estimate = -43.99320443 Ry estimated scf accuracy < 0.15083893 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-03, avg # of iterations = 2.0 negative rho (up, down): 0.172E-01 0.000E+00 total cpu time spent up to now is 139.01 secs total energy = -43.95582652 Ry Harris-Foulkes estimate = -43.95579147 Ry estimated scf accuracy < 0.00037987 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-06, avg # of iterations = 3.0 negative rho (up, down): 0.173E-01 0.000E+00 total cpu time spent up to now is 149.67 secs total energy = -43.95597660 Ry Harris-Foulkes estimate = -43.95599150 Ry estimated scf accuracy < 0.00004401 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-07, avg # of iterations = 2.0 negative rho (up, down): 0.173E-01 0.000E+00 total cpu time spent up to now is 159.22 secs total energy = -43.95598247 Ry Harris-Foulkes estimate = -43.95598232 Ry estimated scf accuracy < 0.00000056 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.94E-09, avg # of iterations = 3.0 negative rho (up, down): 0.173E-01 0.000E+00 total cpu time spent up to now is 169.48 secs total energy = -43.95598278 Ry Harris-Foulkes estimate = -43.95598292 Ry estimated scf accuracy < 0.00000035 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-09, avg # of iterations = 2.0 negative rho (up, down): 0.173E-01 0.000E+00 total cpu time spent up to now is 178.71 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev): -23.9466 -12.1447 -8.8966 -6.9488 -1.5707 -0.3444 -0.1110 0.2923 highest occupied, lowest unoccupied level (ev): -6.9488 -1.5707 ! total energy = -43.95598284 Ry Harris-Foulkes estimate = -43.95598284 Ry estimated scf accuracy < 9.7E-10 Ry total all-electron energy = -152.716729 Ry The total energy is the sum of the following terms: one-electron contribution = -79.14614716 Ry hartree contribution = 41.22164457 Ry xc contribution = -8.19697842 Ry ewald contribution = 12.09975638 Ry one-center paw contrib. = -9.93425822 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.173E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.15141918 atom 2 type 2 force = -0.10016814 -0.10016814 -0.07570959 atom 3 type 2 force = 0.10016814 0.10016814 -0.07570959 Total force = 0.227153 Total SCF correction = 0.000013 number of scf cycles = 2 number of bfgs steps = 1 energy old = -43.9888356752 Ry energy new = -43.9559828429 Ry CASE: energy _new > energy _old new trust radius = 0.2119943662 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.083646388 1.083646388 1.092072630 H -1.083646388 -1.083646388 1.092072630 Writing output data file H2O.save Check: negative starting charge= -0.010870 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.010793 negative rho (up, down): 0.170E-01 0.000E+00 total cpu time spent up to now is 190.87 secs per-process dynamical memory: 85.6 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 = 11.0 negative rho (up, down): 0.195E-01 0.000E+00 total cpu time spent up to now is 207.69 secs total energy = -43.99217171 Ry Harris-Foulkes estimate = -44.00408047 Ry estimated scf accuracy < 0.01892832 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 2.0 negative rho (up, down): 0.201E-01 0.000E+00 total cpu time spent up to now is 217.45 secs total energy = -43.99531296 Ry Harris-Foulkes estimate = -44.00527840 Ry estimated scf accuracy < 0.02188729 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 2.0 negative rho (up, down): 0.212E-01 0.000E+00 total cpu time spent up to now is 227.20 secs total energy = -43.99966666 Ry Harris-Foulkes estimate = -43.99968478 Ry estimated scf accuracy < 0.00015728 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-06, avg # of iterations = 3.0 negative rho (up, down): 0.212E-01 0.000E+00 total cpu time spent up to now is 237.60 secs total energy = -43.99971680 Ry Harris-Foulkes estimate = -43.99971806 Ry estimated scf accuracy < 0.00000465 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-08, avg # of iterations = 2.0 negative rho (up, down): 0.213E-01 0.000E+00 total cpu time spent up to now is 247.25 secs total energy = -43.99971755 Ry Harris-Foulkes estimate = -43.99971748 Ry estimated scf accuracy < 0.00000020 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 2.0 negative rho (up, down): 0.213E-01 0.000E+00 total cpu time spent up to now is 256.57 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev): -24.9212 -13.0734 -9.0082 -7.1488 -1.1960 -0.2850 0.0359 0.2582 highest occupied, lowest unoccupied level (ev): -7.1488 -1.1960 ! total energy = -43.99971759 Ry Harris-Foulkes estimate = -43.99971759 Ry estimated scf accuracy < 7.8E-09 Ry total all-electron energy = -152.760464 Ry The total energy is the sum of the following terms: one-electron contribution = -81.40044182 Ry hartree contribution = 42.28328527 Ry xc contribution = -8.36608789 Ry ewald contribution = 13.40621705 Ry one-center paw contrib. = -9.92269019 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.213E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.02459123 atom 2 type 2 force = -0.02973106 -0.02973106 -0.01229561 atom 3 type 2 force = 0.02973106 0.02973106 -0.01229561 Total force = 0.061952 Total SCF correction = 0.000021 number of scf cycles = 3 number of bfgs steps = 1 energy old = -43.9888356752 Ry energy new = -43.9997175873 Ry CASE: energy _new < energy _old new trust radius = 0.0520359931 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.058961581 1.058961581 1.080445384 H -1.058961581 -1.058961581 1.080445384 Writing output data file H2O.save Check: negative starting charge= -0.010793 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.010798 negative rho (up, down): 0.214E-01 0.000E+00 total cpu time spent up to now is 268.86 secs per-process dynamical memory: 85.6 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 = 4.0 negative rho (up, down): 0.220E-01 0.000E+00 total cpu time spent up to now is 281.38 secs total energy = -44.00149020 Ry Harris-Foulkes estimate = -44.00195990 Ry estimated scf accuracy < 0.00074487 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-06, avg # of iterations = 2.0 negative rho (up, down): 0.221E-01 0.000E+00 total cpu time spent up to now is 291.19 secs total energy = -44.00162311 Ry Harris-Foulkes estimate = -44.00198646 Ry estimated scf accuracy < 0.00078376 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-06, avg # of iterations = 2.0 negative rho (up, down): 0.222E-01 0.000E+00 total cpu time spent up to now is 300.98 secs total energy = -44.00177971 Ry Harris-Foulkes estimate = -44.00178036 Ry estimated scf accuracy < 0.00000576 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-08, avg # of iterations = 2.0 negative rho (up, down): 0.222E-01 0.000E+00 total cpu time spent up to now is 310.86 secs total energy = -44.00178147 Ry Harris-Foulkes estimate = -44.00178151 Ry estimated scf accuracy < 0.00000020 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-09, avg # of iterations = 2.0 negative rho (up, down): 0.222E-01 0.000E+00 total cpu time spent up to now is 320.29 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev): -25.1320 -13.2178 -9.0676 -7.1929 -1.1554 -0.2752 0.0444 0.2507 highest occupied, lowest unoccupied level (ev): -7.1929 -1.1554 ! total energy = -44.00178150 Ry Harris-Foulkes estimate = -44.00178150 Ry estimated scf accuracy < 5.5E-09 Ry total all-electron energy = -152.762528 Ry The total energy is the sum of the following terms: one-electron contribution = -81.82938542 Ry hartree contribution = 42.48374786 Ry xc contribution = -8.39922170 Ry ewald contribution = 13.66415690 Ry one-center paw contrib. = -9.92107914 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.222E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.00702496 atom 2 type 2 force = -0.00949971 -0.00949971 0.00351248 atom 3 type 2 force = 0.00949971 0.00949971 0.00351248 Total force = 0.019638 Total SCF correction = 0.000014 number of scf cycles = 4 number of bfgs steps = 2 energy old = -43.9997175873 Ry energy new = -44.0017815033 Ry CASE: energy _new < energy _old new trust radius = 0.0258949922 bohr new conv_thr = 0.0000000950 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.046479430 1.046479430 1.085310274 H -1.046479430 -1.046479430 1.085310274 Writing output data file H2O.save Check: negative starting charge= -0.010798 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.010774 negative rho (up, down): 0.223E-01 0.000E+00 total cpu time spent up to now is 332.67 secs per-process dynamical memory: 85.6 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): 0.224E-01 0.000E+00 total cpu time spent up to now is 344.20 secs total energy = -44.00208186 Ry Harris-Foulkes estimate = -44.00212164 Ry estimated scf accuracy < 0.00007543 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.43E-07, avg # of iterations = 2.0 negative rho (up, down): 0.224E-01 0.000E+00 total cpu time spent up to now is 354.00 secs total energy = -44.00209371 Ry Harris-Foulkes estimate = -44.00212313 Ry estimated scf accuracy < 0.00006147 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-07, avg # of iterations = 2.0 negative rho (up, down): 0.225E-01 0.000E+00 total cpu time spent up to now is 363.77 secs total energy = -44.00210720 Ry Harris-Foulkes estimate = -44.00210739 Ry estimated scf accuracy < 0.00000142 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-08, avg # of iterations = 2.0 negative rho (up, down): 0.225E-01 0.000E+00 total cpu time spent up to now is 373.09 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev): -25.2152 -13.2346 -9.1198 -7.2110 -1.1446 -0.2724 0.0482 0.2478 highest occupied, lowest unoccupied level (ev): -7.2110 -1.1446 ! total energy = -44.00210750 Ry Harris-Foulkes estimate = -44.00210749 Ry estimated scf accuracy < 0.00000002 Ry total all-electron energy = -152.762854 Ry The total energy is the sum of the following terms: one-electron contribution = -81.97479278 Ry hartree contribution = 42.55112690 Ry xc contribution = -8.41049232 Ry ewald contribution = 13.75294920 Ry one-center paw contrib. = -9.92089849 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.225E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.01634325 atom 2 type 2 force = -0.00125118 -0.00125118 0.00817163 atom 3 type 2 force = 0.00125118 0.00125118 0.00817163 Total force = 0.011824 Total SCF correction = 0.000036 number of scf cycles = 5 number of bfgs steps = 3 energy old = -44.0017815033 Ry energy new = -44.0021074952 Ry CASE: energy _new < energy _old new trust radius = 0.0241229080 bohr new conv_thr = 0.0000000326 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.038547231 1.038547231 1.098160090 H -1.038547231 -1.038547231 1.098160090 Writing output data file H2O.save Check: negative starting charge= -0.010774 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.010748 negative rho (up, down): 0.225E-01 0.000E+00 total cpu time spent up to now is 385.47 secs per-process dynamical memory: 85.6 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): 0.225E-01 0.000E+00 total cpu time spent up to now is 397.06 secs total energy = -44.00230274 Ry Harris-Foulkes estimate = -44.00229890 Ry estimated scf accuracy < 0.00001042 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-07, avg # of iterations = 1.0 negative rho (up, down): 0.225E-01 0.000E+00 total cpu time spent up to now is 406.26 secs total energy = -44.00230368 Ry Harris-Foulkes estimate = -44.00230322 Ry estimated scf accuracy < 0.00000101 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 2.0 negative rho (up, down): 0.225E-01 0.000E+00 total cpu time spent up to now is 416.01 secs total energy = -44.00230372 Ry Harris-Foulkes estimate = -44.00230382 Ry estimated scf accuracy < 0.00000020 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-09, avg # of iterations = 2.0 negative rho (up, down): 0.225E-01 0.000E+00 total cpu time spent up to now is 425.49 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev): -25.2441 -13.1934 -9.1736 -7.2187 -1.1456 -0.2732 0.0507 0.2466 highest occupied, lowest unoccupied level (ev): -7.2187 -1.1456 ! total energy = -44.00230375 Ry Harris-Foulkes estimate = -44.00230378 Ry estimated scf accuracy < 0.00000002 Ry total all-electron energy = -152.763050 Ry The total energy is the sum of the following terms: one-electron contribution = -81.99731918 Ry hartree contribution = 42.56071601 Ry xc contribution = -8.41219537 Ry ewald contribution = 13.76786735 Ry one-center paw contrib. = -9.92137257 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.225E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.01451664 atom 2 type 2 force = 0.00139934 0.00139934 0.00725832 atom 3 type 2 force = -0.00139934 -0.00139934 0.00725832 Total force = 0.010640 Total SCF correction = 0.000058 number of scf cycles = 6 number of bfgs steps = 4 energy old = -44.0021074952 Ry energy new = -44.0023037544 Ry CASE: energy _new < energy _old new trust radius = 0.0723687241 bohr new conv_thr = 0.0000000196 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.021821327 1.021821327 1.143537446 H -1.021821327 -1.021821327 1.143537446 Writing output data file H2O.save Check: negative starting charge= -0.010748 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.010679 negative rho (up, down): 0.222E-01 0.000E+00 total cpu time spent up to now is 437.76 secs per-process dynamical memory: 85.6 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 = 4.0 negative rho (up, down): 0.221E-01 0.000E+00 total cpu time spent up to now is 450.53 secs total energy = -44.00234723 Ry Harris-Foulkes estimate = -44.00239660 Ry estimated scf accuracy < 0.00020863 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-06, avg # of iterations = 2.0 negative rho (up, down): 0.221E-01 0.000E+00 total cpu time spent up to now is 460.28 secs total energy = -44.00237055 Ry Harris-Foulkes estimate = -44.00244438 Ry estimated scf accuracy < 0.00016048 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-06, avg # of iterations = 2.0 negative rho (up, down): 0.222E-01 0.000E+00 total cpu time spent up to now is 470.05 secs total energy = -44.00240790 Ry Harris-Foulkes estimate = -44.00240760 Ry estimated scf accuracy < 0.00000719 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-08, avg # of iterations = 2.0 negative rho (up, down): 0.222E-01 0.000E+00 total cpu time spent up to now is 479.90 secs total energy = -44.00240892 Ry Harris-Foulkes estimate = -44.00240893 Ry estimated scf accuracy < 0.00000005 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-10, avg # of iterations = 3.0 negative rho (up, down): 0.222E-01 0.000E+00 total cpu time spent up to now is 489.56 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev): -25.2513 -13.0013 -9.3212 -7.2240 -1.1630 -0.2791 0.0561 0.2462 highest occupied, lowest unoccupied level (ev): -7.2240 -1.1630 ! total energy = -44.00240893 Ry Harris-Foulkes estimate = -44.00240893 Ry estimated scf accuracy < 3.1E-09 Ry total all-electron energy = -152.763155 Ry The total energy is the sum of the following terms: one-electron contribution = -81.90253794 Ry hartree contribution = 42.51223523 Ry xc contribution = -8.40433226 Ry ewald contribution = 13.71565880 Ry one-center paw contrib. = -9.92343275 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.222E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00536688 atom 2 type 2 force = 0.00189574 0.00189574 -0.00268344 atom 3 type 2 force = -0.00189574 -0.00189574 -0.00268344 Total force = 0.005364 Total SCF correction = 0.000010 number of scf cycles = 7 number of bfgs steps = 5 energy old = -44.0023037544 Ry energy new = -44.0024089305 Ry CASE: energy _new < energy _old new trust radius = 0.1592111930 bohr new conv_thr = 0.0000000105 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.065306960 1.065306960 1.049239506 H -1.065306960 -1.065306960 1.049239506 Writing output data file H2O.save Check: negative starting charge= -0.010679 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.010808 negative rho (up, down): 0.210E-01 0.000E+00 total cpu time spent up to now is 501.84 secs per-process dynamical memory: 85.6 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): 0.218E-01 0.000E+00 total cpu time spent up to now is 515.54 secs total energy = -44.00095832 Ry Harris-Foulkes estimate = -44.00093357 Ry estimated scf accuracy < 0.00061796 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-06, avg # of iterations = 2.0 negative rho (up, down): 0.221E-01 0.000E+00 total cpu time spent up to now is 525.25 secs total energy = -44.00100246 Ry Harris-Foulkes estimate = -44.00113136 Ry estimated scf accuracy < 0.00029449 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-06, avg # of iterations = 2.0 negative rho (up, down): 0.224E-01 0.000E+00 total cpu time spent up to now is 535.07 secs total energy = -44.00108196 Ry Harris-Foulkes estimate = -44.00108908 Ry estimated scf accuracy < 0.00004502 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-07, avg # of iterations = 2.0 negative rho (up, down): 0.224E-01 0.000E+00 total cpu time spent up to now is 544.88 secs total energy = -44.00108825 Ry Harris-Foulkes estimate = -44.00108827 Ry estimated scf accuracy < 0.00000011 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 3.0 negative rho (up, down): 0.224E-01 0.000E+00 total cpu time spent up to now is 554.54 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev): -25.1599 -13.3566 -8.9840 -7.1958 -1.1404 -0.2707 0.0443 0.2499 highest occupied, lowest unoccupied level (ev): -7.1958 -1.1404 ! total energy = -44.00108833 Ry Harris-Foulkes estimate = -44.00108834 Ry estimated scf accuracy < 8.8E-09 Ry total all-electron energy = -152.761835 Ry The total energy is the sum of the following terms: one-electron contribution = -81.95218039 Ry hartree contribution = 42.54329969 Ry xc contribution = -8.40884935 Ry ewald contribution = 13.73610903 Ry one-center paw contrib. = -9.91946731 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.224E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.02443422 atom 2 type 2 force = -0.00622997 -0.00622997 0.01221711 atom 3 type 2 force = 0.00622997 0.00622997 0.01221711 Total force = 0.021302 Total SCF correction = 0.000030 number of scf cycles = 8 number of bfgs steps = 6 energy old = -44.0024089305 Ry energy new = -44.0010883343 Ry CASE: energy _new > energy _old new trust radius = 0.0636056374 bohr new conv_thr = 0.0000000105 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.039194047 1.039194047 1.105864965 H -1.039194047 -1.039194047 1.105864965 Writing output data file H2O.save Check: negative starting charge= -0.010808 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.010749 negative rho (up, down): 0.220E-01 0.000E+00 total cpu time spent up to now is 567.01 secs per-process dynamical memory: 85.6 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 = 4.0 negative rho (up, down): 0.222E-01 0.000E+00 total cpu time spent up to now is 580.17 secs total energy = -44.00234913 Ry Harris-Foulkes estimate = -44.00232572 Ry estimated scf accuracy < 0.00020938 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-06, avg # of iterations = 2.0 negative rho (up, down): 0.223E-01 0.000E+00 total cpu time spent up to now is 589.96 secs total energy = -44.00236286 Ry Harris-Foulkes estimate = -44.00239955 Ry estimated scf accuracy < 0.00008673 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 2.0 negative rho (up, down): 0.224E-01 0.000E+00 total cpu time spent up to now is 599.77 secs total energy = -44.00238656 Ry Harris-Foulkes estimate = -44.00239047 Ry estimated scf accuracy < 0.00001856 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-07, avg # of iterations = 2.0 negative rho (up, down): 0.224E-01 0.000E+00 total cpu time spent up to now is 609.61 secs total energy = -44.00238941 Ry Harris-Foulkes estimate = -44.00238940 Ry estimated scf accuracy < 0.00000002 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-10, avg # of iterations = 3.0 negative rho (up, down): 0.224E-01 0.000E+00 total cpu time spent up to now is 619.55 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev): -25.2185 -13.1501 -9.1861 -7.2138 -1.1521 -0.2752 0.0498 0.2471 highest occupied, lowest unoccupied level (ev): -7.2138 -1.1521 ! total energy = -44.00238945 Ry Harris-Foulkes estimate = -44.00238945 Ry estimated scf accuracy < 6.1E-09 Ry total all-electron energy = -152.763136 Ry The total energy is the sum of the following terms: one-electron contribution = -81.93242020 Ry hartree contribution = 42.52958733 Ry xc contribution = -8.40704925 Ry ewald contribution = 13.72934021 Ry one-center paw contrib. = -9.92184754 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.224E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.00747119 atom 2 type 2 force = -0.00118401 -0.00118401 0.00373560 atom 3 type 2 force = 0.00118401 0.00118401 0.00373560 Total force = 0.005789 Total SCF correction = 0.000021 number of scf cycles = 9 number of bfgs steps = 6 energy old = -44.0024089305 Ry energy new = -44.0023894454 Ry CASE: energy _new > energy _old new trust radius = 0.0316852176 bohr new conv_thr = 0.0000000105 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.030475566 1.030475566 1.124770858 H -1.030475566 -1.030475566 1.124770858 Writing output data file H2O.save Check: negative starting charge= -0.010749 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.010715 negative rho (up, down): 0.223E-01 0.000E+00 total cpu time spent up to now is 631.95 secs per-process dynamical memory: 85.6 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): 0.223E-01 0.000E+00 total cpu time spent up to now is 643.54 secs total energy = -44.00248146 Ry Harris-Foulkes estimate = -44.00248045 Ry estimated scf accuracy < 0.00002564 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-07, avg # of iterations = 2.0 negative rho (up, down): 0.223E-01 0.000E+00 total cpu time spent up to now is 653.27 secs total energy = -44.00248336 Ry Harris-Foulkes estimate = -44.00248849 Ry estimated scf accuracy < 0.00001173 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-07, avg # of iterations = 2.0 negative rho (up, down): 0.223E-01 0.000E+00 total cpu time spent up to now is 663.04 secs total energy = -44.00248653 Ry Harris-Foulkes estimate = -44.00248686 Ry estimated scf accuracy < 0.00000190 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-08, avg # of iterations = 2.0 negative rho (up, down): 0.223E-01 0.000E+00 total cpu time spent up to now is 672.34 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19201 PWs) bands (ev): -25.2357 -13.0766 -9.2538 -7.2191 -1.1574 -0.2771 0.0529 0.2466 highest occupied, lowest unoccupied level (ev): -7.2191 -1.1574 ! total energy = -44.00248682 Ry Harris-Foulkes estimate = -44.00248682 Ry estimated scf accuracy < 3.3E-09 Ry total all-electron energy = -152.763233 Ry The total energy is the sum of the following terms: one-electron contribution = -81.91887239 Ry hartree contribution = 42.52145061 Ry xc contribution = -8.40580305 Ry ewald contribution = 13.72337973 Ry one-center paw contrib. = -9.92264172 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.223E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.00114573 atom 2 type 2 force = 0.00038749 0.00038749 0.00057287 atom 3 type 2 force = -0.00038749 -0.00038749 0.00057287 Total force = 0.001121 Total SCF correction = 0.000012 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 = -44.0024868234 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.030475566 1.030475566 1.124770858 H -1.030475566 -1.030475566 1.124770858 Writing output data file H2O.save PWSCF : 11m18.22s CPU time, 11m48.13s wall time init_run : 11.26s CPU electrons : 549.35s CPU ( 10 calls, 54.935 s avg) update_pot : 45.52s CPU ( 9 calls, 5.057 s avg) forces : 56.19s CPU ( 10 calls, 5.619 s avg) Called by init_run: wfcinit : 1.11s CPU potinit : 3.89s CPU Called by electrons: c_bands : 181.70s CPU ( 52 calls, 3.494 s avg) sum_band : 105.75s CPU ( 52 calls, 2.034 s avg) v_of_rho : 191.63s CPU ( 62 calls, 3.091 s avg) newd : 68.30s CPU ( 62 calls, 1.102 s avg) mix_rho : 15.62s CPU ( 52 calls, 0.300 s avg) Called by c_bands: init_us_2 : 3.13s CPU ( 105 calls, 0.030 s avg) regterg : 178.74s CPU ( 52 calls, 3.437 s avg) Called by *egterg: h_psi : 167.88s CPU ( 212 calls, 0.792 s avg) s_psi : 1.28s CPU ( 212 calls, 0.006 s avg) g_psi : 1.97s CPU ( 159 calls, 0.012 s avg) rdiaghg : 0.11s CPU ( 202 calls, 0.001 s avg) Called by h_psi: add_vuspsi : 1.24s CPU ( 212 calls, 0.006 s avg) General routines calbec : 1.78s CPU ( 304 calls, 0.006 s avg) cft3 : 181.30s CPU ( 873 calls, 0.208 s avg) cft3s : 173.80s CPU ( 1500 calls, 0.116 s avg) davcio : 0.00s CPU ( 52 calls, 0.000 s avg) PAW routines PAW_pot : 13.34s CPU ( 62 calls, 0.215 s avg) PAW_ddot : 1.14s CPU ( 267 calls, 0.004 s avg) PAW_symme : 0.00s CPU ( 53 calls, 0.000 s avg)