Program PWSCF v.4.1 starts on 9Sep2009 at 13: 5:39 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) = 16.0000 a.u. unit-cell volume = 4096.0000 (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)= 16.000000 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) = ( 0.0625000 0.0625000 0.0625000 ) 3 H tau( 3) = ( -0.0625000 -0.0625000 0.0625000 ) 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 = 778.1467 ( 45524 G-vectors) FFT grid: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 5682, 8) NL pseudopotentials 1.04 Mb ( 5682, 12) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.35 Mb ( 45524) G-vector shells 0.00 Mb ( 651) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.39 Mb ( 5682, 32) Each subspace H/S matrix 0.01 Mb ( 32, 32) Each matrix 0.00 Mb ( 12, 8) Arrays for rho mixing 26.37 Mb ( 216000, 8) alpha, beta MT = 2.00000000000000 0.250000000000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.004116 starting charge 7.99999, renormalised to 8.00000 negative rho (up, down): 0.412E-02 0.000E+00 Starting wfc are 6 atomic + 2 random wfc total cpu time spent up to now is 5.81 secs per-process dynamical memory: 27.5 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 negative rho (up, down): 0.886E-02 0.000E+00 total cpu time spent up to now is 9.42 secs total energy = -43.77309023 Ry Harris-Foulkes estimate = -44.16101502 Ry estimated scf accuracy < 0.54935519 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-03, avg # of iterations = 2.0 negative rho (up, down): 0.936E-02 0.000E+00 total cpu time spent up to now is 12.35 secs total energy = -43.87895819 Ry Harris-Foulkes estimate = -44.12354519 Ry estimated scf accuracy < 0.52257435 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-03, avg # of iterations = 2.0 negative rho (up, down): 0.127E-01 0.000E+00 total cpu time spent up to now is 15.23 secs total energy = -43.98648950 Ry Harris-Foulkes estimate = -43.98957365 Ry estimated scf accuracy < 0.00667608 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-05, avg # of iterations = 5.0 negative rho (up, down): 0.122E-01 0.000E+00 total cpu time spent up to now is 18.68 secs total energy = -43.98873796 Ry Harris-Foulkes estimate = -43.98902622 Ry estimated scf accuracy < 0.00077548 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-06, avg # of iterations = 10.0 negative rho (up, down): 0.120E-01 0.000E+00 total cpu time spent up to now is 22.17 secs total energy = -43.98875056 Ry Harris-Foulkes estimate = -43.98878479 Ry estimated scf accuracy < 0.00008247 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 3.0 negative rho (up, down): 0.121E-01 0.000E+00 total cpu time spent up to now is 25.21 secs total energy = -43.98876250 Ry Harris-Foulkes estimate = -43.98876320 Ry estimated scf accuracy < 0.00000162 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-08, avg # of iterations = 2.0 negative rho (up, down): 0.121E-01 0.000E+00 total cpu time spent up to now is 27.92 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev): -25.8195 -13.8698 -9.1084 -7.3272 -1.2194 0.6250 0.7896 1.2202 highest occupied, lowest unoccupied level (ev): -7.3272 -1.2194 ! total energy = -43.98876305 Ry Harris-Foulkes estimate = -43.98876304 Ry estimated scf accuracy < 0.00000003 Ry total all-electron energy = -152.749509 Ry The total energy is the sum of the following terms: one-electron contribution = -83.29490080 Ry hartree contribution = 43.17151695 Ry xc contribution = -8.51475036 Ry ewald contribution = 14.56351319 Ry one-center paw contrib. = -9.91414204 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.121E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.15906429 atom 2 type 2 force = 0.07222201 0.07222201 0.07953214 atom 3 type 2 force = -0.07222201 -0.07222201 0.07953214 Total force = 0.183070 Total SCF correction = 0.000037 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -43.9887630531 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 1.197251936 1.197251936 1.217217281 H -1.197251936 -1.197251936 1.217217281 Writing output data file H2O.save Check: negative starting charge= -0.004116 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.004063 negative rho (up, down): 0.698E-02 0.000E+00 total cpu time spent up to now is 31.91 secs per-process dynamical memory: 27.7 Mb alpha, beta MT = 2.00000000000000 0.250000000000000 Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap WARNING: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 20.0 negative rho (up, down): 0.692E-02 0.000E+00 total cpu time spent up to now is 37.73 secs total energy = -43.91521124 Ry Harris-Foulkes estimate = -43.97534487 Ry estimated scf accuracy < 0.09056764 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): 0.702E-02 0.000E+00 total cpu time spent up to now is 40.65 secs total energy = -43.92952578 Ry Harris-Foulkes estimate = -43.99279675 Ry estimated scf accuracy < 0.14986831 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): 0.794E-02 0.000E+00 total cpu time spent up to now is 43.51 secs total energy = -43.95564058 Ry Harris-Foulkes estimate = -43.95561488 Ry estimated scf accuracy < 0.00038046 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-06, avg # of iterations = 3.0 negative rho (up, down): 0.794E-02 0.000E+00 total cpu time spent up to now is 46.66 secs total energy = -43.95582967 Ry Harris-Foulkes estimate = -43.95584932 Ry estimated scf accuracy < 0.00005748 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-07, avg # of iterations = 2.0 negative rho (up, down): 0.795E-02 0.000E+00 total cpu time spent up to now is 49.52 secs total energy = -43.95583843 Ry Harris-Foulkes estimate = -43.95583824 Ry estimated scf accuracy < 0.00000073 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-09, avg # of iterations = 3.0 negative rho (up, down): 0.795E-02 0.000E+00 total cpu time spent up to now is 52.56 secs total energy = -43.95583896 Ry Harris-Foulkes estimate = -43.95583920 Ry estimated scf accuracy < 0.00000084 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-09, avg # of iterations = 1.0 negative rho (up, down): 0.795E-02 0.000E+00 total cpu time spent up to now is 55.44 secs total energy = -43.95583897 Ry Harris-Foulkes estimate = -43.95583902 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-09, avg # of iterations = 2.0 negative rho (up, down): 0.795E-02 0.000E+00 total cpu time spent up to now is 58.19 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev): -23.9430 -12.1414 -8.8935 -6.9450 -1.6794 0.2586 0.2640 1.1885 highest occupied, lowest unoccupied level (ev): -6.9450 -1.6794 ! total energy = -43.95583898 Ry Harris-Foulkes estimate = -43.95583899 Ry estimated scf accuracy < 1.1E-09 Ry total all-electron energy = -152.716585 Ry The total energy is the sum of the following terms: one-electron contribution = -79.14804797 Ry hartree contribution = 41.22403225 Ry xc contribution = -8.19737292 Ry ewald contribution = 12.09978821 Ry one-center paw contrib. = -9.93423855 Ry convergence has been achieved in 8 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.795E-02 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.15153331 atom 2 type 2 force = -0.10020665 -0.10020665 -0.07576665 atom 3 type 2 force = 0.10020665 0.10020665 -0.07576665 Total force = 0.227259 Total SCF correction = 0.000006 number of scf cycles = 2 number of bfgs steps = 1 energy old = -43.9887630531 Ry energy new = -43.9558389844 Ry CASE: energy _new > energy _old new trust radius = 0.2118924775 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.083592403 1.083592403 1.092053416 H -1.083592403 -1.083592403 1.092053416 Writing output data file H2O.save Check: negative starting charge= -0.004063 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.004112 negative rho (up, down): 0.900E-02 0.000E+00 total cpu time spent up to now is 62.17 secs per-process dynamical memory: 27.7 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): 0.949E-02 0.000E+00 total cpu time spent up to now is 66.92 secs total energy = -43.99212250 Ry Harris-Foulkes estimate = -44.00397094 Ry estimated scf accuracy < 0.01884682 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-04, avg # of iterations = 2.0 negative rho (up, down): 0.970E-02 0.000E+00 total cpu time spent up to now is 69.76 secs total energy = -43.99528207 Ry Harris-Foulkes estimate = -44.00508077 Ry estimated scf accuracy < 0.02147092 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-04, avg # of iterations = 2.0 negative rho (up, down): 0.101E-01 0.000E+00 total cpu time spent up to now is 72.63 secs total energy = -43.99955574 Ry Harris-Foulkes estimate = -43.99956736 Ry estimated scf accuracy < 0.00014507 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 2.0 negative rho (up, down): 0.101E-01 0.000E+00 total cpu time spent up to now is 75.70 secs total energy = -43.99961369 Ry Harris-Foulkes estimate = -43.99961506 Ry estimated scf accuracy < 0.00000505 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-08, avg # of iterations = 2.0 negative rho (up, down): 0.102E-01 0.000E+00 total cpu time spent up to now is 78.66 secs total energy = -43.99961461 Ry Harris-Foulkes estimate = -43.99961453 Ry estimated scf accuracy < 0.00000023 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-09, avg # of iterations = 2.0 negative rho (up, down): 0.102E-01 0.000E+00 total cpu time spent up to now is 81.39 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev): -24.9188 -13.0711 -9.0056 -7.1457 -1.3518 0.4920 0.6488 1.1996 highest occupied, lowest unoccupied level (ev): -7.1457 -1.3518 ! total energy = -43.99961466 Ry Harris-Foulkes estimate = -43.99961465 Ry estimated scf accuracy < 0.00000001 Ry total all-electron energy = -152.760361 Ry The total energy is the sum of the following terms: one-electron contribution = -81.40272519 Ry hartree contribution = 42.28546099 Ry xc contribution = -8.36643824 Ry ewald contribution = 13.40674653 Ry one-center paw contrib. = -9.92265877 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.102E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.02459931 atom 2 type 2 force = -0.02975283 -0.02975283 -0.01229966 atom 3 type 2 force = 0.02975283 0.02975283 -0.01229966 Total force = 0.061996 Total SCF correction = 0.000013 number of scf cycles = 3 number of bfgs steps = 1 energy old = -43.9887630531 Ry energy new = -43.9996146644 Ry CASE: energy _new < energy _old new trust radius = 0.0520714467 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.058891200 1.058891200 1.080416451 H -1.058891200 -1.058891200 1.080416451 Writing output data file H2O.save Check: negative starting charge= -0.004112 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.004120 negative rho (up, down): 0.104E-01 0.000E+00 total cpu time spent up to now is 85.35 secs per-process dynamical memory: 27.7 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): 0.106E-01 0.000E+00 total cpu time spent up to now is 89.15 secs total energy = -44.00139699 Ry Harris-Foulkes estimate = -44.00186213 Ry estimated scf accuracy < 0.00073931 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-06, avg # of iterations = 2.0 negative rho (up, down): 0.106E-01 0.000E+00 total cpu time spent up to now is 92.02 secs total energy = -44.00152915 Ry Harris-Foulkes estimate = -44.00188255 Ry estimated scf accuracy < 0.00075952 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-06, avg # of iterations = 2.0 negative rho (up, down): 0.106E-01 0.000E+00 total cpu time spent up to now is 94.91 secs total energy = -44.00168170 Ry Harris-Foulkes estimate = -44.00168225 Ry estimated scf accuracy < 0.00000558 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-08, avg # of iterations = 2.0 negative rho (up, down): 0.107E-01 0.000E+00 total cpu time spent up to now is 97.84 secs total energy = -44.00168383 Ry Harris-Foulkes estimate = -44.00168388 Ry estimated scf accuracy < 0.00000022 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-09, avg # of iterations = 2.0 negative rho (up, down): 0.107E-01 0.000E+00 total cpu time spent up to now is 100.59 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev): -25.1300 -13.2159 -9.0653 -7.1901 -1.3153 0.5258 0.6899 1.2029 highest occupied, lowest unoccupied level (ev): -7.1901 -1.3153 ! total energy = -44.00168387 Ry Harris-Foulkes estimate = -44.00168387 Ry estimated scf accuracy < 6.8E-09 Ry total all-electron energy = -152.762430 Ry The total energy is the sum of the following terms: one-electron contribution = -81.83217407 Ry hartree contribution = 42.48628444 Ry xc contribution = -8.39963803 Ry ewald contribution = 13.66488853 Ry one-center paw contrib. = -9.92104475 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.107E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.00703555 atom 2 type 2 force = -0.00953838 -0.00953838 0.00351777 atom 3 type 2 force = 0.00953838 0.00953838 0.00351777 Total force = 0.019715 Total SCF correction = 0.000028 number of scf cycles = 4 number of bfgs steps = 2 energy old = -43.9996146644 Ry energy new = -44.0016838701 Ry CASE: energy _new < energy _old new trust radius = 0.0260314782 bohr new conv_thr = 0.0000000954 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.046340474 1.046340474 1.085292668 H -1.046340474 -1.046340474 1.085292668 Writing output data file H2O.save Check: negative starting charge= -0.004120 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.004111 negative rho (up, down): 0.107E-01 0.000E+00 total cpu time spent up to now is 104.54 secs per-process dynamical memory: 27.7 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): 0.108E-01 0.000E+00 total cpu time spent up to now is 107.87 secs total energy = -44.00198842 Ry Harris-Foulkes estimate = -44.00202582 Ry estimated scf accuracy < 0.00007238 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-07, avg # of iterations = 2.0 negative rho (up, down): 0.108E-01 0.000E+00 total cpu time spent up to now is 110.74 secs total energy = -44.00199957 Ry Harris-Foulkes estimate = -44.00202592 Ry estimated scf accuracy < 0.00005447 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-07, avg # of iterations = 2.0 negative rho (up, down): 0.108E-01 0.000E+00 total cpu time spent up to now is 113.62 secs total energy = -44.00201184 Ry Harris-Foulkes estimate = -44.00201204 Ry estimated scf accuracy < 0.00000150 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): 0.108E-01 0.000E+00 total cpu time spent up to now is 116.37 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev): -25.2137 -13.2329 -9.1178 -7.2083 -1.3049 0.5345 0.7048 1.2064 highest occupied, lowest unoccupied level (ev): -7.2083 -1.3049 ! total energy = -44.00201216 Ry Harris-Foulkes estimate = -44.00201216 Ry estimated scf accuracy < 0.00000002 Ry total all-electron energy = -152.762758 Ry The total energy is the sum of the following terms: one-electron contribution = -81.97835296 Ry hartree contribution = 42.55391490 Ry xc contribution = -8.41095317 Ry ewald contribution = 13.75424240 Ry one-center paw contrib. = -9.92086332 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.108E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.01642981 atom 2 type 2 force = -0.00122861 -0.00122861 0.00821491 atom 3 type 2 force = 0.00122861 0.00122861 0.00821491 Total force = 0.011875 Total SCF correction = 0.000049 number of scf cycles = 5 number of bfgs steps = 3 energy old = -44.0016838701 Ry energy new = -44.0020121572 Ry CASE: energy _new < energy _old new trust radius = 0.0240846370 bohr new conv_thr = 0.0000000328 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.038441452 1.038441452 1.098147463 H -1.038441452 -1.038441452 1.098147463 Writing output data file H2O.save Check: negative starting charge= -0.004111 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.004098 negative rho (up, down): 0.108E-01 0.000E+00 total cpu time spent up to now is 120.33 secs per-process dynamical memory: 27.7 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): 0.108E-01 0.000E+00 total cpu time spent up to now is 123.67 secs total energy = -44.00220761 Ry Harris-Foulkes estimate = -44.00220406 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): 0.108E-01 0.000E+00 total cpu time spent up to now is 126.37 secs total energy = -44.00220860 Ry Harris-Foulkes estimate = -44.00220816 Ry estimated scf accuracy < 0.00000105 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 2.0 negative rho (up, down): 0.108E-01 0.000E+00 total cpu time spent up to now is 129.25 secs total energy = -44.00220868 Ry Harris-Foulkes estimate = -44.00220876 Ry estimated scf accuracy < 0.00000022 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-09, avg # of iterations = 2.0 negative rho (up, down): 0.108E-01 0.000E+00 total cpu time spent up to now is 131.98 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev): -25.2419 -13.1911 -9.1711 -7.2156 -1.3049 0.5331 0.7089 1.2095 highest occupied, lowest unoccupied level (ev): -7.2156 -1.3049 ! total energy = -44.00220873 Ry Harris-Foulkes estimate = -44.00220874 Ry estimated scf accuracy < 0.00000002 Ry total all-electron energy = -152.762955 Ry The total energy is the sum of the following terms: one-electron contribution = -82.00029297 Ry hartree contribution = 42.56317789 Ry xc contribution = -8.41260049 Ry ewald contribution = 13.76884569 Ry one-center paw contrib. = -9.92133884 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.108E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.01454631 atom 2 type 2 force = 0.00140934 0.00140934 0.00727315 atom 3 type 2 force = -0.00140934 -0.00140934 0.00727315 Total force = 0.010665 Total SCF correction = 0.000057 number of scf cycles = 6 number of bfgs steps = 4 energy old = -44.0020121572 Ry energy new = -44.0022087270 Ry CASE: energy _new < energy _old new trust radius = 0.0722539109 bohr new conv_thr = 0.0000000197 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.021827249 1.021827249 1.143515407 H -1.021827249 -1.021827249 1.143515407 Writing output data file H2O.save Check: negative starting charge= -0.004098 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.004064 negative rho (up, down): 0.107E-01 0.000E+00 total cpu time spent up to now is 135.97 secs per-process dynamical memory: 27.7 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): 0.106E-01 0.000E+00 total cpu time spent up to now is 139.78 secs total energy = -44.00225386 Ry Harris-Foulkes estimate = -44.00230116 Ry estimated scf accuracy < 0.00020633 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-06, avg # of iterations = 2.0 negative rho (up, down): 0.106E-01 0.000E+00 total cpu time spent up to now is 142.64 secs total energy = -44.00227683 Ry Harris-Foulkes estimate = -44.00234724 Ry estimated scf accuracy < 0.00015248 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-06, avg # of iterations = 2.0 negative rho (up, down): 0.107E-01 0.000E+00 total cpu time spent up to now is 145.53 secs total energy = -44.00231276 Ry Harris-Foulkes estimate = -44.00231243 Ry estimated scf accuracy < 0.00000714 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-08, avg # of iterations = 2.0 negative rho (up, down): 0.107E-01 0.000E+00 total cpu time spent up to now is 148.44 secs total energy = -44.00231382 Ry Harris-Foulkes estimate = -44.00231384 Ry estimated scf accuracy < 0.00000006 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-10, avg # of iterations = 2.0 negative rho (up, down): 0.107E-01 0.000E+00 total cpu time spent up to now is 151.18 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev): -25.2484 -12.9988 -9.3183 -7.2207 -1.3196 0.5141 0.7073 1.2158 highest occupied, lowest unoccupied level (ev): -7.2207 -1.3196 ! total energy = -44.00231383 Ry Harris-Foulkes estimate = -44.00231384 Ry estimated scf accuracy < 3.1E-09 Ry total all-electron energy = -152.763060 Ry The total energy is the sum of the following terms: one-electron contribution = -81.90396205 Ry hartree contribution = 42.51396066 Ry xc contribution = -8.40461155 Ry ewald contribution = 13.71570502 Ry one-center paw contrib. = -9.92340591 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.107E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00544382 atom 2 type 2 force = 0.00182013 0.00182013 -0.00272191 atom 3 type 2 force = -0.00182013 -0.00182013 -0.00272191 Total force = 0.005298 Total SCF correction = 0.000009 number of scf cycles = 7 number of bfgs steps = 5 energy old = -44.0022087270 Ry energy new = -44.0023138345 Ry CASE: energy _new < energy _old new trust radius = 0.1589586039 bohr new conv_thr = 0.0000000105 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.064967131 1.064967131 1.049112970 H -1.064967131 -1.064967131 1.049112970 Writing output data file H2O.save Check: negative starting charge= -0.004064 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.004126 negative rho (up, down): 0.101E-01 0.000E+00 total cpu time spent up to now is 155.16 secs per-process dynamical memory: 27.7 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): 0.104E-01 0.000E+00 total cpu time spent up to now is 159.18 secs total energy = -44.00086241 Ry Harris-Foulkes estimate = -44.00084362 Ry estimated scf accuracy < 0.00062330 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-06, avg # of iterations = 2.0 negative rho (up, down): 0.106E-01 0.000E+00 total cpu time spent up to now is 162.03 secs total energy = -44.00090784 Ry Harris-Foulkes estimate = -44.00103801 Ry estimated scf accuracy < 0.00029607 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-06, avg # of iterations = 2.0 negative rho (up, down): 0.108E-01 0.000E+00 total cpu time spent up to now is 164.90 secs total energy = -44.00098790 Ry Harris-Foulkes estimate = -44.00099412 Ry estimated scf accuracy < 0.00004310 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-07, avg # of iterations = 2.0 negative rho (up, down): 0.108E-01 0.000E+00 total cpu time spent up to now is 167.81 secs total energy = -44.00099394 Ry Harris-Foulkes estimate = -44.00099397 Ry estimated scf accuracy < 0.00000018 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-09, avg # of iterations = 3.0 negative rho (up, down): 0.108E-01 0.000E+00 total cpu time spent up to now is 170.90 secs total energy = -44.00099408 Ry Harris-Foulkes estimate = -44.00099409 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-10, avg # of iterations = 2.0 negative rho (up, down): 0.108E-01 0.000E+00 total cpu time spent up to now is 173.66 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev): -25.1599 -13.3560 -8.9824 -7.1933 -1.3026 0.5406 0.6970 1.1983 highest occupied, lowest unoccupied level (ev): -7.1933 -1.3026 ! total energy = -44.00099408 Ry Harris-Foulkes estimate = -44.00099409 Ry estimated scf accuracy < 4.8E-10 Ry total all-electron energy = -152.761740 Ry The total energy is the sum of the following terms: one-electron contribution = -81.95956972 Ry hartree contribution = 42.54796769 Ry xc contribution = -8.40961999 Ry ewald contribution = 13.73964457 Ry one-center paw contrib. = -9.91941663 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.108E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.02480213 atom 2 type 2 force = -0.00601806 -0.00601806 0.01240107 atom 3 type 2 force = 0.00601806 0.00601806 0.01240107 Total force = 0.021271 Total SCF correction = 0.000008 number of scf cycles = 8 number of bfgs steps = 6 energy old = -44.0023138345 Ry energy new = -44.0009940836 Ry CASE: energy _new > energy _old new trust radius = 0.0634126298 bohr new conv_thr = 0.0000000105 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.039036845 1.039036845 1.105855874 H -1.039036845 -1.039036845 1.105855874 Writing output data file H2O.save Check: negative starting charge= -0.004126 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.004095 negative rho (up, down): 0.107E-01 0.000E+00 total cpu time spent up to now is 177.64 secs per-process dynamical memory: 27.7 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): 0.107E-01 0.000E+00 total cpu time spent up to now is 181.44 secs total energy = -44.00225341 Ry Harris-Foulkes estimate = -44.00223259 Ry estimated scf accuracy < 0.00021263 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 2.0 negative rho (up, down): 0.107E-01 0.000E+00 total cpu time spent up to now is 184.35 secs total energy = -44.00226756 Ry Harris-Foulkes estimate = -44.00230546 Ry estimated scf accuracy < 0.00008859 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 2.0 negative rho (up, down): 0.107E-01 0.000E+00 total cpu time spent up to now is 187.25 secs total energy = -44.00229204 Ry Harris-Foulkes estimate = -44.00229523 Ry estimated scf accuracy < 0.00001710 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-07, avg # of iterations = 2.0 negative rho (up, down): 0.107E-01 0.000E+00 total cpu time spent up to now is 190.17 secs total energy = -44.00229462 Ry Harris-Foulkes estimate = -44.00229461 Ry estimated scf accuracy < 0.00000004 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-10, avg # of iterations = 3.0 negative rho (up, down): 0.107E-01 0.000E+00 total cpu time spent up to now is 193.27 secs total energy = -44.00229467 Ry Harris-Foulkes estimate = -44.00229468 Ry estimated scf accuracy < 0.00000001 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 2.0 negative rho (up, down): 0.107E-01 0.000E+00 total cpu time spent up to now is 196.04 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev): -25.2168 -13.1481 -9.1837 -7.2106 -1.3106 0.5274 0.7040 1.2096 highest occupied, lowest unoccupied level (ev): -7.2106 -1.3106 ! total energy = -44.00229467 Ry Harris-Foulkes estimate = -44.00229467 Ry estimated scf accuracy < 4.1E-10 Ry total all-electron energy = -152.763041 Ry The total energy is the sum of the following terms: one-electron contribution = -81.93595882 Ry hartree contribution = 42.53221495 Ry xc contribution = -8.40747955 Ry ewald contribution = 13.73074236 Ry one-center paw contrib. = -9.92181359 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.107E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.00754271 atom 2 type 2 force = -0.00113646 -0.00113646 0.00377135 atom 3 type 2 force = 0.00113646 0.00113646 0.00377135 Total force = 0.005798 Total SCF correction = 0.000007 number of scf cycles = 9 number of bfgs steps = 6 energy old = -44.0023138345 Ry energy new = -44.0022946662 Ry CASE: energy _new > energy _old new trust radius = 0.0315900649 bohr new conv_thr = 0.0000000105 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.030400498 1.030400498 1.124754680 H -1.030400498 -1.030400498 1.124754680 Writing output data file H2O.save Check: negative starting charge= -0.004095 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.004079 negative rho (up, down): 0.107E-01 0.000E+00 total cpu time spent up to now is 200.02 secs per-process dynamical memory: 27.7 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): 0.107E-01 0.000E+00 total cpu time spent up to now is 203.44 secs total energy = -44.00238586 Ry Harris-Foulkes estimate = -44.00238449 Ry estimated scf accuracy < 0.00002502 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-07, avg # of iterations = 2.0 negative rho (up, down): 0.107E-01 0.000E+00 total cpu time spent up to now is 206.30 secs total energy = -44.00238779 Ry Harris-Foulkes estimate = -44.00239237 Ry estimated scf accuracy < 0.00001060 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 2.0 negative rho (up, down): 0.107E-01 0.000E+00 total cpu time spent up to now is 209.21 secs total energy = -44.00239074 Ry Harris-Foulkes estimate = -44.00239101 Ry estimated scf accuracy < 0.00000184 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-08, avg # of iterations = 2.0 negative rho (up, down): 0.107E-01 0.000E+00 total cpu time spent up to now is 211.95 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5682 PWs) bands (ev): -25.2332 -13.0742 -9.2511 -7.2158 -1.3149 0.5215 0.7057 1.2127 highest occupied, lowest unoccupied level (ev): -7.2158 -1.3149 ! total energy = -44.00239103 Ry Harris-Foulkes estimate = -44.00239103 Ry estimated scf accuracy < 3.4E-09 Ry total all-electron energy = -152.763137 Ry The total energy is the sum of the following terms: one-electron contribution = -81.92121859 Ry hartree contribution = 42.52347024 Ry xc contribution = -8.40612890 Ry ewald contribution = 13.72409495 Ry one-center paw contrib. = -9.92260872 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.107E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.00111643 atom 2 type 2 force = 0.00038748 0.00038748 0.00055822 atom 3 type 2 force = -0.00038748 -0.00038748 0.00055822 Total force = 0.001106 Total SCF correction = 0.000020 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 = -44.0023910262 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.030400498 1.030400498 1.124754680 H -1.030400498 -1.030400498 1.124754680 Writing output data file H2O.save PWSCF : 3m33.86s CPU time, 3m43.45s wall time init_run : 5.03s CPU electrons : 170.38s CPU ( 10 calls, 17.038 s avg) update_pot : 15.13s CPU ( 9 calls, 1.681 s avg) forces : 17.08s CPU ( 10 calls, 1.708 s avg) Called by init_run: wfcinit : 0.30s CPU potinit : 1.60s CPU Called by electrons: c_bands : 51.03s CPU ( 55 calls, 0.928 s avg) sum_band : 30.95s CPU ( 55 calls, 0.563 s avg) v_of_rho : 57.60s CPU ( 65 calls, 0.886 s avg) newd : 20.35s CPU ( 65 calls, 0.313 s avg) mix_rho : 5.70s CPU ( 55 calls, 0.104 s avg) Called by c_bands: init_us_2 : 0.94s CPU ( 111 calls, 0.008 s avg) regterg : 50.14s CPU ( 55 calls, 0.912 s avg) Called by *egterg: h_psi : 47.02s CPU ( 226 calls, 0.208 s avg) s_psi : 0.30s CPU ( 226 calls, 0.001 s avg) g_psi : 0.64s CPU ( 170 calls, 0.004 s avg) rdiaghg : 0.12s CPU ( 216 calls, 0.001 s avg) Called by h_psi: add_vuspsi : 0.28s CPU ( 226 calls, 0.001 s avg) General routines calbec : 0.62s CPU ( 321 calls, 0.002 s avg) cft3 : 51.92s CPU ( 909 calls, 0.057 s avg) cft3s : 47.87s CPU ( 1606 calls, 0.030 s avg) davcio : 0.00s CPU ( 55 calls, 0.000 s avg) PAW routines PAW_pot : 13.90s CPU ( 65 calls, 0.214 s avg) PAW_ddot : 1.42s CPU ( 325 calls, 0.004 s avg) PAW_symme : 0.00s CPU ( 56 calls, 0.000 s avg)