Program PWSCF v.4.1 starts on 9Sep2009 at 13:13:28 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) = 20.0000 a.u. unit-cell volume = 8000.0000 (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)= 20.000000 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) = ( 0.0500000 0.0500000 0.0500000 ) 3 H tau( 3) = ( -0.0500000 -0.0500000 0.0500000 ) 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 = 1215.8542 ( 88755 G-vectors) FFT grid: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.35 Mb ( 11060, 8) NL pseudopotentials 2.03 Mb ( 11060, 12) Each V/rho on FFT grid 5.70 Mb ( 373248) Each G-vector array 0.68 Mb ( 88755) G-vector shells 0.01 Mb ( 1015) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.70 Mb ( 11060, 32) Each subspace H/S matrix 0.01 Mb ( 32, 32) Each matrix 0.00 Mb ( 12, 8) Arrays for rho mixing 45.56 Mb ( 373248, 8) alpha, beta MT = 2.00000000000000 0.250000000000000 Initial potential from superposition of free atoms Check: negative starting charge= -0.007494 starting charge 7.99999, renormalised to 8.00000 negative rho (up, down): 0.749E-02 0.000E+00 Starting wfc are 6 atomic + 2 random wfc total cpu time spent up to now is 7.76 secs per-process dynamical memory: 47.7 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 negative rho (up, down): 0.140E-01 0.000E+00 total cpu time spent up to now is 14.03 secs total energy = -43.77183796 Ry Harris-Foulkes estimate = -44.16130074 Ry estimated scf accuracy < 0.55218310 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-03, avg # of iterations = 2.0 negative rho (up, down): 0.152E-01 0.000E+00 total cpu time spent up to now is 18.91 secs total energy = -43.87762810 Ry Harris-Foulkes estimate = -44.12512294 Ry estimated scf accuracy < 0.52970858 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.62E-03, avg # of iterations = 2.0 negative rho (up, down): 0.194E-01 0.000E+00 total cpu time spent up to now is 23.71 secs total energy = -43.98633561 Ry Harris-Foulkes estimate = -43.98954781 Ry estimated scf accuracy < 0.00682303 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-05, avg # of iterations = 5.0 negative rho (up, down): 0.186E-01 0.000E+00 total cpu time spent up to now is 29.48 secs total energy = -43.98854397 Ry Harris-Foulkes estimate = -43.98886397 Ry estimated scf accuracy < 0.00083509 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 6.0 negative rho (up, down): 0.184E-01 0.000E+00 total cpu time spent up to now is 34.98 secs total energy = -43.98856355 Ry Harris-Foulkes estimate = -43.98859723 Ry estimated scf accuracy < 0.00007672 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.59E-07, avg # of iterations = 3.0 negative rho (up, down): 0.185E-01 0.000E+00 total cpu time spent up to now is 40.18 secs total energy = -43.98857718 Ry Harris-Foulkes estimate = -43.98857907 Ry estimated scf accuracy < 0.00000425 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-08, avg # of iterations = 2.0 negative rho (up, down): 0.185E-01 0.000E+00 total cpu time spent up to now is 44.76 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev): -25.8237 -13.8733 -9.1119 -7.3314 -1.1163 0.0196 0.3098 0.5578 highest occupied, lowest unoccupied level (ev): -7.3314 -1.1163 ! total energy = -43.98857803 Ry Harris-Foulkes estimate = -43.98857802 Ry estimated scf accuracy < 0.00000003 Ry total all-electron energy = -152.749324 Ry The total energy is the sum of the following terms: one-electron contribution = -83.29336437 Ry hartree contribution = 43.16999296 Ry xc contribution = -8.51451429 Ry ewald contribution = 14.56351319 Ry one-center paw contrib. = -9.91420551 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.185E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.15930293 atom 2 type 2 force = 0.07235099 0.07235099 0.07965147 atom 3 type 2 force = -0.07235099 -0.07235099 0.07965147 Total force = 0.183378 Total SCF correction = 0.000011 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -43.9885780254 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 1.197273161 1.197273161 1.217178728 H -1.197273161 -1.197273161 1.217178728 Writing output data file H2O.save Check: negative starting charge= -0.007494 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.007560 negative rho (up, down): 0.114E-01 0.000E+00 total cpu time spent up to now is 51.12 secs per-process dynamical memory: 47.4 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): 0.114E-01 0.000E+00 total cpu time spent up to now is 59.58 secs total energy = -43.91509242 Ry Harris-Foulkes estimate = -43.97534353 Ry estimated scf accuracy < 0.09071527 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): 0.115E-01 0.000E+00 total cpu time spent up to now is 64.36 secs total energy = -43.92944085 Ry Harris-Foulkes estimate = -43.99297931 Ry estimated scf accuracy < 0.15060295 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): 0.126E-01 0.000E+00 total cpu time spent up to now is 69.12 secs total energy = -43.95565214 Ry Harris-Foulkes estimate = -43.95561964 Ry estimated scf accuracy < 0.00037693 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-06, avg # of iterations = 3.0 negative rho (up, down): 0.127E-01 0.000E+00 total cpu time spent up to now is 74.35 secs total energy = -43.95580126 Ry Harris-Foulkes estimate = -43.95581600 Ry estimated scf accuracy < 0.00004372 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.46E-07, avg # of iterations = 2.0 negative rho (up, down): 0.127E-01 0.000E+00 total cpu time spent up to now is 79.08 secs total energy = -43.95580726 Ry Harris-Foulkes estimate = -43.95580713 Ry estimated scf accuracy < 0.00000049 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-09, avg # of iterations = 3.0 negative rho (up, down): 0.127E-01 0.000E+00 total cpu time spent up to now is 84.17 secs total energy = -43.95580754 Ry Harris-Foulkes estimate = -43.95580771 Ry estimated scf accuracy < 0.00000040 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 2.0 negative rho (up, down): 0.127E-01 0.000E+00 total cpu time spent up to now is 88.68 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev): -23.9468 -12.1445 -8.8965 -6.9487 -1.6012 -0.1869 0.0133 0.6200 highest occupied, lowest unoccupied level (ev): -6.9487 -1.6012 ! total energy = -43.95580761 Ry Harris-Foulkes estimate = -43.95580761 Ry estimated scf accuracy < 3.4E-09 Ry total all-electron energy = -152.716554 Ry The total energy is the sum of the following terms: one-electron contribution = -79.14576078 Ry hartree contribution = 41.22139527 Ry xc contribution = -8.19692330 Ry ewald contribution = 12.09976742 Ry one-center paw contrib. = -9.93428622 Ry convergence has been achieved in 7 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.127E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.15115905 atom 2 type 2 force = -0.10001412 -0.10001412 -0.07557953 atom 3 type 2 force = 0.10001412 0.10001412 -0.07557953 Total force = 0.226795 Total SCF correction = 0.000023 number of scf cycles = 2 number of bfgs steps = 1 energy old = -43.9885780254 Ry energy new = -43.9558076110 Ry CASE: energy _new > energy _old new trust radius = 0.2120972682 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.083682197 1.083682197 1.092126030 H -1.083682197 -1.083682197 1.092126030 Writing output data file H2O.save Check: negative starting charge= -0.007560 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.007546 negative rho (up, down): 0.130E-01 0.000E+00 total cpu time spent up to now is 94.99 secs per-process dynamical memory: 47.4 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): 0.145E-01 0.000E+00 total cpu time spent up to now is 102.79 secs total energy = -43.99194614 Ry Harris-Foulkes estimate = -44.00383140 Ry estimated scf accuracy < 0.01889484 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): 0.149E-01 0.000E+00 total cpu time spent up to now is 107.55 secs total energy = -43.99508964 Ry Harris-Foulkes estimate = -44.00500768 Ry estimated scf accuracy < 0.02177878 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): 0.157E-01 0.000E+00 total cpu time spent up to now is 112.33 secs total energy = -43.99942091 Ry Harris-Foulkes estimate = -43.99943795 Ry estimated scf accuracy < 0.00015443 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-06, avg # of iterations = 3.0 negative rho (up, down): 0.158E-01 0.000E+00 total cpu time spent up to now is 117.52 secs total energy = -43.99947299 Ry Harris-Foulkes estimate = -43.99947424 Ry estimated scf accuracy < 0.00000452 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-08, avg # of iterations = 2.0 negative rho (up, down): 0.158E-01 0.000E+00 total cpu time spent up to now is 122.40 secs total energy = -43.99947376 Ry Harris-Foulkes estimate = -43.99947370 Ry estimated scf accuracy < 0.00000017 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-09, avg # of iterations = 2.0 negative rho (up, down): 0.158E-01 0.000E+00 total cpu time spent up to now is 126.87 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev): -24.9214 -13.0727 -9.0083 -7.1490 -1.2495 -0.0620 0.2443 0.5862 highest occupied, lowest unoccupied level (ev): -7.1490 -1.2495 ! total energy = -43.99947379 Ry Harris-Foulkes estimate = -43.99947379 Ry estimated scf accuracy < 4.8E-09 Ry total all-electron energy = -152.760220 Ry The total energy is the sum of the following terms: one-electron contribution = -81.39943459 Ry hartree contribution = 42.28303207 Ry xc contribution = -8.36605004 Ry ewald contribution = 13.40570597 Ry one-center paw contrib. = -9.92272719 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.158E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.02451052 atom 2 type 2 force = -0.02973694 -0.02973694 -0.01225526 atom 3 type 2 force = 0.02973694 0.02973694 -0.01225526 Total force = 0.061948 Total SCF correction = 0.000010 number of scf cycles = 3 number of bfgs steps = 1 energy old = -43.9885780254 Ry energy new = -43.9994737936 Ry CASE: energy _new < energy _old new trust radius = 0.0520254293 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.058994413 1.058994413 1.080535114 H -1.058994413 -1.058994413 1.080535114 Writing output data file H2O.save Check: negative starting charge= -0.007546 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.007554 negative rho (up, down): 0.160E-01 0.000E+00 total cpu time spent up to now is 133.27 secs per-process dynamical memory: 47.4 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): 0.163E-01 0.000E+00 total cpu time spent up to now is 139.44 secs total energy = -44.00125126 Ry Harris-Foulkes estimate = -44.00171702 Ry estimated scf accuracy < 0.00073878 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-06, avg # of iterations = 3.0 negative rho (up, down): 0.164E-01 0.000E+00 total cpu time spent up to now is 144.49 secs total energy = -44.00138268 Ry Harris-Foulkes estimate = -44.00174242 Ry estimated scf accuracy < 0.00077579 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-06, avg # of iterations = 2.0 negative rho (up, down): 0.165E-01 0.000E+00 total cpu time spent up to now is 149.28 secs total energy = -44.00153773 Ry Harris-Foulkes estimate = -44.00153841 Ry estimated scf accuracy < 0.00000575 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-08, avg # of iterations = 2.0 negative rho (up, down): 0.165E-01 0.000E+00 total cpu time spent up to now is 154.13 secs total energy = -44.00153960 Ry Harris-Foulkes estimate = -44.00153964 Ry estimated scf accuracy < 0.00000020 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 2.0 negative rho (up, down): 0.165E-01 0.000E+00 total cpu time spent up to now is 158.69 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev): -25.1318 -13.2167 -9.0675 -7.1928 -1.2121 -0.0431 0.2644 0.5782 highest occupied, lowest unoccupied level (ev): -7.1928 -1.2121 ! total energy = -44.00153964 Ry Harris-Foulkes estimate = -44.00153963 Ry estimated scf accuracy < 6.8E-09 Ry total all-electron energy = -152.762286 Ry The total energy is the sum of the following terms: one-electron contribution = -81.82793047 Ry hartree contribution = 42.48313376 Ry xc contribution = -8.39912787 Ry ewald contribution = 13.66350173 Ry one-center paw contrib. = -9.92111678 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.165E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.00704819 atom 2 type 2 force = -0.00952823 -0.00952823 0.00352410 atom 3 type 2 force = 0.00952823 0.00952823 0.00352410 Total force = 0.019697 Total SCF correction = 0.000014 number of scf cycles = 4 number of bfgs steps = 2 energy old = -43.9994737936 Ry energy new = -44.0015396364 Ry CASE: energy _new < energy _old new trust radius = 0.0260107950 bohr new conv_thr = 0.0000000953 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.046456691 1.046456691 1.085423033 H -1.046456691 -1.046456691 1.085423033 Writing output data file H2O.save Check: negative starting charge= -0.007554 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.007538 negative rho (up, down): 0.166E-01 0.000E+00 total cpu time spent up to now is 165.12 secs per-process dynamical memory: 47.4 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): 0.167E-01 0.000E+00 total cpu time spent up to now is 170.71 secs total energy = -44.00184198 Ry Harris-Foulkes estimate = -44.00188174 Ry estimated scf accuracy < 0.00007537 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-07, avg # of iterations = 2.0 negative rho (up, down): 0.167E-01 0.000E+00 total cpu time spent up to now is 175.47 secs total energy = -44.00185379 Ry Harris-Foulkes estimate = -44.00188283 Ry estimated scf accuracy < 0.00006063 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-07, avg # of iterations = 2.0 negative rho (up, down): 0.167E-01 0.000E+00 total cpu time spent up to now is 180.26 secs total energy = -44.00186716 Ry Harris-Foulkes estimate = -44.00186735 Ry estimated scf accuracy < 0.00000145 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 2.0 negative rho (up, down): 0.167E-01 0.000E+00 total cpu time spent up to now is 184.84 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev): -25.2154 -13.2338 -9.1201 -7.2111 -1.2022 -0.0380 0.2719 0.5750 highest occupied, lowest unoccupied level (ev): -7.2111 -1.2022 ! total energy = -44.00186747 Ry Harris-Foulkes estimate = -44.00186746 Ry estimated scf accuracy < 0.00000002 Ry total all-electron energy = -152.762614 Ry The total energy is the sum of the following terms: one-electron contribution = -81.97397078 Ry hartree contribution = 42.55081988 Ry xc contribution = -8.41045401 Ry ewald contribution = 13.75267349 Ry one-center paw contrib. = -9.92093605 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.167E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.01639525 atom 2 type 2 force = -0.00123582 -0.00123582 0.00819763 atom 3 type 2 force = 0.00123582 0.00123582 0.00819763 Total force = 0.011854 Total SCF correction = 0.000038 number of scf cycles = 5 number of bfgs steps = 3 energy old = -44.0015396364 Ry energy new = -44.0018674736 Ry CASE: energy _new < energy _old new trust radius = 0.0240968495 bohr new conv_thr = 0.0000000328 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.038549376 1.038549376 1.098279075 H -1.038549376 -1.038549376 1.098279075 Writing output data file H2O.save Check: negative starting charge= -0.007538 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.007520 negative rho (up, down): 0.167E-01 0.000E+00 total cpu time spent up to now is 191.23 secs per-process dynamical memory: 47.4 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): 0.167E-01 0.000E+00 total cpu time spent up to now is 196.84 secs total energy = -44.00206151 Ry Harris-Foulkes estimate = -44.00205772 Ry estimated scf accuracy < 0.00001036 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): 0.167E-01 0.000E+00 total cpu time spent up to now is 201.38 secs total energy = -44.00206249 Ry Harris-Foulkes estimate = -44.00206200 Ry estimated scf accuracy < 0.00000101 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 2.0 negative rho (up, down): 0.167E-01 0.000E+00 total cpu time spent up to now is 206.16 secs total energy = -44.00206258 Ry Harris-Foulkes estimate = -44.00206264 Ry estimated scf accuracy < 0.00000020 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-09, avg # of iterations = 2.0 negative rho (up, down): 0.167E-01 0.000E+00 total cpu time spent up to now is 210.73 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev): -25.2440 -13.1924 -9.1736 -7.2187 -1.2029 -0.0391 0.2743 0.5743 highest occupied, lowest unoccupied level (ev): -7.2187 -1.2029 ! total energy = -44.00206262 Ry Harris-Foulkes estimate = -44.00206263 Ry estimated scf accuracy < 0.00000002 Ry total all-electron energy = -152.762809 Ry The total energy is the sum of the following terms: one-electron contribution = -81.99608909 Ry hartree contribution = 42.56022334 Ry xc contribution = -8.41212603 Ry ewald contribution = 13.76734015 Ry one-center paw contrib. = -9.92141099 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.167E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.01451053 atom 2 type 2 force = 0.00141961 0.00141961 0.00725527 atom 3 type 2 force = -0.00141961 -0.00141961 0.00725527 Total force = 0.010646 Total SCF correction = 0.000057 number of scf cycles = 6 number of bfgs steps = 4 energy old = -44.0018674736 Ry energy new = -44.0020626173 Ry CASE: energy _new < energy _old new trust radius = 0.0722905484 bohr new conv_thr = 0.0000000195 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.021970129 1.021970129 1.143701744 H -1.021970129 -1.021970129 1.143701744 Writing output data file H2O.save Check: negative starting charge= -0.007520 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.007457 negative rho (up, down): 0.165E-01 0.000E+00 total cpu time spent up to now is 217.13 secs per-process dynamical memory: 47.4 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): 0.164E-01 0.000E+00 total cpu time spent up to now is 223.41 secs total energy = -44.00209788 Ry Harris-Foulkes estimate = -44.00214747 Ry estimated scf accuracy < 0.00020913 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): 0.164E-01 0.000E+00 total cpu time spent up to now is 228.21 secs total energy = -44.00212120 Ry Harris-Foulkes estimate = -44.00219479 Ry estimated scf accuracy < 0.00015981 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-06, avg # of iterations = 2.0 negative rho (up, down): 0.165E-01 0.000E+00 total cpu time spent up to now is 232.99 secs total energy = -44.00215843 Ry Harris-Foulkes estimate = -44.00215814 Ry estimated scf accuracy < 0.00000721 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-08, avg # of iterations = 2.0 negative rho (up, down): 0.165E-01 0.000E+00 total cpu time spent up to now is 237.82 secs total energy = -44.00215945 Ry Harris-Foulkes estimate = -44.00215947 Ry estimated scf accuracy < 0.00000006 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-10, avg # of iterations = 3.0 negative rho (up, down): 0.165E-01 0.000E+00 total cpu time spent up to now is 242.55 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev): -25.2503 -13.0000 -9.3211 -7.2241 -1.2188 -0.0494 0.2765 0.5737 highest occupied, lowest unoccupied level (ev): -7.2241 -1.2188 ! total energy = -44.00215947 Ry Harris-Foulkes estimate = -44.00215948 Ry estimated scf accuracy < 6.7E-09 Ry total all-electron energy = -152.762906 Ry The total energy is the sum of the following terms: one-electron contribution = -81.89907178 Ry hartree contribution = 42.51082369 Ry xc contribution = -8.40410290 Ry ewald contribution = 13.71367152 Ry one-center paw contrib. = -9.92348000 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.165E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 0.00552444 atom 2 type 2 force = 0.00184515 0.00184515 -0.00276222 atom 3 type 2 force = -0.00184515 -0.00184515 -0.00276222 Total force = 0.005374 Total SCF correction = 0.000028 number of scf cycles = 7 number of bfgs steps = 5 energy old = -44.0020626173 Ry energy new = -44.0021594749 Ry CASE: energy _new < energy _old new trust radius = 0.1590392064 bohr new conv_thr = 0.0000000100 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.065043620 1.065043620 1.049170885 H -1.065043620 -1.065043620 1.049170885 Writing output data file H2O.save Check: negative starting charge= -0.007457 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.007564 negative rho (up, down): 0.156E-01 0.000E+00 total cpu time spent up to now is 248.95 secs per-process dynamical memory: 47.4 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): 0.162E-01 0.000E+00 total cpu time spent up to now is 255.49 secs total energy = -44.00071615 Ry Harris-Foulkes estimate = -44.00069920 Ry estimated scf accuracy < 0.00062511 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-06, avg # of iterations = 2.0 negative rho (up, down): 0.164E-01 0.000E+00 total cpu time spent up to now is 260.27 secs total energy = -44.00076191 Ry Harris-Foulkes estimate = -44.00089520 Ry estimated scf accuracy < 0.00030399 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-06, avg # of iterations = 2.0 negative rho (up, down): 0.167E-01 0.000E+00 total cpu time spent up to now is 265.05 secs total energy = -44.00084398 Ry Harris-Foulkes estimate = -44.00085033 Ry estimated scf accuracy < 0.00004406 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-07, avg # of iterations = 2.0 negative rho (up, down): 0.167E-01 0.000E+00 total cpu time spent up to now is 269.88 secs total energy = -44.00085009 Ry Harris-Foulkes estimate = -44.00085011 Ry estimated scf accuracy < 0.00000012 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-09, avg # of iterations = 3.0 negative rho (up, down): 0.167E-01 0.000E+00 total cpu time spent up to now is 275.03 secs total energy = -44.00085018 Ry Harris-Foulkes estimate = -44.00085019 Ry estimated scf accuracy < 0.00000001 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-10, avg # of iterations = 2.0 negative rho (up, down): 0.167E-01 0.000E+00 total cpu time spent up to now is 279.45 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev): -25.1625 -13.3577 -8.9850 -7.1966 -1.1978 -0.0347 0.2665 0.5779 highest occupied, lowest unoccupied level (ev): -7.1966 -1.1978 ! total energy = -44.00085019 Ry Harris-Foulkes estimate = -44.00085019 Ry estimated scf accuracy < 4.5E-10 Ry total all-electron energy = -152.761596 Ry The total energy is the sum of the following terms: one-electron contribution = -81.95632439 Ry hartree contribution = 42.54544732 Ry xc contribution = -8.40921719 Ry ewald contribution = 13.73872881 Ry one-center paw contrib. = -9.91948474 Ry convergence has been achieved in 6 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.167E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.02490111 atom 2 type 2 force = -0.00597669 -0.00597669 0.01245056 atom 3 type 2 force = 0.00597669 0.00597669 0.01245056 Total force = 0.021282 Total SCF correction = 0.000007 number of scf cycles = 8 number of bfgs steps = 6 energy old = -44.0021594749 Ry energy new = -44.0008501867 Ry CASE: energy _new > energy _old new trust radius = 0.0637252952 bohr new conv_thr = 0.0000000100 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.039229212 1.039229212 1.105824248 H -1.039229212 -1.039229212 1.105824248 Writing output data file H2O.save Check: negative starting charge= -0.007564 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.007520 negative rho (up, down): 0.164E-01 0.000E+00 total cpu time spent up to now is 285.85 secs per-process dynamical memory: 47.4 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): 0.165E-01 0.000E+00 total cpu time spent up to now is 292.16 secs total energy = -44.00210384 Ry Harris-Foulkes estimate = -44.00208454 Ry estimated scf accuracy < 0.00021309 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): 0.165E-01 0.000E+00 total cpu time spent up to now is 296.95 secs total energy = -44.00211815 Ry Harris-Foulkes estimate = -44.00215751 Ry estimated scf accuracy < 0.00009177 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): 0.166E-01 0.000E+00 total cpu time spent up to now is 301.77 secs total energy = -44.00214334 Ry Harris-Foulkes estimate = -44.00214656 Ry estimated scf accuracy < 0.00001727 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-07, avg # of iterations = 2.0 negative rho (up, down): 0.166E-01 0.000E+00 total cpu time spent up to now is 306.60 secs total energy = -44.00214592 Ry Harris-Foulkes estimate = -44.00214592 Ry estimated scf accuracy < 0.00000003 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-10, avg # of iterations = 3.0 negative rho (up, down): 0.166E-01 0.000E+00 total cpu time spent up to now is 311.43 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev): -25.2188 -13.1500 -9.1859 -7.2139 -1.2088 -0.0428 0.2722 0.5747 highest occupied, lowest unoccupied level (ev): -7.2139 -1.2088 ! total energy = -44.00214596 Ry Harris-Foulkes estimate = -44.00214597 Ry estimated scf accuracy < 7.0E-09 Ry total all-electron energy = -152.762892 Ry The total energy is the sum of the following terms: one-electron contribution = -81.93195248 Ry hartree contribution = 42.52952555 Ry xc contribution = -8.40705077 Ry ewald contribution = 13.72920893 Ry one-center paw contrib. = -9.92187719 Ry convergence has been achieved in 5 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.166E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.00755498 atom 2 type 2 force = -0.00115086 -0.00115086 0.00377749 atom 3 type 2 force = 0.00115086 0.00115086 0.00377749 Total force = 0.005817 Total SCF correction = 0.000029 number of scf cycles = 9 number of bfgs steps = 6 energy old = -44.0021594749 Ry energy new = -44.0021459598 Ry CASE: energy _new > energy _old new trust radius = 0.0317813376 bohr new conv_thr = 0.0000000100 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.030577649 1.030577649 1.124811326 H -1.030577649 -1.030577649 1.124811326 Writing output data file H2O.save Check: negative starting charge= -0.007520 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.007492 negative rho (up, down): 0.166E-01 0.000E+00 total cpu time spent up to now is 317.84 secs per-process dynamical memory: 47.4 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): 0.166E-01 0.000E+00 total cpu time spent up to now is 323.43 secs total energy = -44.00223509 Ry Harris-Foulkes estimate = -44.00223436 Ry estimated scf accuracy < 0.00002610 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-07, avg # of iterations = 2.0 negative rho (up, down): 0.166E-01 0.000E+00 total cpu time spent up to now is 328.21 secs total energy = -44.00223706 Ry Harris-Foulkes estimate = -44.00224237 Ry estimated scf accuracy < 0.00001203 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 2.0 negative rho (up, down): 0.166E-01 0.000E+00 total cpu time spent up to now is 333.02 secs total energy = -44.00224033 Ry Harris-Foulkes estimate = -44.00224061 Ry estimated scf accuracy < 0.00000186 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-08, avg # of iterations = 2.0 negative rho (up, down): 0.166E-01 0.000E+00 total cpu time spent up to now is 337.56 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11060 PWs) bands (ev): -25.2351 -13.0758 -9.2534 -7.2189 -1.2138 -0.0461 0.2741 0.5740 highest occupied, lowest unoccupied level (ev): -7.2189 -1.2138 ! total energy = -44.00224062 Ry Harris-Foulkes estimate = -44.00224061 Ry estimated scf accuracy < 3.0E-09 Ry total all-electron energy = -152.762987 Ry The total energy is the sum of the following terms: one-electron contribution = -81.91673979 Ry hartree contribution = 42.52050202 Ry xc contribution = -8.40565075 Ry ewald contribution = 13.72232735 Ry one-center paw contrib. = -9.92267944 Ry convergence has been achieved in 4 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.166E-01 0.000E+00 atom 1 type 1 force = 0.00000000 0.00000000 -0.00109464 atom 2 type 2 force = 0.00039551 0.00039551 0.00054732 atom 3 type 2 force = -0.00039551 -0.00039551 0.00054732 Total force = 0.001107 Total SCF correction = 0.000011 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 = -44.0022406163 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.030577649 1.030577649 1.124811326 H -1.030577649 -1.030577649 1.124811326 Writing output data file H2O.save PWSCF : 5m40.63s CPU time, 5m57.02s wall time init_run : 6.99s CPU electrons : 272.30s CPU ( 10 calls, 27.230 s avg) update_pot : 23.48s CPU ( 9 calls, 2.609 s avg) forces : 28.36s CPU ( 10 calls, 2.836 s avg) Called by init_run: wfcinit : 0.76s CPU potinit : 1.98s CPU Called by electrons: c_bands : 83.02s CPU ( 53 calls, 1.566 s avg) sum_band : 54.06s CPU ( 53 calls, 1.020 s avg) v_of_rho : 89.51s CPU ( 63 calls, 1.421 s avg) newd : 37.81s CPU ( 63 calls, 0.600 s avg) mix_rho : 8.06s CPU ( 53 calls, 0.152 s avg) Called by c_bands: init_us_2 : 1.75s CPU ( 107 calls, 0.016 s avg) regterg : 81.37s CPU ( 53 calls, 1.535 s avg) Called by *egterg: h_psi : 75.50s CPU ( 211 calls, 0.358 s avg) s_psi : 0.63s CPU ( 211 calls, 0.003 s avg) g_psi : 1.15s CPU ( 157 calls, 0.007 s avg) rdiaghg : 0.12s CPU ( 201 calls, 0.001 s avg) Called by h_psi: add_vuspsi : 0.60s CPU ( 211 calls, 0.003 s avg) General routines calbec : 1.08s CPU ( 304 calls, 0.004 s avg) cft3 : 75.26s CPU ( 885 calls, 0.085 s avg) cft3s : 76.76s CPU ( 1524 calls, 0.050 s avg) davcio : 0.00s CPU ( 53 calls, 0.000 s avg) PAW routines PAW_pot : 13.50s CPU ( 63 calls, 0.214 s avg) PAW_ddot : 1.21s CPU ( 282 calls, 0.004 s avg) PAW_symme : 0.00s CPU ( 54 calls, 0.000 s avg)