Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:48:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Serial multi-threaded version, running on 4 processor cores Reading input from langevin.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file H.pbe-rrkjus.UPF: wavefunction(s) 1S renormalized gamma-point specific algorithms are used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 577 293 69 15561 5521 683 bravais-lattice index = 8 lattice parameter (alat) = 6.0000 a.u. unit-cell volume = 324.0000 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 2.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 25.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) nstep = 10 celldm(1)= 6.000000 celldm(2)= 1.000000 celldm(3)= 1.500000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.500000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 0.666667 ) PseudoPot. # 1 for H read from file: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/H.pbe-rrkjus.UPF MD5 check sum: 7cc9d459525c9a0585f487a71c3c9563 Pseudo is Ultrasoft, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 1061 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00100 H ( 1.00) No symmetry found Cartesian axes site n. atom positions (alat units) 1 H tau( 1) = ( 0.4724315 0.4724315 0.9129549 ) 2 H tau( 2) = ( 0.4724315 0.4724315 0.6618169 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 7781 G-vectors FFT dimensions: ( 27, 27, 45) Smooth grid: 2761 G-vectors FFT dimensions: ( 20, 20, 30) Estimated max dynamical RAM per process > 6.39MB Initial potential from superposition of free atoms starting charge 1.80759, renormalised to 2.00000 Starting wfc are 2 randomized atomic wfcs + 18 random wfc total cpu time spent up to now is 0.1 secs per-process dynamical memory: 4.7 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 0.2 secs total energy = -2.47830616 Ry Harris-Foulkes estimate = -2.59810230 Ry estimated scf accuracy < 0.40152494 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 0.2 secs total energy = -2.39240911 Ry Harris-Foulkes estimate = -2.48324473 Ry estimated scf accuracy < 0.15570422 Ry iteration # 3 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.79E-03, avg # of iterations = 1.0 total cpu time spent up to now is 0.3 secs total energy = -2.41848701 Ry Harris-Foulkes estimate = -2.41460200 Ry estimated scf accuracy < 0.00279673 Ry iteration # 4 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 5.0 total cpu time spent up to now is 0.3 secs total energy = -2.41287140 Ry Harris-Foulkes estimate = -2.42245879 Ry estimated scf accuracy < 0.01883856 Ry iteration # 5 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 1.0 total cpu time spent up to now is 0.4 secs total energy = -2.41483195 Ry Harris-Foulkes estimate = -2.41486029 Ry estimated scf accuracy < 0.00008138 Ry iteration # 6 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.07E-06, avg # of iterations = 2.0 total cpu time spent up to now is 0.4 secs total energy = -2.41482111 Ry Harris-Foulkes estimate = -2.41488335 Ry estimated scf accuracy < 0.00011825 Ry iteration # 7 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.07E-06, avg # of iterations = 1.0 total cpu time spent up to now is 0.4 secs total energy = -2.41483355 Ry Harris-Foulkes estimate = -2.41483324 Ry estimated scf accuracy < 0.00000154 Ry iteration # 8 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.70E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.5 secs total energy = -2.41483317 Ry Harris-Foulkes estimate = -2.41483356 Ry estimated scf accuracy < 0.00000115 Ry iteration # 9 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.73E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): -10.6135 0.7824 1.0443 6.8396 10.1431 10.1431 11.8810 12.8825 15.8852 17.7482 17.7482 17.9585 17.9585 18.7675 19.0055 21.9081 22.5995 24.8714 25.6353 25.6353 highest occupied, lowest unoccupied level (ev): -10.6135 0.7824 ! total energy = -2.41483354 Ry Harris-Foulkes estimate = -2.41483332 Ry estimated scf accuracy < 1.2E-09 Ry convergence has been achieved in 9 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000006 -0.00000008 0.00001913 atom 2 type 1 force = 0.00000006 0.00000008 -0.00001913 Total force = 0.000027 Total SCF correction = 0.000003 Over-damped Langevin Dynamics Calculation Integration step = 1.00 a.u., Entering Dynamics: iteration = 1 |F| = 2.7047076744861084E-005 |CHI| = 3.4974192807008017E-002 ATOMIC_POSITIONS (angstrom) H 1.500000000 1.500000000 2.911786381 0 0 1 H 1.500000000 1.500000000 2.088213619 0 0 1 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.6 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 total cpu time spent up to now is 0.7 secs total energy = -2.41425391 Ry Harris-Foulkes estimate = -2.41436340 Ry estimated scf accuracy < 0.00039767 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-05, avg # of iterations = 1.0 total cpu time spent up to now is 0.7 secs total energy = -2.41419994 Ry Harris-Foulkes estimate = -2.41426255 Ry estimated scf accuracy < 0.00013322 Ry iteration # 3 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.66E-06, avg # of iterations = 1.0 total cpu time spent up to now is 0.8 secs total energy = -2.41421594 Ry Harris-Foulkes estimate = -2.41421540 Ry estimated scf accuracy < 0.00000094 Ry iteration # 4 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.71E-08, avg # of iterations = 1.0 total cpu time spent up to now is 0.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): -10.5070 0.8149 0.8765 6.8318 10.1205 10.1205 11.8576 12.6916 15.8995 17.6897 17.6897 17.9477 17.9477 18.7324 18.9888 21.8563 22.5571 24.8374 25.6114 25.6114 highest occupied, lowest unoccupied level (ev): -10.5070 0.8149 ! total energy = -2.41421614 Ry Harris-Foulkes estimate = -2.41421594 Ry estimated scf accuracy < 6.6E-09 Ry convergence has been achieved in 4 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 -0.00000000 -0.02430100 atom 2 type 1 force = 0.00000000 0.00000000 0.02430100 Total force = 0.034367 Total SCF correction = 0.000015 Entering Dynamics: iteration = 2 |F| = 3.4366797647062394E-002 |CHI| = 1.3912920532596310E-002 ATOMIC_POSITIONS (angstrom) H 1.500000000 1.500000000 2.904132851 0 0 1 H 1.500000000 1.500000000 2.095867149 0 0 1 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 0.9 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 total cpu time spent up to now is 0.9 secs total energy = -2.41473632 Ry Harris-Foulkes estimate = -2.41477268 Ry estimated scf accuracy < 0.00013321 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.66E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1.0 secs total energy = -2.41471784 Ry Harris-Foulkes estimate = -2.41473913 Ry estimated scf accuracy < 0.00004494 Ry iteration # 3 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1.0 secs total energy = -2.41472327 Ry Harris-Foulkes estimate = -2.41472311 Ry estimated scf accuracy < 0.00000029 Ry iteration # 4 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): -10.5688 0.7959 0.9749 6.8367 10.1335 10.1335 11.8712 12.8023 15.8915 17.7240 17.7240 17.9536 17.9537 18.7529 18.9983 21.8865 22.5823 24.8575 25.6253 25.6253 highest occupied, lowest unoccupied level (ev): -10.5688 0.7959 ! total energy = -2.41472335 Ry Harris-Foulkes estimate = -2.41472328 Ry estimated scf accuracy < 1.0E-09 Ry convergence has been achieved in 4 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000003 -0.00000003 -0.01058079 atom 2 type 1 force = 0.00000003 0.00000003 0.01058079 Total force = 0.014964 Total SCF correction = 0.000023 Entering Dynamics: iteration = 3 |F| = 1.4963502670145210E-002 |CHI| = 1.1124427890148839E-002 ATOMIC_POSITIONS (angstrom) H 1.500000000 1.500000000 2.902696328 0 0 1 H 1.500000000 1.500000000 2.097303672 0 0 1 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1.1 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 total cpu time spent up to now is 1.2 secs total energy = -2.41477392 Ry Harris-Foulkes estimate = -2.41477523 Ry estimated scf accuracy < 0.00000478 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.39E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1.2 secs total energy = -2.41477327 Ry Harris-Foulkes estimate = -2.41477402 Ry estimated scf accuracy < 0.00000161 Ry iteration # 3 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.03E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1.3 secs total energy = -2.41477346 Ry Harris-Foulkes estimate = -2.41477345 Ry estimated scf accuracy < 0.00000001 Ry iteration # 4 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.35E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): -10.5804 0.7924 0.9933 6.8375 10.1361 10.1361 11.8737 12.8233 15.8902 17.7304 17.7304 17.9551 17.9551 18.7567 19.0002 21.8922 22.5868 24.8611 25.6279 25.6279 highest occupied, lowest unoccupied level (ev): -10.5804 0.7924 ! total energy = -2.41477346 Ry Harris-Foulkes estimate = -2.41477346 Ry estimated scf accuracy < 7.1E-12 Ry convergence has been achieved in 4 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000001 -0.00000001 -0.00786347 atom 2 type 1 force = 0.00000001 0.00000001 0.00786347 Total force = 0.011121 Total SCF correction = 0.000004 Entering Dynamics: iteration = 4 |F| = 1.1120626985838314E-002 |CHI| = 0.13925736566619396 ATOMIC_POSITIONS (angstrom) H 1.500000000 1.500000000 2.846427170 0 0 1 H 1.500000000 1.500000000 2.153572830 0 0 1 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1.4 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1.5 secs total energy = -2.40247168 Ry Harris-Foulkes estimate = -2.40479689 Ry estimated scf accuracy < 0.00848442 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.24E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1.5 secs total energy = -2.40122566 Ry Harris-Foulkes estimate = -2.40264499 Ry estimated scf accuracy < 0.00288716 Ry iteration # 3 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1.5 secs total energy = -2.40159059 Ry Harris-Foulkes estimate = -2.40158281 Ry estimated scf accuracy < 0.00001522 Ry iteration # 4 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.61E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1.6 secs total energy = -2.40159082 Ry Harris-Foulkes estimate = -2.40159245 Ry estimated scf accuracy < 0.00000568 Ry iteration # 5 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.84E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): -11.0869 0.6462 1.6798 6.8505 10.2437 10.2437 11.9756 13.7100 15.8168 17.9735 17.9735 18.0058 18.0059 18.9020 19.0714 22.1273 22.7414 25.0020 25.7317 25.7317 highest occupied, lowest unoccupied level (ev): -11.0869 0.6462 ! total energy = -2.40159334 Ry Harris-Foulkes estimate = -2.40159161 Ry estimated scf accuracy < 9.6E-09 Ry convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000030 0.00000030 0.15131497 atom 2 type 1 force = -0.00000030 -0.00000030 -0.15131497 Total force = 0.213992 Total SCF correction = 0.000059 Entering Dynamics: iteration = 5 |F| = 0.21399168829675497 |CHI| = 1.6049071513238565E-003 ATOMIC_POSITIONS (angstrom) H 1.500000000 1.500000000 2.925899073 0 0 1 H 1.500000000 1.500000000 2.074100927 0 0 1 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 1.7 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 total cpu time spent up to now is 1.8 secs total energy = -2.41372364 Ry Harris-Foulkes estimate = -2.41842662 Ry estimated scf accuracy < 0.01624899 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.12E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1.8 secs total energy = -2.41168774 Ry Harris-Foulkes estimate = -2.41412591 Ry estimated scf accuracy < 0.00528059 Ry iteration # 3 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.64E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1.9 secs total energy = -2.41231593 Ry Harris-Foulkes estimate = -2.41228837 Ry estimated scf accuracy < 0.00005548 Ry iteration # 4 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.77E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1.9 secs total energy = -2.41231711 Ry Harris-Foulkes estimate = -2.41231761 Ry estimated scf accuracy < 0.00000752 Ry iteration # 5 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.76E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1.9 secs total energy = -2.41231946 Ry Harris-Foulkes estimate = -2.41231789 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.73E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): -10.3947 0.6943 0.8497 6.8228 10.0986 10.0986 11.8340 12.4961 15.9130 17.6269 17.6269 17.9365 17.9366 18.6952 18.9721 21.8027 22.5095 24.8023 25.5875 25.5875 highest occupied, lowest unoccupied level (ev): -10.3947 0.6943 ! total energy = -2.41232099 Ry Harris-Foulkes estimate = -2.41231947 Ry estimated scf accuracy < 6.8E-09 Ry convergence has been achieved in 6 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 -0.00000000 -0.04616430 atom 2 type 1 force = 0.00000000 0.00000000 0.04616430 Total force = 0.065286 Total SCF correction = 0.000087 Entering Dynamics: iteration = 6 |F| = 6.5286186083340345E-002 |CHI| = 6.4140020356836899E-002 ATOMIC_POSITIONS (angstrom) H 1.500000000 1.500000000 2.877469755 0 0 1 H 1.500000000 1.500000000 2.122530245 0 0 1 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 2.1 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 total cpu time spent up to now is 2.1 secs total energy = -2.41351683 Ry Harris-Foulkes estimate = -2.41501510 Ry estimated scf accuracy < 0.00551859 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-04, avg # of iterations = 1.0 total cpu time spent up to now is 2.2 secs total energy = -2.41271418 Ry Harris-Foulkes estimate = -2.41362784 Ry estimated scf accuracy < 0.00188303 Ry iteration # 3 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.42E-05, avg # of iterations = 1.0 total cpu time spent up to now is 2.2 secs total energy = -2.41294655 Ry Harris-Foulkes estimate = -2.41294105 Ry estimated scf accuracy < 0.00000997 Ry iteration # 4 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.98E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2.2 secs total energy = -2.41294738 Ry Harris-Foulkes estimate = -2.41294732 Ry estimated scf accuracy < 0.00000215 Ry iteration # 5 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): -10.7964 0.7279 1.3097 6.8476 10.1817 10.1817 11.9191 13.2071 15.8574 17.8415 17.8415 17.9763 17.9763 18.8230 19.0328 21.9949 22.6619 24.9258 25.6738 25.6738 highest occupied, lowest unoccupied level (ev): -10.7964 0.7279 ! total energy = -2.41294903 Ry Harris-Foulkes estimate = -2.41294769 Ry estimated scf accuracy < 9.2E-09 Ry convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000023 0.00000023 0.04934826 atom 2 type 1 force = -0.00000023 -0.00000023 -0.04934826 Total force = 0.069789 Total SCF correction = 0.000060 Entering Dynamics: iteration = 7 |F| = 6.9788978460240486E-002 |CHI| = 0.12086289536750185 ATOMIC_POSITIONS (angstrom) H 1.500000000 1.500000000 2.948808787 0 0 1 H 1.500000000 1.500000000 2.051191213 0 0 1 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 2.4 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 total cpu time spent up to now is 2.4 secs total energy = -2.40807627 Ry Harris-Foulkes estimate = -2.41130318 Ry estimated scf accuracy < 0.01140004 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.70E-04, avg # of iterations = 1.0 total cpu time spent up to now is 2.5 secs total energy = -2.40661469 Ry Harris-Foulkes estimate = -2.40834170 Ry estimated scf accuracy < 0.00376323 Ry iteration # 3 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.88E-04, avg # of iterations = 1.0 total cpu time spent up to now is 2.5 secs total energy = -2.40705321 Ry Harris-Foulkes estimate = -2.40703474 Ry estimated scf accuracy < 0.00003577 Ry iteration # 4 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2.6 secs total energy = -2.40705470 Ry Harris-Foulkes estimate = -2.40705411 Ry estimated scf accuracy < 0.00000403 Ry iteration # 5 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.02E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2.6 secs total energy = -2.40705633 Ry Harris-Foulkes estimate = -2.40705510 Ry estimated scf accuracy < 0.00000003 Ry iteration # 6 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): -10.2247 0.3932 0.9034 6.8018 10.0643 10.0643 11.7950 12.1976 15.9333 17.5228 17.5228 17.9177 17.9177 18.6331 18.9421 21.7185 22.4238 24.7443 25.5481 25.5481 highest occupied, lowest unoccupied level (ev): -10.2247 0.3932 ! total energy = -2.40705753 Ry Harris-Foulkes estimate = -2.40705634 Ry estimated scf accuracy < 2.5E-09 Ry convergence has been achieved in 6 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.07406972 atom 2 type 1 force = -0.00000000 -0.00000000 0.07406972 Total force = 0.104750 Total SCF correction = 0.000071 Entering Dynamics: iteration = 8 |F| = 0.10475040068891349 |CHI| = 0.10045823045701396 ATOMIC_POSITIONS (angstrom) H 1.500000000 1.500000000 2.947202722 0 0 1 H 1.500000000 1.500000000 2.052797278 0 0 1 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 2.7 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 total cpu time spent up to now is 2.8 secs total energy = -2.40750230 Ry Harris-Foulkes estimate = -2.40750361 Ry estimated scf accuracy < 0.00000490 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-07, avg # of iterations = 1.0 total cpu time spent up to now is 2.8 secs total energy = -2.40750162 Ry Harris-Foulkes estimate = -2.40750240 Ry estimated scf accuracy < 0.00000167 Ry iteration # 3 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.37E-08, avg # of iterations = 1.0 total cpu time spent up to now is 2.9 secs total energy = -2.40750181 Ry Harris-Foulkes estimate = -2.40750181 Ry estimated scf accuracy < 0.00000001 Ry iteration # 4 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.08E-10, avg # of iterations = 1.0 total cpu time spent up to now is 2.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): -10.2366 0.4142 0.8995 6.8032 10.0663 10.0663 11.7972 12.2174 15.9337 17.5299 17.5299 17.9183 17.9183 18.6371 18.9432 21.7242 22.4298 24.7481 25.5506 25.5506 highest occupied, lowest unoccupied level (ev): -10.2366 0.4142 ! total energy = -2.40750181 Ry Harris-Foulkes estimate = -2.40750181 Ry estimated scf accuracy < 9.1E-12 Ry convergence has been achieved in 4 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000000 -0.00000000 -0.07234225 atom 2 type 1 force = 0.00000000 0.00000000 0.07234225 Total force = 0.102307 Total SCF correction = 0.000003 Entering Dynamics: iteration = 9 |F| = 0.10230739739274608 |CHI| = 2.5934106999370571E-002 ATOMIC_POSITIONS (angstrom) H 1.500000000 1.500000000 2.918624998 0 0 1 H 1.500000000 1.500000000 2.081375002 0 0 1 Writing output data file pwscf.save NEW-OLD atomic charge density approx. for the potential total cpu time spent up to now is 3.0 secs per-process dynamical memory: 4.8 Mb Self-consistent Calculation iteration # 1 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 3.0 total cpu time spent up to now is 3.0 secs total energy = -2.41361029 Ry Harris-Foulkes estimate = -2.41405288 Ry estimated scf accuracy < 0.00164747 Ry iteration # 2 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.24E-05, avg # of iterations = 1.0 total cpu time spent up to now is 3.1 secs total energy = -2.41337544 Ry Harris-Foulkes estimate = -2.41364306 Ry estimated scf accuracy < 0.00056335 Ry iteration # 3 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.82E-05, avg # of iterations = 1.0 total cpu time spent up to now is 3.1 secs total energy = -2.41344265 Ry Harris-Foulkes estimate = -2.41344073 Ry estimated scf accuracy < 0.00000313 Ry iteration # 4 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 1.0 total cpu time spent up to now is 3.2 secs total energy = -2.41344311 Ry Harris-Foulkes estimate = -2.41344274 Ry estimated scf accuracy < 0.00000016 Ry iteration # 5 ecut= 25.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 3.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 342 PWs) bands (ev): -10.4515 0.7888 0.8317 6.8281 10.1099 10.1099 11.8462 12.5961 15.9065 17.6596 17.6596 17.9414 17.9415 18.7145 18.9804 21.8305 22.5347 24.8210 25.6001 25.6001 highest occupied, lowest unoccupied level (ev): -10.4515 0.7888 ! total energy = -2.41344358 Ry Harris-Foulkes estimate = -2.41344313 Ry estimated scf accuracy < 4.1E-09 Ry convergence has been achieved in 5 iterations Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00000012 -0.00000012 -0.03531456 atom 2 type 1 force = 0.00000012 0.00000012 0.03531456 Total force = 0.049942 Total SCF correction = 0.000034 Entering Dynamics: iteration = 10 |F| = 4.9942326870802266E-002 |CHI| = 1.6909726987041615E-002 ATOMIC_POSITIONS (angstrom) H 1.500000000 1.500000000 2.893609976 0 0 1 H 1.500000000 1.500000000 2.106390024 0 0 1 The maximum number of steps has been reached. End of molecular dynamics calculation Writing output data file pwscf.save init_run : 0.12s CPU 0.10s WALL ( 1 calls) electrons : 4.01s CPU 2.28s WALL ( 10 calls) update_pot : 0.53s CPU 0.47s WALL ( 9 calls) forces : 0.27s CPU 0.18s WALL ( 10 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.05s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 0.72s CPU 0.62s WALL ( 52 calls) sum_band : 0.99s CPU 0.30s WALL ( 52 calls) v_of_rho : 1.96s CPU 1.28s WALL ( 62 calls) newd : 0.27s CPU 0.07s WALL ( 62 calls) mix_rho : 0.08s CPU 0.08s WALL ( 52 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.00s WALL ( 105 calls) regterg : 0.71s CPU 0.60s WALL ( 52 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 52 calls) addusdens : 0.23s CPU 0.06s WALL ( 52 calls) Called by *egterg: h_psi : 0.48s CPU 0.39s WALL ( 128 calls) s_psi : 0.00s CPU 0.00s WALL ( 128 calls) g_psi : 0.00s CPU 0.00s WALL ( 75 calls) rdiaghg : 0.05s CPU 0.06s WALL ( 118 calls) Called by h_psi: h_psi:pot : 0.48s CPU 0.39s WALL ( 128 calls) h_psi:calbec : 0.00s CPU 0.01s WALL ( 128 calls) vloc_psi : 0.47s CPU 0.38s WALL ( 128 calls) add_vuspsi : 0.00s CPU 0.00s WALL ( 128 calls) General routines calbec : 0.03s CPU 0.01s WALL ( 220 calls) fft : 1.63s CPU 0.72s WALL ( 981 calls) ffts : 0.06s CPU 0.03s WALL ( 114 calls) fftw : 0.70s CPU 0.39s WALL ( 2890 calls) interpolate : 0.37s CPU 0.12s WALL ( 114 calls) davcio : 0.00s CPU 0.00s WALL ( 10 calls) PWSCF : 5.11s CPU 3.26s WALL This run was terminated on: 23:48:55 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=