Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:42:49 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 cluster3.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 gamma-point specific algorithms are used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1369 1369 349 38401 38401 4801 bravais-lattice index = 1 lattice parameter (alat) = 12.0000 a.u. unit-cell volume = 1728.0000 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 8.00 number of Kohn-Sham states= 8 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 120.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) nstep = 50 Assuming isolated system, Martyna-Tuckerman method celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) 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/alat) 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: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/O.pbe-kjpaw.UPF MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a 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: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/H.pbe-kjpaw.UPF MD5 check sum: b6732a8c2b51919c45a22ac3ed50cb01 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) found Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 H tau( 2) = ( 0.0833333 0.0833333 0.0833333 ) 3 H tau( 3) = ( -0.0833333 -0.0833333 0.0833333 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 19201 G-vectors FFT dimensions: ( 45, 45, 45) Estimated max dynamical RAM per process > 17.33MB Initial potential from superposition of free atoms Check: negative starting charge= -0.000894 starting charge 7.99999, renormalised to 8.00000 negative rho (up, down): 8.935E-04 0.000E+00 Starting wfc are 6 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 0.7 secs per-process dynamical memory: 16.5 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): 3.331E-03 0.000E+00 total cpu time spent up to now is 0.9 secs total energy = -43.77713393 Ry Harris-Foulkes estimate = -44.16053204 Ry estimated scf accuracy < 0.48854461 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-03, avg # of iterations = 2.0 negative rho (up, down): 4.076E-03 0.000E+00 total cpu time spent up to now is 1.1 secs total energy = -43.88833879 Ry Harris-Foulkes estimate = -44.11204889 Ry estimated scf accuracy < 0.42917381 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-03, avg # of iterations = 2.0 negative rho (up, down): 5.860E-03 0.000E+00 total cpu time spent up to now is 1.2 secs total energy = -43.98510399 Ry Harris-Foulkes estimate = -43.98699980 Ry estimated scf accuracy < 0.00460259 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-05, avg # of iterations = 14.0 negative rho (up, down): 5.669E-03 0.000E+00 total cpu time spent up to now is 1.5 secs total energy = -43.98709781 Ry Harris-Foulkes estimate = -43.98719732 Ry estimated scf accuracy < 0.00034055 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-06, avg # of iterations = 3.0 negative rho (up, down): 5.740E-03 0.000E+00 total cpu time spent up to now is 1.6 secs total energy = -43.98710344 Ry Harris-Foulkes estimate = -43.98711869 Ry estimated scf accuracy < 0.00006155 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.69E-07, avg # of iterations = 2.0 negative rho (up, down): 5.760E-03 0.000E+00 total cpu time spent up to now is 1.8 secs total energy = -43.98710722 Ry Harris-Foulkes estimate = -43.98710778 Ry estimated scf accuracy < 0.00000374 Ry iteration # 7 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-08, avg # of iterations = 2.0 negative rho (up, down): 5.769E-03 0.000E+00 total cpu time spent up to now is 1.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -25.7682 -13.8217 -9.0546 -7.2702 -1.3182 1.9473 2.1707 2.6719 highest occupied, lowest unoccupied level (ev): -7.2702 -1.3182 ! total energy = -43.98710789 Ry Harris-Foulkes estimate = -43.98710792 Ry estimated scf accuracy < 0.00000008 Ry total all-electron energy = -152.747854 Ry The total energy is the sum of the following terms: one-electron contribution = -83.31808419 Ry hartree contribution = 43.20084940 Ry xc contribution = -8.51938812 Ry ewald contribution = 14.56351319 Ry one-center paw contrib. = -9.91399818 Ry convergence has been achieved in 7 iterations negative rho (up, down): 5.769E-03 0.000E+00 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.15869126 atom 2 type 2 force = 0.07176222 0.07176222 0.07934563 atom 3 type 2 force = -0.07176222 -0.07176222 0.07934563 Total force = 0.182183 Total SCF correction = 0.000100 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -43.9871078921 Ry new trust radius = 0.1288229864 bohr new conv_thr = 0.0000001000 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.071762221 1.071762221 1.079345630 H -1.071762221 -1.071762221 1.079345630 Writing output data file pwscf.save Check: negative starting charge= -0.000894 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000868 negative rho (up, down): 4.620E-03 0.000E+00 total cpu time spent up to now is 2.3 secs per-process dynamical memory: 34.0 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 9.0 negative rho (up, down): 4.536E-03 0.000E+00 total cpu time spent up to now is 2.6 secs total energy = -43.99389410 Ry Harris-Foulkes estimate = -44.00232073 Ry estimated scf accuracy < 0.01149050 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 2.0 negative rho (up, down): 4.620E-03 0.000E+00 total cpu time spent up to now is 2.7 secs total energy = -43.99644034 Ry Harris-Foulkes estimate = -44.00283905 Ry estimated scf accuracy < 0.01269536 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 2.0 negative rho (up, down): 4.825E-03 0.000E+00 total cpu time spent up to now is 2.9 secs total energy = -43.99909264 Ry Harris-Foulkes estimate = -43.99909367 Ry estimated scf accuracy < 0.00004860 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-07, avg # of iterations = 6.0 negative rho (up, down): 4.817E-03 0.000E+00 total cpu time spent up to now is 3.1 secs total energy = -43.99912712 Ry Harris-Foulkes estimate = -43.99912779 Ry estimated scf accuracy < 0.00000364 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-08, avg # of iterations = 1.0 negative rho (up, down): 4.819E-03 0.000E+00 total cpu time spent up to now is 3.2 secs total energy = -43.99912744 Ry Harris-Foulkes estimate = -43.99912746 Ry estimated scf accuracy < 0.00000029 Ry iteration # 6 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-09, avg # of iterations = 3.0 negative rho (up, down): 4.819E-03 0.000E+00 total cpu time spent up to now is 3.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -24.9814 -13.1249 -8.9632 -7.1093 -1.4483 1.6724 1.9889 2.6085 highest occupied, lowest unoccupied level (ev): -7.1093 -1.4483 ! total energy = -43.99912751 Ry Harris-Foulkes estimate = -43.99912759 Ry estimated scf accuracy < 0.00000009 Ry total all-electron energy = -152.759874 Ry The total energy is the sum of the following terms: one-electron contribution = -81.68304615 Ry hartree contribution = 42.43895383 Ry xc contribution = -8.39161526 Ry ewald contribution = 13.55788836 Ry one-center paw contrib. = -9.92130829 Ry convergence has been achieved in 6 iterations negative rho (up, down): 4.819E-03 0.000E+00 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 0.00526856 atom 2 type 2 force = -0.01923100 -0.01923100 -0.00263428 atom 3 type 2 force = 0.01923100 0.01923100 -0.00263428 Total force = 0.038642 Total SCF correction = 0.000117 number of scf cycles = 2 number of bfgs steps = 1 energy old = -43.9871078921 Ry energy new = -43.9991275128 Ry CASE: energy _new < energy _old new trust radius = 0.0221719864 bohr new conv_thr = 0.0000000192 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.056119871 1.056119871 1.077852072 H -1.056119871 -1.056119871 1.077852072 Writing output data file pwscf.save Check: negative starting charge= -0.000868 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000866 negative rho (up, down): 4.971E-03 0.000E+00 total cpu time spent up to now is 3.7 secs per-process dynamical memory: 34.0 Mb 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): 4.981E-03 0.000E+00 total cpu time spent up to now is 3.9 secs total energy = -43.99988461 Ry Harris-Foulkes estimate = -43.99999514 Ry estimated scf accuracy < 0.00017069 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-06, avg # of iterations = 3.0 negative rho (up, down): 4.977E-03 0.000E+00 total cpu time spent up to now is 4.1 secs total energy = -43.99991740 Ry Harris-Foulkes estimate = -43.99999911 Ry estimated scf accuracy < 0.00015697 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-06, avg # of iterations = 2.0 negative rho (up, down): 4.969E-03 0.000E+00 total cpu time spent up to now is 4.3 secs total energy = -43.99995326 Ry Harris-Foulkes estimate = -43.99995343 Ry estimated scf accuracy < 0.00000167 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 2.0 negative rho (up, down): 4.971E-03 0.000E+00 total cpu time spent up to now is 4.4 secs total energy = -43.99995390 Ry Harris-Foulkes estimate = -43.99995390 Ry estimated scf accuracy < 0.00000004 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-10, avg # of iterations = 2.0 negative rho (up, down): 4.972E-03 0.000E+00 total cpu time spent up to now is 4.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -25.1028 -13.1873 -9.0127 -7.1349 -1.4273 1.7196 2.0181 2.6216 highest occupied, lowest unoccupied level (ev): -7.1349 -1.4273 ! total energy = -43.99995390 Ry Harris-Foulkes estimate = -43.99995391 Ry estimated scf accuracy < 5.5E-09 Ry total all-electron energy = -152.760700 Ry The total energy is the sum of the following terms: one-electron contribution = -81.91557957 Ry hartree contribution = 42.54599138 Ry xc contribution = -8.40938672 Ry ewald contribution = 13.69965615 Ry one-center paw contrib. = -9.92063515 Ry convergence has been achieved in 5 iterations negative rho (up, down): 4.972E-03 0.000E+00 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.01141129 atom 2 type 2 force = -0.00724613 -0.00724613 0.00570565 atom 3 type 2 force = 0.00724613 0.00724613 0.00570565 Total force = 0.016587 Total SCF correction = 0.000031 number of scf cycles = 3 number of bfgs steps = 2 energy old = -43.9991275128 Ry energy new = -43.9999538996 Ry CASE: energy _new < energy _old new trust radius = 0.0201599477 bohr new conv_thr = 0.0000000072 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.043633626 1.043633626 1.087578883 H -1.043633626 -1.043633626 1.087578883 Writing output data file pwscf.save Check: negative starting charge= -0.000866 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000860 negative rho (up, down): 5.045E-03 0.000E+00 total cpu time spent up to now is 4.9 secs per-process dynamical memory: 34.0 Mb 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): 5.032E-03 0.000E+00 total cpu time spent up to now is 5.1 secs total energy = -44.00026817 Ry Harris-Foulkes estimate = -44.00027972 Ry estimated scf accuracy < 0.00003838 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-07, avg # of iterations = 2.0 negative rho (up, down): 5.027E-03 0.000E+00 total cpu time spent up to now is 5.3 secs total energy = -44.00027304 Ry Harris-Foulkes estimate = -44.00028315 Ry estimated scf accuracy < 0.00001848 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-07, avg # of iterations = 2.0 negative rho (up, down): 5.023E-03 0.000E+00 total cpu time spent up to now is 5.4 secs total energy = -44.00027833 Ry Harris-Foulkes estimate = -44.00027879 Ry estimated scf accuracy < 0.00000180 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-08, avg # of iterations = 2.0 negative rho (up, down): 5.024E-03 0.000E+00 total cpu time spent up to now is 5.6 secs total energy = -44.00027869 Ry Harris-Foulkes estimate = -44.00027868 Ry estimated scf accuracy < 0.00000001 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 3.0 negative rho (up, down): 5.024E-03 0.000E+00 total cpu time spent up to now is 5.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -25.1742 -13.1787 -9.0749 -7.1510 -1.4183 1.7413 2.0263 2.6347 highest occupied, lowest unoccupied level (ev): -7.1510 -1.4183 ! total energy = -44.00027870 Ry Harris-Foulkes estimate = -44.00027870 Ry estimated scf accuracy < 9.1E-10 Ry total all-electron energy = -152.761025 Ry The total energy is the sum of the following terms: one-electron contribution = -82.02605194 Ry hartree contribution = 42.59599037 Ry xc contribution = -8.41779982 Ry ewald contribution = 13.76833725 Ry one-center paw contrib. = -9.92075455 Ry convergence has been achieved in 5 iterations negative rho (up, down): 5.024E-03 0.000E+00 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.01699167 atom 2 type 2 force = -0.00019893 -0.00019893 0.00849583 atom 3 type 2 force = 0.00019893 0.00019893 0.00849583 Total force = 0.012022 Total SCF correction = 0.000012 number of scf cycles = 4 number of bfgs steps = 3 energy old = -43.9999538996 Ry energy new = -44.0002786960 Ry CASE: energy _new < energy _old new trust radius = 0.0224845384 bohr new conv_thr = 0.0000000032 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.033898819 1.033898819 1.105355878 H -1.033898819 -1.033898819 1.105355878 Writing output data file pwscf.save Check: negative starting charge= -0.000860 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000854 negative rho (up, down): 5.036E-03 0.000E+00 total cpu time spent up to now is 6.1 secs per-process dynamical memory: 34.0 Mb 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): 5.009E-03 0.000E+00 total cpu time spent up to now is 6.3 secs total energy = -44.00050023 Ry Harris-Foulkes estimate = -44.00049421 Ry estimated scf accuracy < 0.00001746 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-07, avg # of iterations = 2.0 negative rho (up, down): 5.004E-03 0.000E+00 total cpu time spent up to now is 6.5 secs total energy = -44.00050198 Ry Harris-Foulkes estimate = -44.00050229 Ry estimated scf accuracy < 0.00000304 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-08, avg # of iterations = 2.0 negative rho (up, down): 5.002E-03 0.000E+00 total cpu time spent up to now is 6.6 secs total energy = -44.00050253 Ry Harris-Foulkes estimate = -44.00050310 Ry estimated scf accuracy < 0.00000137 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 2.0 negative rho (up, down): 5.002E-03 0.000E+00 total cpu time spent up to now is 6.8 secs total energy = -44.00050283 Ry Harris-Foulkes estimate = -44.00050283 Ry estimated scf accuracy < 0.00000001 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-10, avg # of iterations = 2.0 negative rho (up, down): 5.002E-03 0.000E+00 total cpu time spent up to now is 6.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -25.2037 -13.1160 -9.1444 -7.1592 -1.4185 1.7436 2.0192 2.6457 highest occupied, lowest unoccupied level (ev): -7.1592 -1.4185 ! total energy = -44.00050284 Ry Harris-Foulkes estimate = -44.00050284 Ry estimated scf accuracy < 3.5E-10 Ry total all-electron energy = -152.761249 Ry The total energy is the sum of the following terms: one-electron contribution = -82.03803460 Ry hartree contribution = 42.60000200 Ry xc contribution = -8.41858981 Ry ewald contribution = 13.77757049 Ry one-center paw contrib. = -9.92145091 Ry convergence has been achieved in 5 iterations negative rho (up, down): 5.002E-03 0.000E+00 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.01305894 atom 2 type 2 force = 0.00250104 0.00250104 0.00652947 atom 3 type 2 force = -0.00250104 -0.00250104 0.00652947 Total force = 0.010502 Total SCF correction = 0.000004 number of scf cycles = 5 number of bfgs steps = 4 energy old = -44.0002786960 Ry energy new = -44.0005028356 Ry CASE: energy _new < energy _old new trust radius = 0.0204692078 bohr new conv_thr = 0.0000000022 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.028292885 1.028292885 1.124227429 H -1.028292885 -1.028292885 1.124227429 Writing output data file pwscf.save Check: negative starting charge= -0.000854 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000850 negative rho (up, down): 4.975E-03 0.000E+00 total cpu time spent up to now is 7.3 secs per-process dynamical memory: 34.0 Mb 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): 4.948E-03 0.000E+00 total cpu time spent up to now is 7.5 secs total energy = -44.00060028 Ry Harris-Foulkes estimate = -44.00061431 Ry estimated scf accuracy < 0.00003586 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-07, avg # of iterations = 2.0 negative rho (up, down): 4.948E-03 0.000E+00 total cpu time spent up to now is 7.6 secs total energy = -44.00060614 Ry Harris-Foulkes estimate = -44.00062013 Ry estimated scf accuracy < 0.00002798 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-07, avg # of iterations = 2.0 negative rho (up, down): 4.947E-03 0.000E+00 total cpu time spent up to now is 7.8 secs total energy = -44.00061296 Ry Harris-Foulkes estimate = -44.00061282 Ry estimated scf accuracy < 0.00000084 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.0 negative rho (up, down): 4.947E-03 0.000E+00 total cpu time spent up to now is 8.0 secs total energy = -44.00061313 Ry Harris-Foulkes estimate = -44.00061313 Ry estimated scf accuracy < 7.9E-09 Ry iteration # 5 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-11, avg # of iterations = 2.0 negative rho (up, down): 4.946E-03 0.000E+00 total cpu time spent up to now is 8.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -25.1967 -13.0323 -9.2012 -7.1593 -1.4249 1.7316 2.0040 2.6539 highest occupied, lowest unoccupied level (ev): -7.1593 -1.4249 ! total energy = -44.00061313 Ry Harris-Foulkes estimate = -44.00061313 Ry estimated scf accuracy < 1.5E-09 Ry total all-electron energy = -152.761359 Ry The total energy is the sum of the following terms: one-electron contribution = -81.98022879 Ry hartree contribution = 42.57138078 Ry xc contribution = -8.41392497 Ry ewald contribution = 13.74451892 Ry one-center paw contrib. = -9.92235907 Ry convergence has been achieved in 5 iterations negative rho (up, down): 4.946E-03 0.000E+00 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00335274 atom 2 type 2 force = 0.00166614 0.00166614 0.00167637 atom 3 type 2 force = -0.00166614 -0.00166614 0.00167637 Total force = 0.004090 Total SCF correction = 0.000008 number of scf cycles = 6 number of bfgs steps = 5 energy old = -44.0005028356 Ry energy new = -44.0006131288 Ry CASE: energy _new < energy _old new trust radius = 0.0026539822 bohr new conv_thr = 0.0000000011 Ry ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.029112628 1.029112628 1.126614826 H -1.029112628 -1.029112628 1.126614826 Writing output data file pwscf.save Check: negative starting charge= -0.000850 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.000850 negative rho (up, down): 4.932E-03 0.000E+00 total cpu time spent up to now is 8.5 secs per-process dynamical memory: 34.0 Mb Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.73E-08, avg # of iterations = 1.0 negative rho (up, down): 4.928E-03 0.000E+00 total cpu time spent up to now is 8.7 secs total energy = -44.00061989 Ry Harris-Foulkes estimate = -44.00062235 Ry estimated scf accuracy < 0.00000319 Ry iteration # 2 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-08, avg # of iterations = 2.0 negative rho (up, down): 4.929E-03 0.000E+00 total cpu time spent up to now is 8.9 secs total energy = -44.00062055 Ry Harris-Foulkes estimate = -44.00062210 Ry estimated scf accuracy < 0.00000301 Ry iteration # 3 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-08, avg # of iterations = 2.0 negative rho (up, down): 4.930E-03 0.000E+00 total cpu time spent up to now is 9.0 secs total energy = -44.00062122 Ry Harris-Foulkes estimate = -44.00062122 Ry estimated scf accuracy < 0.00000003 Ry iteration # 4 ecut= 30.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-10, avg # of iterations = 3.0 negative rho (up, down): 4.929E-03 0.000E+00 total cpu time spent up to now is 9.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev): -25.1840 -13.0172 -9.2030 -7.1569 -1.4276 1.7255 2.0000 2.6531 highest occupied, lowest unoccupied level (ev): -7.1569 -1.4276 ! total energy = -44.00062123 Ry Harris-Foulkes estimate = -44.00062123 Ry estimated scf accuracy < 4.8E-10 Ry total all-electron energy = -152.761367 Ry The total energy is the sum of the following terms: one-electron contribution = -81.95129625 Ry hartree contribution = 42.55777541 Ry xc contribution = -8.41167586 Ry ewald contribution = 13.72710297 Ry one-center paw contrib. = -9.92252751 Ry convergence has been achieved in 4 iterations negative rho (up, down): 4.929E-03 0.000E+00 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000000 0.00000000 -0.00046536 atom 2 type 2 force = 0.00039591 0.00039591 0.00023268 atom 3 type 2 force = -0.00039591 -0.00039591 0.00023268 Total force = 0.000857 Total SCF correction = 0.000005 bfgs converged in 7 scf cycles and 6 bfgs steps (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) End of BFGS Geometry Optimization Final energy = -44.0006212345 Ry Begin final coordinates ATOMIC_POSITIONS (bohr) O 0.000000000 0.000000000 0.000000000 0 0 0 H 1.029112628 1.029112628 1.126614826 H -1.029112628 -1.029112628 1.126614826 End final coordinates Writing output data file pwscf.save init_run : 0.69s CPU 0.56s WALL ( 1 calls) electrons : 12.44s CPU 6.59s WALL ( 7 calls) update_pot : 1.25s CPU 0.83s WALL ( 6 calls) forces : 1.21s CPU 0.85s WALL ( 7 calls) Called by init_run: wfcinit : 0.02s CPU 0.02s WALL ( 1 calls) potinit : 0.17s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 1.97s CPU 1.80s WALL ( 38 calls) sum_band : 2.81s CPU 0.94s WALL ( 38 calls) v_of_rho : 3.44s CPU 2.58s WALL ( 44 calls) newd : 1.65s CPU 0.44s WALL ( 44 calls) PAW_pot : 3.78s CPU 1.08s WALL ( 50 calls) mix_rho : 0.14s CPU 0.14s WALL ( 38 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.05s WALL ( 83 calls) regterg : 1.82s CPU 1.75s WALL ( 38 calls) Called by sum_band: sum_band:bec : 0.00s CPU 0.00s WALL ( 44 calls) addusdens : 1.54s CPU 0.44s WALL ( 38 calls) Called by *egterg: h_psi : 1.54s CPU 1.51s WALL ( 155 calls) s_psi : 0.03s CPU 0.03s WALL ( 155 calls) g_psi : 0.01s CPU 0.01s WALL ( 116 calls) rdiaghg : 0.02s CPU 0.02s WALL ( 147 calls) Called by h_psi: h_psi:pot : 1.53s CPU 1.50s WALL ( 155 calls) h_psi:calbec : 0.05s CPU 0.05s WALL ( 155 calls) vloc_psi : 1.45s CPU 1.43s WALL ( 155 calls) add_vuspsi : 0.03s CPU 0.03s WALL ( 155 calls) General routines calbec : 0.17s CPU 0.08s WALL ( 227 calls) fft : 1.86s CPU 1.42s WALL ( 658 calls) fftw : 2.03s CPU 1.50s WALL ( 1072 calls) davcio : 0.00s CPU 0.00s WALL ( 7 calls) PWSCF : 16.59s CPU 9.38s WALL This run was terminated on: 23:42:59 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=