Program PWSCF v.6.1 (svn rev. 13369) starts on 2Mar2017 at 23:41:56 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 b3lyp-h2o.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 IMPORTANT: XC functional enforced from input : Exchange-correlation = B3LYP ( 7 12 9 7 0 0) EXX-fraction = 0.20 Any further DFT definition will be discarded Please, verify this is what you really want gamma-point specific algorithms are used EXX: grid of k+q points same as grid of k-points G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 3673 3673 917 167037 167037 20815 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= 4 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry cutoff for Fock operator = 160.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = B3LYP ( 7 12 9 7 0 0) EXX-fraction = 0.20 nstep = 50 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.blyp-mt.UPF MD5 check sum: c45e57fb60a4aba32d51192b46cad255 Pseudo is Norm-conserving, Zval = 6.0 Generated by new atomic code, or converted to UPF format Using radial grid of 285 points, 1 beta functions with: l(1) = 0 PseudoPot. # 2 for H read from file: /home/fs395/scratch/QE/espresso/test-suite/..//pseudo/H.blyp-vbc.UPF MD5 check sum: 64d25ad537c4b939b17faee1147b797b Pseudo is Norm-conserving, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 243 points, 0 beta functions with: atomic species valence mass pseudopotential O 6.00 16.00000 O ( 1.00) H 1.00 1.00000 H ( 1.00) 2 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 O tau( 1) = ( 0.0008250 0.0008250 0.0000000 ) 2 H tau( 2) = ( 0.1527083 -0.0186917 -0.0000083 ) 3 H tau( 3) = ( -0.0186917 0.1527083 0.0000167 ) number of k points= 1 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72) Estimated max dynamical RAM per process > 92.54MB Initial potential from superposition of free atoms Check: negative starting charge= -0.004488 starting charge 7.99998, renormalised to 8.00000 negative rho (up, down): 4.488E-03 0.000E+00 Starting wfc are 6 randomized atomic wfcs total cpu time spent up to now is 0.4 secs per-process dynamical memory: 45.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 1.186E-03 0.000E+00 total cpu time spent up to now is 0.8 secs total energy = -34.19076569 Ry Harris-Foulkes estimate = -34.58277298 Ry estimated scf accuracy < 0.51867725 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-03, avg # of iterations = 3.0 negative rho (up, down): 5.391E-04 0.000E+00 total cpu time spent up to now is 1.2 secs total energy = -34.29541003 Ry Harris-Foulkes estimate = -34.57027431 Ry estimated scf accuracy < 0.58775209 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-03, avg # of iterations = 2.0 negative rho (up, down): 6.818E-05 0.000E+00 total cpu time spent up to now is 1.5 secs total energy = -34.41794056 Ry Harris-Foulkes estimate = -34.41932455 Ry estimated scf accuracy < 0.00568615 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-05, avg # of iterations = 2.0 negative rho (up, down): 1.310E-08 0.000E+00 total cpu time spent up to now is 1.8 secs total energy = -34.41932246 Ry Harris-Foulkes estimate = -34.41952092 Ry estimated scf accuracy < 0.00069427 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-06, avg # of iterations = 2.0 negative rho (up, down): 1.383E-07 0.000E+00 total cpu time spent up to now is 2.1 secs total energy = -34.41936481 Ry Harris-Foulkes estimate = -34.41938943 Ry estimated scf accuracy < 0.00005110 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-07, avg # of iterations = 2.0 total cpu time spent up to now is 2.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -24.5786 -12.5517 -8.7779 -6.7529 highest occupied level (ev): -6.7529 ! total energy = -34.41937552 Ry Harris-Foulkes estimate = -34.41937456 Ry estimated scf accuracy < 0.00000040 Ry convergence has been achieved in 6 iterations EXX: now go back to refine exchange calculation total cpu time spent up to now is 2.7 secs per-process dynamical memory: 54.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-07, avg # of iterations = 4.0 total cpu time spent up to now is 3.4 secs total energy = -34.37295307 Ry Harris-Foulkes estimate = -34.37307117 Ry estimated scf accuracy < 0.00020384 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-06, avg # of iterations = 2.0 total cpu time spent up to now is 4.0 secs total energy = -34.37295983 Ry Harris-Foulkes estimate = -34.37298589 Ry estimated scf accuracy < 0.00003797 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-07, avg # of iterations = 2.0 total cpu time spent up to now is 4.5 secs total energy = -34.37296795 Ry Harris-Foulkes estimate = -34.37297609 Ry estimated scf accuracy < 0.00001320 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 2.0 total cpu time spent up to now is 5.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -27.1058 -13.9566 -10.2224 -8.1789 highest occupied level (ev): -8.1789 ! total energy = -34.37297030 Ry Harris-Foulkes estimate = -34.37297057 Ry estimated scf accuracy < 0.00000001 Ry convergence has been achieved in 4 iterations total energy = -34.37302829 Ry Harris-Foulkes estimate = -34.37302856 Ry est. exchange err (dexx) = 0.00005799 Ry - averaged Fock potential = 3.13066857 Ry + Fock energy = -1.56674055 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 5.1 secs per-process dynamical memory: 71.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 2.0 total cpu time spent up to now is 5.7 secs total energy = -34.37303110 Ry Harris-Foulkes estimate = -34.37303303 Ry estimated scf accuracy < 0.00000160 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-08, avg # of iterations = 2.0 total cpu time spent up to now is 6.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -27.0990 -13.9478 -10.2165 -8.1722 highest occupied level (ev): -8.1722 ! total energy = -34.37303096 Ry Harris-Foulkes estimate = -34.37303176 Ry estimated scf accuracy < 0.00000074 Ry convergence has been achieved in 2 iterations !! total energy = -34.37303125 Ry Harris-Foulkes estimate = -34.37303205 Ry est. exchange err (dexx) = 0.00000029 Ry - averaged Fock potential = 3.13359001 Ry + Fock energy = -1.56684975 Ry EXX self-consistency reached Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.01829204 0.01829204 0.00000000 atom 2 type 2 force = -0.02126965 0.00297761 0.00000176 atom 3 type 2 force = 0.00297761 -0.02126965 -0.00000176 Total force = 0.039896 Total SCF correction = 0.000561 BFGS Geometry Optimization number of scf cycles = 1 number of bfgs steps = 0 energy new = -34.3730312485 Ry new trust radius = 0.0258688469 bohr new conv_thr = 0.0000010000 Ry ATOMIC_POSITIONS (bohr) O 0.028192037 0.028192037 0.000000000 H 1.811230348 -0.221322385 -0.000098242 H -0.221322385 1.811230348 0.000198242 Writing output data file pwscf.save Check: negative starting charge= -0.004488 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.004489 negative rho (up, down): 1.876E-03 0.000E+00 total cpu time spent up to now is 6.8 secs per-process dynamical memory: 54.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 5.0 negative rho (up, down): 2.780E-04 0.000E+00 total cpu time spent up to now is 7.6 secs total energy = -35.93788193 Ry Harris-Foulkes estimate = -35.93673468 Ry estimated scf accuracy < 0.00079700 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.96E-06, avg # of iterations = 3.0 negative rho (up, down): 1.277E-04 0.000E+00 total cpu time spent up to now is 8.2 secs total energy = -35.93833759 Ry Harris-Foulkes estimate = -35.93845560 Ry estimated scf accuracy < 0.00063196 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-06, avg # of iterations = 2.0 negative rho (up, down): 3.561E-06 0.000E+00 total cpu time spent up to now is 8.7 secs total energy = -35.93856592 Ry Harris-Foulkes estimate = -35.93846744 Ry estimated scf accuracy < 0.00000161 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 2.0 total cpu time spent up to now is 9.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -27.3135 -14.2261 -10.2149 -8.2287 highest occupied level (ev): -8.2287 ! total energy = -35.93857072 Ry Harris-Foulkes estimate = -35.93856855 Ry estimated scf accuracy < 0.00000007 Ry convergence has been achieved in 4 iterations total energy = -34.37318144 Ry Harris-Foulkes estimate = -34.37317927 Ry est. exchange err (dexx) = 0.00146047 Ry - averaged Fock potential = 3.14012646 Ry + Fock energy = -1.57473718 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 9.3 secs per-process dynamical memory: 71.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 4.0 total cpu time spent up to now is 10.1 secs total energy = -34.37324162 Ry Harris-Foulkes estimate = -34.37328429 Ry estimated scf accuracy < 0.00005664 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-07, avg # of iterations = 2.0 total cpu time spent up to now is 10.6 secs total energy = -34.37325356 Ry Harris-Foulkes estimate = -34.37325658 Ry estimated scf accuracy < 0.00000465 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-08, avg # of iterations = 2.0 total cpu time spent up to now is 11.2 secs total energy = -34.37325490 Ry Harris-Foulkes estimate = -34.37325566 Ry estimated scf accuracy < 0.00000136 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 2.0 total cpu time spent up to now is 11.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -27.3097 -14.2230 -10.2045 -8.2143 highest occupied level (ev): -8.2143 ! total energy = -34.37325521 Ry Harris-Foulkes estimate = -34.37325519 Ry estimated scf accuracy < 7.2E-09 Ry convergence has been achieved in 4 iterations total energy = -34.37325964 Ry Harris-Foulkes estimate = -34.37325962 Ry est. exchange err (dexx) = 0.00000443 Ry - averaged Fock potential = 3.15005797 Ry + Fock energy = -1.57532521 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 11.8 secs per-process dynamical memory: 71.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 2.0 total cpu time spent up to now is 12.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -27.3126 -14.2253 -10.2050 -8.2146 highest occupied level (ev): -8.2146 ! total energy = -34.37325984 Ry Harris-Foulkes estimate = -34.37326009 Ry estimated scf accuracy < 0.00000026 Ry convergence has been achieved in 1 iterations !! total energy = -34.37325989 Ry Harris-Foulkes estimate = -34.37326013 Ry est. exchange err (dexx) = 0.00000005 Ry - averaged Fock potential = 3.15075158 Ry + Fock energy = -1.57542641 Ry EXX self-consistency reached Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.01506619 -0.01506619 0.00000000 atom 2 type 2 force = 0.01535665 -0.00029046 -0.00000066 atom 3 type 2 force = -0.00029046 0.01535665 0.00000066 Total force = 0.030427 Total SCF correction = 0.001957 number of scf cycles = 2 number of bfgs steps = 1 energy old = -34.3730312485 Ry energy new = -34.3732598901 Ry CASE: energy _new < energy _old new trust radius = 0.0120594264 bohr new conv_thr = 0.0000000229 Ry ATOMIC_POSITIONS (bohr) O 0.019664735 0.019664735 0.000000000 H 1.819915756 -0.221480490 -0.000098613 H -0.221480490 1.819915756 0.000198613 Writing output data file pwscf.save Check: negative starting charge= -0.004489 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.004488 negative rho (up, down): 4.995E-04 0.000E+00 total cpu time spent up to now is 12.9 secs per-process dynamical memory: 54.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 4.0 negative rho (up, down): 6.902E-05 0.000E+00 total cpu time spent up to now is 13.6 secs total energy = -35.94851345 Ry Harris-Foulkes estimate = -35.94805675 Ry estimated scf accuracy < 0.00013354 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 3.0 negative rho (up, down): 3.101E-05 0.000E+00 total cpu time spent up to now is 14.2 secs total energy = -35.94857767 Ry Harris-Foulkes estimate = -35.94860303 Ry estimated scf accuracy < 0.00009234 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 2.0 negative rho (up, down): 1.027E-06 0.000E+00 total cpu time spent up to now is 14.8 secs total energy = -35.94860868 Ry Harris-Foulkes estimate = -35.94859876 Ry estimated scf accuracy < 0.00000061 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 15.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -27.2203 -14.0967 -10.2099 -8.1895 highest occupied level (ev): -8.1895 ! total energy = -35.94861078 Ry Harris-Foulkes estimate = -35.94860922 Ry estimated scf accuracy < 0.00000001 Ry convergence has been achieved in 4 iterations total energy = -34.37349451 Ry Harris-Foulkes estimate = -34.37349295 Ry est. exchange err (dexx) = 0.00031014 Ry - averaged Fock potential = 3.14713028 Ry + Fock energy = -1.57201401 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 15.4 secs per-process dynamical memory: 71.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-09, avg # of iterations = 4.0 total cpu time spent up to now is 16.2 secs total energy = -34.37350771 Ry Harris-Foulkes estimate = -34.37351595 Ry estimated scf accuracy < 0.00001127 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 2.0 total cpu time spent up to now is 16.7 secs total energy = -34.37351000 Ry Harris-Foulkes estimate = -34.37351034 Ry estimated scf accuracy < 0.00000040 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-09, avg # of iterations = 2.0 total cpu time spent up to now is 17.2 secs total energy = -34.37351012 Ry Harris-Foulkes estimate = -34.37351020 Ry estimated scf accuracy < 0.00000017 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-09, avg # of iterations = 2.0 total cpu time spent up to now is 17.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -27.2216 -14.0986 -10.2162 -8.1960 highest occupied level (ev): -8.1960 ! total energy = -34.37351013 Ry Harris-Foulkes estimate = -34.37351015 Ry estimated scf accuracy < 1.4E-09 Ry convergence has been achieved in 4 iterations total energy = -34.37351104 Ry Harris-Foulkes estimate = -34.37351107 Ry est. exchange err (dexx) = 0.00000091 Ry - averaged Fock potential = 3.14380295 Ry + Fock energy = -1.57178985 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 17.9 secs per-process dynamical memory: 71.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-09, avg # of iterations = 2.0 total cpu time spent up to now is 18.4 secs total energy = -34.37351111 Ry Harris-Foulkes estimate = -34.37351113 Ry estimated scf accuracy < 0.00000005 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.76E-10, avg # of iterations = 2.0 total cpu time spent up to now is 19.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -27.2219 -14.0989 -10.2166 -8.1969 highest occupied level (ev): -8.1969 ! total energy = -34.37351111 Ry Harris-Foulkes estimate = -34.37351112 Ry estimated scf accuracy < 2.7E-09 Ry convergence has been achieved in 2 iterations !! total energy = -34.37351112 Ry Harris-Foulkes estimate = -34.37351113 Ry est. exchange err (dexx) = 5.1E-09 Ry - averaged Fock potential = 3.14357306 Ry + Fock energy = -1.57178322 Ry EXX self-consistency reached Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00018308 0.00018308 0.00000000 atom 2 type 2 force = -0.00103386 0.00085078 0.00000028 atom 3 type 2 force = 0.00085078 -0.00103386 -0.00000028 Total force = 0.001911 Total SCF correction = 0.000056 number of scf cycles = 3 number of bfgs steps = 2 energy old = -34.3732598901 Ry energy new = -34.3735111165 Ry CASE: energy _new < energy _old new trust radius = 0.0010760531 bohr new conv_thr = 0.0000000103 Ry ATOMIC_POSITIONS (bohr) O 0.019549910 0.019549910 0.000000000 H 1.819214452 -0.220664363 -0.000098359 H -0.220664363 1.819214452 0.000198359 Writing output data file pwscf.save Check: negative starting charge= -0.004488 NEW-OLD atomic charge density approx. for the potential Check: negative starting charge= -0.004487 negative rho (up, down): 3.286E-06 0.000E+00 total cpu time spent up to now is 19.5 secs per-process dynamical memory: 54.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.20E-09, avg # of iterations = 3.0 negative rho (up, down): 2.777E-07 0.000E+00 total cpu time spent up to now is 20.4 secs total energy = -35.94529481 Ry Harris-Foulkes estimate = -35.94529047 Ry estimated scf accuracy < 0.00000016 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-09, avg # of iterations = 3.0 negative rho (up, down): 8.069E-08 0.000E+00 total cpu time spent up to now is 20.9 secs total energy = -35.94529561 Ry Harris-Foulkes estimate = -35.94529491 Ry estimated scf accuracy < 0.00000007 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-10, avg # of iterations = 2.0 total cpu time spent up to now is 21.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -27.2275 -14.1003 -10.2204 -8.1985 highest occupied level (ev): -8.1985 ! total energy = -35.94529614 Ry Harris-Foulkes estimate = -35.94529563 Ry estimated scf accuracy < 4.4E-09 Ry convergence has been achieved in 3 iterations total energy = -34.37351307 Ry Harris-Foulkes estimate = -34.37351256 Ry est. exchange err (dexx) = 0.00000015 Ry - averaged Fock potential = 3.14371684 Ry + Fock energy = -1.57193377 Ry EXX: now go back to refine exchange calculation total cpu time spent up to now is 21.6 secs per-process dynamical memory: 71.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-10, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.49E-11, avg # of iterations = 2.0 total cpu time spent up to now is 22.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev): -27.2271 -14.1000 -10.2201 -8.1979 highest occupied level (ev): -8.1979 ! total energy = -34.37351309 Ry Harris-Foulkes estimate = -34.37351308 Ry estimated scf accuracy < 2.1E-09 Ry convergence has been achieved in 1 iterations !! total energy = -34.37351309 Ry Harris-Foulkes estimate = -34.37351308 Ry est. exchange err (dexx) = 1.2E-09 Ry - averaged Fock potential = 3.14386843 Ry + Fock energy = -1.57193467 Ry EXX self-consistency reached Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00033152 -0.00033152 0.00000000 atom 2 type 2 force = -0.00020304 0.00053455 0.00000007 atom 3 type 2 force = 0.00053455 -0.00020304 -0.00000007 Total force = 0.000935 Total SCF correction = 0.000056 bfgs converged in 4 scf cycles and 3 bfgs steps (criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr) End of BFGS Geometry Optimization Final energy = -34.3735130869 Ry Begin final coordinates ATOMIC_POSITIONS (bohr) O 0.019549910 0.019549910 0.000000000 H 1.819214452 -0.220664363 -0.000098359 H -0.220664363 1.819214452 0.000198359 End final coordinates Writing output data file pwscf.save init_run : 0.48s CPU 0.41s WALL ( 1 calls) electrons : 32.52s CPU 19.73s WALL ( 11 calls) update_pot : 1.06s CPU 0.91s WALL ( 3 calls) forces : 0.36s CPU 0.33s WALL ( 4 calls) Called by init_run: wfcinit : 0.05s CPU 0.05s WALL ( 1 calls) potinit : 0.33s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 21.26s CPU 11.24s WALL ( 37 calls) sum_band : 1.65s CPU 1.27s WALL ( 37 calls) v_of_rho : 10.29s CPU 7.23s WALL ( 40 calls) mix_rho : 0.43s CPU 0.49s WALL ( 37 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 96 calls) regterg : 21.22s CPU 11.20s WALL ( 37 calls) Called by sum_band: Called by *egterg: h_psi : 20.66s CPU 10.90s WALL ( 127 calls) g_psi : 0.03s CPU 0.03s WALL ( 89 calls) rdiaghg : 0.01s CPU 0.01s WALL ( 114 calls) Called by h_psi: h_psi:pot : 3.00s CPU 3.00s WALL ( 127 calls) h_psi:calbec : 0.01s CPU 0.01s WALL ( 127 calls) vloc_psi : 2.99s CPU 2.99s WALL ( 127 calls) add_vuspsi : 0.01s CPU 0.01s WALL ( 127 calls) General routines calbec : 0.02s CPU 0.01s WALL ( 164 calls) fft : 4.00s CPU 3.90s WALL ( 441 calls) fftw : 3.18s CPU 3.08s WALL ( 560 calls) fftc : 12.81s CPU 5.37s WALL ( 1760 calls) fftcw : 3.16s CPU 1.61s WALL ( 665 calls) davcio : 0.00s CPU 0.00s WALL ( 4 calls) EXX routines exx_grid : 0.00s CPU 0.00s WALL ( 1 calls) exxinit : 0.14s CPU 0.09s WALL ( 11 calls) vexx : 17.64s CPU 7.87s WALL ( 107 calls) exxenergy : 2.25s CPU 0.87s WALL ( 21 calls) PWSCF : 37.18s CPU 22.70s WALL This run was terminated on: 23:42:19 2Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=