Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:26:12 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 Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 146 84 23 5060 2194 324 Max 147 85 24 5064 2220 325 Sum 5289 3039 843 182261 79423 11669 bravais-lattice index = 14 lattice parameter (alat) = 14.8343 a.u. unit-cell volume = 1823.9337 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 98.00 number of Kohn-Sham states= 118 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.834318 celldm(2)= 1.000000 celldm(3)= 0.621403 celldm(4)= 0.191405 celldm(5)= 0.191405 celldm(6)= 0.382462 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.382462 0.923971 0.000000 ) a(3) = ( 0.118940 0.079494 0.604711 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.413933 -0.142274 ) b(2) = ( 0.000000 1.082285 -0.142274 ) b(3) = ( 0.000000 0.000000 1.653683 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 23 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3307366), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.6614731), wk = 0.0444444 k( 4) = ( 0.0000000 0.3607616 -0.0474247), wk = 0.0444444 k( 5) = ( 0.0000000 0.3607616 0.2833119), wk = 0.0444444 k( 6) = ( 0.0000000 0.3607616 0.6140484), wk = 0.0444444 k( 7) = ( 0.0000000 0.3607616 -0.7088978), wk = 0.0444444 k( 8) = ( 0.0000000 0.3607616 -0.3781613), wk = 0.0444444 k( 9) = ( 0.3333333 -0.1379775 -0.0474247), wk = 0.0444444 k( 10) = ( 0.3333333 -0.1379775 0.2833119), wk = 0.0444444 k( 11) = ( 0.3333333 -0.1379775 0.6140484), wk = 0.0444444 k( 12) = ( 0.3333333 -0.1379775 -0.7088978), wk = 0.0444444 k( 13) = ( 0.3333333 -0.1379775 -0.3781613), wk = 0.0444444 k( 14) = ( 0.3333333 0.2227840 -0.0948494), wk = 0.0444444 k( 15) = ( 0.3333333 0.2227840 0.2358871), wk = 0.0444444 k( 16) = ( 0.3333333 0.2227840 0.5666237), wk = 0.0444444 k( 17) = ( 0.3333333 0.2227840 -0.7563226), wk = 0.0444444 k( 18) = ( 0.3333333 0.2227840 -0.4255860), wk = 0.0444444 k( 19) = ( 0.3333333 -0.4987391 0.0000000), wk = 0.0444444 k( 20) = ( 0.3333333 -0.4987391 0.3307366), wk = 0.0444444 k( 21) = ( 0.3333333 -0.4987391 0.6614731), wk = 0.0444444 k( 22) = ( 0.3333333 -0.4987391 -0.6614731), wk = 0.0444444 k( 23) = ( 0.3333333 -0.4987391 -0.3307366), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0444444 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0444444 k( 8) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0444444 k( 9) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0444444 k( 11) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0444444 k( 12) = ( 0.3333333 0.0000000 -0.4000000), wk = 0.0444444 k( 13) = ( 0.3333333 0.0000000 -0.2000000), wk = 0.0444444 k( 14) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0444444 k( 15) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0444444 k( 17) = ( 0.3333333 0.3333333 -0.4000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.3333333 -0.2000000), wk = 0.0444444 k( 19) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0444444 k( 20) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0444444 k( 21) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0444444 k( 22) = ( 0.3333333 -0.3333333 -0.4000000), wk = 0.0444444 k( 23) = ( 0.3333333 -0.3333333 -0.2000000), wk = 0.0444444 Dense grid: 182261 G-vectors FFT dimensions: ( 90, 90, 54) Smooth grid: 79423 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.03 Mb ( 572, 118) NL pseudopotentials 1.15 Mb ( 286, 264) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 5064) G-vector shells 0.04 Mb ( 4840) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.12 Mb ( 572, 472) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 0.95 Mb ( 264, 2, 118) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 97.99960, renormalised to 98.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 23.8 secs total energy = -426.26191014 Ry Harris-Foulkes estimate = -429.93088887 Ry estimated scf accuracy < 4.82761322 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-03, avg # of iterations = 4.3 total cpu time spent up to now is 45.3 secs total energy = -424.47682082 Ry Harris-Foulkes estimate = -436.94456410 Ry estimated scf accuracy < 46.42019142 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-03, avg # of iterations = 5.0 total cpu time spent up to now is 65.9 secs total energy = -428.79342800 Ry Harris-Foulkes estimate = -430.81066569 Ry estimated scf accuracy < 7.93428603 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-03, avg # of iterations = 1.0 total cpu time spent up to now is 76.7 secs total energy = -428.95323126 Ry Harris-Foulkes estimate = -429.56310011 Ry estimated scf accuracy < 3.36297474 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-03, avg # of iterations = 2.0 total cpu time spent up to now is 88.1 secs total energy = -428.98067266 Ry Harris-Foulkes estimate = -429.42716829 Ry estimated scf accuracy < 2.53853775 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-03, avg # of iterations = 1.0 total cpu time spent up to now is 99.0 secs total energy = -429.30375450 Ry Harris-Foulkes estimate = -429.43107089 Ry estimated scf accuracy < 1.43497403 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 1.0 total cpu time spent up to now is 109.7 secs total energy = -429.26141858 Ry Harris-Foulkes estimate = -429.46698813 Ry estimated scf accuracy < 2.32342986 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 1.0 total cpu time spent up to now is 120.5 secs total energy = -429.27944990 Ry Harris-Foulkes estimate = -429.40134534 Ry estimated scf accuracy < 1.46721368 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-03, avg # of iterations = 1.0 total cpu time spent up to now is 131.4 secs total energy = -429.31676962 Ry Harris-Foulkes estimate = -429.36914968 Ry estimated scf accuracy < 0.58498826 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-04, avg # of iterations = 1.0 total cpu time spent up to now is 142.0 secs total energy = -429.29631677 Ry Harris-Foulkes estimate = -429.39603361 Ry estimated scf accuracy < 1.68380675 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-04, avg # of iterations = 1.0 total cpu time spent up to now is 153.0 secs total energy = -429.33344393 Ry Harris-Foulkes estimate = -429.37920997 Ry estimated scf accuracy < 0.66994539 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-04, avg # of iterations = 1.0 total cpu time spent up to now is 165.2 secs total energy = -429.34817717 Ry Harris-Foulkes estimate = -429.36021466 Ry estimated scf accuracy < 0.29121791 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-04, avg # of iterations = 1.0 total cpu time spent up to now is 176.0 secs total energy = -429.35051805 Ry Harris-Foulkes estimate = -429.36147686 Ry estimated scf accuracy < 0.31770931 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-04, avg # of iterations = 1.0 total cpu time spent up to now is 187.0 secs total energy = -429.33565431 Ry Harris-Foulkes estimate = -429.35546321 Ry estimated scf accuracy < 0.08310792 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-05, avg # of iterations = 3.2 total cpu time spent up to now is 199.2 secs total energy = -429.31687300 Ry Harris-Foulkes estimate = -429.40779847 Ry estimated scf accuracy < 1.78922717 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-05, avg # of iterations = 1.3 total cpu time spent up to now is 210.3 secs total energy = -429.35130769 Ry Harris-Foulkes estimate = -429.35361088 Ry estimated scf accuracy < 0.02353706 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-05, avg # of iterations = 3.7 total cpu time spent up to now is 222.6 secs total energy = -429.35139008 Ry Harris-Foulkes estimate = -429.35480883 Ry estimated scf accuracy < 0.05455965 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-05, avg # of iterations = 3.0 total cpu time spent up to now is 234.8 secs total energy = -429.35195332 Ry Harris-Foulkes estimate = -429.35433639 Ry estimated scf accuracy < 0.02642156 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-05, avg # of iterations = 1.6 total cpu time spent up to now is 245.9 secs total energy = -429.35290614 Ry Harris-Foulkes estimate = -429.35337132 Ry estimated scf accuracy < 0.00339472 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-06, avg # of iterations = 7.3 total cpu time spent up to now is 261.0 secs total energy = -429.35209612 Ry Harris-Foulkes estimate = -429.35415996 Ry estimated scf accuracy < 0.04949088 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-06, avg # of iterations = 1.3 total cpu time spent up to now is 272.2 secs total energy = -429.35299911 Ry Harris-Foulkes estimate = -429.35346063 Ry estimated scf accuracy < 0.00835707 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-06, avg # of iterations = 1.0 total cpu time spent up to now is 283.0 secs total energy = -429.35287826 Ry Harris-Foulkes estimate = -429.35332462 Ry estimated scf accuracy < 0.00525861 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-06, avg # of iterations = 1.0 total cpu time spent up to now is 293.9 secs total energy = -429.35271985 Ry Harris-Foulkes estimate = -429.35374544 Ry estimated scf accuracy < 0.02764644 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-06, avg # of iterations = 1.0 total cpu time spent up to now is 304.6 secs total energy = -429.35309175 Ry Harris-Foulkes estimate = -429.35334961 Ry estimated scf accuracy < 0.00182133 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-06, avg # of iterations = 1.0 total cpu time spent up to now is 315.5 secs total energy = -429.35228899 Ry Harris-Foulkes estimate = -429.35411321 Ry estimated scf accuracy < 0.05481097 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-06, avg # of iterations = 1.0 total cpu time spent up to now is 326.2 secs total energy = -429.35321705 Ry Harris-Foulkes estimate = -429.35325764 Ry estimated scf accuracy < 0.00041699 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-07, avg # of iterations = 1.0 total cpu time spent up to now is 337.1 secs total energy = -429.35323074 Ry Harris-Foulkes estimate = -429.35326058 Ry estimated scf accuracy < 0.00024623 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-07, avg # of iterations = 1.0 total cpu time spent up to now is 347.9 secs total energy = -429.35323915 Ry Harris-Foulkes estimate = -429.35325503 Ry estimated scf accuracy < 0.00014106 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-07, avg # of iterations = 1.0 total cpu time spent up to now is 358.6 secs total energy = -429.35324095 Ry Harris-Foulkes estimate = -429.35325350 Ry estimated scf accuracy < 0.00007657 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-08, avg # of iterations = 1.0 total cpu time spent up to now is 369.4 secs total energy = -429.35321536 Ry Harris-Foulkes estimate = -429.35327884 Ry estimated scf accuracy < 0.00105818 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-08, avg # of iterations = 1.0 total cpu time spent up to now is 380.2 secs total energy = -429.35322781 Ry Harris-Foulkes estimate = -429.35327060 Ry estimated scf accuracy < 0.00093045 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-08, avg # of iterations = 1.0 total cpu time spent up to now is 391.1 secs total energy = -429.35324180 Ry Harris-Foulkes estimate = -429.35325280 Ry estimated scf accuracy < 0.00008977 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-08, avg # of iterations = 1.0 total cpu time spent up to now is 402.0 secs total energy = -429.35320134 Ry Harris-Foulkes estimate = -429.35329803 Ry estimated scf accuracy < 0.00323353 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-08, avg # of iterations = 1.0 total cpu time spent up to now is 412.7 secs total energy = -429.35324699 Ry Harris-Foulkes estimate = -429.35325205 Ry estimated scf accuracy < 0.00004710 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-08, avg # of iterations = 1.0 total cpu time spent up to now is 423.6 secs total energy = -429.35324656 Ry Harris-Foulkes estimate = -429.35325224 Ry estimated scf accuracy < 0.00012944 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-08, avg # of iterations = 1.0 total cpu time spent up to now is 434.3 secs total energy = -429.35324852 Ry Harris-Foulkes estimate = -429.35325122 Ry estimated scf accuracy < 0.00003413 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-08, avg # of iterations = 1.0 total cpu time spent up to now is 445.1 secs total energy = -429.35324827 Ry Harris-Foulkes estimate = -429.35325182 Ry estimated scf accuracy < 0.00003461 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-08, avg # of iterations = 1.0 total cpu time spent up to now is 455.9 secs total energy = -429.35324736 Ry Harris-Foulkes estimate = -429.35325246 Ry estimated scf accuracy < 0.00004445 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-08, avg # of iterations = 1.0 total cpu time spent up to now is 467.5 secs total energy = -429.35324952 Ry Harris-Foulkes estimate = -429.35325065 Ry estimated scf accuracy < 0.00000836 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-09, avg # of iterations = 1.0 total cpu time spent up to now is 478.3 secs total energy = -429.35324862 Ry Harris-Foulkes estimate = -429.35325144 Ry estimated scf accuracy < 0.00004701 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-09, avg # of iterations = 1.0 total cpu time spent up to now is 489.1 secs total energy = -429.35324908 Ry Harris-Foulkes estimate = -429.35325095 Ry estimated scf accuracy < 0.00003702 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-09, avg # of iterations = 1.0 total cpu time spent up to now is 499.9 secs total energy = -429.35324898 Ry Harris-Foulkes estimate = -429.35325128 Ry estimated scf accuracy < 0.00002344 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-09, avg # of iterations = 1.0 total cpu time spent up to now is 510.9 secs total energy = -429.35324940 Ry Harris-Foulkes estimate = -429.35325060 Ry estimated scf accuracy < 0.00003019 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-09, avg # of iterations = 1.0 total cpu time spent up to now is 521.7 secs total energy = -429.35324880 Ry Harris-Foulkes estimate = -429.35325124 Ry estimated scf accuracy < 0.00002957 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-09, avg # of iterations = 1.0 total cpu time spent up to now is 532.5 secs total energy = -429.35324737 Ry Harris-Foulkes estimate = -429.35325260 Ry estimated scf accuracy < 0.00012901 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-09, avg # of iterations = 1.0 total cpu time spent up to now is 543.5 secs total energy = -429.35324940 Ry Harris-Foulkes estimate = -429.35325085 Ry estimated scf accuracy < 0.00002001 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-09, avg # of iterations = 1.0 total cpu time spent up to now is 554.1 secs total energy = -429.35324973 Ry Harris-Foulkes estimate = -429.35325053 Ry estimated scf accuracy < 0.00000808 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-09, avg # of iterations = 1.0 total cpu time spent up to now is 564.9 secs total energy = -429.35324948 Ry Harris-Foulkes estimate = -429.35325071 Ry estimated scf accuracy < 0.00000973 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-09, avg # of iterations = 1.0 total cpu time spent up to now is 575.7 secs total energy = -429.35324962 Ry Harris-Foulkes estimate = -429.35325067 Ry estimated scf accuracy < 0.00000772 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 586.6 secs total energy = -429.35324895 Ry Harris-Foulkes estimate = -429.35325101 Ry estimated scf accuracy < 0.00003136 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 597.4 secs total energy = -429.35324796 Ry Harris-Foulkes estimate = -429.35325232 Ry estimated scf accuracy < 0.00011133 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 608.2 secs total energy = -429.35324908 Ry Harris-Foulkes estimate = -429.35325073 Ry estimated scf accuracy < 0.00001317 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 618.8 secs total energy = -429.35324135 Ry Harris-Foulkes estimate = -429.35325865 Ry estimated scf accuracy < 0.00053466 Ry iteration # 54 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 629.6 secs total energy = -429.35324953 Ry Harris-Foulkes estimate = -429.35325060 Ry estimated scf accuracy < 0.00001178 Ry iteration # 55 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 640.2 secs total energy = -429.35324848 Ry Harris-Foulkes estimate = -429.35325156 Ry estimated scf accuracy < 0.00007311 Ry iteration # 56 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 650.9 secs total energy = -429.35324901 Ry Harris-Foulkes estimate = -429.35325124 Ry estimated scf accuracy < 0.00003261 Ry iteration # 57 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 661.8 secs total energy = -429.35324913 Ry Harris-Foulkes estimate = -429.35325109 Ry estimated scf accuracy < 0.00001920 Ry iteration # 58 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 672.8 secs total energy = -429.35324859 Ry Harris-Foulkes estimate = -429.35325150 Ry estimated scf accuracy < 0.00002422 Ry iteration # 59 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 683.7 secs total energy = -429.35324902 Ry Harris-Foulkes estimate = -429.35325121 Ry estimated scf accuracy < 0.00001786 Ry iteration # 60 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 694.5 secs total energy = -429.35324780 Ry Harris-Foulkes estimate = -429.35325222 Ry estimated scf accuracy < 0.00007431 Ry iteration # 61 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 705.4 secs total energy = -429.35324869 Ry Harris-Foulkes estimate = -429.35325127 Ry estimated scf accuracy < 0.00005358 Ry iteration # 62 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 716.2 secs total energy = -429.35324797 Ry Harris-Foulkes estimate = -429.35325244 Ry estimated scf accuracy < 0.00004317 Ry iteration # 63 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 727.0 secs total energy = -429.35324845 Ry Harris-Foulkes estimate = -429.35325113 Ry estimated scf accuracy < 0.00006314 Ry iteration # 64 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 738.0 secs total energy = -429.35324697 Ry Harris-Foulkes estimate = -429.35325283 Ry estimated scf accuracy < 0.00008693 Ry iteration # 65 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 748.8 secs total energy = -429.35324269 Ry Harris-Foulkes estimate = -429.35325701 Ry estimated scf accuracy < 0.00037069 Ry iteration # 66 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.1 total cpu time spent up to now is 759.6 secs total energy = -429.35324799 Ry Harris-Foulkes estimate = -429.35325217 Ry estimated scf accuracy < 0.00005262 Ry iteration # 67 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 771.2 secs total energy = -429.35324824 Ry Harris-Foulkes estimate = -429.35325195 Ry estimated scf accuracy < 0.00003876 Ry iteration # 68 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 782.3 secs total energy = -429.35324785 Ry Harris-Foulkes estimate = -429.35325214 Ry estimated scf accuracy < 0.00003696 Ry iteration # 69 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 792.8 secs total energy = -429.35324876 Ry Harris-Foulkes estimate = -429.35325142 Ry estimated scf accuracy < 0.00001873 Ry iteration # 70 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 803.6 secs total energy = -429.35324596 Ry Harris-Foulkes estimate = -429.35325302 Ry estimated scf accuracy < 0.00011321 Ry iteration # 71 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.6 total cpu time spent up to now is 814.7 secs total energy = -429.35324247 Ry Harris-Foulkes estimate = -429.35325766 Ry estimated scf accuracy < 0.00038577 Ry iteration # 72 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.1 total cpu time spent up to now is 825.5 secs total energy = -429.35324683 Ry Harris-Foulkes estimate = -429.35325192 Ry estimated scf accuracy < 0.00003672 Ry iteration # 73 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 3.0 total cpu time spent up to now is 839.1 secs total energy = -429.35322247 Ry Harris-Foulkes estimate = -429.35327656 Ry estimated scf accuracy < 0.00155616 Ry iteration # 74 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.2 total cpu time spent up to now is 850.1 secs total energy = -429.35324692 Ry Harris-Foulkes estimate = -429.35325229 Ry estimated scf accuracy < 0.00007292 Ry iteration # 75 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 2.0 total cpu time spent up to now is 861.8 secs total energy = -429.35324418 Ry Harris-Foulkes estimate = -429.35325519 Ry estimated scf accuracy < 0.00028080 Ry iteration # 76 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.0 total cpu time spent up to now is 872.6 secs total energy = -429.35324700 Ry Harris-Foulkes estimate = -429.35325298 Ry estimated scf accuracy < 0.00007641 Ry iteration # 77 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 1.8 total cpu time spent up to now is 883.8 secs total energy = -429.35324740 Ry Harris-Foulkes estimate = -429.35325256 Ry estimated scf accuracy < 0.00004660 Ry iteration # 78 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 2.4 total cpu time spent up to now is 895.4 secs total energy = -429.35324459 Ry Harris-Foulkes estimate = -429.35325481 Ry estimated scf accuracy < 0.00008928 Ry iteration # 79 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 3.0 total cpu time spent up to now is 907.9 secs total energy = -429.35324520 Ry Harris-Foulkes estimate = -429.35325483 Ry estimated scf accuracy < 0.00007912 Ry iteration # 80 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 3.0 total cpu time spent up to now is 920.4 secs total energy = -429.35323993 Ry Harris-Foulkes estimate = -429.35325925 Ry estimated scf accuracy < 0.00035041 Ry iteration # 81 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 2.0 total cpu time spent up to now is 931.7 secs total energy = -429.35324488 Ry Harris-Foulkes estimate = -429.35325379 Ry estimated scf accuracy < 0.00017769 Ry iteration # 82 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 3.0 total cpu time spent up to now is 944.2 secs total energy = -429.35324191 Ry Harris-Foulkes estimate = -429.35325891 Ry estimated scf accuracy < 0.00016406 Ry iteration # 83 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 3.1 total cpu time spent up to now is 956.7 secs total energy = -429.35324411 Ry Harris-Foulkes estimate = -429.35325411 Ry estimated scf accuracy < 0.00024670 Ry iteration # 84 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 2.1 total cpu time spent up to now is 968.1 secs total energy = -429.35324073 Ry Harris-Foulkes estimate = -429.35325762 Ry estimated scf accuracy < 0.00024969 Ry iteration # 85 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 3.0 total cpu time spent up to now is 981.6 secs total energy = -429.35321896 Ry Harris-Foulkes estimate = -429.35327912 Ry estimated scf accuracy < 0.00168179 Ry iteration # 86 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 3.0 total cpu time spent up to now is 994.1 secs total energy = -429.35324260 Ry Harris-Foulkes estimate = -429.35325660 Ry estimated scf accuracy < 0.00014618 Ry iteration # 87 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1008.7 secs total energy = -429.35324002 Ry Harris-Foulkes estimate = -429.35326026 Ry estimated scf accuracy < 0.00021536 Ry iteration # 88 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 3.2 total cpu time spent up to now is 1023.9 secs total energy = -429.35323846 Ry Harris-Foulkes estimate = -429.35326130 Ry estimated scf accuracy < 0.00022423 Ry iteration # 89 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 3.1 total cpu time spent up to now is 1036.4 secs total energy = -429.35324514 Ry Harris-Foulkes estimate = -429.35325430 Ry estimated scf accuracy < 0.00006517 Ry iteration # 90 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1050.4 secs total energy = -429.35323385 Ry Harris-Foulkes estimate = -429.35326154 Ry estimated scf accuracy < 0.00048895 Ry iteration # 91 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1064.3 secs total energy = -429.35322316 Ry Harris-Foulkes estimate = -429.35327611 Ry estimated scf accuracy < 0.00128617 Ry iteration # 92 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1078.5 secs total energy = -429.35323943 Ry Harris-Foulkes estimate = -429.35325650 Ry estimated scf accuracy < 0.00011924 Ry iteration # 93 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1097.0 secs total energy = -429.35315641 Ry Harris-Foulkes estimate = -429.35333739 Ry estimated scf accuracy < 0.00506282 Ry iteration # 94 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1113.1 secs total energy = -429.35323206 Ry Harris-Foulkes estimate = -429.35326607 Ry estimated scf accuracy < 0.00051780 Ry iteration # 95 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1127.2 secs total energy = -429.35321681 Ry Harris-Foulkes estimate = -429.35327951 Ry estimated scf accuracy < 0.00172849 Ry iteration # 96 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 3.1 total cpu time spent up to now is 1141.2 secs total energy = -429.35323677 Ry Harris-Foulkes estimate = -429.35326291 Ry estimated scf accuracy < 0.00029656 Ry iteration # 97 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1156.7 secs total energy = -429.35324021 Ry Harris-Foulkes estimate = -429.35325958 Ry estimated scf accuracy < 0.00017345 Ry iteration # 98 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 3.1 total cpu time spent up to now is 1172.4 secs total energy = -429.35323092 Ry Harris-Foulkes estimate = -429.35326625 Ry estimated scf accuracy < 0.00032294 Ry iteration # 99 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 3.3 total cpu time spent up to now is 1190.2 secs total energy = -429.35322658 Ry Harris-Foulkes estimate = -429.35327170 Ry estimated scf accuracy < 0.00037915 Ry iteration #100 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1208.2 secs total energy = -429.35319493 Ry Harris-Foulkes estimate = -429.35330031 Ry estimated scf accuracy < 0.00209899 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file H3C4O5.save init_run : 13.32s CPU 7.26s WALL ( 1 calls) electrons : 2090.78s CPU 1200.31s WALL ( 1 calls) Called by init_run: wfcinit : 11.90s CPU 6.28s WALL ( 1 calls) potinit : 0.28s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 1687.62s CPU 989.39s WALL ( 100 calls) sum_band : 388.48s CPU 202.46s WALL ( 100 calls) v_of_rho : 2.55s CPU 1.34s WALL ( 101 calls) v_h : 0.15s CPU 0.09s WALL ( 101 calls) v_xc : 2.40s CPU 1.24s WALL ( 101 calls) newd : 7.91s CPU 4.84s WALL ( 101 calls) mix_rho : 2.52s CPU 1.31s WALL ( 100 calls) Called by c_bands: init_us_2 : 6.74s CPU 3.49s WALL ( 4623 calls) cegterg : 1639.58s CPU 964.12s WALL ( 2300 calls) Called by sum_band: sum_band:bec : 15.34s CPU 7.77s WALL ( 2300 calls) addusdens : 5.68s CPU 3.66s WALL ( 100 calls) Called by *egterg: h_psi : 1206.15s CPU 665.85s WALL ( 6351 calls) s_psi : 82.18s CPU 48.24s WALL ( 6351 calls) g_psi : 2.30s CPU 1.21s WALL ( 4028 calls) cdiaghg : 152.58s CPU 120.80s WALL ( 6328 calls) cegterg:over : 50.13s CPU 39.08s WALL ( 4028 calls) cegterg:upda : 50.83s CPU 30.07s WALL ( 4028 calls) cegterg:last : 16.42s CPU 15.01s WALL ( 2300 calls) cdiaghg:chol : 8.84s CPU 7.04s WALL ( 6328 calls) cdiaghg:inve : 6.24s CPU 4.90s WALL ( 6328 calls) cdiaghg:para : 10.51s CPU 9.19s WALL ( 12656 calls) Called by h_psi: h_psi:vloc : 1009.88s CPU 551.76s WALL ( 6351 calls) h_psi:vnl : 191.22s CPU 111.38s WALL ( 6351 calls) add_vuspsi : 91.51s CPU 52.71s WALL ( 6351 calls) General routines calbec : 154.58s CPU 86.72s WALL ( 8651 calls) fft : 5.85s CPU 3.05s WALL ( 3123 calls) ffts : 0.74s CPU 0.41s WALL ( 804 calls) fftw : 1189.31s CPU 642.37s WALL ( 2918392 calls) interpolate : 2.12s CPU 1.11s WALL ( 804 calls) davcio : 0.12s CPU 1.07s WALL ( 41 calls) Parallel routines fft_scatter : 498.17s CPU 276.89s WALL ( 2922319 calls) PWSCF : 35m 6.20s CPU 20m10.71s WALL This run was terminated on: 0:46:22 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=