Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:26 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), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 19 5 3037 1329 193 Max 34 20 6 3052 1360 206 Sum 2443 1421 391 219437 96899 14241 bravais-lattice index = 14 lattice parameter (alat) = 9.2589 a.u. unit-cell volume = 2226.9627 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 9.258901 celldm(2)= 1.104233 celldm(3)= 2.540820 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 1.104233 0.000000 ) a(3) = ( 0.000000 0.000000 2.540820 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.905606 -0.000000 ) b(3) = ( 0.000000 0.000000 0.393574 ) 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5521165 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5521165 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1311913), wk = 0.0266667 k( 3) = ( 0.0000000 0.1811212 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.1811212 0.1311913), wk = 0.0266667 k( 5) = ( 0.0000000 0.3622424 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.3622424 0.1311913), wk = 0.0266667 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.1311913), wk = 0.0533333 k( 9) = ( 0.2000000 0.1811212 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.1811212 0.1311913), wk = 0.0533333 k( 11) = ( 0.2000000 0.3622424 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.3622424 0.1311913), wk = 0.0533333 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.1311913), wk = 0.0533333 k( 15) = ( 0.4000000 0.1811212 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.1811212 0.1311913), wk = 0.0533333 k( 17) = ( 0.4000000 0.3622424 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.3622424 0.1311913), wk = 0.0533333 k( 19) = ( 0.0000000 0.1811212 -0.1311913), wk = 0.0266667 k( 20) = ( 0.0000000 0.3622424 -0.1311913), wk = 0.0266667 k( 21) = ( -0.2000000 0.1811212 -0.1311913), wk = 0.0533333 k( 22) = ( -0.2000000 0.3622424 -0.1311913), wk = 0.0533333 k( 23) = ( -0.4000000 0.1811212 -0.1311913), wk = 0.0533333 k( 24) = ( -0.4000000 0.3622424 -0.1311913), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0533333 k( 16) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 18) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0266667 k( 20) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0266667 k( 21) = ( -0.2000000 0.2000000 -0.3333333), wk = 0.0533333 k( 22) = ( -0.2000000 0.4000000 -0.3333333), wk = 0.0533333 k( 23) = ( -0.4000000 0.2000000 -0.3333333), wk = 0.0533333 k( 24) = ( -0.4000000 0.4000000 -0.3333333), wk = 0.0533333 Dense grid: 219437 G-vectors FFT dimensions: ( 54, 60, 135) Smooth grid: 96899 G-vectors FFT dimensions: ( 45, 45, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 344, 134) NL pseudopotentials 1.15 Mb ( 172, 440) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 3052) G-vector shells 0.01 Mb ( 1501) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.81 Mb ( 344, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.80 Mb ( 440, 2, 134) Arrays for rho mixing 0.79 Mb ( 6480, 8) Initial potential from superposition of free atoms starting charge 111.99531, renormalised to 112.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 8.3 secs per-process dynamical memory: 54.1 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 22.4 secs total energy = -544.55781892 Ry Harris-Foulkes estimate = -549.69651572 Ry estimated scf accuracy < 6.68242298 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-03, avg # of iterations = 4.0 total cpu time spent up to now is 44.4 secs total energy = -545.10480488 Ry Harris-Foulkes estimate = -551.80279226 Ry estimated scf accuracy < 16.23336946 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-03, avg # of iterations = 5.2 total cpu time spent up to now is 61.3 secs total energy = -547.44576112 Ry Harris-Foulkes estimate = -547.58999555 Ry estimated scf accuracy < 0.49373313 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-04, avg # of iterations = 4.1 negative rho (up, down): 7.448E-04 0.000E+00 total cpu time spent up to now is 83.9 secs total energy = -548.29256484 Ry Harris-Foulkes estimate = -548.37662887 Ry estimated scf accuracy < 0.27564872 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 1.1 negative rho (up, down): 3.847E-03 0.000E+00 total cpu time spent up to now is 94.9 secs total energy = -548.27543643 Ry Harris-Foulkes estimate = -548.30844789 Ry estimated scf accuracy < 0.08175087 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-05, avg # of iterations = 3.8 negative rho (up, down): 9.987E-03 0.000E+00 total cpu time spent up to now is 114.3 secs total energy = -548.31299824 Ry Harris-Foulkes estimate = -548.31764178 Ry estimated scf accuracy < 0.01890758 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 2.4 negative rho (up, down): 1.886E-02 0.000E+00 total cpu time spent up to now is 126.9 secs total energy = -548.31525881 Ry Harris-Foulkes estimate = -548.31534071 Ry estimated scf accuracy < 0.00542792 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-06, avg # of iterations = 6.5 negative rho (up, down): 2.059E-02 0.000E+00 total cpu time spent up to now is 149.4 secs total energy = -548.31717288 Ry Harris-Foulkes estimate = -548.31699678 Ry estimated scf accuracy < 0.00135293 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 1.4 negative rho (up, down): 3.755E-03 0.000E+00 total cpu time spent up to now is 161.1 secs total energy = -548.31043533 Ry Harris-Foulkes estimate = -548.31719836 Ry estimated scf accuracy < 0.00122637 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 3.8 negative rho (up, down): 9.892E-05 0.000E+00 total cpu time spent up to now is 180.7 secs total energy = -548.30226696 Ry Harris-Foulkes estimate = -548.31333049 Ry estimated scf accuracy < 0.00205651 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-06, avg # of iterations = 4.4 negative rho (up, down): 3.701E-05 0.000E+00 total cpu time spent up to now is 205.0 secs total energy = -548.30765413 Ry Harris-Foulkes estimate = -548.30931409 Ry estimated scf accuracy < 0.00103545 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.25E-07, avg # of iterations = 3.0 negative rho (up, down): 1.013E-04 0.000E+00 total cpu time spent up to now is 224.4 secs total energy = -548.30919576 Ry Harris-Foulkes estimate = -548.30893871 Ry estimated scf accuracy < 0.00022367 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 3.1 negative rho (up, down): 3.872E-04 0.000E+00 total cpu time spent up to now is 241.0 secs total energy = -548.30941369 Ry Harris-Foulkes estimate = -548.30926712 Ry estimated scf accuracy < 0.00056908 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 3.0 negative rho (up, down): 1.015E-04 0.000E+00 total cpu time spent up to now is 258.8 secs total energy = -548.30884851 Ry Harris-Foulkes estimate = -548.30950478 Ry estimated scf accuracy < 0.00019226 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 3.0 total cpu time spent up to now is 277.7 secs total energy = -548.30864664 Ry Harris-Foulkes estimate = -548.30908503 Ry estimated scf accuracy < 0.00049786 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 2.0 negative rho (up, down): 5.164E-05 0.000E+00 total cpu time spent up to now is 293.1 secs total energy = -548.30894033 Ry Harris-Foulkes estimate = -548.30871985 Ry estimated scf accuracy < 0.00028561 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-07, avg # of iterations = 3.0 total cpu time spent up to now is 310.4 secs total energy = -548.30851986 Ry Harris-Foulkes estimate = -548.30901479 Ry estimated scf accuracy < 0.00014348 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 2.0 negative rho (up, down): 5.504E-04 0.000E+00 total cpu time spent up to now is 325.9 secs total energy = -548.30916174 Ry Harris-Foulkes estimate = -548.30861706 Ry estimated scf accuracy < 0.00014452 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-07, avg # of iterations = 3.0 negative rho (up, down): 1.016E-03 0.000E+00 total cpu time spent up to now is 343.9 secs total energy = -548.30997084 Ry Harris-Foulkes estimate = -548.30971584 Ry estimated scf accuracy < 0.00013556 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 2.0 negative rho (up, down): 3.021E-04 0.000E+00 total cpu time spent up to now is 359.4 secs total energy = -548.30938864 Ry Harris-Foulkes estimate = -548.31006094 Ry estimated scf accuracy < 0.00013559 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 2.0 negative rho (up, down): 9.480E-05 0.000E+00 total cpu time spent up to now is 374.8 secs total energy = -548.30918462 Ry Harris-Foulkes estimate = -548.30952772 Ry estimated scf accuracy < 0.00013576 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-07, avg # of iterations = 2.0 negative rho (up, down): 2.932E-04 0.000E+00 total cpu time spent up to now is 390.1 secs total energy = -548.30938819 Ry Harris-Foulkes estimate = -548.30923082 Ry estimated scf accuracy < 0.00013476 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 2.0 negative rho (up, down): 2.263E-03 0.000E+00 total cpu time spent up to now is 405.2 secs total energy = -548.30955577 Ry Harris-Foulkes estimate = -548.30942325 Ry estimated scf accuracy < 0.00013396 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 2.5 negative rho (up, down): 2.005E-01 0.000E+00 total cpu time spent up to now is 421.4 secs total energy = -548.28225996 Ry Harris-Foulkes estimate = -548.30989444 Ry estimated scf accuracy < 0.00013367 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 5.0 negative rho (up, down): 1.378E-01 0.000E+00 total cpu time spent up to now is 449.5 secs total energy = -548.09030266 Ry Harris-Foulkes estimate = -548.32252733 Ry estimated scf accuracy < 0.00177038 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 5.0 negative rho (up, down): 1.031E-01 0.000E+00 total cpu time spent up to now is 479.3 secs total energy = -548.29979159 Ry Harris-Foulkes estimate = -548.29650595 Ry estimated scf accuracy < 0.00030384 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 3.2 negative rho (up, down): 1.159E-01 0.000E+00 total cpu time spent up to now is 501.7 secs total energy = -548.30118421 Ry Harris-Foulkes estimate = -548.30110861 Ry estimated scf accuracy < 0.00017272 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 2.0 negative rho (up, down): 8.882E-02 0.000E+00 total cpu time spent up to now is 517.2 secs total energy = -548.30133846 Ry Harris-Foulkes estimate = -548.30127730 Ry estimated scf accuracy < 0.00018476 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 3.0 negative rho (up, down): 8.252E-02 0.000E+00 total cpu time spent up to now is 536.6 secs total energy = -548.30207037 Ry Harris-Foulkes estimate = -548.30183794 Ry estimated scf accuracy < 0.00019670 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 3.0 negative rho (up, down): 3.297E-02 0.000E+00 total cpu time spent up to now is 556.6 secs total energy = -548.30159775 Ry Harris-Foulkes estimate = -548.30256935 Ry estimated scf accuracy < 0.00031247 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 3.6 negative rho (up, down): 5.863E-02 0.000E+00 total cpu time spent up to now is 579.6 secs total energy = -548.30171130 Ry Harris-Foulkes estimate = -548.30457855 Ry estimated scf accuracy < 0.00031108 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 3.0 negative rho (up, down): 1.698E-01 0.000E+00 total cpu time spent up to now is 601.0 secs total energy = -548.29096122 Ry Harris-Foulkes estimate = -548.30298248 Ry estimated scf accuracy < 0.00027963 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.0 negative rho (up, down): 3.382E-01 0.000E+00 total cpu time spent up to now is 627.4 secs total energy = -548.29434227 Ry Harris-Foulkes estimate = -548.30030210 Ry estimated scf accuracy < 0.00027332 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 4.9 total cpu time spent up to now is 655.2 secs total energy = -548.18923983 Ry Harris-Foulkes estimate = -548.30794171 Ry estimated scf accuracy < 0.00324275 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 5.0 total cpu time spent up to now is 684.8 secs total energy = -548.30689182 Ry Harris-Foulkes estimate = -548.30380244 Ry estimated scf accuracy < 0.00014571 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 2.9 negative rho (up, down): 9.886E-05 0.000E+00 total cpu time spent up to now is 702.1 secs total energy = -548.30775382 Ry Harris-Foulkes estimate = -548.30724095 Ry estimated scf accuracy < 0.00013079 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 3.5 negative rho (up, down): 7.090E-03 0.000E+00 total cpu time spent up to now is 723.4 secs total energy = -548.30887235 Ry Harris-Foulkes estimate = -548.30892311 Ry estimated scf accuracy < 0.00011542 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 3.5 negative rho (up, down): 4.295E-03 0.000E+00 total cpu time spent up to now is 745.7 secs total energy = -548.31023493 Ry Harris-Foulkes estimate = -548.31068888 Ry estimated scf accuracy < 0.00011228 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 2.0 negative rho (up, down): 3.968E-03 0.000E+00 total cpu time spent up to now is 761.5 secs total energy = -548.31029887 Ry Harris-Foulkes estimate = -548.31033965 Ry estimated scf accuracy < 0.00011548 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 1.0 negative rho (up, down): 2.130E-02 0.000E+00 total cpu time spent up to now is 772.6 secs total energy = -548.31015858 Ry Harris-Foulkes estimate = -548.31030164 Ry estimated scf accuracy < 0.00011644 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 3.4 negative rho (up, down): 8.375E-02 0.000E+00 total cpu time spent up to now is 795.3 secs total energy = -548.31082773 Ry Harris-Foulkes estimate = -548.31192769 Ry estimated scf accuracy < 0.00012930 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 4.0 negative rho (up, down): 9.249E-04 0.000E+00 total cpu time spent up to now is 819.2 secs total energy = -548.29074632 Ry Harris-Foulkes estimate = -548.31522270 Ry estimated scf accuracy < 0.00031635 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 4.3 negative rho (up, down): 1.045E-03 0.000E+00 total cpu time spent up to now is 846.0 secs total energy = -548.30879293 Ry Harris-Foulkes estimate = -548.30877751 Ry estimated scf accuracy < 0.00013276 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 3.0 negative rho (up, down): 1.084E-02 0.000E+00 total cpu time spent up to now is 863.9 secs total energy = -548.29262593 Ry Harris-Foulkes estimate = -548.30909513 Ry estimated scf accuracy < 0.00012485 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 4.0 negative rho (up, down): 2.942E-01 0.000E+00 total cpu time spent up to now is 887.8 secs total energy = -548.25486263 Ry Harris-Foulkes estimate = -548.30375274 Ry estimated scf accuracy < 0.00016449 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 5.0 negative rho (up, down): 5.531E-02 0.000E+00 total cpu time spent up to now is 916.7 secs total energy = -548.08279035 Ry Harris-Foulkes estimate = -548.30167839 Ry estimated scf accuracy < 0.00144916 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 5.0 negative rho (up, down): 2.586E-02 0.000E+00 total cpu time spent up to now is 946.7 secs total energy = -548.31115001 Ry Harris-Foulkes estimate = -548.30980770 Ry estimated scf accuracy < 0.00023079 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 3.9 negative rho (up, down): 2.806E-02 0.000E+00 total cpu time spent up to now is 969.8 secs total energy = -548.31270596 Ry Harris-Foulkes estimate = -548.31245293 Ry estimated scf accuracy < 0.00016772 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 2.0 negative rho (up, down): 5.477E-03 0.000E+00 total cpu time spent up to now is 983.6 secs total energy = -548.30908435 Ry Harris-Foulkes estimate = -548.31271849 Ry estimated scf accuracy < 0.00017585 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 3.6 negative rho (up, down): 1.119E-03 0.000E+00 total cpu time spent up to now is 1006.1 secs total energy = -548.30917637 Ry Harris-Foulkes estimate = -548.31091653 Ry estimated scf accuracy < 0.00017449 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 3.0 negative rho (up, down): 1.529E-02 0.000E+00 total cpu time spent up to now is 1024.9 secs total energy = -548.30961979 Ry Harris-Foulkes estimate = -548.30983777 Ry estimated scf accuracy < 0.00015423 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 4.0 negative rho (up, down): 1.107E-01 0.000E+00 total cpu time spent up to now is 1048.3 secs total energy = -548.30721821 Ry Harris-Foulkes estimate = -548.31190843 Ry estimated scf accuracy < 0.00016580 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 4.0 negative rho (up, down): 7.841E-03 0.000E+00 total cpu time spent up to now is 1074.4 secs total energy = -548.29663514 Ry Harris-Foulkes estimate = -548.31745816 Ry estimated scf accuracy < 0.00057176 Ry iteration # 54 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 4.2 negative rho (up, down): 1.281E-02 0.000E+00 total cpu time spent up to now is 1101.3 secs total energy = -548.27739682 Ry Harris-Foulkes estimate = -548.31116242 Ry estimated scf accuracy < 0.00026946 Ry iteration # 55 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 4.1 negative rho (up, down): 7.689E-01 0.000E+00 total cpu time spent up to now is 1127.1 secs total energy = -548.12541715 Ry Harris-Foulkes estimate = -548.30280843 Ry estimated scf accuracy < 0.00022453 Ry iteration # 56 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.00E-07, avg # of iterations = 20.9 negative rho (up, down): 2.528E-01 0.000E+00 total cpu time spent up to now is 1181.6 secs total energy = -547.82620370 Ry Harris-Foulkes estimate = -548.46189221 Ry estimated scf accuracy < 0.41705729 Ry iteration # 57 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 1.00E-07, avg # of iterations = 20.3 negative rho (up, down): 2.662E-02 0.000E+00 total cpu time spent up to now is 1234.8 secs total energy = -548.13796730 Ry Harris-Foulkes estimate = -548.27120637 Ry estimated scf accuracy < 0.00053206 Ry iteration # 58 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.00E-07, avg # of iterations = 11.2 negative rho (up, down): 1.574E-02 0.000E+00 total cpu time spent up to now is 1270.1 secs total energy = -548.31041368 Ry Harris-Foulkes estimate = -548.29837790 Ry estimated scf accuracy < 0.00019141 Ry iteration # 59 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 8.3 negative rho (up, down): 4.780E-02 0.000E+00 total cpu time spent up to now is 1300.2 secs total energy = -548.31124021 Ry Harris-Foulkes estimate = -548.31092474 Ry estimated scf accuracy < 0.00018597 Ry iteration # 60 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 4.1 negative rho (up, down): 8.114E-02 0.000E+00 total cpu time spent up to now is 1324.3 secs total energy = -548.21175553 Ry Harris-Foulkes estimate = -548.31398703 Ry estimated scf accuracy < 0.00029162 Ry iteration # 61 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 5.0 negative rho (up, down): 5.436E-02 0.000E+00 total cpu time spent up to now is 1352.6 secs total energy = -548.30096719 Ry Harris-Foulkes estimate = -548.29849472 Ry estimated scf accuracy < 0.00010146 Ry iteration # 62 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-08, avg # of iterations = 3.0 negative rho (up, down): 5.455E-05 0.000E+00 total cpu time spent up to now is 1374.1 secs total energy = -548.29646207 Ry Harris-Foulkes estimate = -548.30172473 Ry estimated scf accuracy < 0.00013051 Ry iteration # 63 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-08, avg # of iterations = 4.0 total cpu time spent up to now is 1399.4 secs total energy = -548.30721673 Ry Harris-Foulkes estimate = -548.30664486 Ry estimated scf accuracy < 0.00022513 Ry iteration # 64 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-08, avg # of iterations = 3.0 negative rho (up, down): 1.135E-03 0.000E+00 total cpu time spent up to now is 1418.4 secs total energy = -548.30480405 Ry Harris-Foulkes estimate = -548.30788819 Ry estimated scf accuracy < 0.00019749 Ry iteration # 65 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-08, avg # of iterations = 3.0 negative rho (up, down): 7.661E-03 0.000E+00 total cpu time spent up to now is 1439.1 secs total energy = -548.29796899 Ry Harris-Foulkes estimate = -548.30609465 Ry estimated scf accuracy < 0.00019460 Ry iteration # 66 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-08, avg # of iterations = 4.0 negative rho (up, down): 3.890E-03 0.000E+00 total cpu time spent up to now is 1462.9 secs total energy = -548.30994363 Ry Harris-Foulkes estimate = -548.31084316 Ry estimated scf accuracy < 0.00013427 Ry iteration # 67 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-08, avg # of iterations = 3.0 negative rho (up, down): 7.179E-02 0.000E+00 total cpu time spent up to now is 1482.5 secs total energy = -548.30423024 Ry Harris-Foulkes estimate = -548.31059921 Ry estimated scf accuracy < 0.00017039 Ry iteration # 68 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-08, avg # of iterations = 4.0 negative rho (up, down): 1.557E-02 0.000E+00 total cpu time spent up to now is 1507.3 secs total energy = -548.30632694 Ry Harris-Foulkes estimate = -548.31516680 Ry estimated scf accuracy < 0.00033172 Ry iteration # 69 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-08, avg # of iterations = 4.0 negative rho (up, down): 4.061E-02 0.000E+00 total cpu time spent up to now is 1531.6 secs total energy = -548.25991401 Ry Harris-Foulkes estimate = -548.31167477 Ry estimated scf accuracy < 0.00018332 Ry iteration # 70 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-08, avg # of iterations = 4.4 negative rho (up, down): 1.671E-01 0.000E+00 total cpu time spent up to now is 1558.7 secs total energy = -548.28956789 Ry Harris-Foulkes estimate = -548.30073813 Ry estimated scf accuracy < 0.00013241 Ry iteration # 71 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-08, avg # of iterations = 4.6 negative rho (up, down): 6.804E-02 0.000E+00 total cpu time spent up to now is 1586.0 secs total energy = -548.29524770 Ry Harris-Foulkes estimate = -548.29938700 Ry estimated scf accuracy < 0.00016015 Ry iteration # 72 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-08, avg # of iterations = 4.0 negative rho (up, down): 3.274E-02 0.000E+00 total cpu time spent up to now is 1612.2 secs total energy = -548.30179781 Ry Harris-Foulkes estimate = -548.30174233 Ry estimated scf accuracy < 0.00011426 Ry iteration # 73 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-08, avg # of iterations = 3.1 negative rho (up, down): 5.634E-02 0.000E+00 total cpu time spent up to now is 1633.6 secs total energy = -548.30168529 Ry Harris-Foulkes estimate = -548.30308534 Ry estimated scf accuracy < 0.00013004 Ry iteration # 74 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-08, avg # of iterations = 3.0 negative rho (up, down): 1.211E-01 0.000E+00 total cpu time spent up to now is 1654.7 secs total energy = -548.29626926 Ry Harris-Foulkes estimate = -548.30262003 Ry estimated scf accuracy < 0.00012837 Ry iteration # 75 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-08, avg # of iterations = 4.0 negative rho (up, down): 1.277E-01 0.000E+00 total cpu time spent up to now is 1679.2 secs total energy = -548.30043299 Ry Harris-Foulkes estimate = -548.30043832 Ry estimated scf accuracy < 0.00009494 Ry iteration # 76 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 3.0 negative rho (up, down): 4.282E-02 0.000E+00 total cpu time spent up to now is 1701.2 secs total energy = -548.29693063 Ry Harris-Foulkes estimate = -548.30129815 Ry estimated scf accuracy < 0.00019073 Ry iteration # 77 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 4.0 negative rho (up, down): 1.004E-04 0.000E+00 total cpu time spent up to now is 1726.2 secs total energy = -548.29169703 Ry Harris-Foulkes estimate = -548.30260498 Ry estimated scf accuracy < 0.00012023 Ry iteration # 78 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 4.0 negative rho (up, down): 1.909E-02 0.000E+00 total cpu time spent up to now is 1752.2 secs total energy = -548.29307571 Ry Harris-Foulkes estimate = -548.30811402 Ry estimated scf accuracy < 0.00015540 Ry iteration # 79 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 4.0 negative rho (up, down): 1.887E-02 0.000E+00 total cpu time spent up to now is 1776.4 secs total energy = -548.30363255 Ry Harris-Foulkes estimate = -548.30355720 Ry estimated scf accuracy < 0.00016661 Ry iteration # 80 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 2.0 negative rho (up, down): 2.071E-02 0.000E+00 total cpu time spent up to now is 1792.0 secs total energy = -548.30348917 Ry Harris-Foulkes estimate = -548.30370804 Ry estimated scf accuracy < 0.00017298 Ry iteration # 81 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 2.0 negative rho (up, down): 3.304E-02 0.000E+00 total cpu time spent up to now is 1807.6 secs total energy = -548.30234571 Ry Harris-Foulkes estimate = -548.30356723 Ry estimated scf accuracy < 0.00017738 Ry iteration # 82 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 3.0 negative rho (up, down): 4.149E-02 0.000E+00 total cpu time spent up to now is 1826.8 secs total energy = -548.30232533 Ry Harris-Foulkes estimate = -548.30282271 Ry estimated scf accuracy < 0.00017216 Ry iteration # 83 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 2.9 negative rho (up, down): 3.857E-02 0.000E+00 total cpu time spent up to now is 1843.6 secs total energy = -548.30271530 Ry Harris-Foulkes estimate = -548.30250664 Ry estimated scf accuracy < 0.00016560 Ry iteration # 84 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1859.0 secs total energy = -548.29425997 Ry Harris-Foulkes estimate = -548.30277026 Ry estimated scf accuracy < 0.00017459 Ry iteration # 85 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 4.0 negative rho (up, down): 1.212E-01 0.000E+00 total cpu time spent up to now is 1884.0 secs total energy = -548.28069858 Ry Harris-Foulkes estimate = -548.30790282 Ry estimated scf accuracy < 0.00015136 Ry iteration # 86 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 5.0 negative rho (up, down): 1.352E-04 0.000E+00 total cpu time spent up to now is 1912.0 secs total energy = -548.24559684 Ry Harris-Foulkes estimate = -548.31640848 Ry estimated scf accuracy < 0.00074502 Ry iteration # 87 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 5.0 negative rho (up, down): 6.918E-03 0.000E+00 total cpu time spent up to now is 1939.9 secs total energy = -548.30413754 Ry Harris-Foulkes estimate = -548.30491326 Ry estimated scf accuracy < 0.00016256 Ry iteration # 88 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 4.0 negative rho (up, down): 5.134E-05 0.000E+00 total cpu time spent up to now is 1963.9 secs total energy = -548.30454582 Ry Harris-Foulkes estimate = -548.30837184 Ry estimated scf accuracy < 0.00015304 Ry iteration # 89 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 3.9 negative rho (up, down): 1.411E-02 0.000E+00 total cpu time spent up to now is 1987.6 secs total energy = -548.30715808 Ry Harris-Foulkes estimate = -548.30825117 Ry estimated scf accuracy < 0.00015985 Ry iteration # 90 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 4.0 negative rho (up, down): 4.061E-02 0.000E+00 total cpu time spent up to now is 2012.0 secs total energy = -548.30514070 Ry Harris-Foulkes estimate = -548.31079092 Ry estimated scf accuracy < 0.00016083 Ry iteration # 91 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 4.0 negative rho (up, down): 3.522E-02 0.000E+00 total cpu time spent up to now is 2035.7 secs total energy = -548.30951007 Ry Harris-Foulkes estimate = -548.31068600 Ry estimated scf accuracy < 0.00027537 Ry iteration # 92 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 3.0 negative rho (up, down): 1.200E-02 0.000E+00 total cpu time spent up to now is 2056.1 secs total energy = -548.30598401 Ry Harris-Foulkes estimate = -548.30992396 Ry estimated scf accuracy < 0.00026986 Ry iteration # 93 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 3.9 negative rho (up, down): 5.907E-02 0.000E+00 total cpu time spent up to now is 2079.7 secs total energy = -548.28872477 Ry Harris-Foulkes estimate = -548.30788896 Ry estimated scf accuracy < 0.00019294 Ry iteration # 94 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 4.0 negative rho (up, down): 2.640E-01 0.000E+00 total cpu time spent up to now is 2106.1 secs total energy = -548.27794889 Ry Harris-Foulkes estimate = -548.30223977 Ry estimated scf accuracy < 0.00015632 Ry iteration # 95 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 5.0 negative rho (up, down): 1.791E-01 0.000E+00 total cpu time spent up to now is 2134.6 secs total energy = -548.29638948 Ry Harris-Foulkes estimate = -548.30264766 Ry estimated scf accuracy < 0.00114758 Ry iteration # 96 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 4.0 negative rho (up, down): 2.052E-01 0.000E+00 total cpu time spent up to now is 2160.6 secs total energy = -548.29943090 Ry Harris-Foulkes estimate = -548.30069333 Ry estimated scf accuracy < 0.00016748 Ry iteration # 97 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 4.1 negative rho (up, down): 2.441E-01 0.000E+00 total cpu time spent up to now is 2184.7 secs total energy = -548.30126643 Ry Harris-Foulkes estimate = -548.30075909 Ry estimated scf accuracy < 0.00020573 Ry iteration # 98 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 4.1 negative rho (up, down): 2.543E-01 0.000E+00 total cpu time spent up to now is 2208.4 secs total energy = -548.30198078 Ry Harris-Foulkes estimate = -548.30254433 Ry estimated scf accuracy < 0.00077193 Ry iteration # 99 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 3.0 negative rho (up, down): 2.351E-01 0.000E+00 total cpu time spent up to now is 2229.3 secs total energy = -548.29906101 Ry Harris-Foulkes estimate = -548.30244185 Ry estimated scf accuracy < 0.00069267 Ry iteration #100 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 4.0 negative rho (up, down): 8.388E-02 0.000E+00 total cpu time spent up to now is 2253.8 secs total energy = -548.28706395 Ry Harris-Foulkes estimate = -548.30104363 Ry estimated scf accuracy < 0.00028341 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Sb2O3.save init_run : 5.84s CPU 6.02s WALL ( 1 calls) electrons : 2225.49s CPU 2245.47s WALL ( 1 calls) Called by init_run: wfcinit : 4.86s CPU 4.95s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 2024.51s CPU 2042.37s WALL ( 100 calls) sum_band : 187.50s CPU 189.51s WALL ( 100 calls) v_of_rho : 0.64s CPU 0.67s WALL ( 101 calls) v_h : 0.05s CPU 0.06s WALL ( 101 calls) v_xc : 0.59s CPU 0.61s WALL ( 101 calls) newd : 11.79s CPU 11.81s WALL ( 101 calls) mix_rho : 0.66s CPU 0.69s WALL ( 100 calls) Called by c_bands: init_us_2 : 2.76s CPU 2.73s WALL ( 4824 calls) cegterg : 1981.02s CPU 1997.51s WALL ( 2407 calls) Called by sum_band: sum_band:bec : 26.98s CPU 27.12s WALL ( 2400 calls) addusdens : 5.21s CPU 5.22s WALL ( 100 calls) Called by *egterg: h_psi : 1156.64s CPU 1172.44s WALL ( 11965 calls) s_psi : 144.59s CPU 144.86s WALL ( 11965 calls) g_psi : 2.02s CPU 2.01s WALL ( 9534 calls) cdiaghg : 428.18s CPU 429.02s WALL ( 11941 calls) cegterg:over : 110.24s CPU 110.17s WALL ( 9534 calls) cegterg:upda : 65.53s CPU 65.59s WALL ( 9534 calls) cegterg:last : 39.71s CPU 39.83s WALL ( 3348 calls) cdiaghg:chol : 21.41s CPU 21.44s WALL ( 11941 calls) cdiaghg:inve : 16.20s CPU 16.32s WALL ( 11941 calls) cdiaghg:para : 32.81s CPU 32.75s WALL ( 23882 calls) Called by h_psi: h_psi:vloc : 901.72s CPU 916.90s WALL ( 11965 calls) h_psi:vnl : 252.18s CPU 252.77s WALL ( 11965 calls) add_vuspsi : 127.63s CPU 127.74s WALL ( 11965 calls) General routines calbec : 156.96s CPU 157.35s WALL ( 14365 calls) fft : 1.64s CPU 1.71s WALL ( 3123 calls) ffts : 0.27s CPU 0.28s WALL ( 804 calls) fftw : 979.79s CPU 995.65s WALL ( 5611376 calls) interpolate : 0.69s CPU 0.73s WALL ( 804 calls) davcio : 0.00s CPU 0.05s WALL ( 42 calls) Parallel routines fft_scatter : 596.03s CPU 605.55s WALL ( 5615303 calls) PWSCF : 37m12.65s CPU 37m39.37s WALL This run was terminated on: 9:11: 6 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=