Program PWSCF v.5.1.1 starts on 29Aug2015 at 19: 7:38 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 27 7 1742 753 111 Max 49 28 8 1745 764 116 Sum 2313 1329 373 83647 36449 5497 bravais-lattice index = 14 lattice parameter (alat) = 8.8874 a.u. unit-cell volume = 701.9747 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 53.0000 Ry charge density cutoff = 368.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.887381 celldm(2)= 1.000000 celldm(3)= 1.000000 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 Ru read from file: /home/autes/Pseudo/Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 0c52cdb75a9e7ce306835bb52173403e Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 PseudoPot. # 2 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 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 1141 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 Ru 16.00 101.07000 Ru( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops. (no inversion) found ( 9 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 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 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 0.50 -0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 0.87 -0.87 G_7 0.00 0.00 0.00 -0.87 0.87 -0.87 0.87 the symmetry operations in each class: E 1 3C2 -3C2 2 -2 3 -3 4 -4 4C3' 5 7 8 6 4C3 9 12 10 11 -E -1 -4C3' -5 -7 -8 -6 -4C3 -9 -12 -10 -11 Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 83647 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 36449 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 198, 96) NL pseudopotentials 0.29 Mb ( 99, 192) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1745) G-vector shells 0.00 Mb ( 430) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.16 Mb ( 198, 384) Each subspace H/S matrix 2.25 Mb ( 384, 384) Each matrix 0.56 Mb ( 192, 2, 96) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 79.99521, renormalised to 80.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 43.8 secs per-process dynamical memory: 39.3 Mb Self-consistent Calculation iteration # 1 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.41E-04, avg # of iterations = 1.4 total cpu time spent up to now is 57.7 secs total energy = -829.69347328 Ry Harris-Foulkes estimate = -829.82393498 Ry estimated scf accuracy < 0.50306607 Ry iteration # 2 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 2.0 negative rho (up, down): 2.555E-03 0.000E+00 total cpu time spent up to now is 64.0 secs total energy = -829.71732885 Ry Harris-Foulkes estimate = -829.74924545 Ry estimated scf accuracy < 1.10591512 Ry iteration # 3 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 1.0 negative rho (up, down): 5.149E-02 0.000E+00 total cpu time spent up to now is 69.0 secs total energy = -829.69244355 Ry Harris-Foulkes estimate = -829.71903053 Ry estimated scf accuracy < 0.78291971 Ry iteration # 4 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 1.0 negative rho (up, down): 2.900E-01 0.000E+00 total cpu time spent up to now is 73.9 secs total energy = -829.84488760 Ry Harris-Foulkes estimate = -829.70862520 Ry estimated scf accuracy < 3.68018630 Ry iteration # 5 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 3.0 negative rho (up, down): 9.320E-01 0.000E+00 total cpu time spent up to now is 83.2 secs total energy = -831.67990301 Ry Harris-Foulkes estimate = -830.81090033 Ry estimated scf accuracy < 602.01479775 Ry iteration # 6 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 4.5 negative rho (up, down): 4.331E+01 0.000E+00 total cpu time spent up to now is 97.6 secs total energy = -640.57731481 Ry Harris-Foulkes estimate = -833.88452269 Ry estimated scf accuracy < 18981.19280820 Ry iteration # 7 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 5.9 negative rho (up, down): 2.753E+02 0.000E+00 total cpu time spent up to now is 112.0 secs total energy = -325.05161620 Ry Harris-Foulkes estimate = -1532.34406674 Ry estimated scf accuracy < 605739.46171317 Ry iteration # 8 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 5.4 negative rho (up, down): 4.592E+01 0.000E+00 total cpu time spent up to now is 127.0 secs total energy = 80.72399077 Ry Harris-Foulkes estimate = -855.19998049 Ry estimated scf accuracy < 397674.46965481 Ry iteration # 9 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 6.0 negative rho (up, down): 2.733E+02 0.000E+00 total cpu time spent up to now is 141.1 secs total energy = -344.55285313 Ry Harris-Foulkes estimate = -1534.84956163 Ry estimated scf accuracy < 605805.77999786 Ry iteration # 10 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 5.6 negative rho (up, down): 2.156E+01 0.000E+00 total cpu time spent up to now is 156.4 secs total energy = -169.03508816 Ry Harris-Foulkes estimate = -840.54309401 Ry estimated scf accuracy < 321352.66809749 Ry iteration # 11 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 6.3 negative rho (up, down): 2.899E+02 0.000E+00 total cpu time spent up to now is 170.8 secs total energy = -272.36149106 Ry Harris-Foulkes estimate = -1325.56251297 Ry estimated scf accuracy < 595772.22268949 Ry iteration # 12 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 5.2 negative rho (up, down): 6.733E+01 0.000E+00 total cpu time spent up to now is 185.5 secs total energy = 17.40260949 Ry Harris-Foulkes estimate = -906.36292400 Ry estimated scf accuracy < 493650.09577517 Ry iteration # 13 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 6.0 negative rho (up, down): 2.549E+02 0.000E+00 total cpu time spent up to now is 199.6 secs total energy = -1071.66175400 Ry Harris-Foulkes estimate = -1336.44572915 Ry estimated scf accuracy < 596750.45438219 Ry iteration # 14 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 5.1 negative rho (up, down): 5.173E+02 0.000E+00 total cpu time spent up to now is 214.7 secs total energy = 251.18771615 Ry Harris-Foulkes estimate = -1074.55921474 Ry estimated scf accuracy < 568821.25267083 Ry iteration # 15 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 5.0 negative rho (up, down): 6.958E+00 0.000E+00 total cpu time spent up to now is 227.8 secs total energy = -824.63230506 Ry Harris-Foulkes estimate = -1495.72640241 Ry estimated scf accuracy < 603603.05385953 Ry iteration # 16 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 9.5 negative rho (up, down): 1.865E+02 0.000E+00 total cpu time spent up to now is 244.7 secs total energy = 433.03968282 Ry Harris-Foulkes estimate = -858.35461107 Ry estimated scf accuracy < 266344.88492102 Ry iteration # 17 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 6.2 negative rho (up, down): 1.757E+02 0.000E+00 total cpu time spent up to now is 259.6 secs total energy = -732.76694377 Ry Harris-Foulkes estimate = -2285.99448031 Ry estimated scf accuracy < 617757.70681607 Ry iteration # 18 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 11.0 negative rho (up, down): 1.555E+02 0.000E+00 total cpu time spent up to now is 278.1 secs total energy = -818.45459249 Ry Harris-Foulkes estimate = -820.52163585 Ry estimated scf accuracy < 8482.27084040 Ry iteration # 19 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 4.1 negative rho (up, down): 1.139E+02 0.000E+00 total cpu time spent up to now is 291.7 secs total energy = -838.86776432 Ry Harris-Foulkes estimate = -820.43919283 Ry estimated scf accuracy < 978.51723974 Ry iteration # 20 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 4.0 negative rho (up, down): 4.177E+02 0.000E+00 total cpu time spent up to now is 304.0 secs total energy = -275.79085242 Ry Harris-Foulkes estimate = -1090.95237573 Ry estimated scf accuracy < 568598.48929577 Ry iteration # 21 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 5.3 negative rho (up, down): 1.275E+00 0.000E+00 total cpu time spent up to now is 317.8 secs total energy = -557.24029965 Ry Harris-Foulkes estimate = -923.85316921 Ry estimated scf accuracy < 508225.61053378 Ry iteration # 22 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 9.1 negative rho (up, down): 2.664E-02 0.000E+00 total cpu time spent up to now is 335.1 secs total energy = -827.67893312 Ry Harris-Foulkes estimate = -830.38283794 Ry estimated scf accuracy < 259.54832091 Ry iteration # 23 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 4.1 negative rho (up, down): 2.092E-02 0.000E+00 total cpu time spent up to now is 348.8 secs total energy = -829.76021464 Ry Harris-Foulkes estimate = -828.88216053 Ry estimated scf accuracy < 10.07780607 Ry iteration # 24 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 2.0 negative rho (up, down): 3.365E-02 0.000E+00 total cpu time spent up to now is 354.3 secs total energy = -829.71645159 Ry Harris-Foulkes estimate = -829.79023156 Ry estimated scf accuracy < 2.98653243 Ry iteration # 25 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 2.0 negative rho (up, down): 5.440E-03 0.000E+00 total cpu time spent up to now is 360.0 secs total energy = -829.82981105 Ry Harris-Foulkes estimate = -829.73897716 Ry estimated scf accuracy < 0.28327144 Ry iteration # 26 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-04, avg # of iterations = 1.0 negative rho (up, down): 1.938E-01 0.000E+00 total cpu time spent up to now is 364.9 secs total energy = -829.57018396 Ry Harris-Foulkes estimate = -829.84832629 Ry estimated scf accuracy < 1.29896738 Ry iteration # 27 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-04, avg # of iterations = 3.1 negative rho (up, down): 1.113E-01 0.000E+00 total cpu time spent up to now is 374.7 secs total energy = -828.66547136 Ry Harris-Foulkes estimate = -829.91000561 Ry estimated scf accuracy < 25.65385878 Ry iteration # 28 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-04, avg # of iterations = 2.0 negative rho (up, down): 9.902E-02 0.000E+00 total cpu time spent up to now is 381.7 secs total energy = -828.91852567 Ry Harris-Foulkes estimate = -828.81789096 Ry estimated scf accuracy < 1.15568568 Ry iteration # 29 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-04, avg # of iterations = 1.0 negative rho (up, down): 7.819E-02 0.000E+00 total cpu time spent up to now is 386.6 secs total energy = -828.87132156 Ry Harris-Foulkes estimate = -828.92059649 Ry estimated scf accuracy < 2.21742346 Ry iteration # 30 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-04, avg # of iterations = 1.0 negative rho (up, down): 5.998E-02 0.000E+00 total cpu time spent up to now is 391.5 secs total energy = -828.89574957 Ry Harris-Foulkes estimate = -828.87341995 Ry estimated scf accuracy < 1.42140472 Ry iteration # 31 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-04, avg # of iterations = 1.0 negative rho (up, down): 4.079E-02 0.000E+00 total cpu time spent up to now is 396.4 secs total energy = -829.03583775 Ry Harris-Foulkes estimate = -828.90050918 Ry estimated scf accuracy < 0.59075027 Ry iteration # 32 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-04, avg # of iterations = 1.0 negative rho (up, down): 2.566E-02 0.000E+00 total cpu time spent up to now is 401.3 secs total energy = -829.18999435 Ry Harris-Foulkes estimate = -829.03704693 Ry estimated scf accuracy < 0.35906327 Ry iteration # 33 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-04, avg # of iterations = 1.0 negative rho (up, down): 1.208E-02 0.000E+00 total cpu time spent up to now is 406.2 secs total energy = -829.29243400 Ry Harris-Foulkes estimate = -829.19027743 Ry estimated scf accuracy < 0.35003850 Ry iteration # 34 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.54E-04, avg # of iterations = 1.0 negative rho (up, down): 6.310E-03 0.000E+00 total cpu time spent up to now is 411.1 secs total energy = -829.39130345 Ry Harris-Foulkes estimate = -829.29280124 Ry estimated scf accuracy < 0.23684382 Ry iteration # 35 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 1.0 negative rho (up, down): 8.154E-04 0.000E+00 total cpu time spent up to now is 416.0 secs total energy = -829.47322931 Ry Harris-Foulkes estimate = -829.39154946 Ry estimated scf accuracy < 0.13677755 Ry iteration # 36 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-04, avg # of iterations = 1.0 total cpu time spent up to now is 420.9 secs total energy = -829.57246076 Ry Harris-Foulkes estimate = -829.47383311 Ry estimated scf accuracy < 0.02024298 Ry iteration # 37 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 1.0 total cpu time spent up to now is 425.8 secs total energy = -829.63286630 Ry Harris-Foulkes estimate = -829.57268265 Ry estimated scf accuracy < 0.02421896 Ry iteration # 38 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 1.0 total cpu time spent up to now is 430.7 secs total energy = -829.66243903 Ry Harris-Foulkes estimate = -829.63301609 Ry estimated scf accuracy < 0.03938424 Ry iteration # 39 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 1.0 total cpu time spent up to now is 435.6 secs total energy = -829.67357640 Ry Harris-Foulkes estimate = -829.66258964 Ry estimated scf accuracy < 0.07398796 Ry iteration # 40 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 1.0 total cpu time spent up to now is 440.5 secs total energy = -829.67868679 Ry Harris-Foulkes estimate = -829.67360460 Ry estimated scf accuracy < 0.09111676 Ry iteration # 41 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 1.0 total cpu time spent up to now is 445.4 secs total energy = -829.67739752 Ry Harris-Foulkes estimate = -829.67871999 Ry estimated scf accuracy < 0.12046616 Ry iteration # 42 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 1.0 total cpu time spent up to now is 450.3 secs total energy = -829.67568268 Ry Harris-Foulkes estimate = -829.67740223 Ry estimated scf accuracy < 0.11768937 Ry iteration # 43 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 1.0 total cpu time spent up to now is 455.2 secs total energy = -829.67902056 Ry Harris-Foulkes estimate = -829.67570232 Ry estimated scf accuracy < 0.09930264 Ry iteration # 44 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 1.0 total cpu time spent up to now is 460.0 secs total energy = -829.67545771 Ry Harris-Foulkes estimate = -829.67903735 Ry estimated scf accuracy < 0.12122449 Ry iteration # 45 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 1.0 total cpu time spent up to now is 464.9 secs total energy = -829.68219399 Ry Harris-Foulkes estimate = -829.67551215 Ry estimated scf accuracy < 0.08192719 Ry iteration # 46 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 1.0 total cpu time spent up to now is 469.8 secs total energy = -829.66918724 Ry Harris-Foulkes estimate = -829.68224491 Ry estimated scf accuracy < 0.11952849 Ry iteration # 47 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 1.0 total cpu time spent up to now is 474.7 secs total energy = -829.68654121 Ry Harris-Foulkes estimate = -829.66996169 Ry estimated scf accuracy < 0.01172017 Ry iteration # 48 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-05, avg # of iterations = 1.0 total cpu time spent up to now is 479.6 secs total energy = -829.69535433 Ry Harris-Foulkes estimate = -829.68659412 Ry estimated scf accuracy < 0.00756321 Ry iteration # 49 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.45E-06, avg # of iterations = 1.0 total cpu time spent up to now is 484.5 secs total energy = -829.70694706 Ry Harris-Foulkes estimate = -829.69547167 Ry estimated scf accuracy < 0.00012006 Ry iteration # 50 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 3.5 total cpu time spent up to now is 493.1 secs total energy = -829.71206213 Ry Harris-Foulkes estimate = -829.70696980 Ry estimated scf accuracy < 0.00033938 Ry iteration # 51 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 2.0 total cpu time spent up to now is 500.0 secs total energy = -829.71160745 Ry Harris-Foulkes estimate = -829.71219585 Ry estimated scf accuracy < 0.02079214 Ry iteration # 52 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 504.9 secs total energy = -829.71151231 Ry Harris-Foulkes estimate = -829.71160990 Ry estimated scf accuracy < 0.01667981 Ry iteration # 53 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 509.8 secs total energy = -829.71141103 Ry Harris-Foulkes estimate = -829.71151312 Ry estimated scf accuracy < 0.01467757 Ry iteration # 54 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 2.0 total cpu time spent up to now is 515.6 secs total energy = -829.71215377 Ry Harris-Foulkes estimate = -829.71141698 Ry estimated scf accuracy < 0.00920703 Ry iteration # 55 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 520.5 secs total energy = -829.71316313 Ry Harris-Foulkes estimate = -829.71215412 Ry estimated scf accuracy < 0.01024245 Ry iteration # 56 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 2.0 total cpu time spent up to now is 527.4 secs total energy = -829.71083709 Ry Harris-Foulkes estimate = -829.71320259 Ry estimated scf accuracy < 0.02800418 Ry iteration # 57 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 2.0 total cpu time spent up to now is 534.5 secs total energy = -829.71228133 Ry Harris-Foulkes estimate = -829.71092927 Ry estimated scf accuracy < 0.00434080 Ry iteration # 58 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 539.4 secs total energy = -829.71289220 Ry Harris-Foulkes estimate = -829.71228171 Ry estimated scf accuracy < 0.00485023 Ry iteration # 59 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 2.0 total cpu time spent up to now is 545.2 secs total energy = -829.71401390 Ry Harris-Foulkes estimate = -829.71289856 Ry estimated scf accuracy < 0.00212142 Ry iteration # 60 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 2.0 total cpu time spent up to now is 550.7 secs total energy = -829.71453944 Ry Harris-Foulkes estimate = -829.71401767 Ry estimated scf accuracy < 0.00459770 Ry iteration # 61 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 2.0 total cpu time spent up to now is 556.6 secs total energy = -829.71428681 Ry Harris-Foulkes estimate = -829.71454758 Ry estimated scf accuracy < 0.00963100 Ry iteration # 62 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 561.5 secs total energy = -829.71400472 Ry Harris-Foulkes estimate = -829.71428711 Ry estimated scf accuracy < 0.00862688 Ry iteration # 63 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 2.0 total cpu time spent up to now is 567.2 secs total energy = -829.71429175 Ry Harris-Foulkes estimate = -829.71400951 Ry estimated scf accuracy < 0.00491254 Ry iteration # 64 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 572.1 secs total energy = -829.71460533 Ry Harris-Foulkes estimate = -829.71429185 Ry estimated scf accuracy < 0.00523011 Ry iteration # 65 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 2.0 total cpu time spent up to now is 577.6 secs total energy = -829.71392013 Ry Harris-Foulkes estimate = -829.71460914 Ry estimated scf accuracy < 0.00861942 Ry iteration # 66 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 2.0 total cpu time spent up to now is 584.4 secs total energy = -829.71484679 Ry Harris-Foulkes estimate = -829.71395957 Ry estimated scf accuracy < 0.00072388 Ry iteration # 67 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 589.3 secs total energy = -829.71519162 Ry Harris-Foulkes estimate = -829.71484923 Ry estimated scf accuracy < 0.00204861 Ry iteration # 68 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 594.2 secs total energy = -829.71517162 Ry Harris-Foulkes estimate = -829.71519307 Ry estimated scf accuracy < 0.00347281 Ry iteration # 69 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 599.1 secs total energy = -829.71529133 Ry Harris-Foulkes estimate = -829.71517295 Ry estimated scf accuracy < 0.00226193 Ry iteration # 70 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 604.0 secs total energy = -829.71542775 Ry Harris-Foulkes estimate = -829.71529179 Ry estimated scf accuracy < 0.00171811 Ry iteration # 71 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 608.9 secs total energy = -829.71554012 Ry Harris-Foulkes estimate = -829.71542809 Ry estimated scf accuracy < 0.00132953 Ry iteration # 72 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 613.8 secs total energy = -829.71559408 Ry Harris-Foulkes estimate = -829.71554120 Ry estimated scf accuracy < 0.00070897 Ry iteration # 73 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 2.0 total cpu time spent up to now is 619.8 secs total energy = -829.71602160 Ry Harris-Foulkes estimate = -829.71560497 Ry estimated scf accuracy < 0.00004186 Ry iteration # 74 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.23E-08, avg # of iterations = 2.0 total cpu time spent up to now is 626.2 secs total energy = -829.71607990 Ry Harris-Foulkes estimate = -829.71602813 Ry estimated scf accuracy < 0.00050744 Ry iteration # 75 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 631.1 secs total energy = -829.71607860 Ry Harris-Foulkes estimate = -829.71607998 Ry estimated scf accuracy < 0.00066491 Ry iteration # 76 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.23E-08, avg # of iterations = 1.0 total cpu time spent up to now is 636.0 secs total energy = -829.71608348 Ry Harris-Foulkes estimate = -829.71607900 Ry estimated scf accuracy < 0.00038296 Ry iteration # 77 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.23E-08, avg # of iterations = 2.0 total cpu time spent up to now is 643.9 secs total energy = -829.71618366 Ry Harris-Foulkes estimate = -829.71608566 Ry estimated scf accuracy < 0.00002209 Ry iteration # 78 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 1.0 total cpu time spent up to now is 649.3 secs total energy = -829.71621251 Ry Harris-Foulkes estimate = -829.71618390 Ry estimated scf accuracy < 0.00010818 Ry iteration # 79 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 1.0 total cpu time spent up to now is 654.2 secs total energy = -829.71624410 Ry Harris-Foulkes estimate = -829.71621262 Ry estimated scf accuracy < 0.00005933 Ry iteration # 80 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 1.0 total cpu time spent up to now is 659.1 secs total energy = -829.71626614 Ry Harris-Foulkes estimate = -829.71624411 Ry estimated scf accuracy < 0.00007827 Ry iteration # 81 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 1.0 total cpu time spent up to now is 664.0 secs total energy = -829.71626414 Ry Harris-Foulkes estimate = -829.71626634 Ry estimated scf accuracy < 0.00018924 Ry iteration # 82 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 1.0 total cpu time spent up to now is 668.9 secs total energy = -829.71626958 Ry Harris-Foulkes estimate = -829.71626417 Ry estimated scf accuracy < 0.00014426 Ry iteration # 83 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 1.0 total cpu time spent up to now is 673.8 secs total energy = -829.71626557 Ry Harris-Foulkes estimate = -829.71626959 Ry estimated scf accuracy < 0.00017127 Ry iteration # 84 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 1.0 total cpu time spent up to now is 678.6 secs total energy = -829.71627564 Ry Harris-Foulkes estimate = -829.71626571 Ry estimated scf accuracy < 0.00008767 Ry iteration # 85 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 1.0 total cpu time spent up to now is 683.5 secs total energy = -829.71627755 Ry Harris-Foulkes estimate = -829.71627566 Ry estimated scf accuracy < 0.00011632 Ry iteration # 86 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 1.0 total cpu time spent up to now is 688.4 secs total energy = -829.71628118 Ry Harris-Foulkes estimate = -829.71627756 Ry estimated scf accuracy < 0.00009787 Ry iteration # 87 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 1.0 total cpu time spent up to now is 693.3 secs total energy = -829.71628240 Ry Harris-Foulkes estimate = -829.71628119 Ry estimated scf accuracy < 0.00009299 Ry iteration # 88 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 1.0 total cpu time spent up to now is 698.2 secs total energy = -829.71627883 Ry Harris-Foulkes estimate = -829.71628244 Ry estimated scf accuracy < 0.00005823 Ry iteration # 89 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 2.0 total cpu time spent up to now is 703.9 secs total energy = -829.71630203 Ry Harris-Foulkes estimate = -829.71627980 Ry estimated scf accuracy < 0.00000572 Ry iteration # 90 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 708.8 secs total energy = -829.71630734 Ry Harris-Foulkes estimate = -829.71630218 Ry estimated scf accuracy < 0.00000366 Ry iteration # 91 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.58E-09, avg # of iterations = 1.0 total cpu time spent up to now is 713.7 secs total energy = -829.71630914 Ry Harris-Foulkes estimate = -829.71630735 Ry estimated scf accuracy < 0.00000209 Ry iteration # 92 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-09, avg # of iterations = 2.0 total cpu time spent up to now is 719.9 secs total energy = -829.71631588 Ry Harris-Foulkes estimate = -829.71630938 Ry estimated scf accuracy < 0.00001221 Ry iteration # 93 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-09, avg # of iterations = 2.0 total cpu time spent up to now is 725.8 secs total energy = -829.71631812 Ry Harris-Foulkes estimate = -829.71631600 Ry estimated scf accuracy < 0.00000019 Ry iteration # 94 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 3.0 total cpu time spent up to now is 735.0 secs total energy = -829.71631177 Ry Harris-Foulkes estimate = -829.71631939 Ry estimated scf accuracy < 0.00015231 Ry iteration # 95 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 3.0 total cpu time spent up to now is 743.2 secs total energy = -829.71631270 Ry Harris-Foulkes estimate = -829.71631229 Ry estimated scf accuracy < 0.00001807 Ry iteration # 96 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 1.0 total cpu time spent up to now is 748.1 secs total energy = -829.71631266 Ry Harris-Foulkes estimate = -829.71631270 Ry estimated scf accuracy < 0.00002063 Ry iteration # 97 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 1.0 total cpu time spent up to now is 753.0 secs total energy = -829.71631266 Ry Harris-Foulkes estimate = -829.71631266 Ry estimated scf accuracy < 0.00001985 Ry iteration # 98 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 1.0 total cpu time spent up to now is 757.9 secs total energy = -829.71631227 Ry Harris-Foulkes estimate = -829.71631266 Ry estimated scf accuracy < 0.00001832 Ry iteration # 99 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 2.0 total cpu time spent up to now is 764.0 secs total energy = -829.71631252 Ry Harris-Foulkes estimate = -829.71631229 Ry estimated scf accuracy < 0.00000822 Ry iteration #100 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 2.0 total cpu time spent up to now is 770.8 secs total energy = -829.71631552 Ry Harris-Foulkes estimate = -829.71631258 Ry estimated scf accuracy < 0.00000018 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file SiRu.save init_run : 6.19s CPU 17.01s WALL ( 1 calls) electrons : 720.21s CPU 727.09s WALL ( 1 calls) Called by init_run: wfcinit : 3.04s CPU 3.82s WALL ( 1 calls) potinit : 0.34s CPU 1.64s WALL ( 1 calls) Called by electrons: c_bands : 611.66s CPU 616.09s WALL ( 101 calls) sum_band : 76.11s CPU 76.95s WALL ( 101 calls) v_of_rho : 1.15s CPU 2.24s WALL ( 101 calls) v_h : 0.10s CPU 0.10s WALL ( 101 calls) v_xc : 1.05s CPU 1.74s WALL ( 101 calls) newd : 30.00s CPU 30.17s WALL ( 101 calls) mix_rho : 1.04s CPU 1.89s WALL ( 101 calls) Called by c_bands: init_us_2 : 0.64s CPU 0.89s WALL ( 2233 calls) cegterg : 596.86s CPU 600.91s WALL ( 1111 calls) Called by sum_band: sum_band:bec : 9.72s CPU 9.91s WALL ( 1111 calls) addusdens : 9.56s CPU 9.56s WALL ( 101 calls) Called by *egterg: h_psi : 242.12s CPU 245.94s WALL ( 3602 calls) s_psi : 37.42s CPU 37.60s WALL ( 3602 calls) g_psi : 0.49s CPU 0.51s WALL ( 2480 calls) cdiaghg : 190.51s CPU 190.57s WALL ( 3580 calls) cegterg:over : 56.39s CPU 56.43s WALL ( 2480 calls) cegterg:upda : 11.40s CPU 11.86s WALL ( 2480 calls) cegterg:last : 9.51s CPU 9.75s WALL ( 1265 calls) Called by h_psi: h_psi:vloc : 170.46s CPU 172.90s WALL ( 3602 calls) h_psi:vnl : 71.19s CPU 72.33s WALL ( 3602 calls) add_vuspsi : 27.65s CPU 28.45s WALL ( 3602 calls) General routines calbec : 60.09s CPU 60.39s WALL ( 4713 calls) fft : 2.42s CPU 3.30s WALL ( 3133 calls) ffts : 0.32s CPU 0.29s WALL ( 808 calls) fftw : 191.42s CPU 192.92s WALL ( 1315320 calls) interpolate : 0.96s CPU 0.96s WALL ( 808 calls) davcio : 0.00s CPU 0.25s WALL ( 29 calls) Parallel routines fft_scatter : 120.45s CPU 122.11s WALL ( 1319261 calls) PWSCF : 12m11.31s CPU 12m52.23s WALL This run was terminated on: 19:20:30 29Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=