Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:37 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 54 31 8 3938 1730 250 Max 55 32 9 3949 1753 260 Sum 3941 2295 637 283943 125439 18467 bravais-lattice index = 14 lattice parameter (alat) = 10.6310 a.u. unit-cell volume = 2882.5051 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 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)= 10.630952 celldm(2)= 1.432470 celldm(3)= 1.899289 celldm(4)= 0.340534 celldm(5)= 0.210866 celldm(6)= 0.330907 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.474015 1.351770 0.000000 ) a(3) = ( 0.400496 0.544945 1.774806 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.350662 -0.117987 ) b(2) = ( 0.000000 0.739771 -0.227143 ) b(3) = ( 0.000000 0.000000 0.563442 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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. # 3 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 S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 1.00) 2 Sym. Ops., with inversion, 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 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 38 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1878139), wk = 0.0277778 k( 3) = ( 0.0000000 0.1849428 -0.0567857), wk = 0.0277778 k( 4) = ( 0.0000000 0.1849428 0.1310282), wk = 0.0277778 k( 5) = ( 0.0000000 0.1849428 -0.2445997), wk = 0.0277778 k( 6) = ( 0.0000000 -0.3698855 0.1135715), wk = 0.0138889 k( 7) = ( 0.0000000 -0.3698855 0.3013854), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0584437 -0.0196645), wk = 0.0277778 k( 9) = ( 0.1666667 -0.0584437 0.1681494), wk = 0.0277778 k( 10) = ( 0.1666667 -0.0584437 -0.2074785), wk = 0.0277778 k( 11) = ( 0.1666667 0.1264991 -0.0764503), wk = 0.0277778 k( 12) = ( 0.1666667 0.1264991 0.1113636), wk = 0.0277778 k( 13) = ( 0.1666667 0.1264991 -0.2642642), wk = 0.0277778 k( 14) = ( 0.1666667 -0.4283292 0.0939070), wk = 0.0277778 k( 15) = ( 0.1666667 -0.4283292 0.2817209), wk = 0.0277778 k( 16) = ( 0.1666667 -0.4283292 -0.0939070), wk = 0.0277778 k( 17) = ( 0.1666667 -0.2433865 0.0371212), wk = 0.0277778 k( 18) = ( 0.1666667 -0.2433865 0.2249351), wk = 0.0277778 k( 19) = ( 0.1666667 -0.2433865 -0.1506927), wk = 0.0277778 k( 20) = ( 0.3333333 -0.1168874 -0.0393291), wk = 0.0277778 k( 21) = ( 0.3333333 -0.1168874 0.1484849), wk = 0.0277778 k( 22) = ( 0.3333333 -0.1168874 -0.2271430), wk = 0.0277778 k( 23) = ( 0.3333333 0.0680553 -0.0961148), wk = 0.0277778 k( 24) = ( 0.3333333 0.0680553 0.0916991), wk = 0.0277778 k( 25) = ( 0.3333333 0.0680553 -0.2839287), wk = 0.0277778 k( 26) = ( 0.3333333 -0.4867730 0.0742424), wk = 0.0277778 k( 27) = ( 0.3333333 -0.4867730 0.2620564), wk = 0.0277778 k( 28) = ( 0.3333333 -0.4867730 -0.1135715), wk = 0.0277778 k( 29) = ( 0.3333333 -0.3018302 0.0174567), wk = 0.0277778 k( 30) = ( 0.3333333 -0.3018302 0.2052706), wk = 0.0277778 k( 31) = ( 0.3333333 -0.3018302 -0.1703572), wk = 0.0277778 k( 32) = ( -0.5000000 0.1753311 0.0589936), wk = 0.0138889 k( 33) = ( -0.5000000 0.1753311 0.2468075), wk = 0.0277778 k( 34) = ( -0.5000000 0.3602739 0.0022079), wk = 0.0277778 k( 35) = ( -0.5000000 0.3602739 0.1900218), wk = 0.0277778 k( 36) = ( -0.5000000 0.3602739 -0.1856061), wk = 0.0277778 k( 37) = ( -0.5000000 -0.1945544 0.1725651), wk = 0.0138889 k( 38) = ( -0.5000000 -0.1945544 0.3603790), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0277778 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0277778 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 9) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0277778 k( 10) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0277778 k( 11) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 0.2500000 0.3333333), wk = 0.0277778 k( 13) = ( 0.1666667 0.2500000 -0.3333333), wk = 0.0277778 k( 14) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 15) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0277778 k( 16) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0277778 k( 17) = ( 0.1666667 -0.2500000 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 -0.2500000 0.3333333), wk = 0.0277778 k( 19) = ( 0.1666667 -0.2500000 -0.3333333), wk = 0.0277778 k( 20) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 21) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0277778 k( 22) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0277778 k( 23) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0277778 k( 24) = ( 0.3333333 0.2500000 0.3333333), wk = 0.0277778 k( 25) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0277778 k( 27) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0277778 k( 28) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0277778 k( 29) = ( 0.3333333 -0.2500000 -0.0000000), wk = 0.0277778 k( 30) = ( 0.3333333 -0.2500000 0.3333333), wk = 0.0277778 k( 31) = ( 0.3333333 -0.2500000 -0.3333333), wk = 0.0277778 k( 32) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 33) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0277778 k( 34) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0277778 k( 35) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0277778 k( 36) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0277778 k( 37) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 38) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 Dense grid: 283943 G-vectors FFT dimensions: ( 64, 90, 120) Smooth grid: 125439 G-vectors FFT dimensions: ( 48, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.94 Mb ( 458, 134) NL pseudopotentials 2.10 Mb ( 229, 600) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.03 Mb ( 3944) G-vector shells 0.03 Mb ( 3944) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.75 Mb ( 458, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 2.45 Mb ( 600, 2, 134) Arrays for rho mixing 1.41 Mb ( 11520, 8) Initial potential from superposition of free atoms starting charge 111.99506, renormalised to 112.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 19.5 secs per-process dynamical memory: 89.2 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 59.6 secs total energy = -454.68656381 Ry Harris-Foulkes estimate = -457.24941731 Ry estimated scf accuracy < 3.35851512 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-03, avg # of iterations = 4.0 total cpu time spent up to now is 119.8 secs total energy = -449.23457350 Ry Harris-Foulkes estimate = -459.97511255 Ry estimated scf accuracy < 46.15577790 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-03, avg # of iterations = 4.9 total cpu time spent up to now is 186.6 secs total energy = -455.69911042 Ry Harris-Foulkes estimate = -457.48011597 Ry estimated scf accuracy < 7.63665310 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-03, avg # of iterations = 2.3 negative rho (up, down): 7.762E-06 0.000E+00 total cpu time spent up to now is 222.6 secs total energy = -456.51718279 Ry Harris-Foulkes estimate = -456.61979540 Ry estimated scf accuracy < 0.50979891 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-04, avg # of iterations = 6.1 negative rho (up, down): 1.518E-03 0.000E+00 total cpu time spent up to now is 269.7 secs total energy = -456.52273805 Ry Harris-Foulkes estimate = -456.57347312 Ry estimated scf accuracy < 0.29172350 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-04, avg # of iterations = 2.3 negative rho (up, down): 1.056E-02 0.000E+00 total cpu time spent up to now is 303.5 secs total energy = -456.51383213 Ry Harris-Foulkes estimate = -456.53750907 Ry estimated scf accuracy < 0.12111744 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 6.6 negative rho (up, down): 3.011E-02 0.000E+00 total cpu time spent up to now is 354.7 secs total energy = -456.52759817 Ry Harris-Foulkes estimate = -456.52960887 Ry estimated scf accuracy < 0.02323333 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 4.7 negative rho (up, down): 5.167E-02 0.000E+00 total cpu time spent up to now is 404.5 secs total energy = -456.53615253 Ry Harris-Foulkes estimate = -456.53287108 Ry estimated scf accuracy < 0.00694349 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-06, avg # of iterations = 5.2 negative rho (up, down): 2.564E-02 0.000E+00 total cpu time spent up to now is 456.6 secs total energy = -456.52682564 Ry Harris-Foulkes estimate = -456.53820519 Ry estimated scf accuracy < 0.00583962 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-06, avg # of iterations = 2.5 negative rho (up, down): 1.585E-02 0.000E+00 total cpu time spent up to now is 501.4 secs total energy = -456.52469119 Ry Harris-Foulkes estimate = -456.53034054 Ry estimated scf accuracy < 0.00311679 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-06, avg # of iterations = 5.9 negative rho (up, down): 1.723E-02 0.000E+00 total cpu time spent up to now is 562.2 secs total energy = -456.52461970 Ry Harris-Foulkes estimate = -456.52719606 Ry estimated scf accuracy < 0.00148637 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-06, avg # of iterations = 2.7 negative rho (up, down): 2.413E-02 0.000E+00 total cpu time spent up to now is 609.0 secs total energy = -456.52627549 Ry Harris-Foulkes estimate = -456.52605350 Ry estimated scf accuracy < 0.00077369 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-07, avg # of iterations = 2.1 negative rho (up, down): 5.864E-03 0.000E+00 total cpu time spent up to now is 651.7 secs total energy = -456.52108186 Ry Harris-Foulkes estimate = -456.52674212 Ry estimated scf accuracy < 0.00086432 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-07, avg # of iterations = 3.0 negative rho (up, down): 1.956E-03 0.000E+00 total cpu time spent up to now is 704.5 secs total energy = -456.52195086 Ry Harris-Foulkes estimate = -456.52390922 Ry estimated scf accuracy < 0.00048456 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-07, avg # of iterations = 3.0 negative rho (up, down): 6.838E-04 0.000E+00 total cpu time spent up to now is 752.7 secs total energy = -456.52099687 Ry Harris-Foulkes estimate = -456.52268226 Ry estimated scf accuracy < 0.00033142 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 3.0 negative rho (up, down): 5.672E-04 0.000E+00 total cpu time spent up to now is 801.0 secs total energy = -456.52112524 Ry Harris-Foulkes estimate = -456.52169246 Ry estimated scf accuracy < 0.00019618 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 2.0 negative rho (up, down): 1.576E-03 0.000E+00 total cpu time spent up to now is 845.3 secs total energy = -456.52044468 Ry Harris-Foulkes estimate = -456.52129346 Ry estimated scf accuracy < 0.00016186 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 3.0 negative rho (up, down): 3.993E-03 0.000E+00 total cpu time spent up to now is 896.2 secs total energy = -456.52021974 Ry Harris-Foulkes estimate = -456.52091487 Ry estimated scf accuracy < 0.00020381 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 3.0 negative rho (up, down): 5.445E-03 0.000E+00 total cpu time spent up to now is 946.5 secs total energy = -456.52070342 Ry Harris-Foulkes estimate = -456.52073790 Ry estimated scf accuracy < 0.00015388 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 2.0 negative rho (up, down): 5.156E-03 0.000E+00 total cpu time spent up to now is 990.0 secs total energy = -456.52087243 Ry Harris-Foulkes estimate = -456.52078308 Ry estimated scf accuracy < 0.00015695 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 2.0 negative rho (up, down): 4.959E-03 0.000E+00 total cpu time spent up to now is 1030.6 secs total energy = -456.52102908 Ry Harris-Foulkes estimate = -456.52090166 Ry estimated scf accuracy < 0.00018288 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 2.0 negative rho (up, down): 6.093E-03 0.000E+00 total cpu time spent up to now is 1073.2 secs total energy = -456.52112463 Ry Harris-Foulkes estimate = -456.52109054 Ry estimated scf accuracy < 0.00016800 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 2.0 negative rho (up, down): 5.225E-03 0.000E+00 total cpu time spent up to now is 1112.1 secs total energy = -456.52013934 Ry Harris-Foulkes estimate = -456.52115533 Ry estimated scf accuracy < 0.00018160 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 3.0 negative rho (up, down): 5.565E-03 0.000E+00 total cpu time spent up to now is 1162.1 secs total energy = -456.51919196 Ry Harris-Foulkes estimate = -456.52062828 Ry estimated scf accuracy < 0.00014689 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 3.0 negative rho (up, down): 6.751E-03 0.000E+00 total cpu time spent up to now is 1215.8 secs total energy = -456.52047824 Ry Harris-Foulkes estimate = -456.52033750 Ry estimated scf accuracy < 0.00008267 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-08, avg # of iterations = 2.7 negative rho (up, down): 9.064E-03 0.000E+00 total cpu time spent up to now is 1261.7 secs total energy = -456.52048459 Ry Harris-Foulkes estimate = -456.52054744 Ry estimated scf accuracy < 0.00008298 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-08, avg # of iterations = 3.0 negative rho (up, down): 7.981E-03 0.000E+00 total cpu time spent up to now is 1306.8 secs total energy = -456.52040884 Ry Harris-Foulkes estimate = -456.52057882 Ry estimated scf accuracy < 0.00009775 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-08, avg # of iterations = 2.0 negative rho (up, down): 9.166E-03 0.000E+00 total cpu time spent up to now is 1349.3 secs total energy = -456.52030020 Ry Harris-Foulkes estimate = -456.52043839 Ry estimated scf accuracy < 0.00008934 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-08, avg # of iterations = 3.0 negative rho (up, down): 1.136E-02 0.000E+00 total cpu time spent up to now is 1396.7 secs total energy = -456.52050684 Ry Harris-Foulkes estimate = -456.52038046 Ry estimated scf accuracy < 0.00010009 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-08, avg # of iterations = 2.9 negative rho (up, down): 1.157E-02 0.000E+00 total cpu time spent up to now is 1443.2 secs total energy = -456.52064954 Ry Harris-Foulkes estimate = -456.52059402 Ry estimated scf accuracy < 0.00010496 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-08, avg # of iterations = 2.0 negative rho (up, down): 1.135E-02 0.000E+00 total cpu time spent up to now is 1479.6 secs total energy = -456.52069850 Ry Harris-Foulkes estimate = -456.52065750 Ry estimated scf accuracy < 0.00010618 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-08, avg # of iterations = 2.4 negative rho (up, down): 1.010E-02 0.000E+00 total cpu time spent up to now is 1523.5 secs total energy = -456.52071661 Ry Harris-Foulkes estimate = -456.52074178 Ry estimated scf accuracy < 0.00010486 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-08, avg # of iterations = 2.2 negative rho (up, down): 9.679E-03 0.000E+00 total cpu time spent up to now is 1566.7 secs total energy = -456.52066978 Ry Harris-Foulkes estimate = -456.52078342 Ry estimated scf accuracy < 0.00010223 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-08, avg # of iterations = 2.0 negative rho (up, down): 9.155E-03 0.000E+00 total cpu time spent up to now is 1606.0 secs total energy = -456.51999725 Ry Harris-Foulkes estimate = -456.52068602 Ry estimated scf accuracy < 0.00009786 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-08, avg # of iterations = 3.0 negative rho (up, down): 7.166E-03 0.000E+00 total cpu time spent up to now is 1655.5 secs total energy = -456.51911641 Ry Harris-Foulkes estimate = -456.52033109 Ry estimated scf accuracy < 0.00009780 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.38E-08, avg # of iterations = 3.0 negative rho (up, down): 4.742E-03 0.000E+00 total cpu time spent up to now is 1705.2 secs total energy = -456.51917673 Ry Harris-Foulkes estimate = -456.51970105 Ry estimated scf accuracy < 0.00006422 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-08, avg # of iterations = 3.0 negative rho (up, down): 5.494E-03 0.000E+00 total cpu time spent up to now is 1758.0 secs total energy = -456.51960580 Ry Harris-Foulkes estimate = -456.51959575 Ry estimated scf accuracy < 0.00004957 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-08, avg # of iterations = 2.0 negative rho (up, down): 7.485E-03 0.000E+00 total cpu time spent up to now is 1797.7 secs total energy = -456.51963856 Ry Harris-Foulkes estimate = -456.51962110 Ry estimated scf accuracy < 0.00004527 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-08, avg # of iterations = 2.9 negative rho (up, down): 8.209E-03 0.000E+00 total cpu time spent up to now is 1844.8 secs total energy = -456.51977682 Ry Harris-Foulkes estimate = -456.51970937 Ry estimated scf accuracy < 0.00004459 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-08, avg # of iterations = 2.0 negative rho (up, down): 1.566E-02 0.000E+00 total cpu time spent up to now is 1884.5 secs total energy = -456.51985731 Ry Harris-Foulkes estimate = -456.51978731 Ry estimated scf accuracy < 0.00004299 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-08, avg # of iterations = 3.1 negative rho (up, down): 1.512E-02 0.000E+00 total cpu time spent up to now is 1938.7 secs total energy = -456.52021379 Ry Harris-Foulkes estimate = -456.52024227 Ry estimated scf accuracy < 0.00004541 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-08, avg # of iterations = 2.0 negative rho (up, down): 1.550E-02 0.000E+00 total cpu time spent up to now is 1978.6 secs total energy = -456.52023268 Ry Harris-Foulkes estimate = -456.52022454 Ry estimated scf accuracy < 0.00004969 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-08, avg # of iterations = 2.0 negative rho (up, down): 1.522E-02 0.000E+00 total cpu time spent up to now is 2012.3 secs total energy = -456.52018701 Ry Harris-Foulkes estimate = -456.52023412 Ry estimated scf accuracy < 0.00004772 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-08, avg # of iterations = 2.0 negative rho (up, down): 1.451E-02 0.000E+00 total cpu time spent up to now is 2050.4 secs total energy = -456.52013120 Ry Harris-Foulkes estimate = -456.52019257 Ry estimated scf accuracy < 0.00004846 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-08, avg # of iterations = 2.0 negative rho (up, down): 1.445E-02 0.000E+00 total cpu time spent up to now is 2088.8 secs total energy = -456.52017360 Ry Harris-Foulkes estimate = -456.52013822 Ry estimated scf accuracy < 0.00004718 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-08, avg # of iterations = 2.0 negative rho (up, down): 1.447E-02 0.000E+00 total cpu time spent up to now is 2129.2 secs total energy = -456.52016561 Ry Harris-Foulkes estimate = -456.52018352 Ry estimated scf accuracy < 0.00004634 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-08, avg # of iterations = 2.0 negative rho (up, down): 1.061E-02 0.000E+00 total cpu time spent up to now is 2163.1 secs total energy = -456.51989740 Ry Harris-Foulkes estimate = -456.52016747 Ry estimated scf accuracy < 0.00004665 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-08, avg # of iterations = 3.0 negative rho (up, down): 1.093E-02 0.000E+00 total cpu time spent up to now is 2211.0 secs total energy = -456.52002493 Ry Harris-Foulkes estimate = -456.52000003 Ry estimated scf accuracy < 0.00004312 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-08, avg # of iterations = 2.0 negative rho (up, down): 1.213E-02 0.000E+00 total cpu time spent up to now is 2247.6 secs total energy = -456.52008187 Ry Harris-Foulkes estimate = -456.52002864 Ry estimated scf accuracy < 0.00004337 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-08, avg # of iterations = 2.0 negative rho (up, down): 1.544E-02 0.000E+00 total cpu time spent up to now is 2288.3 secs total energy = -456.51901521 Ry Harris-Foulkes estimate = -456.52009658 Ry estimated scf accuracy < 0.00004498 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-08, avg # of iterations = 3.4 negative rho (up, down): 3.551E-02 0.000E+00 total cpu time spent up to now is 2347.0 secs total energy = -456.51911560 Ry Harris-Foulkes estimate = -456.52000878 Ry estimated scf accuracy < 0.00004285 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-08, avg # of iterations = 3.9 negative rho (up, down): 4.791E-02 0.000E+00 total cpu time spent up to now is 2407.5 secs total energy = -456.52010643 Ry Harris-Foulkes estimate = -456.52014904 Ry estimated scf accuracy < 0.00003745 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-08, avg # of iterations = 4.0 negative rho (up, down): 3.523E-02 0.000E+00 total cpu time spent up to now is 2466.9 secs total energy = -456.51958011 Ry Harris-Foulkes estimate = -456.52070812 Ry estimated scf accuracy < 0.00006530 Ry iteration # 54 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-08, avg # of iterations = 3.9 negative rho (up, down): 3.048E-02 0.000E+00 total cpu time spent up to now is 2527.6 secs total energy = -456.51972769 Ry Harris-Foulkes estimate = -456.52018153 Ry estimated scf accuracy < 0.00004039 Ry iteration # 55 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-08, avg # of iterations = 3.0 negative rho (up, down): 2.762E-02 0.000E+00 total cpu time spent up to now is 2579.6 secs total energy = -456.51947396 Ry Harris-Foulkes estimate = -456.51992420 Ry estimated scf accuracy < 0.00003605 Ry iteration # 56 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-08, avg # of iterations = 3.1 negative rho (up, down): 2.447E-02 0.000E+00 total cpu time spent up to now is 2633.8 secs total energy = -456.51948130 Ry Harris-Foulkes estimate = -456.51968748 Ry estimated scf accuracy < 0.00002346 Ry iteration # 57 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.0 negative rho (up, down): 2.415E-02 0.000E+00 total cpu time spent up to now is 2685.4 secs total energy = -456.51954704 Ry Harris-Foulkes estimate = -456.51955491 Ry estimated scf accuracy < 0.00002501 Ry iteration # 58 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 2.0 negative rho (up, down): 2.012E-02 0.000E+00 total cpu time spent up to now is 2719.7 secs total energy = -456.51920261 Ry Harris-Foulkes estimate = -456.51954835 Ry estimated scf accuracy < 0.00002523 Ry iteration # 59 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.0 negative rho (up, down): 1.735E-02 0.000E+00 total cpu time spent up to now is 2774.5 secs total energy = -456.51928626 Ry Harris-Foulkes estimate = -456.51933528 Ry estimated scf accuracy < 0.00002790 Ry iteration # 60 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.0 negative rho (up, down): 1.759E-02 0.000E+00 total cpu time spent up to now is 2822.2 secs total energy = -456.51928251 Ry Harris-Foulkes estimate = -456.51933420 Ry estimated scf accuracy < 0.00002770 Ry iteration # 61 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 2.0 negative rho (up, down): 1.779E-02 0.000E+00 total cpu time spent up to now is 2866.0 secs total energy = -456.51878199 Ry Harris-Foulkes estimate = -456.51929201 Ry estimated scf accuracy < 0.00002845 Ry iteration # 62 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.0 negative rho (up, down): 2.561E-02 0.000E+00 total cpu time spent up to now is 2922.8 secs total energy = -456.51879160 Ry Harris-Foulkes estimate = -456.51899785 Ry estimated scf accuracy < 0.00005176 Ry iteration # 63 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.9 negative rho (up, down): 4.067E-02 0.000E+00 total cpu time spent up to now is 2986.2 secs total energy = -456.51906112 Ry Harris-Foulkes estimate = -456.51955089 Ry estimated scf accuracy < 0.00003757 Ry iteration # 64 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 4.1 negative rho (up, down): 6.966E-02 0.000E+00 total cpu time spent up to now is 3053.1 secs total energy = -456.51925530 Ry Harris-Foulkes estimate = -456.52007888 Ry estimated scf accuracy < 0.00003987 Ry iteration # 65 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 4.4 negative rho (up, down): 4.285E-02 0.000E+00 total cpu time spent up to now is 3121.3 secs total energy = -456.51820675 Ry Harris-Foulkes estimate = -456.52120466 Ry estimated scf accuracy < 0.00014750 Ry iteration # 66 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 4.3 negative rho (up, down): 4.107E-02 0.000E+00 total cpu time spent up to now is 3189.0 secs total energy = -456.52003959 Ry Harris-Foulkes estimate = -456.52011421 Ry estimated scf accuracy < 0.00003610 Ry iteration # 67 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.0 negative rho (up, down): 3.704E-02 0.000E+00 total cpu time spent up to now is 3241.0 secs total energy = -456.51999486 Ry Harris-Foulkes estimate = -456.52008395 Ry estimated scf accuracy < 0.00002952 Ry iteration # 68 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.0 negative rho (up, down): 3.266E-02 0.000E+00 total cpu time spent up to now is 3291.9 secs total energy = -456.51972628 Ry Harris-Foulkes estimate = -456.52003307 Ry estimated scf accuracy < 0.00002811 Ry iteration # 69 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.0 negative rho (up, down): 3.195E-02 0.000E+00 total cpu time spent up to now is 3347.1 secs total energy = -456.51987168 Ry Harris-Foulkes estimate = -456.51985557 Ry estimated scf accuracy < 0.00002670 Ry iteration # 70 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 2.0 negative rho (up, down): 3.727E-02 0.000E+00 total cpu time spent up to now is 3387.5 secs total energy = -456.51994909 Ry Harris-Foulkes estimate = -456.51987641 Ry estimated scf accuracy < 0.00002580 Ry iteration # 71 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.0 negative rho (up, down): 3.073E-02 0.000E+00 total cpu time spent up to now is 3444.6 secs total energy = -456.51978585 Ry Harris-Foulkes estimate = -456.52008671 Ry estimated scf accuracy < 0.00002902 Ry iteration # 72 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.0 negative rho (up, down): 3.469E-02 0.000E+00 total cpu time spent up to now is 3499.2 secs total energy = -456.51998741 Ry Harris-Foulkes estimate = -456.51990910 Ry estimated scf accuracy < 0.00002665 Ry iteration # 73 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.0 negative rho (up, down): 3.717E-02 0.000E+00 total cpu time spent up to now is 3550.2 secs total energy = -456.52011693 Ry Harris-Foulkes estimate = -456.52005419 Ry estimated scf accuracy < 0.00002819 Ry iteration # 74 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 2.8 negative rho (up, down): 1.556E-02 0.000E+00 total cpu time spent up to now is 3597.3 secs total energy = -456.51439188 Ry Harris-Foulkes estimate = -456.52014274 Ry estimated scf accuracy < 0.00003173 Ry iteration # 75 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 4.5 negative rho (up, down): 5.246E-02 0.000E+00 total cpu time spent up to now is 3668.9 secs total energy = -456.51306063 Ry Harris-Foulkes estimate = -456.51869345 Ry estimated scf accuracy < 0.00005278 Ry iteration # 76 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 5.0 negative rho (up, down): 3.716E-02 0.000E+00 total cpu time spent up to now is 3742.1 secs total energy = -456.51904641 Ry Harris-Foulkes estimate = -456.52055398 Ry estimated scf accuracy < 0.00007217 Ry iteration # 77 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 4.1 negative rho (up, down): 6.366E-02 0.000E+00 total cpu time spent up to now is 3809.1 secs total energy = -456.51940969 Ry Harris-Foulkes estimate = -456.52005387 Ry estimated scf accuracy < 0.00003513 Ry iteration # 78 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 4.5 negative rho (up, down): 6.305E-02 0.000E+00 total cpu time spent up to now is 3875.5 secs total energy = -456.52098925 Ry Harris-Foulkes estimate = -456.52095036 Ry estimated scf accuracy < 0.00010434 Ry iteration # 79 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.0 negative rho (up, down): 5.468E-02 0.000E+00 total cpu time spent up to now is 3925.8 secs total energy = -456.52063929 Ry Harris-Foulkes estimate = -456.52101464 Ry estimated scf accuracy < 0.00011407 Ry iteration # 80 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.0 negative rho (up, down): 4.850E-02 0.000E+00 total cpu time spent up to now is 3980.8 secs total energy = -456.52044383 Ry Harris-Foulkes estimate = -456.52075022 Ry estimated scf accuracy < 0.00007547 Ry iteration # 81 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.2 negative rho (up, down): 4.297E-02 0.000E+00 total cpu time spent up to now is 4039.3 secs total energy = -456.52032758 Ry Harris-Foulkes estimate = -456.52058516 Ry estimated scf accuracy < 0.00005724 Ry iteration # 82 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.0 negative rho (up, down): 4.463E-02 0.000E+00 total cpu time spent up to now is 4095.7 secs total energy = -456.52054007 Ry Harris-Foulkes estimate = -456.52047164 Ry estimated scf accuracy < 0.00005032 Ry iteration # 83 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 2.0 negative rho (up, down): 3.210E-02 0.000E+00 total cpu time spent up to now is 4140.5 secs total energy = -456.51976079 Ry Harris-Foulkes estimate = -456.52055148 Ry estimated scf accuracy < 0.00005599 Ry iteration # 84 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 4.0 negative rho (up, down): 1.872E-02 0.000E+00 total cpu time spent up to now is 4203.5 secs total energy = -456.51855502 Ry Harris-Foulkes estimate = -456.52017604 Ry estimated scf accuracy < 0.00004216 Ry iteration # 85 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 4.0 negative rho (up, down): 1.420E-02 0.000E+00 total cpu time spent up to now is 4271.1 secs total energy = -456.51920034 Ry Harris-Foulkes estimate = -456.51961065 Ry estimated scf accuracy < 0.00003676 Ry iteration # 86 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.3 negative rho (up, down): 1.022E-02 0.000E+00 total cpu time spent up to now is 4330.7 secs total energy = -456.51825697 Ry Harris-Foulkes estimate = -456.51939772 Ry estimated scf accuracy < 0.00004877 Ry iteration # 87 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.9 negative rho (up, down): 9.684E-03 0.000E+00 total cpu time spent up to now is 4395.0 secs total energy = -456.51909499 Ry Harris-Foulkes estimate = -456.51889998 Ry estimated scf accuracy < 0.00007345 Ry iteration # 88 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.0 negative rho (up, down): 1.130E-02 0.000E+00 total cpu time spent up to now is 4451.4 secs total energy = -456.51934691 Ry Harris-Foulkes estimate = -456.51925058 Ry estimated scf accuracy < 0.00005826 Ry iteration # 89 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.0 negative rho (up, down): 2.441E-02 0.000E+00 total cpu time spent up to now is 4506.8 secs total energy = -456.51839366 Ry Harris-Foulkes estimate = -456.51950776 Ry estimated scf accuracy < 0.00005350 Ry iteration # 90 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 4.1 negative rho (up, down): 2.285E-02 0.000E+00 total cpu time spent up to now is 4574.2 secs total energy = -456.52016101 Ry Harris-Foulkes estimate = -456.52016736 Ry estimated scf accuracy < 0.00003335 Ry iteration # 91 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 2.0 negative rho (up, down): 4.494E-02 0.000E+00 total cpu time spent up to now is 4618.7 secs total energy = -456.51960145 Ry Harris-Foulkes estimate = -456.52016908 Ry estimated scf accuracy < 0.00003266 Ry iteration # 92 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 4.2 negative rho (up, down): 4.875E-02 0.000E+00 total cpu time spent up to now is 4687.9 secs total energy = -456.52090224 Ry Harris-Foulkes estimate = -456.52078389 Ry estimated scf accuracy < 0.00006898 Ry iteration # 93 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.0 negative rho (up, down): 3.589E-02 0.000E+00 total cpu time spent up to now is 4746.3 secs total energy = -456.52011028 Ry Harris-Foulkes estimate = -456.52099099 Ry estimated scf accuracy < 0.00009069 Ry iteration # 94 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 4.0 negative rho (up, down): 2.381E-02 0.000E+00 total cpu time spent up to now is 4811.1 secs total energy = -456.51946562 Ry Harris-Foulkes estimate = -456.52052022 Ry estimated scf accuracy < 0.00005346 Ry iteration # 95 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 4.0 negative rho (up, down): 1.965E-02 0.000E+00 total cpu time spent up to now is 4875.7 secs total energy = -456.52001159 Ry Harris-Foulkes estimate = -456.52011555 Ry estimated scf accuracy < 0.00003717 Ry iteration # 96 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.0 negative rho (up, down): 2.219E-02 0.000E+00 total cpu time spent up to now is 4928.3 secs total energy = -456.52017380 Ry Harris-Foulkes estimate = -456.52007418 Ry estimated scf accuracy < 0.00003731 Ry iteration # 97 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.0 negative rho (up, down): 2.088E-02 0.000E+00 total cpu time spent up to now is 4981.4 secs total energy = -456.52012412 Ry Harris-Foulkes estimate = -456.52024407 Ry estimated scf accuracy < 0.00003633 Ry iteration # 98 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.0 negative rho (up, down): 1.393E-02 0.000E+00 total cpu time spent up to now is 5029.4 secs total energy = -456.51920633 Ry Harris-Foulkes estimate = -456.52015245 Ry estimated scf accuracy < 0.00003796 Ry iteration # 99 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 3.9 negative rho (up, down): 1.488E-02 0.000E+00 total cpu time spent up to now is 5093.0 secs total energy = -456.51969319 Ry Harris-Foulkes estimate = -456.51974289 Ry estimated scf accuracy < 0.00004388 Ry iteration #100 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 2.3 negative rho (up, down): 1.738E-02 0.000E+00 total cpu time spent up to now is 5138.8 secs total energy = -456.51962919 Ry Harris-Foulkes estimate = -456.51971600 Ry estimated scf accuracy < 0.00004362 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Sb2S2O.save init_run : 14.03s CPU 14.29s WALL ( 1 calls) electrons : 5073.46s CPU 5119.43s WALL ( 1 calls) Called by init_run: wfcinit : 13.12s CPU 13.26s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 4488.53s CPU 4517.94s WALL ( 100 calls) sum_band : 554.89s CPU 564.63s WALL ( 100 calls) v_of_rho : 1.44s CPU 1.44s WALL ( 101 calls) v_h : 0.08s CPU 0.12s WALL ( 101 calls) v_xc : 1.37s CPU 1.32s WALL ( 101 calls) newd : 26.18s CPU 33.01s WALL ( 101 calls) mix_rho : 1.55s CPU 1.53s WALL ( 100 calls) Called by c_bands: init_us_2 : 9.15s CPU 9.16s WALL ( 7638 calls) cegterg : 4312.78s CPU 4340.63s WALL ( 3800 calls) Called by sum_band: sum_band:bec : 75.29s CPU 75.26s WALL ( 3800 calls) addusdens : 11.87s CPU 17.47s WALL ( 100 calls) Called by *egterg: h_psi : 2790.17s CPU 2816.27s WALL ( 15639 calls) s_psi : 302.74s CPU 302.85s WALL ( 15639 calls) g_psi : 3.13s CPU 3.20s WALL ( 11801 calls) cdiaghg : 817.77s CPU 819.88s WALL ( 15601 calls) cegterg:over : 178.68s CPU 178.52s WALL ( 11801 calls) cegterg:upda : 108.38s CPU 108.13s WALL ( 11801 calls) cegterg:last : 44.79s CPU 44.70s WALL ( 4068 calls) cdiaghg:chol : 30.16s CPU 30.47s WALL ( 15601 calls) cdiaghg:inve : 24.52s CPU 24.36s WALL ( 15601 calls) cdiaghg:para : 56.75s CPU 57.74s WALL ( 31202 calls) Called by h_psi: h_psi:vloc : 2256.45s CPU 2282.38s WALL ( 15639 calls) h_psi:vnl : 529.77s CPU 529.74s WALL ( 15639 calls) add_vuspsi : 270.91s CPU 270.97s WALL ( 15639 calls) General routines calbec : 340.92s CPU 341.06s WALL ( 19439 calls) fft : 4.95s CPU 5.11s WALL ( 3123 calls) ffts : 0.92s CPU 0.89s WALL ( 804 calls) fftw : 2533.61s CPU 2562.00s WALL ( 7400124 calls) interpolate : 2.06s CPU 2.05s WALL ( 804 calls) davcio : 0.01s CPU 0.16s WALL ( 56 calls) Parallel routines fft_scatter : 1755.67s CPU 1775.25s WALL ( 7404051 calls) PWSCF : 1h24m CPU 1h25m WALL This run was terminated on: 9:59:21 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=