Program PWSCF v.5.4.0 starts on 28Mar2017 at 16: 5:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 band group 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 50 33 9 1994 1075 169 Max 51 34 10 2001 1100 175 Sum 3633 2419 709 143763 78225 12437 bravais-lattice index = 14 lattice parameter (alat) = 15.8598 a.u. unit-cell volume = 1459.1309 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 142.00 number of Kohn-Sham states= 170 kinetic-energy cutoff = 54.0000 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)= 15.859764 celldm(2)= 1.000000 celldm(3)= 0.652954 celldm(4)= 0.031699 celldm(5)= 0.031699 celldm(6)= 0.828168 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.828168 0.560480 0.000000 ) a(3) = ( 0.020698 0.006346 0.652595 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.477604 -0.017349 ) b(2) = ( 0.000000 1.784184 -0.017349 ) b(3) = ( 0.000000 0.000000 1.532344 ) 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 Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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. # 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 O 6.00 15.99940 O( 1.00) Re 15.00 186.20700 Re( 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= 92 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.3064687), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.6129374), wk = 0.0111111 k( 4) = ( 0.0000000 0.2973641 -0.0028915), wk = 0.0111111 k( 5) = ( 0.0000000 0.2973641 0.3035773), wk = 0.0111111 k( 6) = ( 0.0000000 0.2973641 0.6100460), wk = 0.0111111 k( 7) = ( 0.0000000 0.2973641 -0.6158289), wk = 0.0111111 k( 8) = ( 0.0000000 0.2973641 -0.3093602), wk = 0.0111111 k( 9) = ( 0.0000000 0.5947281 -0.0057829), wk = 0.0111111 k( 10) = ( 0.0000000 0.5947281 0.3006858), wk = 0.0111111 k( 11) = ( 0.0000000 0.5947281 0.6071545), wk = 0.0111111 k( 12) = ( 0.0000000 0.5947281 -0.6187203), wk = 0.0111111 k( 13) = ( 0.0000000 0.5947281 -0.3122516), wk = 0.0111111 k( 14) = ( 0.0000000 -0.8920922 0.0086744), wk = 0.0055556 k( 15) = ( 0.0000000 -0.8920922 0.3151431), wk = 0.0111111 k( 16) = ( 0.0000000 -0.8920922 0.6216118), wk = 0.0111111 k( 17) = ( 0.1666667 -0.2462674 -0.0028915), wk = 0.0111111 k( 18) = ( 0.1666667 -0.2462674 0.3035773), wk = 0.0111111 k( 19) = ( 0.1666667 -0.2462674 0.6100460), wk = 0.0111111 k( 20) = ( 0.1666667 -0.2462674 -0.6158289), wk = 0.0111111 k( 21) = ( 0.1666667 -0.2462674 -0.3093602), wk = 0.0111111 k( 22) = ( 0.1666667 0.0510967 -0.0057829), wk = 0.0111111 k( 23) = ( 0.1666667 0.0510967 0.3006858), wk = 0.0111111 k( 24) = ( 0.1666667 0.0510967 0.6071545), wk = 0.0111111 k( 25) = ( 0.1666667 0.0510967 -0.6187203), wk = 0.0111111 k( 26) = ( 0.1666667 0.0510967 -0.3122516), wk = 0.0111111 k( 27) = ( 0.1666667 0.3484608 -0.0086744), wk = 0.0111111 k( 28) = ( 0.1666667 0.3484608 0.2977944), wk = 0.0111111 k( 29) = ( 0.1666667 0.3484608 0.6042631), wk = 0.0111111 k( 30) = ( 0.1666667 0.3484608 -0.6216118), wk = 0.0111111 k( 31) = ( 0.1666667 0.3484608 -0.3151431), wk = 0.0111111 k( 32) = ( 0.1666667 -1.1383596 0.0057829), wk = 0.0111111 k( 33) = ( 0.1666667 -1.1383596 0.3122516), wk = 0.0111111 k( 34) = ( 0.1666667 -1.1383596 0.6187203), wk = 0.0111111 k( 35) = ( 0.1666667 -1.1383596 -0.6071545), wk = 0.0111111 k( 36) = ( 0.1666667 -1.1383596 -0.3006858), wk = 0.0111111 k( 37) = ( 0.1666667 -0.8409955 0.0028915), wk = 0.0111111 k( 38) = ( 0.1666667 -0.8409955 0.3093602), wk = 0.0111111 k( 39) = ( 0.1666667 -0.8409955 0.6158289), wk = 0.0111111 k( 40) = ( 0.1666667 -0.8409955 -0.6100460), wk = 0.0111111 k( 41) = ( 0.1666667 -0.8409955 -0.3035773), wk = 0.0111111 k( 42) = ( 0.1666667 -0.5436314 0.0000000), wk = 0.0111111 k( 43) = ( 0.1666667 -0.5436314 0.3064687), wk = 0.0111111 k( 44) = ( 0.1666667 -0.5436314 0.6129374), wk = 0.0111111 k( 45) = ( 0.1666667 -0.5436314 -0.6129374), wk = 0.0111111 k( 46) = ( 0.1666667 -0.5436314 -0.3064687), wk = 0.0111111 k( 47) = ( 0.3333333 -0.4925347 -0.0057829), wk = 0.0111111 k( 48) = ( 0.3333333 -0.4925347 0.3006858), wk = 0.0111111 k( 49) = ( 0.3333333 -0.4925347 0.6071545), wk = 0.0111111 k( 50) = ( 0.3333333 -0.4925347 -0.6187203), wk = 0.0111111 k( 51) = ( 0.3333333 -0.4925347 -0.3122516), wk = 0.0111111 k( 52) = ( 0.3333333 -0.1951707 -0.0086744), wk = 0.0111111 k( 53) = ( 0.3333333 -0.1951707 0.2977944), wk = 0.0111111 k( 54) = ( 0.3333333 -0.1951707 0.6042631), wk = 0.0111111 k( 55) = ( 0.3333333 -0.1951707 -0.6216118), wk = 0.0111111 k( 56) = ( 0.3333333 -0.1951707 -0.3151431), wk = 0.0111111 k( 57) = ( 0.3333333 0.1021934 -0.0115658), wk = 0.0111111 k( 58) = ( 0.3333333 0.1021934 0.2949029), wk = 0.0111111 k( 59) = ( 0.3333333 0.1021934 0.6013716), wk = 0.0111111 k( 60) = ( 0.3333333 0.1021934 -0.6245032), wk = 0.0111111 k( 61) = ( 0.3333333 0.1021934 -0.3180345), wk = 0.0111111 k( 62) = ( 0.3333333 -1.3846269 0.0028915), wk = 0.0111111 k( 63) = ( 0.3333333 -1.3846269 0.3093602), wk = 0.0111111 k( 64) = ( 0.3333333 -1.3846269 0.6158289), wk = 0.0111111 k( 65) = ( 0.3333333 -1.3846269 -0.6100460), wk = 0.0111111 k( 66) = ( 0.3333333 -1.3846269 -0.3035773), wk = 0.0111111 k( 67) = ( 0.3333333 -1.0872629 0.0000000), wk = 0.0111111 k( 68) = ( 0.3333333 -1.0872629 0.3064687), wk = 0.0111111 k( 69) = ( 0.3333333 -1.0872629 0.6129374), wk = 0.0111111 k( 70) = ( 0.3333333 -1.0872629 -0.6129374), wk = 0.0111111 k( 71) = ( 0.3333333 -1.0872629 -0.3064687), wk = 0.0111111 k( 72) = ( 0.3333333 -0.7898988 -0.0028915), wk = 0.0111111 k( 73) = ( 0.3333333 -0.7898988 0.3035773), wk = 0.0111111 k( 74) = ( 0.3333333 -0.7898988 0.6100460), wk = 0.0111111 k( 75) = ( 0.3333333 -0.7898988 -0.6158289), wk = 0.0111111 k( 76) = ( 0.3333333 -0.7898988 -0.3093602), wk = 0.0111111 k( 77) = ( -0.5000000 0.7388021 0.0086744), wk = 0.0055556 k( 78) = ( -0.5000000 0.7388021 0.3151431), wk = 0.0111111 k( 79) = ( -0.5000000 0.7388021 0.6216118), wk = 0.0111111 k( 80) = ( -0.5000000 1.0361662 0.0057829), wk = 0.0111111 k( 81) = ( -0.5000000 1.0361662 0.3122516), wk = 0.0111111 k( 82) = ( -0.5000000 1.0361662 0.6187203), wk = 0.0111111 k( 83) = ( -0.5000000 1.0361662 -0.6071545), wk = 0.0111111 k( 84) = ( -0.5000000 1.0361662 -0.3006858), wk = 0.0111111 k( 85) = ( -0.5000000 1.3335302 0.0028915), wk = 0.0111111 k( 86) = ( -0.5000000 1.3335302 0.3093602), wk = 0.0111111 k( 87) = ( -0.5000000 1.3335302 0.6158289), wk = 0.0111111 k( 88) = ( -0.5000000 1.3335302 -0.6100460), wk = 0.0111111 k( 89) = ( -0.5000000 1.3335302 -0.3035773), wk = 0.0111111 k( 90) = ( -0.5000000 -0.1532901 0.0173487), wk = 0.0055556 k( 91) = ( -0.5000000 -0.1532901 0.3238174), wk = 0.0111111 k( 92) = ( -0.5000000 -0.1532901 0.6302862), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0111111 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0111111 k( 7) = ( 0.0000000 0.1666667 -0.4000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.1666667 -0.2000000), wk = 0.0111111 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0111111 k( 10) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0111111 k( 11) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0111111 k( 12) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0111111 k( 13) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0111111 k( 14) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0055556 k( 15) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0111111 k( 16) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0111111 k( 17) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0111111 k( 18) = ( 0.1666667 -0.0000000 0.2000000), wk = 0.0111111 k( 19) = ( 0.1666667 -0.0000000 0.4000000), wk = 0.0111111 k( 20) = ( 0.1666667 -0.0000000 -0.4000000), wk = 0.0111111 k( 21) = ( 0.1666667 -0.0000000 -0.2000000), wk = 0.0111111 k( 22) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0111111 k( 24) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0111111 k( 25) = ( 0.1666667 0.1666667 -0.4000000), wk = 0.0111111 k( 26) = ( 0.1666667 0.1666667 -0.2000000), wk = 0.0111111 k( 27) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0111111 k( 28) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0111111 k( 29) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0111111 k( 30) = ( 0.1666667 0.3333333 -0.4000000), wk = 0.0111111 k( 31) = ( 0.1666667 0.3333333 -0.2000000), wk = 0.0111111 k( 32) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0111111 k( 33) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0111111 k( 34) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0111111 k( 35) = ( 0.1666667 -0.5000000 -0.4000000), wk = 0.0111111 k( 36) = ( 0.1666667 -0.5000000 -0.2000000), wk = 0.0111111 k( 37) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0111111 k( 38) = ( 0.1666667 -0.3333333 0.2000000), wk = 0.0111111 k( 39) = ( 0.1666667 -0.3333333 0.4000000), wk = 0.0111111 k( 40) = ( 0.1666667 -0.3333333 -0.4000000), wk = 0.0111111 k( 41) = ( 0.1666667 -0.3333333 -0.2000000), wk = 0.0111111 k( 42) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0111111 k( 43) = ( 0.1666667 -0.1666667 0.2000000), wk = 0.0111111 k( 44) = ( 0.1666667 -0.1666667 0.4000000), wk = 0.0111111 k( 45) = ( 0.1666667 -0.1666667 -0.4000000), wk = 0.0111111 k( 46) = ( 0.1666667 -0.1666667 -0.2000000), wk = 0.0111111 k( 47) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0111111 k( 48) = ( 0.3333333 -0.0000000 0.2000000), wk = 0.0111111 k( 49) = ( 0.3333333 -0.0000000 0.4000000), wk = 0.0111111 k( 50) = ( 0.3333333 -0.0000000 -0.4000000), wk = 0.0111111 k( 51) = ( 0.3333333 -0.0000000 -0.2000000), wk = 0.0111111 k( 52) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0111111 k( 53) = ( 0.3333333 0.1666667 0.2000000), wk = 0.0111111 k( 54) = ( 0.3333333 0.1666667 0.4000000), wk = 0.0111111 k( 55) = ( 0.3333333 0.1666667 -0.4000000), wk = 0.0111111 k( 56) = ( 0.3333333 0.1666667 -0.2000000), wk = 0.0111111 k( 57) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0111111 k( 58) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0111111 k( 59) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0111111 k( 60) = ( 0.3333333 0.3333333 -0.4000000), wk = 0.0111111 k( 61) = ( 0.3333333 0.3333333 -0.2000000), wk = 0.0111111 k( 62) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0111111 k( 63) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0111111 k( 64) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0111111 k( 65) = ( 0.3333333 -0.5000000 -0.4000000), wk = 0.0111111 k( 66) = ( 0.3333333 -0.5000000 -0.2000000), wk = 0.0111111 k( 67) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0111111 k( 68) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0111111 k( 69) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0111111 k( 70) = ( 0.3333333 -0.3333333 -0.4000000), wk = 0.0111111 k( 71) = ( 0.3333333 -0.3333333 -0.2000000), wk = 0.0111111 k( 72) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0111111 k( 73) = ( 0.3333333 -0.1666667 0.2000000), wk = 0.0111111 k( 74) = ( 0.3333333 -0.1666667 0.4000000), wk = 0.0111111 k( 75) = ( 0.3333333 -0.1666667 -0.4000000), wk = 0.0111111 k( 76) = ( 0.3333333 -0.1666667 -0.2000000), wk = 0.0111111 k( 77) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0055556 k( 78) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0111111 k( 79) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0111111 k( 80) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0111111 k( 81) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0111111 k( 82) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0111111 k( 83) = ( -0.5000000 0.1666667 -0.4000000), wk = 0.0111111 k( 84) = ( -0.5000000 0.1666667 -0.2000000), wk = 0.0111111 k( 85) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0111111 k( 86) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0111111 k( 87) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0111111 k( 88) = ( -0.5000000 0.3333333 -0.4000000), wk = 0.0111111 k( 89) = ( -0.5000000 0.3333333 -0.2000000), wk = 0.0111111 k( 90) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0055556 k( 91) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 92) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 143763 G-vectors FFT dimensions: ( 96, 96, 60) Smooth grid: 78225 G-vectors FFT dimensions: ( 75, 75, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 282, 170) NL pseudopotentials 0.80 Mb ( 141, 372) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 1996) G-vector shells 0.02 Mb ( 1967) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.93 Mb ( 282, 680) Each subspace H/S matrix 0.19 Mb ( 113, 113) Each matrix 1.93 Mb ( 372, 2, 170) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 141.99756, renormalised to 142.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 35.7 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 108.8 secs total energy = -1139.06338710 Ry Harris-Foulkes estimate = -1143.80693667 Ry estimated scf accuracy < 6.09271093 Ry iteration # 2 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-03, avg # of iterations = 4.0 total cpu time spent up to now is 233.1 secs total energy = -1136.82904788 Ry Harris-Foulkes estimate = -1147.27935828 Ry estimated scf accuracy < 30.32948409 Ry iteration # 3 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-03, avg # of iterations = 4.0 total cpu time spent up to now is 349.3 secs total energy = -1141.63829253 Ry Harris-Foulkes estimate = -1143.62587908 Ry estimated scf accuracy < 8.40548934 Ry iteration # 4 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-03, avg # of iterations = 1.2 total cpu time spent up to now is 414.8 secs total energy = -1142.58394038 Ry Harris-Foulkes estimate = -1142.65064450 Ry estimated scf accuracy < 0.35759857 Ry iteration # 5 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-04, avg # of iterations = 5.1 total cpu time spent up to now is 541.5 secs total energy = -1142.70824438 Ry Harris-Foulkes estimate = -1142.75844737 Ry estimated scf accuracy < 0.17789140 Ry iteration # 6 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 1.0 total cpu time spent up to now is 605.8 secs total energy = -1142.69890038 Ry Harris-Foulkes estimate = -1142.71934209 Ry estimated scf accuracy < 0.04792625 Ry iteration # 7 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-05, avg # of iterations = 4.9 negative rho (up, down): 4.490E-06 0.000E+00 total cpu time spent up to now is 719.3 secs total energy = -1142.71647360 Ry Harris-Foulkes estimate = -1142.72544442 Ry estimated scf accuracy < 0.03749452 Ry iteration # 8 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-05, avg # of iterations = 1.0 negative rho (up, down): 4.644E-05 0.000E+00 total cpu time spent up to now is 783.9 secs total energy = -1142.71644836 Ry Harris-Foulkes estimate = -1142.71826779 Ry estimated scf accuracy < 0.01100055 Ry iteration # 9 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-06, avg # of iterations = 3.0 negative rho (up, down): 1.577E-04 0.000E+00 total cpu time spent up to now is 872.8 secs total energy = -1142.71858123 Ry Harris-Foulkes estimate = -1142.71863376 Ry estimated scf accuracy < 0.00073168 Ry iteration # 10 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-07, avg # of iterations = 2.1 negative rho (up, down): 4.329E-04 0.000E+00 total cpu time spent up to now is 948.7 secs total energy = -1142.71864458 Ry Harris-Foulkes estimate = -1142.71869612 Ry estimated scf accuracy < 0.00064518 Ry iteration # 11 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-07, avg # of iterations = 1.8 negative rho (up, down): 1.495E-03 0.000E+00 total cpu time spent up to now is 1016.8 secs total energy = -1142.71880294 Ry Harris-Foulkes estimate = -1142.71870648 Ry estimated scf accuracy < 0.00019526 Ry iteration # 12 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 2.3 negative rho (up, down): 4.051E-03 0.000E+00 total cpu time spent up to now is 1103.4 secs total energy = -1142.71900764 Ry Harris-Foulkes estimate = -1142.71887096 Ry estimated scf accuracy < 0.00011500 Ry iteration # 13 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-08, avg # of iterations = 2.2 negative rho (up, down): 5.887E-03 0.000E+00 total cpu time spent up to now is 1187.1 secs total energy = -1142.71919335 Ry Harris-Foulkes estimate = -1142.71907945 Ry estimated scf accuracy < 0.00008351 Ry iteration # 14 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-08, avg # of iterations = 2.0 negative rho (up, down): 5.483E-04 0.000E+00 total cpu time spent up to now is 1267.9 secs total energy = -1142.71826276 Ry Harris-Foulkes estimate = -1142.71921806 Ry estimated scf accuracy < 0.00008714 Ry iteration # 15 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1365.2 secs total energy = -1142.71789192 Ry Harris-Foulkes estimate = -1142.71868989 Ry estimated scf accuracy < 0.00005935 Ry iteration # 16 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1469.7 secs total energy = -1142.71733677 Ry Harris-Foulkes estimate = -1142.71830977 Ry estimated scf accuracy < 0.00006428 Ry iteration # 17 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1574.3 secs total energy = -1142.71768072 Ry Harris-Foulkes estimate = -1142.71796715 Ry estimated scf accuracy < 0.00001629 Ry iteration # 18 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1674.9 secs total energy = -1142.71786364 Ry Harris-Foulkes estimate = -1142.71786535 Ry estimated scf accuracy < 0.00001489 Ry iteration # 19 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1748.3 secs total energy = -1142.71786274 Ry Harris-Foulkes estimate = -1142.71786460 Ry estimated scf accuracy < 0.00001534 Ry iteration # 20 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1823.5 secs total energy = -1142.71786497 Ry Harris-Foulkes estimate = -1142.71786445 Ry estimated scf accuracy < 0.00001873 Ry iteration # 21 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1888.4 secs total energy = -1142.71786718 Ry Harris-Foulkes estimate = -1142.71786515 Ry estimated scf accuracy < 0.00001520 Ry iteration # 22 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 1.6 total cpu time spent up to now is 1955.8 secs total energy = -1142.71786538 Ry Harris-Foulkes estimate = -1142.71786762 Ry estimated scf accuracy < 0.00001653 Ry iteration # 23 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2036.6 secs total energy = -1142.71786054 Ry Harris-Foulkes estimate = -1142.71786934 Ry estimated scf accuracy < 0.00001511 Ry iteration # 24 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2136.1 secs total energy = -1142.71798509 Ry Harris-Foulkes estimate = -1142.71796293 Ry estimated scf accuracy < 0.00001519 Ry iteration # 25 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2216.5 secs total energy = -1142.71797704 Ry Harris-Foulkes estimate = -1142.71798883 Ry estimated scf accuracy < 0.00001473 Ry iteration # 26 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2289.3 secs total energy = -1142.71793499 Ry Harris-Foulkes estimate = -1142.71797792 Ry estimated scf accuracy < 0.00001516 Ry iteration # 27 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.3 total cpu time spent up to now is 2376.2 secs total energy = -1142.71763814 Ry Harris-Foulkes estimate = -1142.71795205 Ry estimated scf accuracy < 0.00001628 Ry iteration # 28 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2478.2 secs total energy = -1142.71783380 Ry Harris-Foulkes estimate = -1142.71782664 Ry estimated scf accuracy < 0.00001353 Ry iteration # 29 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2549.7 secs total energy = -1142.71785687 Ry Harris-Foulkes estimate = -1142.71783451 Ry estimated scf accuracy < 0.00001378 Ry iteration # 30 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2631.2 secs total energy = -1142.71786890 Ry Harris-Foulkes estimate = -1142.71786070 Ry estimated scf accuracy < 0.00001775 Ry iteration # 31 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2701.5 secs total energy = -1142.71788460 Ry Harris-Foulkes estimate = -1142.71786961 Ry estimated scf accuracy < 0.00001492 Ry iteration # 32 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2782.8 secs total energy = -1142.71788562 Ry Harris-Foulkes estimate = -1142.71788885 Ry estimated scf accuracy < 0.00001587 Ry iteration # 33 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-09, avg # of iterations = 2.0 total cpu time spent up to now is 2858.1 secs total energy = -1142.71788808 Ry Harris-Foulkes estimate = -1142.71788699 Ry estimated scf accuracy < 0.00001526 Ry iteration # 34 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-09, avg # of iterations = 2.0 negative rho (up, down): 2.459E-06 0.000E+00 total cpu time spent up to now is 2936.9 secs total energy = -1142.71780599 Ry Harris-Foulkes estimate = -1142.71789019 Ry estimated scf accuracy < 0.00001508 Ry iteration # 35 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-09, avg # of iterations = 3.0 total cpu time spent up to now is 3029.1 secs total energy = -1142.71760966 Ry Harris-Foulkes estimate = -1142.71783609 Ry estimated scf accuracy < 0.00001572 Ry iteration # 36 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-09, avg # of iterations = 3.0 negative rho (up, down): 9.517E-05 0.000E+00 total cpu time spent up to now is 3130.0 secs total energy = -1142.71717748 Ry Harris-Foulkes estimate = -1142.71772603 Ry estimated scf accuracy < 0.00001777 Ry iteration # 37 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-09, avg # of iterations = 3.2 negative rho (up, down): 6.146E-04 0.000E+00 total cpu time spent up to now is 3238.8 secs total energy = -1142.71741074 Ry Harris-Foulkes estimate = -1142.71753095 Ry estimated scf accuracy < 0.00001473 Ry iteration # 38 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-09, avg # of iterations = 3.0 negative rho (up, down): 4.140E-03 0.000E+00 total cpu time spent up to now is 3337.7 secs total energy = -1142.71684295 Ry Harris-Foulkes estimate = -1142.71746009 Ry estimated scf accuracy < 0.00001024 Ry iteration # 39 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-09, avg # of iterations = 4.0 negative rho (up, down): 8.397E-03 0.000E+00 total cpu time spent up to now is 3457.9 secs total energy = -1142.71714178 Ry Harris-Foulkes estimate = -1142.71732150 Ry estimated scf accuracy < 0.00000926 Ry iteration # 40 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-09, avg # of iterations = 3.0 negative rho (up, down): 8.505E-03 0.000E+00 total cpu time spent up to now is 3564.0 secs total energy = -1142.71727549 Ry Harris-Foulkes estimate = -1142.71727943 Ry estimated scf accuracy < 0.00000679 Ry iteration # 41 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-09, avg # of iterations = 2.8 negative rho (up, down): 9.784E-03 0.000E+00 total cpu time spent up to now is 3646.1 secs total energy = -1142.71724960 Ry Harris-Foulkes estimate = -1142.71727837 Ry estimated scf accuracy < 0.00001183 Ry iteration # 42 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-09, avg # of iterations = 3.0 negative rho (up, down): 8.693E-03 0.000E+00 total cpu time spent up to now is 3741.1 secs total energy = -1142.71722062 Ry Harris-Foulkes estimate = -1142.71726449 Ry estimated scf accuracy < 0.00000250 Ry iteration # 43 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 3.8 negative rho (up, down): 9.255E-03 0.000E+00 total cpu time spent up to now is 3855.5 secs total energy = -1142.71725736 Ry Harris-Foulkes estimate = -1142.71726183 Ry estimated scf accuracy < 0.00000134 Ry iteration # 44 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-10, avg # of iterations = 3.0 negative rho (up, down): 1.208E-02 0.000E+00 total cpu time spent up to now is 3948.5 secs total energy = -1142.71721673 Ry Harris-Foulkes estimate = -1142.71725907 Ry estimated scf accuracy < 0.00000058 Ry iteration # 45 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-10, avg # of iterations = 4.0 negative rho (up, down): 1.188E-02 0.000E+00 total cpu time spent up to now is 4071.0 secs total energy = -1142.71725477 Ry Harris-Foulkes estimate = -1142.71725503 Ry estimated scf accuracy < 0.00000045 Ry iteration # 46 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-10, avg # of iterations = 3.0 negative rho (up, down): 1.165E-02 0.000E+00 total cpu time spent up to now is 4168.7 secs total energy = -1142.71725353 Ry Harris-Foulkes estimate = -1142.71725507 Ry estimated scf accuracy < 0.00000018 Ry iteration # 47 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 3.0 negative rho (up, down): 1.173E-02 0.000E+00 total cpu time spent up to now is 4273.7 secs total energy = -1142.71725464 Ry Harris-Foulkes estimate = -1142.71725469 Ry estimated scf accuracy < 0.00000006 Ry iteration # 48 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-11, avg # of iterations = 3.0 negative rho (up, down): 1.174E-02 0.000E+00 total cpu time spent up to now is 4373.2 secs total energy = -1142.71725468 Ry Harris-Foulkes estimate = -1142.71725472 Ry estimated scf accuracy < 0.00000003 Ry iteration # 49 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-11, avg # of iterations = 3.0 negative rho (up, down): 1.167E-02 0.000E+00 total cpu time spent up to now is 4477.9 secs total energy = -1142.71725480 Ry Harris-Foulkes estimate = -1142.71725482 Ry estimated scf accuracy < 0.00000003 Ry iteration # 50 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-11, avg # of iterations = 3.0 negative rho (up, down): 1.166E-02 0.000E+00 total cpu time spent up to now is 4578.4 secs total energy = -1142.71725494 Ry Harris-Foulkes estimate = -1142.71725491 Ry estimated scf accuracy < 0.00000002 Ry iteration # 51 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-11, avg # of iterations = 2.0 negative rho (up, down): 1.167E-02 0.000E+00 total cpu time spent up to now is 4658.7 secs total energy = -1142.71725498 Ry Harris-Foulkes estimate = -1142.71725494 Ry estimated scf accuracy < 0.00000002 Ry iteration # 52 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 2.0 negative rho (up, down): 1.166E-02 0.000E+00 total cpu time spent up to now is 4740.7 secs total energy = -1142.71725499 Ry Harris-Foulkes estimate = -1142.71725498 Ry estimated scf accuracy < 0.00000002 Ry iteration # 53 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 1.0 negative rho (up, down): 1.168E-02 0.000E+00 total cpu time spent up to now is 4805.7 secs total energy = -1142.71725498 Ry Harris-Foulkes estimate = -1142.71725499 Ry estimated scf accuracy < 0.00000002 Ry iteration # 54 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 2.0 negative rho (up, down): 1.165E-02 0.000E+00 total cpu time spent up to now is 4880.7 secs total energy = -1142.71725503 Ry Harris-Foulkes estimate = -1142.71725498 Ry estimated scf accuracy < 0.00000002 Ry iteration # 55 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 3.0 negative rho (up, down): 1.166E-02 0.000E+00 total cpu time spent up to now is 4974.0 secs total energy = -1142.71725507 Ry Harris-Foulkes estimate = -1142.71725506 Ry estimated scf accuracy < 0.00000002 Ry iteration # 56 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 1.2 negative rho (up, down): 1.166E-02 0.000E+00 total cpu time spent up to now is 5040.9 secs total energy = -1142.71725507 Ry Harris-Foulkes estimate = -1142.71725507 Ry estimated scf accuracy < 0.00000002 Ry iteration # 57 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 1.0 negative rho (up, down): 1.165E-02 0.000E+00 total cpu time spent up to now is 5106.0 secs total energy = -1142.71725500 Ry Harris-Foulkes estimate = -1142.71725507 Ry estimated scf accuracy < 0.00000002 Ry iteration # 58 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 2.8 negative rho (up, down): 1.164E-02 0.000E+00 total cpu time spent up to now is 5194.0 secs total energy = -1142.71725496 Ry Harris-Foulkes estimate = -1142.71725502 Ry estimated scf accuracy < 0.00000002 Ry iteration # 59 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 3.0 negative rho (up, down): 1.163E-02 0.000E+00 total cpu time spent up to now is 5283.8 secs total energy = -1142.71725504 Ry Harris-Foulkes estimate = -1142.71725498 Ry estimated scf accuracy < 0.00000002 Ry iteration # 60 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 3.0 negative rho (up, down): 1.164E-02 0.000E+00 total cpu time spent up to now is 5378.5 secs total energy = -1142.71725507 Ry Harris-Foulkes estimate = -1142.71725507 Ry estimated scf accuracy < 0.00000003 Ry iteration # 61 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 2.0 negative rho (up, down): 1.165E-02 0.000E+00 total cpu time spent up to now is 5448.4 secs total energy = -1142.71725511 Ry Harris-Foulkes estimate = -1142.71725507 Ry estimated scf accuracy < 0.00000002 Ry iteration # 62 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 2.0 negative rho (up, down): 1.169E-02 0.000E+00 total cpu time spent up to now is 5530.2 secs total energy = -1142.71725512 Ry Harris-Foulkes estimate = -1142.71725512 Ry estimated scf accuracy < 0.00000003 Ry iteration # 63 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 2.0 negative rho (up, down): 1.170E-02 0.000E+00 total cpu time spent up to now is 5612.6 secs total energy = -1142.71725517 Ry Harris-Foulkes estimate = -1142.71725512 Ry estimated scf accuracy < 0.00000002 Ry iteration # 64 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 2.1 negative rho (up, down): 1.168E-02 0.000E+00 total cpu time spent up to now is 5695.3 secs total energy = -1142.71725519 Ry Harris-Foulkes estimate = -1142.71725517 Ry estimated scf accuracy < 0.00000002 Ry iteration # 65 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 2.0 negative rho (up, down): 1.166E-02 0.000E+00 total cpu time spent up to now is 5773.7 secs total energy = -1142.71725511 Ry Harris-Foulkes estimate = -1142.71725519 Ry estimated scf accuracy < 0.00000002 Ry iteration # 66 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 2.7 negative rho (up, down): 1.165E-02 0.000E+00 total cpu time spent up to now is 5861.5 secs total energy = -1142.71725514 Ry Harris-Foulkes estimate = -1142.71725512 Ry estimated scf accuracy < 0.00000003 Ry iteration # 67 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 2.0 negative rho (up, down): 1.165E-02 0.000E+00 total cpu time spent up to now is 5940.6 secs total energy = -1142.71725511 Ry Harris-Foulkes estimate = -1142.71725514 Ry estimated scf accuracy < 0.00000002 Ry iteration # 68 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 2.0 negative rho (up, down): 1.164E-02 0.000E+00 total cpu time spent up to now is 6019.9 secs total energy = -1142.71725513 Ry Harris-Foulkes estimate = -1142.71725512 Ry estimated scf accuracy < 0.00000002 Ry iteration # 69 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 2.0 negative rho (up, down): 1.164E-02 0.000E+00 total cpu time spent up to now is 6096.9 secs total energy = -1142.71725506 Ry Harris-Foulkes estimate = -1142.71725514 Ry estimated scf accuracy < 0.00000003 Ry iteration # 70 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 2.7 negative rho (up, down): 1.170E-02 0.000E+00 total cpu time spent up to now is 6184.6 secs total energy = -1142.71725512 Ry Harris-Foulkes estimate = -1142.71725507 Ry estimated scf accuracy < 0.00000003 Ry iteration # 71 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 3.0 negative rho (up, down): 1.170E-02 0.000E+00 total cpu time spent up to now is 6290.4 secs total energy = -1142.71725530 Ry Harris-Foulkes estimate = -1142.71725532 Ry estimated scf accuracy < 0.00000003 Ry iteration # 72 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 2.0 negative rho (up, down): 1.165E-02 0.000E+00 total cpu time spent up to now is 6362.5 secs total energy = -1142.71725531 Ry Harris-Foulkes estimate = -1142.71725531 Ry estimated scf accuracy < 0.00000003 Ry iteration # 73 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 2.0 negative rho (up, down): 1.162E-02 0.000E+00 total cpu time spent up to now is 6445.9 secs total energy = -1142.71725502 Ry Harris-Foulkes estimate = -1142.71725532 Ry estimated scf accuracy < 0.00000003 Ry iteration # 74 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 3.0 negative rho (up, down): 1.160E-02 0.000E+00 total cpu time spent up to now is 6549.6 secs total energy = -1142.71725458 Ry Harris-Foulkes estimate = -1142.71725513 Ry estimated scf accuracy < 0.00000003 Ry iteration # 75 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 3.1 negative rho (up, down): 1.153E-02 0.000E+00 total cpu time spent up to now is 6655.5 secs total energy = -1142.71725433 Ry Harris-Foulkes estimate = -1142.71725484 Ry estimated scf accuracy < 0.00000003 Ry iteration # 76 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 3.0 negative rho (up, down): 1.149E-02 0.000E+00 total cpu time spent up to now is 6761.0 secs total energy = -1142.71725410 Ry Harris-Foulkes estimate = -1142.71725457 Ry estimated scf accuracy < 0.00000002 Ry iteration # 77 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 3.0 negative rho (up, down): 1.171E-02 0.000E+00 total cpu time spent up to now is 6867.8 secs total energy = -1142.71718341 Ry Harris-Foulkes estimate = -1142.71725431 Ry estimated scf accuracy < 0.00000003 Ry iteration # 78 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 5.0 negative rho (up, down): 1.389E-02 0.000E+00 total cpu time spent up to now is 7005.5 secs total energy = -1142.71710122 Ry Harris-Foulkes estimate = -1142.71725000 Ry estimated scf accuracy < 0.00000002 Ry iteration # 79 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 5.0 negative rho (up, down): 1.188E-02 0.000E+00 total cpu time spent up to now is 7147.7 secs total energy = -1142.71716092 Ry Harris-Foulkes estimate = -1142.71724730 Ry estimated scf accuracy < 0.00000008 Ry iteration # 80 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 5.0 negative rho (up, down): 1.176E-02 0.000E+00 total cpu time spent up to now is 7285.4 secs total energy = -1142.71724908 Ry Harris-Foulkes estimate = -1142.71724910 Ry estimated scf accuracy < 0.00000004 Ry iteration # 81 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 3.2 negative rho (up, down): 1.219E-02 0.000E+00 total cpu time spent up to now is 7393.7 secs total energy = -1142.71724027 Ry Harris-Foulkes estimate = -1142.71724933 Ry estimated scf accuracy < 0.00000004 Ry iteration # 82 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 4.0 negative rho (up, down): 1.153E-02 0.000E+00 total cpu time spent up to now is 7527.8 secs total energy = -1142.71723934 Ry Harris-Foulkes estimate = -1142.71724843 Ry estimated scf accuracy < 0.00000002 Ry iteration # 83 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 4.9 negative rho (up, down): 1.174E-02 0.000E+00 total cpu time spent up to now is 7671.2 secs total energy = -1142.71724704 Ry Harris-Foulkes estimate = -1142.71724946 Ry estimated scf accuracy < 0.00000002 Ry iteration # 84 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-11, avg # of iterations = 4.0 negative rho (up, down): 1.165E-02 0.000E+00 total cpu time spent up to now is 7801.9 secs total energy = -1142.71724735 Ry Harris-Foulkes estimate = -1142.71724897 Ry estimated scf accuracy < 0.00000001 Ry iteration # 85 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 4.0 negative rho (up, down): 1.174E-02 0.000E+00 total cpu time spent up to now is 7932.2 secs total energy = -1142.71724919 Ry Harris-Foulkes estimate = -1142.71724947 Ry estimated scf accuracy < 0.00000002 Ry iteration # 86 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 3.1 negative rho (up, down): 1.168E-02 0.000E+00 total cpu time spent up to now is 8038.8 secs total energy = -1142.71724936 Ry Harris-Foulkes estimate = -1142.71724934 Ry estimated scf accuracy < 0.00000002 Ry iteration # 87 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 3.0 negative rho (up, down): 1.140E-02 0.000E+00 total cpu time spent up to now is 8141.7 secs total energy = -1142.71724442 Ry Harris-Foulkes estimate = -1142.71724943 Ry estimated scf accuracy < 0.00000002 Ry iteration # 88 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 4.1 negative rho (up, down): 1.179E-02 0.000E+00 total cpu time spent up to now is 8276.4 secs total energy = -1142.71724341 Ry Harris-Foulkes estimate = -1142.71725039 Ry estimated scf accuracy < 0.00000002 Ry iteration # 89 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 4.1 negative rho (up, down): 1.183E-02 0.000E+00 total cpu time spent up to now is 8411.5 secs total energy = -1142.71724847 Ry Harris-Foulkes estimate = -1142.71724944 Ry estimated scf accuracy < 0.00000002 Ry iteration # 90 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 4.0 negative rho (up, down): 1.182E-02 0.000E+00 total cpu time spent up to now is 8533.5 secs total energy = -1142.71724918 Ry Harris-Foulkes estimate = -1142.71724916 Ry estimated scf accuracy < 0.00000002 Ry iteration # 91 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 2.7 negative rho (up, down): 1.194E-02 0.000E+00 total cpu time spent up to now is 8622.1 secs total energy = -1142.71724693 Ry Harris-Foulkes estimate = -1142.71724919 Ry estimated scf accuracy < 0.00000002 Ry iteration # 92 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 4.0 negative rho (up, down): 1.191E-02 0.000E+00 total cpu time spent up to now is 8751.8 secs total energy = -1142.71724877 Ry Harris-Foulkes estimate = -1142.71724875 Ry estimated scf accuracy < 0.00000002 Ry iteration # 93 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 3.0 negative rho (up, down): 1.185E-02 0.000E+00 total cpu time spent up to now is 8854.1 secs total energy = -1142.71724886 Ry Harris-Foulkes estimate = -1142.71724883 Ry estimated scf accuracy < 0.00000002 Ry iteration # 94 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 3.0 negative rho (up, down): 1.189E-02 0.000E+00 total cpu time spent up to now is 8958.0 secs total energy = -1142.71724859 Ry Harris-Foulkes estimate = -1142.71724893 Ry estimated scf accuracy < 0.00000002 Ry iteration # 95 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 3.2 negative rho (up, down): 1.186E-02 0.000E+00 total cpu time spent up to now is 9066.2 secs total energy = -1142.71724838 Ry Harris-Foulkes estimate = -1142.71724879 Ry estimated scf accuracy < 0.00000002 Ry iteration # 96 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 4.0 negative rho (up, down): 1.190E-02 0.000E+00 total cpu time spent up to now is 9185.5 secs total energy = -1142.71724873 Ry Harris-Foulkes estimate = -1142.71724891 Ry estimated scf accuracy < 0.00000002 Ry iteration # 97 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 3.0 negative rho (up, down): 1.188E-02 0.000E+00 total cpu time spent up to now is 9291.1 secs total energy = -1142.71724880 Ry Harris-Foulkes estimate = -1142.71724883 Ry estimated scf accuracy < 0.00000002 Ry iteration # 98 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 3.0 negative rho (up, down): 1.186E-02 0.000E+00 total cpu time spent up to now is 9396.4 secs total energy = -1142.71724896 Ry Harris-Foulkes estimate = -1142.71724894 Ry estimated scf accuracy < 0.00000002 Ry iteration # 99 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 2.8 negative rho (up, down): 1.198E-02 0.000E+00 total cpu time spent up to now is 9485.0 secs total energy = -1142.71724846 Ry Harris-Foulkes estimate = -1142.71724897 Ry estimated scf accuracy < 0.00000002 Ry iteration #100 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 3.9 negative rho (up, down): 1.205E-02 0.000E+00 total cpu time spent up to now is 9600.7 secs total energy = -1142.71724868 Ry Harris-Foulkes estimate = -1142.71724877 Ry estimated scf accuracy < 0.00000001 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Re2SbO6.save init_run : 58.37s CPU 31.82s WALL ( 1 calls) electrons : 13596.73s CPU 9565.15s WALL ( 1 calls) Called by init_run: wfcinit : 56.55s CPU 30.76s WALL ( 1 calls) potinit : 0.39s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 11170.66s CPU 8285.29s WALL ( 100 calls) sum_band : 2381.71s CPU 1255.35s WALL ( 100 calls) v_of_rho : 1.72s CPU 0.92s WALL ( 101 calls) v_h : 0.12s CPU 0.08s WALL ( 101 calls) v_xc : 1.59s CPU 0.84s WALL ( 101 calls) newd : 40.16s CPU 22.20s WALL ( 101 calls) mix_rho : 1.32s CPU 0.69s WALL ( 100 calls) Called by c_bands: init_us_2 : 15.64s CPU 8.49s WALL ( 18492 calls) cegterg : 10938.77s CPU 8162.68s WALL ( 9200 calls) Called by sum_band: sum_band:bec : 278.34s CPU 141.32s WALL ( 9200 calls) addusdens : 12.81s CPU 8.47s WALL ( 100 calls) Called by *egterg: h_psi : 7557.20s CPU 5158.19s WALL ( 35094 calls) s_psi : 563.72s CPU 427.53s WALL ( 35094 calls) g_psi : 5.75s CPU 5.21s WALL ( 25802 calls) cdiaghg : 1842.17s CPU 1742.46s WALL ( 35002 calls) cegterg:over : 335.74s CPU 334.42s WALL ( 25802 calls) cegterg:upda : 275.72s CPU 226.19s WALL ( 25802 calls) cegterg:last : 86.26s CPU 84.69s WALL ( 9516 calls) cdiaghg:chol : 85.94s CPU 85.75s WALL ( 35002 calls) cdiaghg:inve : 68.88s CPU 66.11s WALL ( 35002 calls) cdiaghg:para : 139.08s CPU 137.36s WALL ( 70004 calls) Called by h_psi: h_psi:vloc : 6447.76s CPU 4353.32s WALL ( 35094 calls) h_psi:vnl : 1098.94s CPU 797.39s WALL ( 35094 calls) add_vuspsi : 587.45s CPU 421.01s WALL ( 35094 calls) General routines calbec : 808.46s CPU 527.42s WALL ( 44294 calls) fft : 5.87s CPU 3.24s WALL ( 3123 calls) ffts : 0.71s CPU 0.37s WALL ( 804 calls) fftw : 7821.82s CPU 5033.01s WALL (21085756 calls) interpolate : 1.87s CPU 1.06s WALL ( 804 calls) davcio : 0.06s CPU 0.52s WALL ( 110 calls) Parallel routines fft_scatter : 4118.24s CPU 2881.11s WALL (21089683 calls) PWSCF : 3h47m CPU 2h40m WALL This run was terminated on: 18:45:24 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=