Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 46 13 2269 1302 209 Max 67 47 14 2275 1327 214 Sum 2409 1687 493 81841 47365 7619 bravais-lattice index = 14 lattice parameter (alat) = 13.2632 a.u. unit-cell volume = 1287.0232 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 242.0000 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)= 13.263164 celldm(2)= 1.000000 celldm(3)= 0.874096 celldm(4)= 0.429456 celldm(5)= 0.429456 celldm(6)= 0.701043 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.701043 0.713119 0.000000 ) a(3) = ( 0.375385 0.157371 0.773540 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.983065 -0.285285 ) b(2) = ( 0.000000 1.402290 -0.285285 ) b(3) = ( 0.000000 0.000000 1.292758 ) PseudoPot. # 1 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 PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Sb 5.00 121.76000 Sb( 1.00) Ni 10.00 58.69340 Ni( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 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 0.2585516), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.5171032), wk = 0.0111111 k( 4) = ( 0.0000000 0.2337150 -0.0475475), wk = 0.0111111 k( 5) = ( 0.0000000 0.2337150 0.2110040), wk = 0.0111111 k( 6) = ( 0.0000000 0.2337150 0.4695556), wk = 0.0111111 k( 7) = ( 0.0000000 0.2337150 -0.5646507), wk = 0.0111111 k( 8) = ( 0.0000000 0.2337150 -0.3060991), wk = 0.0111111 k( 9) = ( 0.0000000 0.4674300 -0.0950951), wk = 0.0111111 k( 10) = ( 0.0000000 0.4674300 0.1634565), wk = 0.0111111 k( 11) = ( 0.0000000 0.4674300 0.4220081), wk = 0.0111111 k( 12) = ( 0.0000000 0.4674300 -0.6121983), wk = 0.0111111 k( 13) = ( 0.0000000 0.4674300 -0.3536467), wk = 0.0111111 k( 14) = ( 0.0000000 -0.7011450 0.1426426), wk = 0.0055556 k( 15) = ( 0.0000000 -0.7011450 0.4011942), wk = 0.0111111 k( 16) = ( 0.0000000 -0.7011450 0.6597458), wk = 0.0111111 k( 17) = ( 0.1666667 -0.1638442 -0.0475475), wk = 0.0111111 k( 18) = ( 0.1666667 -0.1638442 0.2110040), wk = 0.0111111 k( 19) = ( 0.1666667 -0.1638442 0.4695556), wk = 0.0111111 k( 20) = ( 0.1666667 -0.1638442 -0.5646507), wk = 0.0111111 k( 21) = ( 0.1666667 -0.1638442 -0.3060991), wk = 0.0111111 k( 22) = ( 0.1666667 0.0698708 -0.0950951), wk = 0.0111111 k( 23) = ( 0.1666667 0.0698708 0.1634565), wk = 0.0111111 k( 24) = ( 0.1666667 0.0698708 0.4220081), wk = 0.0111111 k( 25) = ( 0.1666667 0.0698708 -0.6121983), wk = 0.0111111 k( 26) = ( 0.1666667 0.0698708 -0.3536467), wk = 0.0111111 k( 27) = ( 0.1666667 0.3035858 -0.1426426), wk = 0.0111111 k( 28) = ( 0.1666667 0.3035858 0.1159089), wk = 0.0111111 k( 29) = ( 0.1666667 0.3035858 0.3744605), wk = 0.0111111 k( 30) = ( 0.1666667 0.3035858 -0.6597458), wk = 0.0111111 k( 31) = ( 0.1666667 0.3035858 -0.4011942), wk = 0.0111111 k( 32) = ( 0.1666667 -0.8649893 0.0950951), wk = 0.0111111 k( 33) = ( 0.1666667 -0.8649893 0.3536467), wk = 0.0111111 k( 34) = ( 0.1666667 -0.8649893 0.6121983), wk = 0.0111111 k( 35) = ( 0.1666667 -0.8649893 -0.4220081), wk = 0.0111111 k( 36) = ( 0.1666667 -0.8649893 -0.1634565), wk = 0.0111111 k( 37) = ( 0.1666667 -0.6312743 0.0475475), wk = 0.0111111 k( 38) = ( 0.1666667 -0.6312743 0.3060991), wk = 0.0111111 k( 39) = ( 0.1666667 -0.6312743 0.5646507), wk = 0.0111111 k( 40) = ( 0.1666667 -0.6312743 -0.4695556), wk = 0.0111111 k( 41) = ( 0.1666667 -0.6312743 -0.2110040), wk = 0.0111111 k( 42) = ( 0.1666667 -0.3975592 -0.0000000), wk = 0.0111111 k( 43) = ( 0.1666667 -0.3975592 0.2585516), wk = 0.0111111 k( 44) = ( 0.1666667 -0.3975592 0.5171032), wk = 0.0111111 k( 45) = ( 0.1666667 -0.3975592 -0.5171032), wk = 0.0111111 k( 46) = ( 0.1666667 -0.3975592 -0.2585516), wk = 0.0111111 k( 47) = ( 0.3333333 -0.3276885 -0.0950951), wk = 0.0111111 k( 48) = ( 0.3333333 -0.3276885 0.1634565), wk = 0.0111111 k( 49) = ( 0.3333333 -0.3276885 0.4220081), wk = 0.0111111 k( 50) = ( 0.3333333 -0.3276885 -0.6121983), wk = 0.0111111 k( 51) = ( 0.3333333 -0.3276885 -0.3536467), wk = 0.0111111 k( 52) = ( 0.3333333 -0.0939734 -0.1426426), wk = 0.0111111 k( 53) = ( 0.3333333 -0.0939734 0.1159089), wk = 0.0111111 k( 54) = ( 0.3333333 -0.0939734 0.3744605), wk = 0.0111111 k( 55) = ( 0.3333333 -0.0939734 -0.6597458), wk = 0.0111111 k( 56) = ( 0.3333333 -0.0939734 -0.4011942), wk = 0.0111111 k( 57) = ( 0.3333333 0.1397416 -0.1901902), wk = 0.0111111 k( 58) = ( 0.3333333 0.1397416 0.0683614), wk = 0.0111111 k( 59) = ( 0.3333333 0.1397416 0.3269130), wk = 0.0111111 k( 60) = ( 0.3333333 0.1397416 -0.7072934), wk = 0.0111111 k( 61) = ( 0.3333333 0.1397416 -0.4487418), wk = 0.0111111 k( 62) = ( 0.3333333 -1.0288335 0.0475475), wk = 0.0111111 k( 63) = ( 0.3333333 -1.0288335 0.3060991), wk = 0.0111111 k( 64) = ( 0.3333333 -1.0288335 0.5646507), wk = 0.0111111 k( 65) = ( 0.3333333 -1.0288335 -0.4695556), wk = 0.0111111 k( 66) = ( 0.3333333 -1.0288335 -0.2110040), wk = 0.0111111 k( 67) = ( 0.3333333 -0.7951185 -0.0000000), wk = 0.0111111 k( 68) = ( 0.3333333 -0.7951185 0.2585516), wk = 0.0111111 k( 69) = ( 0.3333333 -0.7951185 0.5171032), wk = 0.0111111 k( 70) = ( 0.3333333 -0.7951185 -0.5171032), wk = 0.0111111 k( 71) = ( 0.3333333 -0.7951185 -0.2585516), wk = 0.0111111 k( 72) = ( 0.3333333 -0.5614035 -0.0475475), wk = 0.0111111 k( 73) = ( 0.3333333 -0.5614035 0.2110040), wk = 0.0111111 k( 74) = ( 0.3333333 -0.5614035 0.4695556), wk = 0.0111111 k( 75) = ( 0.3333333 -0.5614035 -0.5646507), wk = 0.0111111 k( 76) = ( 0.3333333 -0.5614035 -0.3060991), wk = 0.0111111 k( 77) = ( -0.5000000 0.4915327 0.1426426), wk = 0.0055556 k( 78) = ( -0.5000000 0.4915327 0.4011942), wk = 0.0111111 k( 79) = ( -0.5000000 0.4915327 0.6597458), wk = 0.0111111 k( 80) = ( -0.5000000 0.7252477 0.0950951), wk = 0.0111111 k( 81) = ( -0.5000000 0.7252477 0.3536467), wk = 0.0111111 k( 82) = ( -0.5000000 0.7252477 0.6121983), wk = 0.0111111 k( 83) = ( -0.5000000 0.7252477 -0.4220081), wk = 0.0111111 k( 84) = ( -0.5000000 0.7252477 -0.1634565), wk = 0.0111111 k( 85) = ( -0.5000000 0.9589627 0.0475475), wk = 0.0111111 k( 86) = ( -0.5000000 0.9589627 0.3060991), wk = 0.0111111 k( 87) = ( -0.5000000 0.9589627 0.5646507), wk = 0.0111111 k( 88) = ( -0.5000000 0.9589627 -0.4695556), wk = 0.0111111 k( 89) = ( -0.5000000 0.9589627 -0.2110040), wk = 0.0111111 k( 90) = ( -0.5000000 -0.2096124 0.2852853), wk = 0.0055556 k( 91) = ( -0.5000000 -0.2096124 0.5438369), wk = 0.0111111 k( 92) = ( -0.5000000 -0.2096124 0.8023885), 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: 81841 G-vectors FFT dimensions: ( 72, 72, 60) Smooth grid: 47365 G-vectors FFT dimensions: ( 60, 60, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.82 Mb ( 372, 144) NL pseudopotentials 1.35 Mb ( 186, 476) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2274) G-vector shells 0.02 Mb ( 2156) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.27 Mb ( 372, 576) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 2.09 Mb ( 476, 2, 144) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 119.99516, renormalised to 120.00000 Starting wfc are 212 randomized atomic wfcs total cpu time spent up to now is 36.8 secs per-process dynamical memory: 6.5 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 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 99.6 secs total energy = -1082.35326972 Ry Harris-Foulkes estimate = -1085.99006331 Ry estimated scf accuracy < 4.28392617 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-03, avg # of iterations = 4.0 total cpu time spent up to now is 211.5 secs total energy = -1077.41819447 Ry Harris-Foulkes estimate = -1093.31370799 Ry estimated scf accuracy < 65.07389629 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-03, avg # of iterations = 3.7 total cpu time spent up to now is 316.3 secs total energy = -1084.56912334 Ry Harris-Foulkes estimate = -1086.11928273 Ry estimated scf accuracy < 17.47819540 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-03, avg # of iterations = 1.1 total cpu time spent up to now is 369.7 secs total energy = -1085.20148835 Ry Harris-Foulkes estimate = -1085.48377949 Ry estimated scf accuracy < 2.15077053 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-03, avg # of iterations = 1.0 total cpu time spent up to now is 422.7 secs total energy = -1085.37486216 Ry Harris-Foulkes estimate = -1085.42070516 Ry estimated scf accuracy < 0.33491841 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-04, avg # of iterations = 1.9 total cpu time spent up to now is 478.8 secs total energy = -1085.38572696 Ry Harris-Foulkes estimate = -1085.42200549 Ry estimated scf accuracy < 0.23311512 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 1.0 total cpu time spent up to now is 531.9 secs total energy = -1085.40494624 Ry Harris-Foulkes estimate = -1085.41365886 Ry estimated scf accuracy < 0.05775626 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-05, avg # of iterations = 3.0 total cpu time spent up to now is 592.0 secs total energy = -1085.40650739 Ry Harris-Foulkes estimate = -1085.41279807 Ry estimated scf accuracy < 0.04986809 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-05, avg # of iterations = 1.0 total cpu time spent up to now is 645.1 secs total energy = -1085.40988053 Ry Harris-Foulkes estimate = -1085.41102204 Ry estimated scf accuracy < 0.00738758 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-06, avg # of iterations = 6.0 total cpu time spent up to now is 726.5 secs total energy = -1085.41016895 Ry Harris-Foulkes estimate = -1085.41184069 Ry estimated scf accuracy < 0.01397165 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-06, avg # of iterations = 1.0 total cpu time spent up to now is 779.8 secs total energy = -1085.41107595 Ry Harris-Foulkes estimate = -1085.41123639 Ry estimated scf accuracy < 0.00145757 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 1.1 total cpu time spent up to now is 832.7 secs total energy = -1085.41098301 Ry Harris-Foulkes estimate = -1085.41121906 Ry estimated scf accuracy < 0.00085583 Ry iteration # 13 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-07, avg # of iterations = 3.1 total cpu time spent up to now is 908.3 secs total energy = -1085.41033471 Ry Harris-Foulkes estimate = -1085.41213220 Ry estimated scf accuracy < 0.01816651 Ry iteration # 14 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.13E-07, avg # of iterations = 2.3 total cpu time spent up to now is 976.3 secs total energy = -1085.41118582 Ry Harris-Foulkes estimate = -1085.41119602 Ry estimated scf accuracy < 0.00008135 Ry iteration # 15 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-08, avg # of iterations = 2.2 total cpu time spent up to now is 1039.5 secs total energy = -1085.41117720 Ry Harris-Foulkes estimate = -1085.41121746 Ry estimated scf accuracy < 0.00040278 Ry iteration # 16 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-08, avg # of iterations = 1.3 total cpu time spent up to now is 1094.2 secs total energy = -1085.41119609 Ry Harris-Foulkes estimate = -1085.41119965 Ry estimated scf accuracy < 0.00002934 Ry iteration # 17 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 1.1 total cpu time spent up to now is 1148.5 secs total energy = -1085.41119838 Ry Harris-Foulkes estimate = -1085.41120065 Ry estimated scf accuracy < 0.00002021 Ry iteration # 18 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-08, avg # of iterations = 1.1 total cpu time spent up to now is 1202.4 secs total energy = -1085.41120008 Ry Harris-Foulkes estimate = -1085.41120228 Ry estimated scf accuracy < 0.00002621 Ry iteration # 19 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1256.0 secs total energy = -1085.41120312 Ry Harris-Foulkes estimate = -1085.41120236 Ry estimated scf accuracy < 0.00000724 Ry iteration # 20 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1317.2 secs total energy = -1085.41120471 Ry Harris-Foulkes estimate = -1085.41120451 Ry estimated scf accuracy < 0.00000332 Ry iteration # 21 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1385.2 secs total energy = -1085.41120410 Ry Harris-Foulkes estimate = -1085.41120681 Ry estimated scf accuracy < 0.00002960 Ry iteration # 22 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1446.0 secs total energy = -1085.41120661 Ry Harris-Foulkes estimate = -1085.41120564 Ry estimated scf accuracy < 0.00000072 Ry iteration # 23 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1517.1 secs total energy = -1085.41120786 Ry Harris-Foulkes estimate = -1085.41120705 Ry estimated scf accuracy < 0.00000323 Ry iteration # 24 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1587.9 secs total energy = -1085.41120955 Ry Harris-Foulkes estimate = -1085.41120841 Ry estimated scf accuracy < 0.00000219 Ry iteration # 25 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1659.4 secs total energy = -1085.41120752 Ry Harris-Foulkes estimate = -1085.41121041 Ry estimated scf accuracy < 0.00000201 Ry iteration # 26 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-10, avg # of iterations = 2.1 total cpu time spent up to now is 1731.6 secs total energy = -1085.41120961 Ry Harris-Foulkes estimate = -1085.41120858 Ry estimated scf accuracy < 0.00000492 Ry iteration # 27 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-10, avg # of iterations = 2.6 total cpu time spent up to now is 1807.4 secs total energy = -1085.41121198 Ry Harris-Foulkes estimate = -1085.41121133 Ry estimated scf accuracy < 0.00000291 Ry iteration # 28 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-10, avg # of iterations = 2.0 total cpu time spent up to now is 1879.0 secs total energy = -1085.41121024 Ry Harris-Foulkes estimate = -1085.41121277 Ry estimated scf accuracy < 0.00000213 Ry iteration # 29 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-10, avg # of iterations = 2.1 total cpu time spent up to now is 1951.0 secs total energy = -1085.41121194 Ry Harris-Foulkes estimate = -1085.41121117 Ry estimated scf accuracy < 0.00000373 Ry iteration # 30 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2022.7 secs total energy = -1085.41120701 Ry Harris-Foulkes estimate = -1085.41121305 Ry estimated scf accuracy < 0.00000422 Ry iteration # 31 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2111.5 secs total energy = -1085.41121335 Ry Harris-Foulkes estimate = -1085.41121830 Ry estimated scf accuracy < 0.00000035 Ry iteration # 32 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2197.9 secs total energy = -1085.41121484 Ry Harris-Foulkes estimate = -1085.41121626 Ry estimated scf accuracy < 0.00000442 Ry iteration # 33 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-10, avg # of iterations = 3.0 total cpu time spent up to now is 2285.8 secs total energy = -1085.41121871 Ry Harris-Foulkes estimate = -1085.41121891 Ry estimated scf accuracy < 0.00000110 Ry iteration # 34 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-10, avg # of iterations = 2.1 total cpu time spent up to now is 2349.2 secs total energy = -1085.41121903 Ry Harris-Foulkes estimate = -1085.41121895 Ry estimated scf accuracy < 0.00000245 Ry iteration # 35 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2421.3 secs total energy = -1085.41121956 Ry Harris-Foulkes estimate = -1085.41121943 Ry estimated scf accuracy < 0.00000144 Ry iteration # 36 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2492.4 secs total energy = -1085.41121917 Ry Harris-Foulkes estimate = -1085.41121991 Ry estimated scf accuracy < 0.00000235 Ry iteration # 37 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2562.9 secs total energy = -1085.41121951 Ry Harris-Foulkes estimate = -1085.41121950 Ry estimated scf accuracy < 0.00000164 Ry iteration # 38 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2628.4 secs total energy = -1085.41121906 Ry Harris-Foulkes estimate = -1085.41121964 Ry estimated scf accuracy < 0.00000042 Ry iteration # 39 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2699.0 secs total energy = -1085.41121928 Ry Harris-Foulkes estimate = -1085.41121925 Ry estimated scf accuracy < 0.00000066 Ry iteration # 40 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-10, avg # of iterations = 1.5 total cpu time spent up to now is 2754.7 secs total energy = -1085.41121967 Ry Harris-Foulkes estimate = -1085.41121933 Ry estimated scf accuracy < 0.00000019 Ry iteration # 41 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-10, avg # of iterations = 2.2 total cpu time spent up to now is 2827.8 secs total energy = -1085.41121972 Ry Harris-Foulkes estimate = -1085.41122002 Ry estimated scf accuracy < 0.00000017 Ry iteration # 42 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2897.1 secs total energy = -1085.41122001 Ry Harris-Foulkes estimate = -1085.41121980 Ry estimated scf accuracy < 0.00000042 Ry iteration # 43 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 2.0 total cpu time spent up to now is 2967.6 secs total energy = -1085.41122039 Ry Harris-Foulkes estimate = -1085.41122010 Ry estimated scf accuracy < 0.00000013 Ry iteration # 44 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 2.7 total cpu time spent up to now is 3044.5 secs total energy = -1085.41122082 Ry Harris-Foulkes estimate = -1085.41122069 Ry estimated scf accuracy < 0.00000078 Ry iteration # 45 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3115.9 secs total energy = -1085.41122113 Ry Harris-Foulkes estimate = -1085.41122095 Ry estimated scf accuracy < 0.00000051 Ry iteration # 46 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 2.9 total cpu time spent up to now is 3194.0 secs total energy = -1085.41122112 Ry Harris-Foulkes estimate = -1085.41122148 Ry estimated scf accuracy < 0.00000060 Ry iteration # 47 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 2.1 total cpu time spent up to now is 3265.8 secs total energy = -1085.41122096 Ry Harris-Foulkes estimate = -1085.41122127 Ry estimated scf accuracy < 0.00000105 Ry iteration # 48 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3336.7 secs total energy = -1085.41122116 Ry Harris-Foulkes estimate = -1085.41122107 Ry estimated scf accuracy < 0.00000055 Ry iteration # 49 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3407.2 secs total energy = -1085.41122042 Ry Harris-Foulkes estimate = -1085.41122127 Ry estimated scf accuracy < 0.00000103 Ry iteration # 50 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 2.7 total cpu time spent up to now is 3483.9 secs total energy = -1085.41122092 Ry Harris-Foulkes estimate = -1085.41122075 Ry estimated scf accuracy < 0.00000070 Ry iteration # 51 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 3.0 total cpu time spent up to now is 3562.9 secs total energy = -1085.41122153 Ry Harris-Foulkes estimate = -1085.41122138 Ry estimated scf accuracy < 0.00000014 Ry iteration # 52 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3634.4 secs total energy = -1085.41122141 Ry Harris-Foulkes estimate = -1085.41122161 Ry estimated scf accuracy < 0.00000063 Ry iteration # 53 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-10, avg # of iterations = 2.0 total cpu time spent up to now is 3702.5 secs total energy = -1085.41122159 Ry Harris-Foulkes estimate = -1085.41122146 Ry estimated scf accuracy < 0.00000009 Ry iteration # 54 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3772.7 secs total energy = -1085.41122176 Ry Harris-Foulkes estimate = -1085.41122164 Ry estimated scf accuracy < 0.00000008 Ry iteration # 55 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3843.5 secs total energy = -1085.41122190 Ry Harris-Foulkes estimate = -1085.41122180 Ry estimated scf accuracy < 0.00000018 Ry iteration # 56 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3914.6 secs total energy = -1085.41122197 Ry Harris-Foulkes estimate = -1085.41122196 Ry estimated scf accuracy < 0.00000044 Ry iteration # 57 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-11, avg # of iterations = 2.0 total cpu time spent up to now is 3977.6 secs total energy = -1085.41122198 Ry Harris-Foulkes estimate = -1085.41122200 Ry estimated scf accuracy < 0.00000010 Ry iteration # 58 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-11, avg # of iterations = 1.1 total cpu time spent up to now is 4031.9 secs total energy = -1085.41122213 Ry Harris-Foulkes estimate = -1085.41122200 Ry estimated scf accuracy < 0.00000025 Ry iteration # 59 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-11, avg # of iterations = 2.0 total cpu time spent up to now is 4104.4 secs total energy = -1085.41122191 Ry Harris-Foulkes estimate = -1085.41122223 Ry estimated scf accuracy < 0.00000032 Ry iteration # 60 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-11, avg # of iterations = 2.1 total cpu time spent up to now is 4178.1 secs total energy = -1085.41122213 Ry Harris-Foulkes estimate = -1085.41122203 Ry estimated scf accuracy < 0.00000068 Ry iteration # 61 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-11, avg # of iterations = 2.1 total cpu time spent up to now is 4250.7 secs total energy = -1085.41122239 Ry Harris-Foulkes estimate = -1085.41122226 Ry estimated scf accuracy < 0.00000012 Ry iteration # 62 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-11, avg # of iterations = 3.0 total cpu time spent up to now is 4329.4 secs total energy = -1085.41122189 Ry Harris-Foulkes estimate = -1085.41122261 Ry estimated scf accuracy < 0.00000041 Ry iteration # 63 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-11, avg # of iterations = 3.0 total cpu time spent up to now is 4408.2 secs total energy = -1085.41122233 Ry Harris-Foulkes estimate = -1085.41122218 Ry estimated scf accuracy < 0.00000010 Ry iteration # 64 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-11, avg # of iterations = 2.0 total cpu time spent up to now is 4481.6 secs total energy = -1085.41122248 Ry Harris-Foulkes estimate = -1085.41122242 Ry estimated scf accuracy < 0.00000005 Ry iteration # 65 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 2.0 total cpu time spent up to now is 4549.2 secs total energy = -1085.41122262 Ry Harris-Foulkes estimate = -1085.41122249 Ry estimated scf accuracy < 0.00000010 Ry iteration # 66 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 3.0 total cpu time spent up to now is 4627.3 secs total energy = -1085.41122256 Ry Harris-Foulkes estimate = -1085.41122276 Ry estimated scf accuracy < 0.00000026 Ry iteration # 67 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 2.0 total cpu time spent up to now is 4699.0 secs total energy = -1085.41122267 Ry Harris-Foulkes estimate = -1085.41122261 Ry estimated scf accuracy < 0.00000007 Ry iteration # 68 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 2.0 total cpu time spent up to now is 4766.9 secs total energy = -1085.41122280 Ry Harris-Foulkes estimate = -1085.41122269 Ry estimated scf accuracy < 0.00000016 Ry iteration # 69 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 2.2 total cpu time spent up to now is 4840.5 secs total energy = -1085.41122297 Ry Harris-Foulkes estimate = -1085.41122288 Ry estimated scf accuracy < 0.00000018 Ry iteration # 70 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 2.8 total cpu time spent up to now is 4917.2 secs total energy = -1085.41122286 Ry Harris-Foulkes estimate = -1085.41122306 Ry estimated scf accuracy < 0.00000054 Ry iteration # 71 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 2.1 total cpu time spent up to now is 4989.1 secs total energy = -1085.41122293 Ry Harris-Foulkes estimate = -1085.41122292 Ry estimated scf accuracy < 0.00000011 Ry iteration # 72 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 3.0 total cpu time spent up to now is 5073.9 secs total energy = -1085.41122201 Ry Harris-Foulkes estimate = -1085.41122334 Ry estimated scf accuracy < 0.00000028 Ry iteration # 73 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 3.0 total cpu time spent up to now is 5164.1 secs total energy = -1085.41122288 Ry Harris-Foulkes estimate = -1085.41122276 Ry estimated scf accuracy < 0.00000020 Ry iteration # 74 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 2.8 total cpu time spent up to now is 5241.0 secs total energy = -1085.41122303 Ry Harris-Foulkes estimate = -1085.41122299 Ry estimated scf accuracy < 0.00000013 Ry iteration # 75 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 2.0 total cpu time spent up to now is 5308.2 secs total energy = -1085.41122306 Ry Harris-Foulkes estimate = -1085.41122304 Ry estimated scf accuracy < 0.00000006 Ry iteration # 76 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 3.0 total cpu time spent up to now is 5392.0 secs total energy = -1085.41122294 Ry Harris-Foulkes estimate = -1085.41122343 Ry estimated scf accuracy < 0.00000022 Ry iteration # 77 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 3.0 total cpu time spent up to now is 5472.0 secs total energy = -1085.41122319 Ry Harris-Foulkes estimate = -1085.41122315 Ry estimated scf accuracy < 0.00000011 Ry iteration # 78 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 2.0 total cpu time spent up to now is 5539.5 secs total energy = -1085.41122330 Ry Harris-Foulkes estimate = -1085.41122321 Ry estimated scf accuracy < 0.00000006 Ry iteration # 79 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 2.0 total cpu time spent up to now is 5611.4 secs total energy = -1085.41122341 Ry Harris-Foulkes estimate = -1085.41122336 Ry estimated scf accuracy < 0.00000010 Ry iteration # 80 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 3.0 total cpu time spent up to now is 5691.3 secs total energy = -1085.41122320 Ry Harris-Foulkes estimate = -1085.41122364 Ry estimated scf accuracy < 0.00000024 Ry iteration # 81 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 3.0 total cpu time spent up to now is 5771.4 secs total energy = -1085.41122340 Ry Harris-Foulkes estimate = -1085.41122339 Ry estimated scf accuracy < 0.00000012 Ry iteration # 82 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 3.0 total cpu time spent up to now is 5853.1 secs total energy = -1085.41122327 Ry Harris-Foulkes estimate = -1085.41122370 Ry estimated scf accuracy < 0.00000010 Ry iteration # 83 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 3.0 total cpu time spent up to now is 5936.2 secs total energy = -1085.41122348 Ry Harris-Foulkes estimate = -1085.41122350 Ry estimated scf accuracy < 0.00000084 Ry iteration # 84 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 2.4 total cpu time spent up to now is 6009.2 secs total energy = -1085.41122359 Ry Harris-Foulkes estimate = -1085.41122354 Ry estimated scf accuracy < 0.00000009 Ry iteration # 85 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 2.0 total cpu time spent up to now is 6079.5 secs total energy = -1085.41122355 Ry Harris-Foulkes estimate = -1085.41122362 Ry estimated scf accuracy < 0.00000007 Ry iteration # 86 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 3.0 total cpu time spent up to now is 6162.7 secs total energy = -1085.41122350 Ry Harris-Foulkes estimate = -1085.41122394 Ry estimated scf accuracy < 0.00000017 Ry iteration # 87 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 3.0 total cpu time spent up to now is 6243.2 secs total energy = -1085.41122368 Ry Harris-Foulkes estimate = -1085.41122372 Ry estimated scf accuracy < 0.00000031 Ry iteration # 88 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 2.0 total cpu time spent up to now is 6305.9 secs total energy = -1085.41122373 Ry Harris-Foulkes estimate = -1085.41122370 Ry estimated scf accuracy < 0.00000008 Ry iteration # 89 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 2.0 total cpu time spent up to now is 6374.2 secs total energy = -1085.41122379 Ry Harris-Foulkes estimate = -1085.41122375 Ry estimated scf accuracy < 0.00000006 Ry iteration # 90 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 2.0 total cpu time spent up to now is 6444.7 secs total energy = -1085.41122380 Ry Harris-Foulkes estimate = -1085.41122383 Ry estimated scf accuracy < 0.00000024 Ry iteration # 91 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-11, avg # of iterations = 1.7 total cpu time spent up to now is 6500.6 secs total energy = -1085.41122385 Ry Harris-Foulkes estimate = -1085.41122381 Ry estimated scf accuracy < 0.00000004 Ry iteration # 92 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-11, avg # of iterations = 2.0 total cpu time spent up to now is 6570.7 secs total energy = -1085.41122390 Ry Harris-Foulkes estimate = -1085.41122387 Ry estimated scf accuracy < 0.00000014 Ry iteration # 93 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-11, avg # of iterations = 2.0 total cpu time spent up to now is 6641.3 secs total energy = -1085.41122389 Ry Harris-Foulkes estimate = -1085.41122393 Ry estimated scf accuracy < 0.00000005 Ry iteration # 94 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-11, avg # of iterations = 2.0 total cpu time spent up to now is 6702.3 secs total energy = -1085.41122391 Ry Harris-Foulkes estimate = -1085.41122390 Ry estimated scf accuracy < 0.00000004 Ry iteration # 95 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-11, avg # of iterations = 2.0 total cpu time spent up to now is 6760.1 secs total energy = -1085.41122394 Ry Harris-Foulkes estimate = -1085.41122392 Ry estimated scf accuracy < 0.00000002 Ry iteration # 96 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 3.0 total cpu time spent up to now is 6843.7 secs total energy = -1085.41122407 Ry Harris-Foulkes estimate = -1085.41122411 Ry estimated scf accuracy < 0.00000006 Ry iteration # 97 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 2.0 total cpu time spent up to now is 6913.8 secs total energy = -1085.41122392 Ry Harris-Foulkes estimate = -1085.41122409 Ry estimated scf accuracy < 0.00000019 Ry iteration # 98 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 3.0 total cpu time spent up to now is 6992.9 secs total energy = -1085.41122399 Ry Harris-Foulkes estimate = -1085.41122398 Ry estimated scf accuracy < 0.00000013 Ry iteration # 99 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 2.0 total cpu time spent up to now is 7060.9 secs total energy = -1085.41122398 Ry Harris-Foulkes estimate = -1085.41122400 Ry estimated scf accuracy < 0.00000003 Ry iteration #100 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 3.0 total cpu time spent up to now is 7148.1 secs total energy = -1085.41122392 Ry Harris-Foulkes estimate = -1085.41122422 Ry estimated scf accuracy < 0.00000014 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Ni5Sb2.save init_run : 60.88s CPU 33.40s WALL ( 1 calls) electrons : 11296.57s CPU 7111.35s WALL ( 1 calls) Called by init_run: wfcinit : 59.26s CPU 32.48s WALL ( 1 calls) potinit : 0.24s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 8878.12s CPU 5862.59s WALL ( 100 calls) sum_band : 2345.69s CPU 1209.55s WALL ( 100 calls) v_of_rho : 1.95s CPU 1.00s WALL ( 101 calls) v_h : 0.06s CPU 0.04s WALL ( 101 calls) v_xc : 1.90s CPU 0.96s WALL ( 101 calls) newd : 66.56s CPU 35.04s WALL ( 101 calls) mix_rho : 1.41s CPU 0.75s WALL ( 100 calls) Called by c_bands: init_us_2 : 26.35s CPU 14.07s WALL ( 18492 calls) cegterg : 8440.47s CPU 5637.72s WALL ( 9200 calls) Called by sum_band: sum_band:bec : 511.13s CPU 259.31s WALL ( 9200 calls) addusdens : 12.39s CPU 8.00s WALL ( 100 calls) Called by *egterg: h_psi : 5861.78s CPU 3524.15s WALL ( 30075 calls) s_psi : 775.42s CPU 536.71s WALL ( 30075 calls) g_psi : 6.47s CPU 4.78s WALL ( 20783 calls) cdiaghg : 1080.40s CPU 1000.95s WALL ( 29983 calls) cegterg:over : 212.59s CPU 211.92s WALL ( 20783 calls) cegterg:upda : 212.52s CPU 153.03s WALL ( 20783 calls) cegterg:last : 59.17s CPU 58.74s WALL ( 9218 calls) cdiaghg:chol : 63.64s CPU 61.34s WALL ( 29983 calls) cdiaghg:inve : 50.80s CPU 48.23s WALL ( 29983 calls) cdiaghg:para : 86.22s CPU 83.91s WALL ( 59966 calls) Called by h_psi: h_psi:vloc : 4344.79s CPU 2515.15s WALL ( 30075 calls) h_psi:vnl : 1503.63s CPU 1000.98s WALL ( 30075 calls) add_vuspsi : 869.01s CPU 569.61s WALL ( 30075 calls) General routines calbec : 975.41s CPU 604.93s WALL ( 39275 calls) fft : 3.15s CPU 1.70s WALL ( 3123 calls) ffts : 0.70s CPU 0.35s WALL ( 804 calls) fftw : 5394.76s CPU 3025.86s WALL (16956816 calls) interpolate : 1.35s CPU 0.70s WALL ( 804 calls) davcio : 0.10s CPU 0.66s WALL ( 110 calls) Parallel routines fft_scatter : 1890.16s CPU 1152.30s WALL (16960743 calls) PWSCF : 3h 9m CPU 1h59m WALL This run was terminated on: 6:23:58 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=