Program PWSCF v.5.4.0 starts on 28Mar2017 at 16: 5:22 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 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 109 32 9 6133 981 159 Max 110 33 10 6138 1004 164 Sum 7909 2337 699 441789 71527 11607 bravais-lattice index = 14 lattice parameter (alat) = 17.5900 a.u. unit-cell volume = 1593.4283 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 106.00 number of Kohn-Sham states= 128 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 17.589970 celldm(2)= 1.000000 celldm(3)= 0.590876 celldm(4)= 0.086738 celldm(5)= 0.086738 celldm(6)= 0.867461 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.867461 0.497505 0.000000 ) a(3) = ( 0.051252 0.013654 0.588491 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.743622 -0.046635 ) b(2) = ( 0.000000 2.010029 -0.046635 ) b(3) = ( 0.000000 0.000000 1.699262 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 1.00) V 13.00 50.94150 V( 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 0.3398524), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.6797047), wk = 0.0111111 k( 4) = ( 0.0000000 0.3350049 -0.0077726), wk = 0.0111111 k( 5) = ( 0.0000000 0.3350049 0.3320798), wk = 0.0111111 k( 6) = ( 0.0000000 0.3350049 0.6719322), wk = 0.0111111 k( 7) = ( 0.0000000 0.3350049 -0.6874773), wk = 0.0111111 k( 8) = ( 0.0000000 0.3350049 -0.3476249), wk = 0.0111111 k( 9) = ( 0.0000000 0.6700098 -0.0155451), wk = 0.0111111 k( 10) = ( 0.0000000 0.6700098 0.3243072), wk = 0.0111111 k( 11) = ( 0.0000000 0.6700098 0.6641596), wk = 0.0111111 k( 12) = ( 0.0000000 0.6700098 -0.6952499), wk = 0.0111111 k( 13) = ( 0.0000000 0.6700098 -0.3553975), wk = 0.0111111 k( 14) = ( 0.0000000 -1.0050147 0.0233177), wk = 0.0055556 k( 15) = ( 0.0000000 -1.0050147 0.3631701), wk = 0.0111111 k( 16) = ( 0.0000000 -1.0050147 0.7030224), wk = 0.0111111 k( 17) = ( 0.1666667 -0.2906037 -0.0077726), wk = 0.0111111 k( 18) = ( 0.1666667 -0.2906037 0.3320798), wk = 0.0111111 k( 19) = ( 0.1666667 -0.2906037 0.6719322), wk = 0.0111111 k( 20) = ( 0.1666667 -0.2906037 -0.6874773), wk = 0.0111111 k( 21) = ( 0.1666667 -0.2906037 -0.3476249), wk = 0.0111111 k( 22) = ( 0.1666667 0.0444012 -0.0155451), wk = 0.0111111 k( 23) = ( 0.1666667 0.0444012 0.3243072), wk = 0.0111111 k( 24) = ( 0.1666667 0.0444012 0.6641596), wk = 0.0111111 k( 25) = ( 0.1666667 0.0444012 -0.6952499), wk = 0.0111111 k( 26) = ( 0.1666667 0.0444012 -0.3553975), wk = 0.0111111 k( 27) = ( 0.1666667 0.3794061 -0.0233177), wk = 0.0111111 k( 28) = ( 0.1666667 0.3794061 0.3165347), wk = 0.0111111 k( 29) = ( 0.1666667 0.3794061 0.6563870), wk = 0.0111111 k( 30) = ( 0.1666667 0.3794061 -0.7030224), wk = 0.0111111 k( 31) = ( 0.1666667 0.3794061 -0.3631701), wk = 0.0111111 k( 32) = ( 0.1666667 -1.2956184 0.0155451), wk = 0.0111111 k( 33) = ( 0.1666667 -1.2956184 0.3553975), wk = 0.0111111 k( 34) = ( 0.1666667 -1.2956184 0.6952499), wk = 0.0111111 k( 35) = ( 0.1666667 -1.2956184 -0.6641596), wk = 0.0111111 k( 36) = ( 0.1666667 -1.2956184 -0.3243072), wk = 0.0111111 k( 37) = ( 0.1666667 -0.9606135 0.0077726), wk = 0.0111111 k( 38) = ( 0.1666667 -0.9606135 0.3476249), wk = 0.0111111 k( 39) = ( 0.1666667 -0.9606135 0.6874773), wk = 0.0111111 k( 40) = ( 0.1666667 -0.9606135 -0.6719322), wk = 0.0111111 k( 41) = ( 0.1666667 -0.9606135 -0.3320798), wk = 0.0111111 k( 42) = ( 0.1666667 -0.6256086 -0.0000000), wk = 0.0111111 k( 43) = ( 0.1666667 -0.6256086 0.3398524), wk = 0.0111111 k( 44) = ( 0.1666667 -0.6256086 0.6797047), wk = 0.0111111 k( 45) = ( 0.1666667 -0.6256086 -0.6797047), wk = 0.0111111 k( 46) = ( 0.1666667 -0.6256086 -0.3398524), wk = 0.0111111 k( 47) = ( 0.3333333 -0.5812074 -0.0155451), wk = 0.0111111 k( 48) = ( 0.3333333 -0.5812074 0.3243072), wk = 0.0111111 k( 49) = ( 0.3333333 -0.5812074 0.6641596), wk = 0.0111111 k( 50) = ( 0.3333333 -0.5812074 -0.6952499), wk = 0.0111111 k( 51) = ( 0.3333333 -0.5812074 -0.3553975), wk = 0.0111111 k( 52) = ( 0.3333333 -0.2462025 -0.0233177), wk = 0.0111111 k( 53) = ( 0.3333333 -0.2462025 0.3165347), wk = 0.0111111 k( 54) = ( 0.3333333 -0.2462025 0.6563870), wk = 0.0111111 k( 55) = ( 0.3333333 -0.2462025 -0.7030224), wk = 0.0111111 k( 56) = ( 0.3333333 -0.2462025 -0.3631701), wk = 0.0111111 k( 57) = ( 0.3333333 0.0888024 -0.0310903), wk = 0.0111111 k( 58) = ( 0.3333333 0.0888024 0.3087621), wk = 0.0111111 k( 59) = ( 0.3333333 0.0888024 0.6486145), wk = 0.0111111 k( 60) = ( 0.3333333 0.0888024 -0.7107950), wk = 0.0111111 k( 61) = ( 0.3333333 0.0888024 -0.3709426), wk = 0.0111111 k( 62) = ( 0.3333333 -1.5862221 0.0077726), wk = 0.0111111 k( 63) = ( 0.3333333 -1.5862221 0.3476249), wk = 0.0111111 k( 64) = ( 0.3333333 -1.5862221 0.6874773), wk = 0.0111111 k( 65) = ( 0.3333333 -1.5862221 -0.6719322), wk = 0.0111111 k( 66) = ( 0.3333333 -1.5862221 -0.3320798), wk = 0.0111111 k( 67) = ( 0.3333333 -1.2512172 -0.0000000), wk = 0.0111111 k( 68) = ( 0.3333333 -1.2512172 0.3398524), wk = 0.0111111 k( 69) = ( 0.3333333 -1.2512172 0.6797047), wk = 0.0111111 k( 70) = ( 0.3333333 -1.2512172 -0.6797047), wk = 0.0111111 k( 71) = ( 0.3333333 -1.2512172 -0.3398524), wk = 0.0111111 k( 72) = ( 0.3333333 -0.9162123 -0.0077726), wk = 0.0111111 k( 73) = ( 0.3333333 -0.9162123 0.3320798), wk = 0.0111111 k( 74) = ( 0.3333333 -0.9162123 0.6719322), wk = 0.0111111 k( 75) = ( 0.3333333 -0.9162123 -0.6874773), wk = 0.0111111 k( 76) = ( 0.3333333 -0.9162123 -0.3476249), wk = 0.0111111 k( 77) = ( -0.5000000 0.8718111 0.0233177), wk = 0.0055556 k( 78) = ( -0.5000000 0.8718111 0.3631701), wk = 0.0111111 k( 79) = ( -0.5000000 0.8718111 0.7030224), wk = 0.0111111 k( 80) = ( -0.5000000 1.2068160 0.0155451), wk = 0.0111111 k( 81) = ( -0.5000000 1.2068160 0.3553975), wk = 0.0111111 k( 82) = ( -0.5000000 1.2068160 0.6952499), wk = 0.0111111 k( 83) = ( -0.5000000 1.2068160 -0.6641596), wk = 0.0111111 k( 84) = ( -0.5000000 1.2068160 -0.3243072), wk = 0.0111111 k( 85) = ( -0.5000000 1.5418209 0.0077726), wk = 0.0111111 k( 86) = ( -0.5000000 1.5418209 0.3476249), wk = 0.0111111 k( 87) = ( -0.5000000 1.5418209 0.6874773), wk = 0.0111111 k( 88) = ( -0.5000000 1.5418209 -0.6719322), wk = 0.0111111 k( 89) = ( -0.5000000 1.5418209 -0.3320798), wk = 0.0111111 k( 90) = ( -0.5000000 -0.1332036 0.0466354), wk = 0.0055556 k( 91) = ( -0.5000000 -0.1332036 0.3864878), wk = 0.0111111 k( 92) = ( -0.5000000 -0.1332036 0.7263401), 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: 441789 G-vectors FFT dimensions: ( 144, 144, 90) Smooth grid: 71527 G-vectors FFT dimensions: ( 80, 80, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 256, 128) NL pseudopotentials 0.67 Mb ( 128, 344) Each V/rho on FFT grid 0.63 Mb ( 41472) Each G-vector array 0.05 Mb ( 6137) G-vector shells 0.05 Mb ( 6072) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.00 Mb ( 256, 512) Each subspace H/S matrix 0.11 Mb ( 85, 85) Each matrix 1.34 Mb ( 344, 2, 128) Arrays for rho mixing 5.06 Mb ( 41472, 8) Initial potential from superposition of free atoms starting charge 105.99583, renormalised to 106.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 39.7 secs per-process dynamical memory: 11.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 118.8 secs total energy = -691.96703073 Ry Harris-Foulkes estimate = -696.34911255 Ry estimated scf accuracy < 5.66965182 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-03, avg # of iterations = 4.2 total cpu time spent up to now is 237.1 secs total energy = -686.59292628 Ry Harris-Foulkes estimate = -701.02892306 Ry estimated scf accuracy < 55.61690434 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-03, avg # of iterations = 6.0 total cpu time spent up to now is 369.5 secs total energy = -694.35877957 Ry Harris-Foulkes estimate = -697.24315443 Ry estimated scf accuracy < 10.50709100 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-03, avg # of iterations = 3.7 total cpu time spent up to now is 445.8 secs total energy = -694.89828944 Ry Harris-Foulkes estimate = -695.15037960 Ry estimated scf accuracy < 2.12765000 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-03, avg # of iterations = 7.2 total cpu time spent up to now is 572.5 secs total energy = -695.26695249 Ry Harris-Foulkes estimate = -695.31015702 Ry estimated scf accuracy < 0.21804149 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 3.5 negative rho (up, down): 7.062E-04 0.000E+00 total cpu time spent up to now is 656.4 secs total energy = -695.26337577 Ry Harris-Foulkes estimate = -695.29209824 Ry estimated scf accuracy < 0.11855183 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 2.7 negative rho (up, down): 2.224E-03 0.000E+00 total cpu time spent up to now is 735.1 secs total energy = -695.27223248 Ry Harris-Foulkes estimate = -695.28010504 Ry estimated scf accuracy < 0.04731619 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-05, avg # of iterations = 6.3 negative rho (up, down): 5.508E-03 0.000E+00 total cpu time spent up to now is 845.9 secs total energy = -695.27773339 Ry Harris-Foulkes estimate = -695.28125137 Ry estimated scf accuracy < 0.01573618 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.48E-05, avg # of iterations = 4.0 negative rho (up, down): 1.343E-02 0.000E+00 total cpu time spent up to now is 931.1 secs total energy = -695.27897900 Ry Harris-Foulkes estimate = -695.27964172 Ry estimated scf accuracy < 0.00378381 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-06, avg # of iterations = 6.1 negative rho (up, down): 1.499E-02 0.000E+00 total cpu time spent up to now is 1072.7 secs total energy = -695.28101215 Ry Harris-Foulkes estimate = -695.28087094 Ry estimated scf accuracy < 0.00148667 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 1.0 negative rho (up, down): 4.844E-03 0.000E+00 total cpu time spent up to now is 1144.1 secs total energy = -695.27850329 Ry Harris-Foulkes estimate = -695.28103030 Ry estimated scf accuracy < 0.00137797 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 2.0 negative rho (up, down): 9.140E-04 0.000E+00 total cpu time spent up to now is 1234.2 secs total energy = -695.27551383 Ry Harris-Foulkes estimate = -695.27933080 Ry estimated scf accuracy < 0.00074963 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-07, avg # of iterations = 3.0 negative rho (up, down): 4.466E-04 0.000E+00 total cpu time spent up to now is 1332.3 secs total energy = -695.27484927 Ry Harris-Foulkes estimate = -695.27754406 Ry estimated scf accuracy < 0.00020244 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-07, avg # of iterations = 3.2 negative rho (up, down): 5.598E-04 0.000E+00 total cpu time spent up to now is 1451.3 secs total energy = -695.27655702 Ry Harris-Foulkes estimate = -695.27670656 Ry estimated scf accuracy < 0.00009825 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.27E-08, avg # of iterations = 2.4 negative rho (up, down): 5.776E-04 0.000E+00 total cpu time spent up to now is 1540.5 secs total energy = -695.27681412 Ry Harris-Foulkes estimate = -695.27675040 Ry estimated scf accuracy < 0.00007082 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-08, avg # of iterations = 1.2 negative rho (up, down): 9.520E-04 0.000E+00 total cpu time spent up to now is 1611.3 secs total energy = -695.27686766 Ry Harris-Foulkes estimate = -695.27681691 Ry estimated scf accuracy < 0.00007124 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-08, avg # of iterations = 2.0 negative rho (up, down): 1.109E-03 0.000E+00 total cpu time spent up to now is 1705.4 secs total energy = -695.27695895 Ry Harris-Foulkes estimate = -695.27691649 Ry estimated scf accuracy < 0.00007991 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-08, avg # of iterations = 2.0 negative rho (up, down): 1.118E-03 0.000E+00 total cpu time spent up to now is 1778.2 secs total energy = -695.27690752 Ry Harris-Foulkes estimate = -695.27696222 Ry estimated scf accuracy < 0.00007766 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-08, avg # of iterations = 3.0 negative rho (up, down): 8.536E-04 0.000E+00 total cpu time spent up to now is 1886.1 secs total energy = -695.27617918 Ry Harris-Foulkes estimate = -695.27720172 Ry estimated scf accuracy < 0.00006784 Ry iteration # 20 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-08, avg # of iterations = 3.0 negative rho (up, down): 9.341E-04 0.000E+00 total cpu time spent up to now is 2005.9 secs total energy = -695.27639507 Ry Harris-Foulkes estimate = -695.27675718 Ry estimated scf accuracy < 0.00007222 Ry iteration # 21 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-08, avg # of iterations = 3.0 negative rho (up, down): 5.109E-04 0.000E+00 total cpu time spent up to now is 2101.8 secs total energy = -695.27626041 Ry Harris-Foulkes estimate = -695.27654641 Ry estimated scf accuracy < 0.00007337 Ry iteration # 22 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-08, avg # of iterations = 3.0 negative rho (up, down): 5.383E-04 0.000E+00 total cpu time spent up to now is 2202.7 secs total energy = -695.27590789 Ry Harris-Foulkes estimate = -695.27647460 Ry estimated scf accuracy < 0.00005071 Ry iteration # 23 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-08, avg # of iterations = 3.0 negative rho (up, down): 6.616E-04 0.000E+00 total cpu time spent up to now is 2311.6 secs total energy = -695.27620284 Ry Harris-Foulkes estimate = -695.27618335 Ry estimated scf accuracy < 0.00004385 Ry iteration # 24 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-08, avg # of iterations = 2.0 negative rho (up, down): 1.187E-03 0.000E+00 total cpu time spent up to now is 2399.6 secs total energy = -695.27635640 Ry Harris-Foulkes estimate = -695.27623029 Ry estimated scf accuracy < 0.00004044 Ry iteration # 25 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-08, avg # of iterations = 3.0 negative rho (up, down): 7.599E-03 0.000E+00 total cpu time spent up to now is 2505.7 secs total energy = -695.27612877 Ry Harris-Foulkes estimate = -695.27649278 Ry estimated scf accuracy < 0.00003925 Ry iteration # 26 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 4.0 negative rho (up, down): 1.570E-03 0.000E+00 total cpu time spent up to now is 2630.9 secs total energy = -695.27572551 Ry Harris-Foulkes estimate = -695.27731470 Ry estimated scf accuracy < 0.00004568 Ry iteration # 27 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 4.0 negative rho (up, down): 7.729E-04 0.000E+00 total cpu time spent up to now is 2756.3 secs total energy = -695.27590363 Ry Harris-Foulkes estimate = -695.27660129 Ry estimated scf accuracy < 0.00005602 Ry iteration # 28 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 3.1 negative rho (up, down): 2.260E-02 0.000E+00 total cpu time spent up to now is 2873.5 secs total energy = -695.26914660 Ry Harris-Foulkes estimate = -695.27621422 Ry estimated scf accuracy < 0.00004969 Ry iteration # 29 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 4.0 negative rho (up, down): 1.826E-02 0.000E+00 total cpu time spent up to now is 3009.6 secs total energy = -695.27493432 Ry Harris-Foulkes estimate = -695.27464562 Ry estimated scf accuracy < 0.00006086 Ry iteration # 30 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 3.0 negative rho (up, down): 1.638E-02 0.000E+00 total cpu time spent up to now is 3117.9 secs total energy = -695.27461335 Ry Harris-Foulkes estimate = -695.27500700 Ry estimated scf accuracy < 0.00006211 Ry iteration # 31 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 3.0 negative rho (up, down): 1.910E-02 0.000E+00 total cpu time spent up to now is 3227.7 secs total energy = -695.27461108 Ry Harris-Foulkes estimate = -695.27478526 Ry estimated scf accuracy < 0.00005307 Ry iteration # 32 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 3.0 negative rho (up, down): 8.642E-03 0.000E+00 total cpu time spent up to now is 3325.3 secs total energy = -695.27466430 Ry Harris-Foulkes estimate = -695.27466882 Ry estimated scf accuracy < 0.00004549 Ry iteration # 33 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 3.0 negative rho (up, down): 1.593E-03 0.000E+00 total cpu time spent up to now is 3437.2 secs total energy = -695.27474844 Ry Harris-Foulkes estimate = -695.27511728 Ry estimated scf accuracy < 0.00004446 Ry iteration # 34 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 3.2 negative rho (up, down): 2.506E-03 0.000E+00 total cpu time spent up to now is 3551.1 secs total energy = -695.27507083 Ry Harris-Foulkes estimate = -695.27549522 Ry estimated scf accuracy < 0.00004798 Ry iteration # 35 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 3.0 negative rho (up, down): 2.466E-03 0.000E+00 total cpu time spent up to now is 3660.3 secs total energy = -695.27532717 Ry Harris-Foulkes estimate = -695.27528593 Ry estimated scf accuracy < 0.00005885 Ry iteration # 36 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 2.0 negative rho (up, down): 1.396E-02 0.000E+00 total cpu time spent up to now is 3745.3 secs total energy = -695.27356902 Ry Harris-Foulkes estimate = -695.27533610 Ry estimated scf accuracy < 0.00004974 Ry iteration # 37 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 3.5 negative rho (up, down): 1.182E-02 0.000E+00 total cpu time spent up to now is 3866.5 secs total energy = -695.27464093 Ry Harris-Foulkes estimate = -695.27452365 Ry estimated scf accuracy < 0.00004202 Ry iteration # 38 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 2.0 negative rho (up, down): 1.192E-02 0.000E+00 total cpu time spent up to now is 3957.0 secs total energy = -695.27466021 Ry Harris-Foulkes estimate = -695.27465882 Ry estimated scf accuracy < 0.00004323 Ry iteration # 39 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 1.0 negative rho (up, down): 1.515E-02 0.000E+00 total cpu time spent up to now is 4025.0 secs total energy = -695.27454653 Ry Harris-Foulkes estimate = -695.27466095 Ry estimated scf accuracy < 0.00004304 Ry iteration # 40 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 2.0 negative rho (up, down): 2.794E-02 0.000E+00 total cpu time spent up to now is 4113.7 secs total energy = -695.27358090 Ry Harris-Foulkes estimate = -695.27458712 Ry estimated scf accuracy < 0.00004108 Ry iteration # 41 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 3.1 negative rho (up, down): 1.431E-02 0.000E+00 total cpu time spent up to now is 4227.1 secs total energy = -695.27385110 Ry Harris-Foulkes estimate = -695.27407760 Ry estimated scf accuracy < 0.00003482 Ry iteration # 42 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-08, avg # of iterations = 3.9 negative rho (up, down): 2.708E-02 0.000E+00 total cpu time spent up to now is 4345.9 secs total energy = -695.27371708 Ry Harris-Foulkes estimate = -695.27477249 Ry estimated scf accuracy < 0.00004986 Ry iteration # 43 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-08, avg # of iterations = 3.1 negative rho (up, down): 2.261E-02 0.000E+00 total cpu time spent up to now is 4461.7 secs total energy = -695.27438856 Ry Harris-Foulkes estimate = -695.27428248 Ry estimated scf accuracy < 0.00004330 Ry iteration # 44 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-08, avg # of iterations = 3.0 negative rho (up, down): 3.263E-02 0.000E+00 total cpu time spent up to now is 4556.2 secs total energy = -695.27366517 Ry Harris-Foulkes estimate = -695.27445528 Ry estimated scf accuracy < 0.00004524 Ry iteration # 45 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-08, avg # of iterations = 3.0 negative rho (up, down): 7.372E-02 0.000E+00 total cpu time spent up to now is 4665.9 secs total energy = -695.27000702 Ry Harris-Foulkes estimate = -695.27404238 Ry estimated scf accuracy < 0.00003957 Ry iteration # 46 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-08, avg # of iterations = 4.0 negative rho (up, down): 3.067E-02 0.000E+00 total cpu time spent up to now is 4796.9 secs total energy = -695.27110145 Ry Harris-Foulkes estimate = -695.27341268 Ry estimated scf accuracy < 0.00002970 Ry iteration # 47 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-08, avg # of iterations = 4.0 negative rho (up, down): 3.177E-02 0.000E+00 total cpu time spent up to now is 4926.2 secs total energy = -695.27385629 Ry Harris-Foulkes estimate = -695.27391653 Ry estimated scf accuracy < 0.00003898 Ry iteration # 48 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-08, avg # of iterations = 3.0 negative rho (up, down): 3.740E-02 0.000E+00 total cpu time spent up to now is 5022.4 secs total energy = -695.27374565 Ry Harris-Foulkes estimate = -695.27389009 Ry estimated scf accuracy < 0.00003478 Ry iteration # 49 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-08, avg # of iterations = 3.0 negative rho (up, down): 3.145E-02 0.000E+00 total cpu time spent up to now is 5123.5 secs total energy = -695.27389284 Ry Harris-Foulkes estimate = -695.27383876 Ry estimated scf accuracy < 0.00003173 Ry iteration # 50 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-08, avg # of iterations = 3.0 negative rho (up, down): 3.063E-02 0.000E+00 total cpu time spent up to now is 5227.8 secs total energy = -695.27399057 Ry Harris-Foulkes estimate = -695.27398060 Ry estimated scf accuracy < 0.00003689 Ry iteration # 51 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-08, avg # of iterations = 2.4 negative rho (up, down): 4.058E-02 0.000E+00 total cpu time spent up to now is 5318.5 secs total energy = -695.27360910 Ry Harris-Foulkes estimate = -695.27401082 Ry estimated scf accuracy < 0.00003817 Ry iteration # 52 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-08, avg # of iterations = 3.0 negative rho (up, down): 6.066E-02 0.000E+00 total cpu time spent up to now is 5421.7 secs total energy = -695.27286389 Ry Harris-Foulkes estimate = -695.27378664 Ry estimated scf accuracy < 0.00003146 Ry iteration # 53 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-08, avg # of iterations = 4.0 negative rho (up, down): 5.553E-02 0.000E+00 total cpu time spent up to now is 5548.8 secs total energy = -695.27354908 Ry Harris-Foulkes estimate = -695.27351813 Ry estimated scf accuracy < 0.00001736 Ry iteration # 54 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 3.0 negative rho (up, down): 5.232E-02 0.000E+00 total cpu time spent up to now is 5645.5 secs total energy = -695.27335723 Ry Harris-Foulkes estimate = -695.27358522 Ry estimated scf accuracy < 0.00001931 Ry iteration # 55 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 3.1 negative rho (up, down): 5.535E-02 0.000E+00 total cpu time spent up to now is 5760.0 secs total energy = -695.27342033 Ry Harris-Foulkes estimate = -695.27350493 Ry estimated scf accuracy < 0.00001438 Ry iteration # 56 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 3.0 negative rho (up, down): 6.226E-02 0.000E+00 total cpu time spent up to now is 5866.1 secs total energy = -695.27324241 Ry Harris-Foulkes estimate = -695.27345613 Ry estimated scf accuracy < 0.00001355 Ry iteration # 57 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 3.4 negative rho (up, down): 7.232E-02 0.000E+00 total cpu time spent up to now is 5980.1 secs total energy = -695.27320658 Ry Harris-Foulkes estimate = -695.27338007 Ry estimated scf accuracy < 0.00000847 Ry iteration # 58 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.99E-09, avg # of iterations = 4.0 negative rho (up, down): 6.614E-02 0.000E+00 total cpu time spent up to now is 6106.1 secs total energy = -695.27332894 Ry Harris-Foulkes estimate = -695.27337426 Ry estimated scf accuracy < 0.00001192 Ry iteration # 59 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.99E-09, avg # of iterations = 3.0 negative rho (up, down): 6.904E-02 0.000E+00 total cpu time spent up to now is 6211.4 secs total energy = -695.27333975 Ry Harris-Foulkes estimate = -695.27338449 Ry estimated scf accuracy < 0.00000595 Ry iteration # 60 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-09, avg # of iterations = 3.0 negative rho (up, down): 6.747E-02 0.000E+00 total cpu time spent up to now is 6324.9 secs total energy = -695.27330387 Ry Harris-Foulkes estimate = -695.27336132 Ry estimated scf accuracy < 0.00000628 Ry iteration # 61 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-09, avg # of iterations = 3.1 negative rho (up, down): 6.491E-02 0.000E+00 total cpu time spent up to now is 6434.1 secs total energy = -695.27324744 Ry Harris-Foulkes estimate = -695.27333196 Ry estimated scf accuracy < 0.00000585 Ry iteration # 62 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-09, avg # of iterations = 4.0 negative rho (up, down): 7.057E-02 0.000E+00 total cpu time spent up to now is 6559.3 secs total energy = -695.27328121 Ry Harris-Foulkes estimate = -695.27331437 Ry estimated scf accuracy < 0.00000798 Ry iteration # 63 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-09, avg # of iterations = 3.9 negative rho (up, down): 7.005E-02 0.000E+00 total cpu time spent up to now is 6676.1 secs total energy = -695.27332014 Ry Harris-Foulkes estimate = -695.27331988 Ry estimated scf accuracy < 0.00000299 Ry iteration # 64 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-09, avg # of iterations = 2.7 negative rho (up, down): 7.068E-02 0.000E+00 total cpu time spent up to now is 6768.3 secs total energy = -695.27331589 Ry Harris-Foulkes estimate = -695.27332198 Ry estimated scf accuracy < 0.00000286 Ry iteration # 65 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-09, avg # of iterations = 3.0 negative rho (up, down): 6.977E-02 0.000E+00 total cpu time spent up to now is 6872.9 secs total energy = -695.27330599 Ry Harris-Foulkes estimate = -695.27331922 Ry estimated scf accuracy < 0.00000322 Ry iteration # 66 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-09, avg # of iterations = 3.0 negative rho (up, down): 7.150E-02 0.000E+00 total cpu time spent up to now is 6975.6 secs total energy = -695.27331040 Ry Harris-Foulkes estimate = -695.27331210 Ry estimated scf accuracy < 0.00000244 Ry iteration # 67 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-09, avg # of iterations = 3.0 negative rho (up, down): 7.085E-02 0.000E+00 total cpu time spent up to now is 7082.5 secs total energy = -695.27331396 Ry Harris-Foulkes estimate = -695.27331483 Ry estimated scf accuracy < 0.00000282 Ry iteration # 68 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-09, avg # of iterations = 2.3 negative rho (up, down): 6.990E-02 0.000E+00 total cpu time spent up to now is 7170.7 secs total energy = -695.27331283 Ry Harris-Foulkes estimate = -695.27331518 Ry estimated scf accuracy < 0.00000264 Ry iteration # 69 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-09, avg # of iterations = 3.0 negative rho (up, down): 7.051E-02 0.000E+00 total cpu time spent up to now is 7268.4 secs total energy = -695.27330925 Ry Harris-Foulkes estimate = -695.27331569 Ry estimated scf accuracy < 0.00000354 Ry iteration # 70 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-09, avg # of iterations = 3.0 negative rho (up, down): 6.962E-02 0.000E+00 total cpu time spent up to now is 7371.7 secs total energy = -695.27330325 Ry Harris-Foulkes estimate = -695.27331213 Ry estimated scf accuracy < 0.00000230 Ry iteration # 71 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-09, avg # of iterations = 3.0 negative rho (up, down): 6.842E-02 0.000E+00 total cpu time spent up to now is 7473.1 secs total energy = -695.27330144 Ry Harris-Foulkes estimate = -695.27330715 Ry estimated scf accuracy < 0.00000202 Ry iteration # 72 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 3.0 negative rho (up, down): 6.653E-02 0.000E+00 total cpu time spent up to now is 7580.3 secs total energy = -695.27330326 Ry Harris-Foulkes estimate = -695.27330555 Ry estimated scf accuracy < 0.00000149 Ry iteration # 73 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 3.2 negative rho (up, down): 6.715E-02 0.000E+00 total cpu time spent up to now is 7686.3 secs total energy = -695.27330968 Ry Harris-Foulkes estimate = -695.27331063 Ry estimated scf accuracy < 0.00000217 Ry iteration # 74 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 3.0 negative rho (up, down): 6.707E-02 0.000E+00 total cpu time spent up to now is 7782.5 secs total energy = -695.27330562 Ry Harris-Foulkes estimate = -695.27331099 Ry estimated scf accuracy < 0.00000175 Ry iteration # 75 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 3.0 negative rho (up, down): 6.695E-02 0.000E+00 total cpu time spent up to now is 7888.5 secs total energy = -695.27330520 Ry Harris-Foulkes estimate = -695.27330908 Ry estimated scf accuracy < 0.00000179 Ry iteration # 76 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 3.0 negative rho (up, down): 6.729E-02 0.000E+00 total cpu time spent up to now is 7994.2 secs total energy = -695.27330865 Ry Harris-Foulkes estimate = -695.27330884 Ry estimated scf accuracy < 0.00000144 Ry iteration # 77 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 2.0 negative rho (up, down): 6.748E-02 0.000E+00 total cpu time spent up to now is 8082.4 secs total energy = -695.27330894 Ry Harris-Foulkes estimate = -695.27330888 Ry estimated scf accuracy < 0.00000143 Ry iteration # 78 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 2.0 negative rho (up, down): 6.770E-02 0.000E+00 total cpu time spent up to now is 8161.7 secs total energy = -695.27330867 Ry Harris-Foulkes estimate = -695.27330907 Ry estimated scf accuracy < 0.00000141 Ry iteration # 79 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 2.0 negative rho (up, down): 6.830E-02 0.000E+00 total cpu time spent up to now is 8245.9 secs total energy = -695.27330768 Ry Harris-Foulkes estimate = -695.27330902 Ry estimated scf accuracy < 0.00000141 Ry iteration # 80 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 3.0 negative rho (up, down): 6.767E-02 0.000E+00 total cpu time spent up to now is 8355.3 secs total energy = -695.27330913 Ry Harris-Foulkes estimate = -695.27331093 Ry estimated scf accuracy < 0.00000146 Ry iteration # 81 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 3.0 negative rho (up, down): 6.712E-02 0.000E+00 total cpu time spent up to now is 8452.9 secs total energy = -695.27331315 Ry Harris-Foulkes estimate = -695.27331065 Ry estimated scf accuracy < 0.00000175 Ry iteration # 82 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 3.0 negative rho (up, down): 6.692E-02 0.000E+00 total cpu time spent up to now is 8560.0 secs total energy = -695.27331580 Ry Harris-Foulkes estimate = -695.27331530 Ry estimated scf accuracy < 0.00000226 Ry iteration # 83 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 3.0 negative rho (up, down): 6.738E-02 0.000E+00 total cpu time spent up to now is 8658.3 secs total energy = -695.27331273 Ry Harris-Foulkes estimate = -695.27331690 Ry estimated scf accuracy < 0.00000180 Ry iteration # 84 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 3.0 negative rho (up, down): 6.928E-02 0.000E+00 total cpu time spent up to now is 8750.4 secs total energy = -695.27315195 Ry Harris-Foulkes estimate = -695.27331385 Ry estimated scf accuracy < 0.00000199 Ry iteration # 85 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 4.0 negative rho (up, down): 6.933E-02 0.000E+00 total cpu time spent up to now is 8884.8 secs total energy = -695.27328846 Ry Harris-Foulkes estimate = -695.27328480 Ry estimated scf accuracy < 0.00000026 Ry iteration # 86 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 3.0 negative rho (up, down): 6.976E-02 0.000E+00 total cpu time spent up to now is 8989.9 secs total energy = -695.27328909 Ry Harris-Foulkes estimate = -695.27328871 Ry estimated scf accuracy < 0.00000026 Ry iteration # 87 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 3.0 negative rho (up, down): 6.928E-02 0.000E+00 total cpu time spent up to now is 9100.2 secs total energy = -695.27328960 Ry Harris-Foulkes estimate = -695.27328973 Ry estimated scf accuracy < 0.00000027 Ry iteration # 88 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 3.0 negative rho (up, down): 6.922E-02 0.000E+00 total cpu time spent up to now is 9207.3 secs total energy = -695.27329015 Ry Harris-Foulkes estimate = -695.27329019 Ry estimated scf accuracy < 0.00000035 Ry iteration # 89 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 2.0 negative rho (up, down): 6.945E-02 0.000E+00 total cpu time spent up to now is 9293.3 secs total energy = -695.27328988 Ry Harris-Foulkes estimate = -695.27329022 Ry estimated scf accuracy < 0.00000033 Ry iteration # 90 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 2.0 negative rho (up, down): 6.919E-02 0.000E+00 total cpu time spent up to now is 9382.8 secs total energy = -695.27328327 Ry Harris-Foulkes estimate = -695.27328999 Ry estimated scf accuracy < 0.00000035 Ry iteration # 91 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 3.9 negative rho (up, down): 6.909E-02 0.000E+00 total cpu time spent up to now is 9502.9 secs total energy = -695.27328516 Ry Harris-Foulkes estimate = -695.27328748 Ry estimated scf accuracy < 0.00000028 Ry iteration # 92 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-10, avg # of iterations = 3.0 negative rho (up, down): 6.904E-02 0.000E+00 total cpu time spent up to now is 9613.0 secs total energy = -695.27328713 Ry Harris-Foulkes estimate = -695.27328697 Ry estimated scf accuracy < 0.00000007 Ry iteration # 93 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-11, avg # of iterations = 3.0 negative rho (up, down): 6.914E-02 0.000E+00 total cpu time spent up to now is 9714.3 secs total energy = -695.27328696 Ry Harris-Foulkes estimate = -695.27328720 Ry estimated scf accuracy < 0.00000007 Ry iteration # 94 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-11, avg # of iterations = 3.0 negative rho (up, down): 6.928E-02 0.000E+00 total cpu time spent up to now is 9814.7 secs total energy = -695.27328637 Ry Harris-Foulkes estimate = -695.27328706 Ry estimated scf accuracy < 0.00000007 Ry iteration # 95 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-11, avg # of iterations = 3.7 negative rho (up, down): 6.928E-02 0.000E+00 total cpu time spent up to now is 9933.5 secs total energy = -695.27328713 Ry Harris-Foulkes estimate = -695.27328708 Ry estimated scf accuracy < 0.00000007 Ry iteration # 96 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-11, avg # of iterations = 1.6 negative rho (up, down): 6.908E-02 0.000E+00 total cpu time spent up to now is 10003.8 secs total energy = -695.27328701 Ry Harris-Foulkes estimate = -695.27328713 Ry estimated scf accuracy < 0.00000007 Ry iteration # 97 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-11, avg # of iterations = 3.0 negative rho (up, down): 6.911E-02 0.000E+00 total cpu time spent up to now is 10101.2 secs total energy = -695.27328589 Ry Harris-Foulkes estimate = -695.27328711 Ry estimated scf accuracy < 0.00000007 Ry iteration # 98 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-11, avg # of iterations = 3.3 negative rho (up, down): 6.901E-02 0.000E+00 total cpu time spent up to now is 10216.5 secs total energy = -695.27328651 Ry Harris-Foulkes estimate = -695.27328659 Ry estimated scf accuracy < 0.00000005 Ry iteration # 99 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-11, avg # of iterations = 3.3 negative rho (up, down): 6.893E-02 0.000E+00 total cpu time spent up to now is 10324.2 secs total energy = -695.27328657 Ry Harris-Foulkes estimate = -695.27328670 Ry estimated scf accuracy < 0.00000007 Ry iteration #100 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-11, avg # of iterations = 3.0 negative rho (up, down): 6.893E-02 0.000E+00 total cpu time spent up to now is 10434.5 secs total energy = -695.27328664 Ry Harris-Foulkes estimate = -695.27328667 Ry estimated scf accuracy < 0.00000003 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file VSb2O5.save init_run : 56.70s CPU 31.74s WALL ( 1 calls) electrons : 15101.28s CPU 10395.10s WALL ( 1 calls) Called by init_run: wfcinit : 53.27s CPU 29.43s WALL ( 1 calls) potinit : 0.47s CPU 0.39s WALL ( 1 calls) Called by electrons: c_bands : 11566.03s CPU 8544.25s WALL ( 100 calls) sum_band : 3451.70s CPU 1802.18s WALL ( 100 calls) v_of_rho : 9.12s CPU 4.74s WALL ( 101 calls) v_h : 1.16s CPU 0.61s WALL ( 101 calls) v_xc : 7.96s CPU 4.13s WALL ( 101 calls) newd : 64.70s CPU 38.79s WALL ( 101 calls) mix_rho : 5.40s CPU 2.79s WALL ( 100 calls) Called by c_bands: init_us_2 : 14.71s CPU 7.66s WALL ( 18492 calls) cegterg : 11371.35s CPU 8439.78s WALL ( 9200 calls) Called by sum_band: sum_band:bec : 253.19s CPU 128.58s WALL ( 9200 calls) addusdens : 40.18s CPU 26.96s WALL ( 100 calls) Called by *egterg: h_psi : 8281.07s CPU 5661.29s WALL ( 37836 calls) s_psi : 400.72s CPU 304.59s WALL ( 37836 calls) g_psi : 4.48s CPU 3.82s WALL ( 28544 calls) cdiaghg : 1939.86s CPU 1821.84s WALL ( 37744 calls) cegterg:over : 287.08s CPU 286.56s WALL ( 28544 calls) cegterg:upda : 206.76s CPU 170.18s WALL ( 28544 calls) cegterg:last : 59.25s CPU 58.63s WALL ( 9534 calls) cdiaghg:chol : 69.40s CPU 68.06s WALL ( 37744 calls) cdiaghg:inve : 50.46s CPU 50.73s WALL ( 37744 calls) cdiaghg:para : 134.78s CPU 129.25s WALL ( 75488 calls) Called by h_psi: h_psi:vloc : 7451.97s CPU 5047.70s WALL ( 37836 calls) h_psi:vnl : 818.00s CPU 606.54s WALL ( 37836 calls) add_vuspsi : 424.52s CPU 308.98s WALL ( 37836 calls) General routines calbec : 614.17s CPU 410.12s WALL ( 47036 calls) fft : 20.69s CPU 10.85s WALL ( 3123 calls) ffts : 1.26s CPU 0.64s WALL ( 804 calls) fftw : 8943.32s CPU 5713.76s WALL (16653076 calls) interpolate : 5.75s CPU 3.06s WALL ( 804 calls) davcio : 0.05s CPU 0.78s WALL ( 110 calls) Parallel routines fft_scatter : 5714.54s CPU 3917.79s WALL (16657003 calls) PWSCF : 4h12m CPU 2h53m WALL This run was terminated on: 18:59:20 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=