Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 42 12 2802 1225 199 Max 75 43 13 2805 1252 204 Sum 2691 1547 465 100919 44647 7265 bravais-lattice index = 14 lattice parameter (alat) = 12.2779 a.u. unit-cell volume = 1025.1924 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.277934 celldm(2)= 1.000000 celldm(3)= 0.828510 celldm(4)= 0.233963 celldm(5)= 0.233963 celldm(6)= 0.722994 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.722994 0.690855 0.000000 ) a(3) = ( 0.193841 0.077723 0.801757 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.046521 -0.140320 ) b(2) = ( 0.000000 1.447483 -0.140320 ) b(3) = ( 0.000000 0.000000 1.247261 ) 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 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 0.2494521), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4989043), wk = 0.0111111 k( 4) = ( 0.0000000 0.2412471 -0.0233866), wk = 0.0111111 k( 5) = ( 0.0000000 0.2412471 0.2260655), wk = 0.0111111 k( 6) = ( 0.0000000 0.2412471 0.4755177), wk = 0.0111111 k( 7) = ( 0.0000000 0.2412471 -0.5222909), wk = 0.0111111 k( 8) = ( 0.0000000 0.2412471 -0.2728387), wk = 0.0111111 k( 9) = ( 0.0000000 0.4824942 -0.0467732), wk = 0.0111111 k( 10) = ( 0.0000000 0.4824942 0.2026789), wk = 0.0111111 k( 11) = ( 0.0000000 0.4824942 0.4521311), wk = 0.0111111 k( 12) = ( 0.0000000 0.4824942 -0.5456775), wk = 0.0111111 k( 13) = ( 0.0000000 0.4824942 -0.2962253), wk = 0.0111111 k( 14) = ( 0.0000000 -0.7237413 0.0701598), wk = 0.0055556 k( 15) = ( 0.0000000 -0.7237413 0.3196119), wk = 0.0111111 k( 16) = ( 0.0000000 -0.7237413 0.5690641), wk = 0.0111111 k( 17) = ( 0.1666667 -0.1744201 -0.0233866), wk = 0.0111111 k( 18) = ( 0.1666667 -0.1744201 0.2260655), wk = 0.0111111 k( 19) = ( 0.1666667 -0.1744201 0.4755177), wk = 0.0111111 k( 20) = ( 0.1666667 -0.1744201 -0.5222909), wk = 0.0111111 k( 21) = ( 0.1666667 -0.1744201 -0.2728387), wk = 0.0111111 k( 22) = ( 0.1666667 0.0668270 -0.0467732), wk = 0.0111111 k( 23) = ( 0.1666667 0.0668270 0.2026789), wk = 0.0111111 k( 24) = ( 0.1666667 0.0668270 0.4521311), wk = 0.0111111 k( 25) = ( 0.1666667 0.0668270 -0.5456775), wk = 0.0111111 k( 26) = ( 0.1666667 0.0668270 -0.2962253), wk = 0.0111111 k( 27) = ( 0.1666667 0.3080741 -0.0701598), wk = 0.0111111 k( 28) = ( 0.1666667 0.3080741 0.1792923), wk = 0.0111111 k( 29) = ( 0.1666667 0.3080741 0.4287445), wk = 0.0111111 k( 30) = ( 0.1666667 0.3080741 -0.5690641), wk = 0.0111111 k( 31) = ( 0.1666667 0.3080741 -0.3196119), wk = 0.0111111 k( 32) = ( 0.1666667 -0.8981614 0.0467732), wk = 0.0111111 k( 33) = ( 0.1666667 -0.8981614 0.2962253), wk = 0.0111111 k( 34) = ( 0.1666667 -0.8981614 0.5456775), wk = 0.0111111 k( 35) = ( 0.1666667 -0.8981614 -0.4521311), wk = 0.0111111 k( 36) = ( 0.1666667 -0.8981614 -0.2026789), wk = 0.0111111 k( 37) = ( 0.1666667 -0.6569143 0.0233866), wk = 0.0111111 k( 38) = ( 0.1666667 -0.6569143 0.2728387), wk = 0.0111111 k( 39) = ( 0.1666667 -0.6569143 0.5222909), wk = 0.0111111 k( 40) = ( 0.1666667 -0.6569143 -0.4755177), wk = 0.0111111 k( 41) = ( 0.1666667 -0.6569143 -0.2260655), wk = 0.0111111 k( 42) = ( 0.1666667 -0.4156672 0.0000000), wk = 0.0111111 k( 43) = ( 0.1666667 -0.4156672 0.2494521), wk = 0.0111111 k( 44) = ( 0.1666667 -0.4156672 0.4989043), wk = 0.0111111 k( 45) = ( 0.1666667 -0.4156672 -0.4989043), wk = 0.0111111 k( 46) = ( 0.1666667 -0.4156672 -0.2494521), wk = 0.0111111 k( 47) = ( 0.3333333 -0.3488403 -0.0467732), wk = 0.0111111 k( 48) = ( 0.3333333 -0.3488403 0.2026789), wk = 0.0111111 k( 49) = ( 0.3333333 -0.3488403 0.4521311), wk = 0.0111111 k( 50) = ( 0.3333333 -0.3488403 -0.5456775), wk = 0.0111111 k( 51) = ( 0.3333333 -0.3488403 -0.2962253), wk = 0.0111111 k( 52) = ( 0.3333333 -0.1075932 -0.0701598), wk = 0.0111111 k( 53) = ( 0.3333333 -0.1075932 0.1792923), wk = 0.0111111 k( 54) = ( 0.3333333 -0.1075932 0.4287445), wk = 0.0111111 k( 55) = ( 0.3333333 -0.1075932 -0.5690641), wk = 0.0111111 k( 56) = ( 0.3333333 -0.1075932 -0.3196119), wk = 0.0111111 k( 57) = ( 0.3333333 0.1336539 -0.0935464), wk = 0.0111111 k( 58) = ( 0.3333333 0.1336539 0.1559057), wk = 0.0111111 k( 59) = ( 0.3333333 0.1336539 0.4053579), wk = 0.0111111 k( 60) = ( 0.3333333 0.1336539 -0.5924507), wk = 0.0111111 k( 61) = ( 0.3333333 0.1336539 -0.3429985), wk = 0.0111111 k( 62) = ( 0.3333333 -1.0725815 0.0233866), wk = 0.0111111 k( 63) = ( 0.3333333 -1.0725815 0.2728387), wk = 0.0111111 k( 64) = ( 0.3333333 -1.0725815 0.5222909), wk = 0.0111111 k( 65) = ( 0.3333333 -1.0725815 -0.4755177), wk = 0.0111111 k( 66) = ( 0.3333333 -1.0725815 -0.2260655), wk = 0.0111111 k( 67) = ( 0.3333333 -0.8313344 0.0000000), wk = 0.0111111 k( 68) = ( 0.3333333 -0.8313344 0.2494521), wk = 0.0111111 k( 69) = ( 0.3333333 -0.8313344 0.4989043), wk = 0.0111111 k( 70) = ( 0.3333333 -0.8313344 -0.4989043), wk = 0.0111111 k( 71) = ( 0.3333333 -0.8313344 -0.2494521), wk = 0.0111111 k( 72) = ( 0.3333333 -0.5900873 -0.0233866), wk = 0.0111111 k( 73) = ( 0.3333333 -0.5900873 0.2260655), wk = 0.0111111 k( 74) = ( 0.3333333 -0.5900873 0.4755177), wk = 0.0111111 k( 75) = ( 0.3333333 -0.5900873 -0.5222909), wk = 0.0111111 k( 76) = ( 0.3333333 -0.5900873 -0.2728387), wk = 0.0111111 k( 77) = ( -0.5000000 0.5232604 0.0701598), wk = 0.0055556 k( 78) = ( -0.5000000 0.5232604 0.3196119), wk = 0.0111111 k( 79) = ( -0.5000000 0.5232604 0.5690641), wk = 0.0111111 k( 80) = ( -0.5000000 0.7645075 0.0467732), wk = 0.0111111 k( 81) = ( -0.5000000 0.7645075 0.2962253), wk = 0.0111111 k( 82) = ( -0.5000000 0.7645075 0.5456775), wk = 0.0111111 k( 83) = ( -0.5000000 0.7645075 -0.4521311), wk = 0.0111111 k( 84) = ( -0.5000000 0.7645075 -0.2026789), wk = 0.0111111 k( 85) = ( -0.5000000 1.0057546 0.0233866), wk = 0.0111111 k( 86) = ( -0.5000000 1.0057546 0.2728387), wk = 0.0111111 k( 87) = ( -0.5000000 1.0057546 0.5222909), wk = 0.0111111 k( 88) = ( -0.5000000 1.0057546 -0.4755177), wk = 0.0111111 k( 89) = ( -0.5000000 1.0057546 -0.2260655), wk = 0.0111111 k( 90) = ( -0.5000000 -0.2004809 0.1403196), wk = 0.0055556 k( 91) = ( -0.5000000 -0.2004809 0.3897717), wk = 0.0111111 k( 92) = ( -0.5000000 -0.2004809 0.6392239), 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: 100919 G-vectors FFT dimensions: ( 72, 72, 60) Smooth grid: 44647 G-vectors FFT dimensions: ( 54, 54, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 330, 82) NL pseudopotentials 0.62 Mb ( 165, 248) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2803) G-vector shells 0.02 Mb ( 2753) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.65 Mb ( 330, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.62 Mb ( 248, 2, 82) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 67.99765, renormalised to 68.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 69.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 32.3 secs total energy = -336.71768787 Ry Harris-Foulkes estimate = -339.68891596 Ry estimated scf accuracy < 3.94954029 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-03, avg # of iterations = 3.1 total cpu time spent up to now is 63.9 secs total energy = -337.83523710 Ry Harris-Foulkes estimate = -340.29766266 Ry estimated scf accuracy < 5.32929653 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-03, avg # of iterations = 1.3 total cpu time spent up to now is 82.4 secs total energy = -338.18880670 Ry Harris-Foulkes estimate = -338.37367684 Ry estimated scf accuracy < 0.65771269 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-04, avg # of iterations = 4.0 negative rho (up, down): 1.445E-03 0.000E+00 total cpu time spent up to now is 115.9 secs total energy = -338.88084681 Ry Harris-Foulkes estimate = -338.94144833 Ry estimated scf accuracy < 0.20881949 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-04, avg # of iterations = 1.1 negative rho (up, down): 2.056E-02 0.000E+00 total cpu time spent up to now is 134.2 secs total energy = -338.87545335 Ry Harris-Foulkes estimate = -338.88961006 Ry estimated scf accuracy < 0.07553155 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 3.1 negative rho (up, down): 1.712E-02 0.000E+00 total cpu time spent up to now is 162.8 secs total energy = -338.89581888 Ry Harris-Foulkes estimate = -338.89746190 Ry estimated scf accuracy < 0.01034175 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.52E-05, avg # of iterations = 1.8 negative rho (up, down): 2.524E-04 0.000E+00 total cpu time spent up to now is 182.0 secs total energy = -338.87539188 Ry Harris-Foulkes estimate = -338.89605906 Ry estimated scf accuracy < 0.00992346 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 3.1 negative rho (up, down): 6.793E-04 0.000E+00 total cpu time spent up to now is 210.2 secs total energy = -338.88698953 Ry Harris-Foulkes estimate = -338.88652755 Ry estimated scf accuracy < 0.00228777 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-06, avg # of iterations = 2.9 negative rho (up, down): 3.707E-06 0.000E+00 total cpu time spent up to now is 235.6 secs total energy = -338.88562993 Ry Harris-Foulkes estimate = -338.88783195 Ry estimated scf accuracy < 0.00159994 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-06, avg # of iterations = 2.1 negative rho (up, down): 6.420E-07 0.000E+00 total cpu time spent up to now is 260.0 secs total energy = -338.88497119 Ry Harris-Foulkes estimate = -338.88634123 Ry estimated scf accuracy < 0.00081474 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 2.5 negative rho (up, down): 4.240E-05 0.000E+00 total cpu time spent up to now is 286.6 secs total energy = -338.88600832 Ry Harris-Foulkes estimate = -338.88595263 Ry estimated scf accuracy < 0.00082438 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 2.0 negative rho (up, down): 5.217E-06 0.000E+00 total cpu time spent up to now is 309.3 secs total energy = -338.88572055 Ry Harris-Foulkes estimate = -338.88614169 Ry estimated scf accuracy < 0.00037058 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-07, avg # of iterations = 2.0 negative rho (up, down): 1.949E-05 0.000E+00 total cpu time spent up to now is 334.1 secs total energy = -338.88584478 Ry Harris-Foulkes estimate = -338.88587615 Ry estimated scf accuracy < 0.00025660 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-07, avg # of iterations = 2.0 negative rho (up, down): 1.529E-03 0.000E+00 total cpu time spent up to now is 356.8 secs total energy = -338.88605711 Ry Harris-Foulkes estimate = -338.88589180 Ry estimated scf accuracy < 0.00013962 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-07, avg # of iterations = 3.0 negative rho (up, down): 1.620E-03 0.000E+00 total cpu time spent up to now is 388.5 secs total energy = -338.88638083 Ry Harris-Foulkes estimate = -338.88636997 Ry estimated scf accuracy < 0.00008469 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.0 negative rho (up, down): 1.810E-03 0.000E+00 total cpu time spent up to now is 410.3 secs total energy = -338.88642983 Ry Harris-Foulkes estimate = -338.88639086 Ry estimated scf accuracy < 0.00009145 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.0 negative rho (up, down): 1.620E-03 0.000E+00 total cpu time spent up to now is 430.8 secs total energy = -338.88633066 Ry Harris-Foulkes estimate = -338.88643598 Ry estimated scf accuracy < 0.00009627 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.0 negative rho (up, down): 1.963E-03 0.000E+00 total cpu time spent up to now is 455.4 secs total energy = -338.88644810 Ry Harris-Foulkes estimate = -338.88638689 Ry estimated scf accuracy < 0.00009086 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.0 negative rho (up, down): 2.003E-03 0.000E+00 total cpu time spent up to now is 476.7 secs total energy = -338.88645199 Ry Harris-Foulkes estimate = -338.88645670 Ry estimated scf accuracy < 0.00009705 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.0 negative rho (up, down): 2.518E-03 0.000E+00 total cpu time spent up to now is 499.0 secs total energy = -338.88654492 Ry Harris-Foulkes estimate = -338.88646602 Ry estimated scf accuracy < 0.00009963 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.0 negative rho (up, down): 2.108E-03 0.000E+00 total cpu time spent up to now is 523.2 secs total energy = -338.88636920 Ry Harris-Foulkes estimate = -338.88657677 Ry estimated scf accuracy < 0.00011021 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.0 negative rho (up, down): 2.056E-03 0.000E+00 total cpu time spent up to now is 548.2 secs total energy = -338.88647567 Ry Harris-Foulkes estimate = -338.88647650 Ry estimated scf accuracy < 0.00010816 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 1.1 negative rho (up, down): 1.659E-03 0.000E+00 total cpu time spent up to now is 566.4 secs total energy = -338.88633382 Ry Harris-Foulkes estimate = -338.88647755 Ry estimated scf accuracy < 0.00010895 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.0 negative rho (up, down): 1.695E-03 0.000E+00 total cpu time spent up to now is 591.0 secs total energy = -338.88638609 Ry Harris-Foulkes estimate = -338.88637250 Ry estimated scf accuracy < 0.00010261 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.0 negative rho (up, down): 1.734E-03 0.000E+00 total cpu time spent up to now is 612.5 secs total energy = -338.88640293 Ry Harris-Foulkes estimate = -338.88639595 Ry estimated scf accuracy < 0.00010614 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 1.1 negative rho (up, down): 1.723E-03 0.000E+00 total cpu time spent up to now is 631.4 secs total energy = -338.88640277 Ry Harris-Foulkes estimate = -338.88640506 Ry estimated scf accuracy < 0.00010677 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 1.0 negative rho (up, down): 3.769E-03 0.000E+00 total cpu time spent up to now is 649.6 secs total energy = -338.88664617 Ry Harris-Foulkes estimate = -338.88640293 Ry estimated scf accuracy < 0.00010699 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 3.0 negative rho (up, down): 4.760E-03 0.000E+00 total cpu time spent up to now is 677.0 secs total energy = -338.88688246 Ry Harris-Foulkes estimate = -338.88678945 Ry estimated scf accuracy < 0.00013422 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.0 negative rho (up, down): 5.078E-03 0.000E+00 total cpu time spent up to now is 702.1 secs total energy = -338.88693482 Ry Harris-Foulkes estimate = -338.88698765 Ry estimated scf accuracy < 0.00016147 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.0 negative rho (up, down): 4.781E-03 0.000E+00 total cpu time spent up to now is 726.7 secs total energy = -338.88689737 Ry Harris-Foulkes estimate = -338.88700108 Ry estimated scf accuracy < 0.00016582 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.0 negative rho (up, down): 4.127E-03 0.000E+00 total cpu time spent up to now is 751.5 secs total energy = -338.88674986 Ry Harris-Foulkes estimate = -338.88696359 Ry estimated scf accuracy < 0.00015611 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.0 negative rho (up, down): 2.931E-03 0.000E+00 total cpu time spent up to now is 776.4 secs total energy = -338.88659890 Ry Harris-Foulkes estimate = -338.88683736 Ry estimated scf accuracy < 0.00015385 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.0 negative rho (up, down): 2.915E-03 0.000E+00 total cpu time spent up to now is 801.4 secs total energy = -338.88667434 Ry Harris-Foulkes estimate = -338.88667059 Ry estimated scf accuracy < 0.00014544 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 1.0 negative rho (up, down): 1.950E-03 0.000E+00 total cpu time spent up to now is 819.6 secs total energy = -338.88645848 Ry Harris-Foulkes estimate = -338.88667492 Ry estimated scf accuracy < 0.00014535 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.0 negative rho (up, down): 2.546E-03 0.000E+00 total cpu time spent up to now is 844.5 secs total energy = -338.88660443 Ry Harris-Foulkes estimate = -338.88650599 Ry estimated scf accuracy < 0.00013400 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.0 negative rho (up, down): 5.233E-03 0.000E+00 total cpu time spent up to now is 868.7 secs total energy = -338.88694371 Ry Harris-Foulkes estimate = -338.88663381 Ry estimated scf accuracy < 0.00014264 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 3.0 negative rho (up, down): 3.588E-03 0.000E+00 total cpu time spent up to now is 897.6 secs total energy = -338.88661465 Ry Harris-Foulkes estimate = -338.88724752 Ry estimated scf accuracy < 0.00023003 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.9 negative rho (up, down): 2.530E-03 0.000E+00 total cpu time spent up to now is 924.7 secs total energy = -338.88652979 Ry Harris-Foulkes estimate = -338.88685328 Ry estimated scf accuracy < 0.00020380 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.5 negative rho (up, down): 6.055E-04 0.000E+00 total cpu time spent up to now is 951.3 secs total energy = -338.88598164 Ry Harris-Foulkes estimate = -338.88669988 Ry estimated scf accuracy < 0.00018040 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 3.0 total cpu time spent up to now is 979.4 secs total energy = -338.88486046 Ry Harris-Foulkes estimate = -338.88621233 Ry estimated scf accuracy < 0.00016637 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 3.0 total cpu time spent up to now is 1011.0 secs total energy = -338.88568436 Ry Harris-Foulkes estimate = -338.88564250 Ry estimated scf accuracy < 0.00010858 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.0 negative rho (up, down): 1.936E-06 0.000E+00 total cpu time spent up to now is 1031.5 secs total energy = -338.88565792 Ry Harris-Foulkes estimate = -338.88569059 Ry estimated scf accuracy < 0.00010093 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1056.6 secs total energy = -338.88571047 Ry Harris-Foulkes estimate = -338.88577163 Ry estimated scf accuracy < 0.00009809 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.0 negative rho (up, down): 4.203E-06 0.000E+00 total cpu time spent up to now is 1081.4 secs total energy = -338.88575840 Ry Harris-Foulkes estimate = -338.88576498 Ry estimated scf accuracy < 0.00012565 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.0 negative rho (up, down): 1.039E-03 0.000E+00 total cpu time spent up to now is 1106.2 secs total energy = -338.88599254 Ry Harris-Foulkes estimate = -338.88580756 Ry estimated scf accuracy < 0.00010555 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 3.0 negative rho (up, down): 4.908E-04 0.000E+00 total cpu time spent up to now is 1135.5 secs total energy = -338.88617011 Ry Harris-Foulkes estimate = -338.88636648 Ry estimated scf accuracy < 0.00015557 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1159.4 secs total energy = -338.88148200 Ry Harris-Foulkes estimate = -338.88619669 Ry estimated scf accuracy < 0.00014515 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 3.1 total cpu time spent up to now is 1194.2 secs total energy = -338.88451382 Ry Harris-Foulkes estimate = -338.88486021 Ry estimated scf accuracy < 0.00004923 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1223.0 secs total energy = -338.88444954 Ry Harris-Foulkes estimate = -338.88478352 Ry estimated scf accuracy < 0.00004182 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1254.7 secs total energy = -338.88509783 Ry Harris-Foulkes estimate = -338.88507022 Ry estimated scf accuracy < 0.00003639 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1279.8 secs total energy = -338.88514100 Ry Harris-Foulkes estimate = -338.88514700 Ry estimated scf accuracy < 0.00004716 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-08, avg # of iterations = 2.1 total cpu time spent up to now is 1305.1 secs total energy = -338.88525216 Ry Harris-Foulkes estimate = -338.88521097 Ry estimated scf accuracy < 0.00004575 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-08, avg # of iterations = 2.1 total cpu time spent up to now is 1330.3 secs total energy = -338.88521772 Ry Harris-Foulkes estimate = -338.88530117 Ry estimated scf accuracy < 0.00005606 Ry iteration # 54 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1356.1 secs total energy = -338.88497493 Ry Harris-Foulkes estimate = -338.88527966 Ry estimated scf accuracy < 0.00007354 Ry iteration # 55 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1385.9 secs total energy = -338.88497669 Ry Harris-Foulkes estimate = -338.88519990 Ry estimated scf accuracy < 0.00007852 Ry iteration # 56 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-08, avg # of iterations = 2.3 total cpu time spent up to now is 1412.2 secs total energy = -338.88495505 Ry Harris-Foulkes estimate = -338.88505909 Ry estimated scf accuracy < 0.00007157 Ry iteration # 57 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-08, avg # of iterations = 2.7 total cpu time spent up to now is 1439.5 secs total energy = -338.88504797 Ry Harris-Foulkes estimate = -338.88505877 Ry estimated scf accuracy < 0.00003864 Ry iteration # 58 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1463.5 secs total energy = -338.88501633 Ry Harris-Foulkes estimate = -338.88505484 Ry estimated scf accuracy < 0.00004509 Ry iteration # 59 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1487.0 secs total energy = -338.88482465 Ry Harris-Foulkes estimate = -338.88502263 Ry estimated scf accuracy < 0.00004542 Ry iteration # 60 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1514.7 secs total energy = -338.88482249 Ry Harris-Foulkes estimate = -338.88496636 Ry estimated scf accuracy < 0.00005427 Ry iteration # 61 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-08, avg # of iterations = 2.3 total cpu time spent up to now is 1540.9 secs total energy = -338.88493707 Ry Harris-Foulkes estimate = -338.88491690 Ry estimated scf accuracy < 0.00003548 Ry iteration # 62 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1571.5 secs total energy = -338.88516676 Ry Harris-Foulkes estimate = -338.88517330 Ry estimated scf accuracy < 0.00007464 Ry iteration # 63 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1596.3 secs total energy = -338.88511694 Ry Harris-Foulkes estimate = -338.88519758 Ry estimated scf accuracy < 0.00009047 Ry iteration # 64 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1621.1 secs total energy = -338.88507416 Ry Harris-Foulkes estimate = -338.88514958 Ry estimated scf accuracy < 0.00007737 Ry iteration # 65 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1646.0 secs total energy = -338.88509064 Ry Harris-Foulkes estimate = -338.88509664 Ry estimated scf accuracy < 0.00007151 Ry iteration # 66 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1669.2 secs total energy = -338.88488083 Ry Harris-Foulkes estimate = -338.88509915 Ry estimated scf accuracy < 0.00006990 Ry iteration # 67 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 2.6 total cpu time spent up to now is 1695.8 secs total energy = -338.88499726 Ry Harris-Foulkes estimate = -338.88498634 Ry estimated scf accuracy < 0.00007159 Ry iteration # 68 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1717.7 secs total energy = -338.88502659 Ry Harris-Foulkes estimate = -338.88500155 Ry estimated scf accuracy < 0.00007455 Ry iteration # 69 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1742.8 secs total energy = -338.88495167 Ry Harris-Foulkes estimate = -338.88507421 Ry estimated scf accuracy < 0.00008811 Ry iteration # 70 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 2.1 total cpu time spent up to now is 1768.0 secs total energy = -338.88515249 Ry Harris-Foulkes estimate = -338.88501708 Ry estimated scf accuracy < 0.00007253 Ry iteration # 71 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1799.6 secs total energy = -338.88534182 Ry Harris-Foulkes estimate = -338.88536965 Ry estimated scf accuracy < 0.00020396 Ry iteration # 72 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1823.2 secs total energy = -338.88518181 Ry Harris-Foulkes estimate = -338.88534972 Ry estimated scf accuracy < 0.00020861 Ry iteration # 73 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1851.3 secs total energy = -338.88534154 Ry Harris-Foulkes estimate = -338.88537241 Ry estimated scf accuracy < 0.00017176 Ry iteration # 74 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 2.5 total cpu time spent up to now is 1877.5 secs total energy = -338.88547398 Ry Harris-Foulkes estimate = -338.88543748 Ry estimated scf accuracy < 0.00016955 Ry iteration # 75 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1902.9 secs total energy = -338.88537747 Ry Harris-Foulkes estimate = -338.88551630 Ry estimated scf accuracy < 0.00017360 Ry iteration # 76 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1930.7 secs total energy = -338.88554232 Ry Harris-Foulkes estimate = -338.88556272 Ry estimated scf accuracy < 0.00013067 Ry iteration # 77 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 2.6 total cpu time spent up to now is 1957.5 secs total energy = -338.88529171 Ry Harris-Foulkes estimate = -338.88565013 Ry estimated scf accuracy < 0.00018779 Ry iteration # 78 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 3.0 total cpu time spent up to now is 1986.3 secs total energy = -338.88551588 Ry Harris-Foulkes estimate = -338.88549429 Ry estimated scf accuracy < 0.00015133 Ry iteration # 79 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 2.0 total cpu time spent up to now is 2006.8 secs total energy = -338.88545974 Ry Harris-Foulkes estimate = -338.88551832 Ry estimated scf accuracy < 0.00015162 Ry iteration # 80 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 3.0 negative rho (up, down): 1.624E-05 0.000E+00 total cpu time spent up to now is 2039.0 secs total energy = -338.88571419 Ry Harris-Foulkes estimate = -338.88583999 Ry estimated scf accuracy < 0.00025394 Ry iteration # 81 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 3.5 negative rho (up, down): 8.718E-05 0.000E+00 total cpu time spent up to now is 2073.2 secs total energy = -338.88592594 Ry Harris-Foulkes estimate = -338.88620084 Ry estimated scf accuracy < 0.00032769 Ry iteration # 82 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 3.0 negative rho (up, down): 1.077E-04 0.000E+00 total cpu time spent up to now is 2104.1 secs total energy = -338.88614802 Ry Harris-Foulkes estimate = -338.88613861 Ry estimated scf accuracy < 0.00016962 Ry iteration # 83 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 2.0 negative rho (up, down): 1.889E-04 0.000E+00 total cpu time spent up to now is 2127.9 secs total energy = -338.88620205 Ry Harris-Foulkes estimate = -338.88616150 Ry estimated scf accuracy < 0.00017695 Ry iteration # 84 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 2.0 negative rho (up, down): 2.889E-05 0.000E+00 total cpu time spent up to now is 2149.6 secs total energy = -338.88597658 Ry Harris-Foulkes estimate = -338.88620542 Ry estimated scf accuracy < 0.00017756 Ry iteration # 85 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 2.6 negative rho (up, down): 4.323E-05 0.000E+00 total cpu time spent up to now is 2176.1 secs total energy = -338.88594089 Ry Harris-Foulkes estimate = -338.88608920 Ry estimated scf accuracy < 0.00018174 Ry iteration # 86 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 3.0 negative rho (up, down): 4.426E-05 0.000E+00 total cpu time spent up to now is 2208.7 secs total energy = -338.88498307 Ry Harris-Foulkes estimate = -338.88644124 Ry estimated scf accuracy < 0.00035552 Ry iteration # 87 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 3.0 negative rho (up, down): 4.076E-05 0.000E+00 total cpu time spent up to now is 2242.7 secs total energy = -338.88613520 Ry Harris-Foulkes estimate = -338.88610809 Ry estimated scf accuracy < 0.00022649 Ry iteration # 88 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 2.0 negative rho (up, down): 1.603E-03 0.000E+00 total cpu time spent up to now is 2264.8 secs total energy = -338.88605344 Ry Harris-Foulkes estimate = -338.88614117 Ry estimated scf accuracy < 0.00022448 Ry iteration # 89 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 3.6 negative rho (up, down): 1.649E-03 0.000E+00 total cpu time spent up to now is 2300.9 secs total energy = -338.88664628 Ry Harris-Foulkes estimate = -338.88681342 Ry estimated scf accuracy < 0.00031128 Ry iteration # 90 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 2.3 negative rho (up, down): 1.723E-03 0.000E+00 total cpu time spent up to now is 2326.5 secs total energy = -338.88622130 Ry Harris-Foulkes estimate = -338.88670682 Ry estimated scf accuracy < 0.00029001 Ry iteration # 91 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 3.0 negative rho (up, down): 1.210E-03 0.000E+00 total cpu time spent up to now is 2356.9 secs total energy = -338.88626483 Ry Harris-Foulkes estimate = -338.88656133 Ry estimated scf accuracy < 0.00018444 Ry iteration # 92 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 3.0 negative rho (up, down): 1.053E-03 0.000E+00 total cpu time spent up to now is 2385.5 secs total energy = -338.88634837 Ry Harris-Foulkes estimate = -338.88639678 Ry estimated scf accuracy < 0.00016570 Ry iteration # 93 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 2.1 negative rho (up, down): 1.243E-05 0.000E+00 total cpu time spent up to now is 2411.4 secs total energy = -338.88552155 Ry Harris-Foulkes estimate = -338.88640022 Ry estimated scf accuracy < 0.00015798 Ry iteration # 94 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 3.0 negative rho (up, down): 3.677E-03 0.000E+00 total cpu time spent up to now is 2445.3 secs total energy = -338.88574847 Ry Harris-Foulkes estimate = -338.88624164 Ry estimated scf accuracy < 0.00025341 Ry iteration # 95 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 3.4 negative rho (up, down): 8.250E-04 0.000E+00 total cpu time spent up to now is 2481.6 secs total energy = -338.88594761 Ry Harris-Foulkes estimate = -338.88717276 Ry estimated scf accuracy < 0.00031133 Ry iteration # 96 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 3.0 negative rho (up, down): 6.676E-07 0.000E+00 total cpu time spent up to now is 2513.9 secs total energy = -338.88476078 Ry Harris-Foulkes estimate = -338.88638219 Ry estimated scf accuracy < 0.00026749 Ry iteration # 97 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 3.2 negative rho (up, down): 8.043E-07 0.000E+00 total cpu time spent up to now is 2549.1 secs total energy = -338.88559761 Ry Harris-Foulkes estimate = -338.88569933 Ry estimated scf accuracy < 0.00008906 Ry iteration # 98 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 3.0 total cpu time spent up to now is 2577.8 secs total energy = -338.88569659 Ry Harris-Foulkes estimate = -338.88581404 Ry estimated scf accuracy < 0.00012176 Ry iteration # 99 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 2.1 total cpu time spent up to now is 2603.0 secs total energy = -338.88572366 Ry Harris-Foulkes estimate = -338.88574301 Ry estimated scf accuracy < 0.00011893 Ry iteration #100 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-08, avg # of iterations = 2.0 negative rho (up, down): 2.965E-06 0.000E+00 total cpu time spent up to now is 2627.8 secs total energy = -338.88585925 Ry Harris-Foulkes estimate = -338.88575378 Ry estimated scf accuracy < 0.00011502 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file SbO2.save init_run : 7.95s CPU 8.11s WALL ( 1 calls) electrons : 2581.57s CPU 2618.34s WALL ( 1 calls) Called by init_run: wfcinit : 7.60s CPU 7.70s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 2232.54s CPU 2266.45s WALL ( 100 calls) sum_band : 339.06s CPU 341.76s WALL ( 100 calls) v_of_rho : 0.63s CPU 0.64s WALL ( 101 calls) v_h : 0.03s CPU 0.04s WALL ( 101 calls) v_xc : 0.60s CPU 0.60s WALL ( 101 calls) newd : 8.42s CPU 8.46s WALL ( 101 calls) mix_rho : 0.52s CPU 0.52s WALL ( 100 calls) Called by c_bands: init_us_2 : 7.16s CPU 7.42s WALL ( 18492 calls) cegterg : 2150.77s CPU 2170.52s WALL ( 9200 calls) Called by sum_band: sum_band:bec : 50.60s CPU 50.63s WALL ( 9200 calls) addusdens : 5.63s CPU 5.65s WALL ( 100 calls) Called by *egterg: h_psi : 1485.04s CPU 1500.69s WALL ( 31236 calls) s_psi : 114.27s CPU 114.24s WALL ( 31236 calls) g_psi : 2.73s CPU 2.82s WALL ( 21944 calls) cdiaghg : 340.74s CPU 345.17s WALL ( 31144 calls) cegterg:over : 81.23s CPU 81.25s WALL ( 21944 calls) cegterg:upda : 54.25s CPU 54.18s WALL ( 21944 calls) cegterg:last : 21.31s CPU 21.38s WALL ( 9200 calls) cdiaghg:chol : 19.96s CPU 20.55s WALL ( 31144 calls) cdiaghg:inve : 13.72s CPU 13.88s WALL ( 31144 calls) cdiaghg:para : 25.59s CPU 25.71s WALL ( 62288 calls) Called by h_psi: h_psi:vloc : 1258.78s CPU 1273.38s WALL ( 31236 calls) h_psi:vnl : 222.11s CPU 223.15s WALL ( 31236 calls) add_vuspsi : 116.02s CPU 116.62s WALL ( 31236 calls) General routines calbec : 143.20s CPU 144.14s WALL ( 40436 calls) fft : 1.22s CPU 1.20s WALL ( 3123 calls) ffts : 0.21s CPU 0.20s WALL ( 804 calls) fftw : 1385.43s CPU 1400.35s WALL (10099048 calls) interpolate : 0.57s CPU 0.55s WALL ( 804 calls) davcio : 0.01s CPU 0.09s WALL ( 110 calls) Parallel routines fft_scatter : 374.93s CPU 377.91s WALL (10102975 calls) PWSCF : 43m10.92s CPU 43m48.96s WALL This run was terminated on: 21:39:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=