Program PWSCF v.5.4.0 starts on 22Mar2017 at 4:48:38 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 34 9 2639 1298 200 Max 55 35 10 2644 1343 208 Sum 3903 2451 713 190095 95163 14767 bravais-lattice index = 14 lattice parameter (alat) = 14.2113 a.u. unit-cell volume = 1994.1531 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 14.211261 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.179089 celldm(5)= -0.179089 celldm(6)= -0.641822 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.641822 0.766854 0.000000 ) a(3) = ( -0.179089 -0.383427 0.906041 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.836954 0.551851 ) b(2) = ( 0.000000 1.304029 0.551851 ) b(3) = ( 0.000000 0.000000 1.103702 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) F 7.00 18.99840 F( 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= 91 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2759256), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5518512), wk = 0.0100000 k( 4) = ( 0.0000000 0.2608059 0.1103702), wk = 0.0100000 k( 5) = ( 0.0000000 0.2608059 0.3862959), wk = 0.0100000 k( 6) = ( 0.0000000 0.2608059 -0.4414810), wk = 0.0100000 k( 7) = ( 0.0000000 0.2608059 -0.1655554), wk = 0.0100000 k( 8) = ( 0.0000000 0.5216118 0.2207405), wk = 0.0100000 k( 9) = ( 0.0000000 0.5216118 0.4966661), wk = 0.0100000 k( 10) = ( 0.0000000 0.5216118 -0.3311107), wk = 0.0100000 k( 11) = ( 0.0000000 0.5216118 -0.0551851), wk = 0.0100000 k( 12) = ( 0.2000000 0.1673909 0.1103702), wk = 0.0100000 k( 13) = ( 0.2000000 0.1673909 0.3862959), wk = 0.0100000 k( 14) = ( 0.2000000 0.1673909 -0.4414810), wk = 0.0100000 k( 15) = ( 0.2000000 0.1673909 -0.1655554), wk = 0.0100000 k( 16) = ( 0.2000000 0.4281968 0.2207405), wk = 0.0100000 k( 17) = ( 0.2000000 0.4281968 0.4966661), wk = 0.0100000 k( 18) = ( 0.2000000 0.4281968 -0.3311107), wk = 0.0100000 k( 19) = ( 0.2000000 0.4281968 -0.0551851), wk = 0.0100000 k( 20) = ( 0.2000000 0.6890026 0.3311107), wk = 0.0100000 k( 21) = ( 0.2000000 0.6890026 0.6070363), wk = 0.0100000 k( 22) = ( 0.2000000 0.6890026 -0.2207405), wk = 0.0100000 k( 23) = ( 0.2000000 0.6890026 0.0551851), wk = 0.0100000 k( 24) = ( 0.2000000 -0.3542209 -0.1103702), wk = 0.0100000 k( 25) = ( 0.2000000 -0.3542209 0.1655554), wk = 0.0100000 k( 26) = ( 0.2000000 -0.3542209 -0.6622215), wk = 0.0100000 k( 27) = ( 0.2000000 -0.3542209 -0.3862959), wk = 0.0100000 k( 28) = ( 0.2000000 -0.0934150 0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.0934150 0.2759256), wk = 0.0200000 k( 30) = ( 0.2000000 -0.0934150 -0.5518512), wk = 0.0200000 k( 31) = ( 0.4000000 0.3347818 0.2207405), wk = 0.0100000 k( 32) = ( 0.4000000 0.3347818 0.4966661), wk = 0.0100000 k( 33) = ( 0.4000000 0.3347818 -0.3311107), wk = 0.0100000 k( 34) = ( 0.4000000 0.3347818 -0.0551851), wk = 0.0100000 k( 35) = ( 0.4000000 0.5955876 0.3311107), wk = 0.0100000 k( 36) = ( 0.4000000 0.5955876 0.6070363), wk = 0.0100000 k( 37) = ( 0.4000000 0.5955876 -0.2207405), wk = 0.0100000 k( 38) = ( 0.4000000 0.5955876 0.0551851), wk = 0.0100000 k( 39) = ( 0.4000000 0.8563935 0.4414810), wk = 0.0100000 k( 40) = ( 0.4000000 0.8563935 0.7174066), wk = 0.0100000 k( 41) = ( 0.4000000 0.8563935 -0.1103702), wk = 0.0100000 k( 42) = ( 0.4000000 0.8563935 0.1655554), wk = 0.0100000 k( 43) = ( 0.4000000 -0.1868300 -0.0000000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.1868300 0.2759256), wk = 0.0200000 k( 45) = ( 0.4000000 -0.1868300 -0.5518512), wk = 0.0200000 k( 46) = ( 0.4000000 0.0739759 0.1103702), wk = 0.0100000 k( 47) = ( 0.4000000 0.0739759 0.3862959), wk = 0.0100000 k( 48) = ( 0.4000000 0.0739759 -0.4414810), wk = 0.0100000 k( 49) = ( 0.4000000 0.0739759 -0.1655554), wk = 0.0100000 k( 50) = ( 0.0000000 -0.2608059 0.1103702), wk = 0.0100000 k( 51) = ( 0.0000000 -0.2608059 0.3862959), wk = 0.0100000 k( 52) = ( 0.0000000 -0.2608059 -0.4414810), wk = 0.0100000 k( 53) = ( 0.0000000 -0.2608059 -0.1655554), wk = 0.0100000 k( 54) = ( 0.0000000 -0.5216118 0.2207405), wk = 0.0100000 k( 55) = ( 0.0000000 -0.5216118 0.4966661), wk = 0.0100000 k( 56) = ( 0.0000000 -0.5216118 -0.3311107), wk = 0.0100000 k( 57) = ( 0.0000000 -0.5216118 -0.0551851), wk = 0.0100000 k( 58) = ( -0.2000000 -0.1673909 0.1103702), wk = 0.0100000 k( 59) = ( -0.2000000 -0.1673909 0.3862959), wk = 0.0100000 k( 60) = ( -0.2000000 -0.1673909 -0.4414810), wk = 0.0100000 k( 61) = ( -0.2000000 -0.1673909 -0.1655554), wk = 0.0100000 k( 62) = ( -0.2000000 -0.4281968 0.2207405), wk = 0.0100000 k( 63) = ( -0.2000000 -0.4281968 0.4966661), wk = 0.0100000 k( 64) = ( -0.2000000 -0.4281968 -0.3311107), wk = 0.0100000 k( 65) = ( -0.2000000 -0.4281968 -0.0551851), wk = 0.0100000 k( 66) = ( -0.2000000 -0.6890026 0.3311107), wk = 0.0100000 k( 67) = ( -0.2000000 -0.6890026 0.6070363), wk = 0.0100000 k( 68) = ( -0.2000000 -0.6890026 -0.2207405), wk = 0.0100000 k( 69) = ( -0.2000000 -0.6890026 0.0551851), wk = 0.0100000 k( 70) = ( -0.2000000 0.3542209 -0.1103702), wk = 0.0100000 k( 71) = ( -0.2000000 0.3542209 0.1655554), wk = 0.0100000 k( 72) = ( -0.2000000 0.3542209 -0.6622215), wk = 0.0100000 k( 73) = ( -0.2000000 0.3542209 -0.3862959), wk = 0.0100000 k( 74) = ( -0.2000000 0.0934150 0.2759256), wk = 0.0200000 k( 75) = ( -0.4000000 -0.3347818 0.2207405), wk = 0.0100000 k( 76) = ( -0.4000000 -0.3347818 0.4966661), wk = 0.0100000 k( 77) = ( -0.4000000 -0.3347818 -0.3311107), wk = 0.0100000 k( 78) = ( -0.4000000 -0.3347818 -0.0551851), wk = 0.0100000 k( 79) = ( -0.4000000 -0.5955876 0.3311107), wk = 0.0100000 k( 80) = ( -0.4000000 -0.5955876 0.6070363), wk = 0.0100000 k( 81) = ( -0.4000000 -0.5955876 -0.2207405), wk = 0.0100000 k( 82) = ( -0.4000000 -0.5955876 0.0551851), wk = 0.0100000 k( 83) = ( -0.4000000 -0.8563935 0.4414810), wk = 0.0100000 k( 84) = ( -0.4000000 -0.8563935 0.7174066), wk = 0.0100000 k( 85) = ( -0.4000000 -0.8563935 -0.1103702), wk = 0.0100000 k( 86) = ( -0.4000000 -0.8563935 0.1655554), wk = 0.0100000 k( 87) = ( -0.4000000 0.1868300 0.2759256), wk = 0.0200000 k( 88) = ( -0.4000000 -0.0739759 0.1103702), wk = 0.0100000 k( 89) = ( -0.4000000 -0.0739759 0.3862959), wk = 0.0100000 k( 90) = ( -0.4000000 -0.0739759 -0.4414810), wk = 0.0100000 k( 91) = ( -0.4000000 -0.0739759 -0.1655554), wk = 0.0100000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0100000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0100000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0100000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0100000 k( 8) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0100000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0100000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0100000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0100000 k( 12) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0100000 k( 13) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0100000 k( 14) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0100000 k( 15) = ( 0.2000000 -0.0000000 -0.2500000), wk = 0.0100000 k( 16) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0100000 k( 17) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0100000 k( 18) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0100000 k( 19) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0100000 k( 20) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0100000 k( 21) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0100000 k( 22) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0100000 k( 23) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0100000 k( 24) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0100000 k( 25) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0100000 k( 26) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0100000 k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0100000 k( 28) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0100000 k( 32) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0100000 k( 33) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0100000 k( 34) = ( 0.4000000 -0.0000000 -0.2500000), wk = 0.0100000 k( 35) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0100000 k( 36) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0100000 k( 37) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0100000 k( 38) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0100000 k( 39) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0100000 k( 40) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0100000 k( 41) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0100000 k( 42) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0100000 k( 43) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 46) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0100000 k( 47) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0100000 k( 48) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0100000 k( 49) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0100000 k( 50) = ( 0.0000000 -0.2000000 0.2000000), wk = 0.0100000 k( 51) = ( 0.0000000 -0.2000000 0.4500000), wk = 0.0100000 k( 52) = ( 0.0000000 -0.2000000 -0.3000000), wk = 0.0100000 k( 53) = ( 0.0000000 -0.2000000 -0.0500000), wk = 0.0100000 k( 54) = ( 0.0000000 -0.4000000 0.4000000), wk = 0.0100000 k( 55) = ( 0.0000000 -0.4000000 0.6500000), wk = 0.0100000 k( 56) = ( 0.0000000 -0.4000000 -0.1000000), wk = 0.0100000 k( 57) = ( 0.0000000 -0.4000000 0.1500000), wk = 0.0100000 k( 58) = ( -0.2000000 0.0000000 0.2000000), wk = 0.0100000 k( 59) = ( -0.2000000 0.0000000 0.4500000), wk = 0.0100000 k( 60) = ( -0.2000000 0.0000000 -0.3000000), wk = 0.0100000 k( 61) = ( -0.2000000 0.0000000 -0.0500000), wk = 0.0100000 k( 62) = ( -0.2000000 -0.2000000 0.4000000), wk = 0.0100000 k( 63) = ( -0.2000000 -0.2000000 0.6500000), wk = 0.0100000 k( 64) = ( -0.2000000 -0.2000000 -0.1000000), wk = 0.0100000 k( 65) = ( -0.2000000 -0.2000000 0.1500000), wk = 0.0100000 k( 66) = ( -0.2000000 -0.4000000 0.6000000), wk = 0.0100000 k( 67) = ( -0.2000000 -0.4000000 0.8500000), wk = 0.0100000 k( 68) = ( -0.2000000 -0.4000000 0.1000000), wk = 0.0100000 k( 69) = ( -0.2000000 -0.4000000 0.3500000), wk = 0.0100000 k( 70) = ( -0.2000000 0.4000000 -0.2000000), wk = 0.0100000 k( 71) = ( -0.2000000 0.4000000 0.0500000), wk = 0.0100000 k( 72) = ( -0.2000000 0.4000000 -0.7000000), wk = 0.0100000 k( 73) = ( -0.2000000 0.4000000 -0.4500000), wk = 0.0100000 k( 74) = ( -0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 75) = ( -0.4000000 0.0000000 0.4000000), wk = 0.0100000 k( 76) = ( -0.4000000 0.0000000 0.6500000), wk = 0.0100000 k( 77) = ( -0.4000000 0.0000000 -0.1000000), wk = 0.0100000 k( 78) = ( -0.4000000 0.0000000 0.1500000), wk = 0.0100000 k( 79) = ( -0.4000000 -0.2000000 0.6000000), wk = 0.0100000 k( 80) = ( -0.4000000 -0.2000000 0.8500000), wk = 0.0100000 k( 81) = ( -0.4000000 -0.2000000 0.1000000), wk = 0.0100000 k( 82) = ( -0.4000000 -0.2000000 0.3500000), wk = 0.0100000 k( 83) = ( -0.4000000 -0.4000000 0.8000000), wk = 0.0100000 k( 84) = ( -0.4000000 -0.4000000 1.0500000), wk = 0.0100000 k( 85) = ( -0.4000000 -0.4000000 0.3000000), wk = 0.0100000 k( 86) = ( -0.4000000 -0.4000000 0.5500000), wk = 0.0100000 k( 87) = ( -0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 88) = ( -0.4000000 0.2000000 0.2000000), wk = 0.0100000 k( 89) = ( -0.4000000 0.2000000 0.4500000), wk = 0.0100000 k( 90) = ( -0.4000000 0.2000000 -0.3000000), wk = 0.0100000 k( 91) = ( -0.4000000 0.2000000 -0.0500000), wk = 0.0100000 Dense grid: 190095 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 95163 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 348, 144) NL pseudopotentials 0.93 Mb ( 174, 352) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.02 Mb ( 2644) G-vector shells 0.01 Mb ( 1246) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.06 Mb ( 348, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.55 Mb ( 352, 2, 144) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 119.97883, renormalised to 120.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 28.3 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 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 94.6 secs total energy = -770.50622836 Ry Harris-Foulkes estimate = -773.59265807 Ry estimated scf accuracy < 3.92179006 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 2.0 total cpu time spent up to now is 172.7 secs total energy = -767.78538642 Ry Harris-Foulkes estimate = -774.55160176 Ry estimated scf accuracy < 20.55859684 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 2.9 total cpu time spent up to now is 252.4 secs total energy = -772.35116071 Ry Harris-Foulkes estimate = -773.25834347 Ry estimated scf accuracy < 2.52234056 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 2.0 total cpu time spent up to now is 312.0 secs total energy = -772.50345293 Ry Harris-Foulkes estimate = -772.60974279 Ry estimated scf accuracy < 0.51004646 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-04, avg # of iterations = 1.2 negative rho (up, down): 4.683E-05 0.000E+00 total cpu time spent up to now is 368.1 secs total energy = -772.45172813 Ry Harris-Foulkes estimate = -772.52649490 Ry estimated scf accuracy < 0.28555795 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-04, avg # of iterations = 1.9 negative rho (up, down): 3.677E-03 0.000E+00 total cpu time spent up to now is 427.6 secs total energy = -772.42674437 Ry Harris-Foulkes estimate = -772.46544049 Ry estimated scf accuracy < 0.08628605 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-05, avg # of iterations = 2.0 negative rho (up, down): 7.140E-03 0.000E+00 total cpu time spent up to now is 494.4 secs total energy = -772.44220967 Ry Harris-Foulkes estimate = -772.44220822 Ry estimated scf accuracy < 0.00125599 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 3.0 negative rho (up, down): 1.373E-02 0.000E+00 total cpu time spent up to now is 589.4 secs total energy = -772.44342173 Ry Harris-Foulkes estimate = -772.44288519 Ry estimated scf accuracy < 0.00031542 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-07, avg # of iterations = 2.0 negative rho (up, down): 2.124E-02 0.000E+00 total cpu time spent up to now is 672.3 secs total energy = -772.44440078 Ry Harris-Foulkes estimate = -772.44377541 Ry estimated scf accuracy < 0.00023237 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 2.0 negative rho (up, down): 1.158E-04 0.000E+00 total cpu time spent up to now is 751.6 secs total energy = -772.43471616 Ry Harris-Foulkes estimate = -772.44463382 Ry estimated scf accuracy < 0.00028648 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-07, avg # of iterations = 3.0 total cpu time spent up to now is 858.0 secs total energy = -772.43536003 Ry Harris-Foulkes estimate = -772.44089706 Ry estimated scf accuracy < 0.00010373 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-08, avg # of iterations = 3.0 negative rho (up, down): 1.575E-05 0.000E+00 total cpu time spent up to now is 965.6 secs total energy = -772.43774769 Ry Harris-Foulkes estimate = -772.43883322 Ry estimated scf accuracy < 0.00010118 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-08, avg # of iterations = 3.0 negative rho (up, down): 2.587E-04 0.000E+00 total cpu time spent up to now is 1056.9 secs total energy = -772.43792956 Ry Harris-Foulkes estimate = -772.43823978 Ry estimated scf accuracy < 0.00006835 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-08, avg # of iterations = 2.0 total cpu time spent up to now is 1134.4 secs total energy = -772.43807735 Ry Harris-Foulkes estimate = -772.43801683 Ry estimated scf accuracy < 0.00006567 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-08, avg # of iterations = 3.0 negative rho (up, down): 7.462E-03 0.000E+00 total cpu time spent up to now is 1229.6 secs total energy = -772.43445930 Ry Harris-Foulkes estimate = -772.43881362 Ry estimated scf accuracy < 0.00009187 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-08, avg # of iterations = 3.0 negative rho (up, down): 3.283E-02 0.000E+00 total cpu time spent up to now is 1333.4 secs total energy = -772.43536785 Ry Harris-Foulkes estimate = -772.43739351 Ry estimated scf accuracy < 0.00004508 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-08, avg # of iterations = 3.0 negative rho (up, down): 1.383E-02 0.000E+00 total cpu time spent up to now is 1439.1 secs total energy = -772.43609254 Ry Harris-Foulkes estimate = -772.43712594 Ry estimated scf accuracy < 0.00002252 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 4.0 negative rho (up, down): 1.830E-02 0.000E+00 total cpu time spent up to now is 1559.6 secs total energy = -772.43745944 Ry Harris-Foulkes estimate = -772.43755604 Ry estimated scf accuracy < 0.00002027 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-08, avg # of iterations = 3.0 negative rho (up, down): 2.933E-02 0.000E+00 total cpu time spent up to now is 1661.4 secs total energy = -772.43710550 Ry Harris-Foulkes estimate = -772.43761416 Ry estimated scf accuracy < 0.00001542 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 3.0 negative rho (up, down): 3.214E-02 0.000E+00 total cpu time spent up to now is 1766.7 secs total energy = -772.43742616 Ry Harris-Foulkes estimate = -772.43743687 Ry estimated scf accuracy < 0.00000390 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-09, avg # of iterations = 3.0 negative rho (up, down): 3.273E-02 0.000E+00 total cpu time spent up to now is 1860.5 secs total energy = -772.43743973 Ry Harris-Foulkes estimate = -772.43744114 Ry estimated scf accuracy < 0.00000236 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-09, avg # of iterations = 3.0 negative rho (up, down): 4.336E-02 0.000E+00 total cpu time spent up to now is 1964.2 secs total energy = -772.43724310 Ry Harris-Foulkes estimate = -772.43746473 Ry estimated scf accuracy < 0.00000225 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-09, avg # of iterations = 4.0 negative rho (up, down): 4.151E-02 0.000E+00 total cpu time spent up to now is 2079.8 secs total energy = -772.43747736 Ry Harris-Foulkes estimate = -772.43749094 Ry estimated scf accuracy < 0.00000428 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-09, avg # of iterations = 3.0 negative rho (up, down): 3.963E-02 0.000E+00 total cpu time spent up to now is 2176.2 secs total energy = -772.43747227 Ry Harris-Foulkes estimate = -772.43748862 Ry estimated scf accuracy < 0.00000278 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-09, avg # of iterations = 3.0 negative rho (up, down): 3.932E-02 0.000E+00 total cpu time spent up to now is 2265.8 secs total energy = -772.43746344 Ry Harris-Foulkes estimate = -772.43747945 Ry estimated scf accuracy < 0.00000201 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 3.0 negative rho (up, down): 3.956E-02 0.000E+00 total cpu time spent up to now is 2370.0 secs total energy = -772.43739220 Ry Harris-Foulkes estimate = -772.43748589 Ry estimated scf accuracy < 0.00000138 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 4.0 negative rho (up, down): 4.260E-02 0.000E+00 total cpu time spent up to now is 2490.7 secs total energy = -772.43727925 Ry Harris-Foulkes estimate = -772.43750285 Ry estimated scf accuracy < 0.00000091 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-10, avg # of iterations = 4.0 negative rho (up, down): 4.455E-02 0.000E+00 total cpu time spent up to now is 2614.3 secs total energy = -772.43750440 Ry Harris-Foulkes estimate = -772.43751246 Ry estimated scf accuracy < 0.00000021 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 4.0 negative rho (up, down): 4.551E-02 0.000E+00 total cpu time spent up to now is 2732.2 secs total energy = -772.43751300 Ry Harris-Foulkes estimate = -772.43751894 Ry estimated scf accuracy < 0.00000010 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-11, avg # of iterations = 4.0 negative rho (up, down): 4.652E-02 0.000E+00 total cpu time spent up to now is 2857.9 secs total energy = -772.43751800 Ry Harris-Foulkes estimate = -772.43752110 Ry estimated scf accuracy < 0.00000004 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-11, avg # of iterations = 4.0 negative rho (up, down): 4.827E-02 0.000E+00 total cpu time spent up to now is 2984.1 secs total energy = -772.43750881 Ry Harris-Foulkes estimate = -772.43752233 Ry estimated scf accuracy < 0.00000002 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-11, avg # of iterations = 4.0 negative rho (up, down): 4.661E-02 0.000E+00 total cpu time spent up to now is 3110.6 secs total energy = -772.43750864 Ry Harris-Foulkes estimate = -772.43752406 Ry estimated scf accuracy < 0.00000003 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-11, avg # of iterations = 4.0 negative rho (up, down): 4.508E-02 0.000E+00 total cpu time spent up to now is 3236.6 secs total energy = -772.43750867 Ry Harris-Foulkes estimate = -772.43752253 Ry estimated scf accuracy < 0.00000003 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-11, avg # of iterations = 4.0 negative rho (up, down): 4.455E-02 0.000E+00 total cpu time spent up to now is 3361.4 secs total energy = -772.43751909 Ry Harris-Foulkes estimate = -772.43752076 Ry estimated scf accuracy < 0.00000003 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-11, avg # of iterations = 4.0 negative rho (up, down): 4.321E-02 0.000E+00 total cpu time spent up to now is 3481.7 secs total energy = -772.43750212 Ry Harris-Foulkes estimate = -772.43752045 Ry estimated scf accuracy < 0.00000002 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-11, avg # of iterations = 4.0 negative rho (up, down): 4.603E-02 0.000E+00 total cpu time spent up to now is 3607.3 secs total energy = -772.43746805 Ry Harris-Foulkes estimate = -772.43751829 Ry estimated scf accuracy < 0.00000004 Ry iteration # 37 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-11, avg # of iterations = 5.0 negative rho (up, down): 4.839E-02 0.000E+00 total cpu time spent up to now is 3736.7 secs total energy = -772.43749505 Ry Harris-Foulkes estimate = -772.43752149 Ry estimated scf accuracy < 0.00000003 Ry iteration # 38 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-11, avg # of iterations = 4.0 negative rho (up, down): 5.166E-02 0.000E+00 total cpu time spent up to now is 3863.7 secs total energy = -772.43748664 Ry Harris-Foulkes estimate = -772.43752379 Ry estimated scf accuracy < 0.00000003 Ry iteration # 39 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-11, avg # of iterations = 4.6 negative rho (up, down): 4.668E-02 0.000E+00 total cpu time spent up to now is 3995.0 secs total energy = -772.43741545 Ry Harris-Foulkes estimate = -772.43752796 Ry estimated scf accuracy < 0.00000008 Ry iteration # 40 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-11, avg # of iterations = 5.0 negative rho (up, down): 4.598E-02 0.000E+00 total cpu time spent up to now is 4131.8 secs total energy = -772.43751909 Ry Harris-Foulkes estimate = -772.43752159 Ry estimated scf accuracy < 0.00000002 Ry iteration # 41 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-11, avg # of iterations = 4.0 negative rho (up, down): 4.562E-02 0.000E+00 total cpu time spent up to now is 4256.6 secs total energy = -772.43752080 Ry Harris-Foulkes estimate = -772.43752170 Ry estimated scf accuracy < 0.00000002 Ry iteration # 42 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-11, avg # of iterations = 4.0 negative rho (up, down): 4.559E-02 0.000E+00 total cpu time spent up to now is 4375.2 secs total energy = -772.43752157 Ry Harris-Foulkes estimate = -772.43752155 Ry estimated scf accuracy < 0.00000002 Ry iteration # 43 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-11, avg # of iterations = 3.0 negative rho (up, down): 4.578E-02 0.000E+00 total cpu time spent up to now is 4461.4 secs total energy = -772.43752161 Ry Harris-Foulkes estimate = -772.43752158 Ry estimated scf accuracy < 0.00000002 Ry iteration # 44 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-11, avg # of iterations = 3.0 negative rho (up, down): 4.585E-02 0.000E+00 total cpu time spent up to now is 4566.9 secs total energy = -772.43752182 Ry Harris-Foulkes estimate = -772.43752177 Ry estimated scf accuracy < 0.00000002 Ry iteration # 45 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-11, avg # of iterations = 3.0 negative rho (up, down): 4.369E-02 0.000E+00 total cpu time spent up to now is 4656.6 secs total energy = -772.43748605 Ry Harris-Foulkes estimate = -772.43752185 Ry estimated scf accuracy < 0.00000002 Ry iteration # 46 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-11, avg # of iterations = 4.3 negative rho (up, down): 4.614E-02 0.000E+00 total cpu time spent up to now is 4784.7 secs total energy = -772.43748214 Ry Harris-Foulkes estimate = -772.43751873 Ry estimated scf accuracy < 0.00000004 Ry iteration # 47 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-11, avg # of iterations = 4.7 negative rho (up, down): 4.795E-02 0.000E+00 total cpu time spent up to now is 4915.8 secs total energy = -772.43750703 Ry Harris-Foulkes estimate = -772.43752178 Ry estimated scf accuracy < 0.00000002 Ry iteration # 48 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-11, avg # of iterations = 4.0 negative rho (up, down): 4.480E-02 0.000E+00 total cpu time spent up to now is 5043.0 secs total energy = -772.43747188 Ry Harris-Foulkes estimate = -772.43752354 Ry estimated scf accuracy < 0.00000003 Ry iteration # 49 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-11, avg # of iterations = 5.0 negative rho (up, down): 4.939E-02 0.000E+00 total cpu time spent up to now is 5175.9 secs total energy = -772.43742033 Ry Harris-Foulkes estimate = -772.43752027 Ry estimated scf accuracy < 0.00000002 Ry iteration # 50 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 5.0 negative rho (up, down): 4.544E-02 0.000E+00 total cpu time spent up to now is 5316.0 secs total energy = -772.43744108 Ry Harris-Foulkes estimate = -772.43752461 Ry estimated scf accuracy < 0.00000003 Ry iteration # 51 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 5.0 negative rho (up, down): 4.057E-02 0.000E+00 total cpu time spent up to now is 5450.9 secs total energy = -772.43731059 Ry Harris-Foulkes estimate = -772.43752066 Ry estimated scf accuracy < 0.00000002 Ry iteration # 52 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 5.0 negative rho (up, down): 4.866E-02 0.000E+00 total cpu time spent up to now is 5594.7 secs total energy = -772.43707901 Ry Harris-Foulkes estimate = -772.43750854 Ry estimated scf accuracy < 0.00000012 Ry iteration # 53 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 6.0 negative rho (up, down): 5.066E-02 0.000E+00 total cpu time spent up to now is 5749.4 secs total energy = -772.43751045 Ry Harris-Foulkes estimate = -772.43752032 Ry estimated scf accuracy < 0.00000003 Ry iteration # 54 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 4.0 negative rho (up, down): 4.864E-02 0.000E+00 total cpu time spent up to now is 5872.2 secs total energy = -772.43750853 Ry Harris-Foulkes estimate = -772.43752615 Ry estimated scf accuracy < 0.00000006 Ry iteration # 55 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 4.0 negative rho (up, down): 4.842E-02 0.000E+00 total cpu time spent up to now is 5993.7 secs total energy = -772.43752432 Ry Harris-Foulkes estimate = -772.43752474 Ry estimated scf accuracy < 0.00000004 Ry iteration # 56 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 3.0 negative rho (up, down): 4.708E-02 0.000E+00 total cpu time spent up to now is 6095.9 secs total energy = -772.43751420 Ry Harris-Foulkes estimate = -772.43752451 Ry estimated scf accuracy < 0.00000003 Ry iteration # 57 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 4.0 negative rho (up, down): 4.624E-02 0.000E+00 total cpu time spent up to now is 6219.8 secs total energy = -772.43751857 Ry Harris-Foulkes estimate = -772.43752285 Ry estimated scf accuracy < 0.00000003 Ry iteration # 58 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 4.0 negative rho (up, down): 4.589E-02 0.000E+00 total cpu time spent up to now is 6334.3 secs total energy = -772.43752113 Ry Harris-Foulkes estimate = -772.43752205 Ry estimated scf accuracy < 0.00000002 Ry iteration # 59 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 4.0 negative rho (up, down): 4.580E-02 0.000E+00 total cpu time spent up to now is 6454.0 secs total energy = -772.43752173 Ry Harris-Foulkes estimate = -772.43752180 Ry estimated scf accuracy < 0.00000002 Ry iteration # 60 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 3.0 negative rho (up, down): 4.642E-02 0.000E+00 total cpu time spent up to now is 6548.8 secs total energy = -772.43752028 Ry Harris-Foulkes estimate = -772.43752176 Ry estimated scf accuracy < 0.00000002 Ry iteration # 61 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 4.0 negative rho (up, down): 4.249E-02 0.000E+00 total cpu time spent up to now is 6681.1 secs total energy = -772.43741406 Ry Harris-Foulkes estimate = -772.43752239 Ry estimated scf accuracy < 0.00000002 Ry iteration # 62 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 5.0 negative rho (up, down): 4.660E-02 0.000E+00 total cpu time spent up to now is 6826.0 secs total energy = -772.43741240 Ry Harris-Foulkes estimate = -772.43751587 Ry estimated scf accuracy < 0.00000004 Ry iteration # 63 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-11, avg # of iterations = 5.0 negative rho (up, down): 4.716E-02 0.000E+00 total cpu time spent up to now is 6971.2 secs total energy = -772.43752127 Ry Harris-Foulkes estimate = -772.43752165 Ry estimated scf accuracy < 0.00000002 Ry iteration # 64 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 4.0 negative rho (up, down): 4.912E-02 0.000E+00 total cpu time spent up to now is 7099.9 secs total energy = -772.43750789 Ry Harris-Foulkes estimate = -772.43752299 Ry estimated scf accuracy < 0.00000002 Ry iteration # 65 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 4.0 negative rho (up, down): 5.063E-02 0.000E+00 total cpu time spent up to now is 7231.1 secs total energy = -772.43751868 Ry Harris-Foulkes estimate = -772.43752497 Ry estimated scf accuracy < 0.00000004 Ry iteration # 66 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 4.0 negative rho (up, down): 4.887E-02 0.000E+00 total cpu time spent up to now is 7358.5 secs total energy = -772.43751293 Ry Harris-Foulkes estimate = -772.43752708 Ry estimated scf accuracy < 0.00000006 Ry iteration # 67 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 4.0 negative rho (up, down): 4.727E-02 0.000E+00 total cpu time spent up to now is 7491.0 secs total energy = -772.43751159 Ry Harris-Foulkes estimate = -772.43752496 Ry estimated scf accuracy < 0.00000004 Ry iteration # 68 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 4.0 negative rho (up, down): 4.622E-02 0.000E+00 total cpu time spent up to now is 7623.7 secs total energy = -772.43751660 Ry Harris-Foulkes estimate = -772.43752296 Ry estimated scf accuracy < 0.00000003 Ry iteration # 69 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 4.0 negative rho (up, down): 4.610E-02 0.000E+00 total cpu time spent up to now is 7754.2 secs total energy = -772.43752200 Ry Harris-Foulkes estimate = -772.43752198 Ry estimated scf accuracy < 0.00000002 Ry iteration # 70 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 3.0 negative rho (up, down): 4.387E-02 0.000E+00 total cpu time spent up to now is 7857.6 secs total energy = -772.43748945 Ry Harris-Foulkes estimate = -772.43752207 Ry estimated scf accuracy < 0.00000002 Ry iteration # 71 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 4.2 negative rho (up, down): 4.143E-02 0.000E+00 total cpu time spent up to now is 7995.3 secs total energy = -772.43746620 Ry Harris-Foulkes estimate = -772.43751904 Ry estimated scf accuracy < 0.00000003 Ry iteration # 72 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 5.0 negative rho (up, down): 4.931E-02 0.000E+00 total cpu time spent up to now is 8135.3 secs total energy = -772.43715711 Ry Harris-Foulkes estimate = -772.43751427 Ry estimated scf accuracy < 0.00000006 Ry iteration # 73 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 5.8 negative rho (up, down): 5.317E-02 0.000E+00 total cpu time spent up to now is 8295.4 secs total energy = -772.43747805 Ry Harris-Foulkes estimate = -772.43752096 Ry estimated scf accuracy < 0.00000004 Ry iteration # 74 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 5.0 negative rho (up, down): 5.369E-02 0.000E+00 total cpu time spent up to now is 8435.2 secs total energy = -772.43753163 Ry Harris-Foulkes estimate = -772.43752912 Ry estimated scf accuracy < 0.00000012 Ry iteration # 75 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 3.6 negative rho (up, down): 5.418E-02 0.000E+00 total cpu time spent up to now is 8554.5 secs total energy = -772.43753278 Ry Harris-Foulkes estimate = -772.43753215 Ry estimated scf accuracy < 0.00000016 Ry iteration # 76 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 3.5 negative rho (up, down): 5.484E-02 0.000E+00 total cpu time spent up to now is 8668.9 secs total energy = -772.43753323 Ry Harris-Foulkes estimate = -772.43753327 Ry estimated scf accuracy < 0.00000018 Ry iteration # 77 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 4.0 negative rho (up, down): 5.045E-02 0.000E+00 total cpu time spent up to now is 8792.9 secs total energy = -772.43747020 Ry Harris-Foulkes estimate = -772.43753473 Ry estimated scf accuracy < 0.00000021 Ry iteration # 78 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 5.0 negative rho (up, down): 5.092E-02 0.000E+00 total cpu time spent up to now is 8934.2 secs total energy = -772.43752703 Ry Harris-Foulkes estimate = -772.43752616 Ry estimated scf accuracy < 0.00000006 Ry iteration # 79 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 4.0 negative rho (up, down): 5.190E-02 0.000E+00 total cpu time spent up to now is 9056.3 secs total energy = -772.43752592 Ry Harris-Foulkes estimate = -772.43752775 Ry estimated scf accuracy < 0.00000007 Ry iteration # 80 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 4.0 negative rho (up, down): 5.270E-02 0.000E+00 total cpu time spent up to now is 9179.0 secs total energy = -772.43752885 Ry Harris-Foulkes estimate = -772.43752933 Ry estimated scf accuracy < 0.00000009 Ry iteration # 81 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 4.0 negative rho (up, down): 4.602E-02 0.000E+00 total cpu time spent up to now is 9304.6 secs total energy = -772.43734180 Ry Harris-Foulkes estimate = -772.43753063 Ry estimated scf accuracy < 0.00000011 Ry iteration # 82 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 5.1 negative rho (up, down): 4.181E-02 0.000E+00 total cpu time spent up to now is 9449.3 secs total energy = -772.43738283 Ry Harris-Foulkes estimate = -772.43751902 Ry estimated scf accuracy < 0.00000002 Ry iteration # 83 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 5.0 negative rho (up, down): 3.840E-02 0.000E+00 total cpu time spent up to now is 9590.9 secs total energy = -772.43719870 Ry Harris-Foulkes estimate = -772.43751212 Ry estimated scf accuracy < 0.00000006 Ry iteration # 84 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 5.3 negative rho (up, down): 3.917E-02 0.000E+00 total cpu time spent up to now is 9739.5 secs total energy = -772.43747118 Ry Harris-Foulkes estimate = -772.43748672 Ry estimated scf accuracy < 0.00000057 Ry iteration # 85 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 4.6 negative rho (up, down): 4.253E-02 0.000E+00 total cpu time spent up to now is 9873.0 secs total energy = -772.43734790 Ry Harris-Foulkes estimate = -772.43750522 Ry estimated scf accuracy < 0.00000028 Ry iteration # 86 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 5.0 negative rho (up, down): 4.426E-02 0.000E+00 total cpu time spent up to now is 10016.8 secs total energy = -772.43749565 Ry Harris-Foulkes estimate = -772.43751491 Ry estimated scf accuracy < 0.00000005 Ry iteration # 87 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 4.0 negative rho (up, down): 4.525E-02 0.000E+00 total cpu time spent up to now is 10145.7 secs total energy = -772.43751432 Ry Harris-Foulkes estimate = -772.43751883 Ry estimated scf accuracy < 0.00000003 Ry iteration # 88 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 4.0 negative rho (up, down): 4.551E-02 0.000E+00 total cpu time spent up to now is 10269.7 secs total energy = -772.43752099 Ry Harris-Foulkes estimate = -772.43752075 Ry estimated scf accuracy < 0.00000003 Ry iteration # 89 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 3.2 negative rho (up, down): 4.560E-02 0.000E+00 total cpu time spent up to now is 10376.3 secs total energy = -772.43752148 Ry Harris-Foulkes estimate = -772.43752137 Ry estimated scf accuracy < 0.00000003 Ry iteration # 90 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 3.0 negative rho (up, down): 4.786E-02 0.000E+00 total cpu time spent up to now is 10473.5 secs total energy = -772.43749884 Ry Harris-Foulkes estimate = -772.43752153 Ry estimated scf accuracy < 0.00000003 Ry iteration # 91 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 4.0 negative rho (up, down): 4.711E-02 0.000E+00 total cpu time spent up to now is 10602.9 secs total energy = -772.43752042 Ry Harris-Foulkes estimate = -772.43752339 Ry estimated scf accuracy < 0.00000004 Ry iteration # 92 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 4.0 negative rho (up, down): 4.725E-02 0.000E+00 total cpu time spent up to now is 10730.3 secs total energy = -772.43752309 Ry Harris-Foulkes estimate = -772.43752303 Ry estimated scf accuracy < 0.00000003 Ry iteration # 93 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 3.0 negative rho (up, down): 4.408E-02 0.000E+00 total cpu time spent up to now is 10835.8 secs total energy = -772.43746343 Ry Harris-Foulkes estimate = -772.43752317 Ry estimated scf accuracy < 0.00000003 Ry iteration # 94 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 5.0 negative rho (up, down): 4.219E-02 0.000E+00 total cpu time spent up to now is 10972.6 secs total energy = -772.43748808 Ry Harris-Foulkes estimate = -772.43751883 Ry estimated scf accuracy < 0.00000003 Ry iteration # 95 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 4.1 negative rho (up, down): 4.299E-02 0.000E+00 total cpu time spent up to now is 11103.8 secs total energy = -772.43751321 Ry Harris-Foulkes estimate = -772.43751595 Ry estimated scf accuracy < 0.00000005 Ry iteration # 96 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 4.0 negative rho (up, down): 4.164E-02 0.000E+00 total cpu time spent up to now is 11231.6 secs total energy = -772.43749959 Ry Harris-Foulkes estimate = -772.43751832 Ry estimated scf accuracy < 0.00000004 Ry iteration # 97 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 4.0 negative rho (up, down): 4.096E-02 0.000E+00 total cpu time spent up to now is 11360.0 secs total energy = -772.43750912 Ry Harris-Foulkes estimate = -772.43751556 Ry estimated scf accuracy < 0.00000007 Ry iteration # 98 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 4.0 negative rho (up, down): 4.727E-02 0.000E+00 total cpu time spent up to now is 11486.6 secs total energy = -772.43723934 Ry Harris-Foulkes estimate = -772.43751399 Ry estimated scf accuracy < 0.00000010 Ry iteration # 99 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 5.3 negative rho (up, down): 4.787E-02 0.000E+00 total cpu time spent up to now is 11637.2 secs total energy = -772.43752161 Ry Harris-Foulkes estimate = -772.43751902 Ry estimated scf accuracy < 0.00000003 Ry iteration #100 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 4.0 negative rho (up, down): 5.198E-02 0.000E+00 total cpu time spent up to now is 11758.0 secs total energy = -772.43746267 Ry Harris-Foulkes estimate = -772.43752328 Ry estimated scf accuracy < 0.00000003 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file KSb4F13.save init_run : 46.65s CPU 25.25s WALL ( 1 calls) electrons : 15316.05s CPU 11729.79s WALL ( 1 calls) Called by init_run: wfcinit : 45.17s CPU 24.31s WALL ( 1 calls) potinit : 0.16s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 13260.42s CPU 10651.26s WALL ( 100 calls) sum_band : 2008.06s CPU 1051.55s WALL ( 100 calls) v_of_rho : 3.47s CPU 1.86s WALL ( 101 calls) v_h : 0.22s CPU 0.13s WALL ( 101 calls) v_xc : 3.25s CPU 1.73s WALL ( 101 calls) newd : 39.44s CPU 22.63s WALL ( 101 calls) mix_rho : 2.62s CPU 1.34s WALL ( 100 calls) Called by c_bands: init_us_2 : 19.64s CPU 10.51s WALL ( 18291 calls) cegterg : 13015.67s CPU 10523.79s WALL ( 9100 calls) Called by sum_band: sum_band:bec : 234.14s CPU 118.62s WALL ( 9100 calls) addusdens : 16.71s CPU 11.26s WALL ( 100 calls) Called by *egterg: h_psi : 7963.21s CPU 5960.16s WALL ( 43872 calls) s_psi : 666.22s CPU 524.35s WALL ( 43872 calls) g_psi : 9.54s CPU 8.33s WALL ( 34681 calls) cdiaghg : 2885.61s CPU 2728.51s WALL ( 43781 calls) cegterg:over : 551.60s CPU 550.52s WALL ( 34681 calls) cegterg:upda : 387.60s CPU 327.38s WALL ( 34681 calls) cegterg:last : 203.40s CPU 202.41s WALL ( 13518 calls) cdiaghg:chol : 108.62s CPU 105.15s WALL ( 43781 calls) cdiaghg:inve : 87.03s CPU 82.19s WALL ( 43781 calls) cdiaghg:para : 190.21s CPU 183.82s WALL ( 87562 calls) Called by h_psi: h_psi:vloc : 6714.00s CPU 5009.27s WALL ( 43872 calls) h_psi:vnl : 1232.82s CPU 939.65s WALL ( 43872 calls) add_vuspsi : 618.19s CPU 463.02s WALL ( 43872 calls) General routines calbec : 903.04s CPU 623.96s WALL ( 52972 calls) fft : 10.35s CPU 5.44s WALL ( 3123 calls) ffts : 1.04s CPU 0.56s WALL ( 804 calls) fftw : 7726.80s CPU 5471.37s WALL (23014432 calls) interpolate : 3.39s CPU 1.77s WALL ( 804 calls) davcio : 0.06s CPU 1.50s WALL ( 109 calls) Parallel routines fft_scatter : 6219.55s CPU 4562.15s WALL (23018359 calls) PWSCF : 4h16m CPU 3h16m WALL This run was terminated on: 8: 4:39 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=