Program PWSCF v.5.4.0 starts on 28Mar2017 at 16: 5:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 97 51 15 3368 1276 209 Max 98 52 16 3370 1303 211 Sum 7017 3703 1095 242539 92875 15103 bravais-lattice index = 14 lattice parameter (alat) = 14.9289 a.u. unit-cell volume = 1514.7065 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 448.0000 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)= 14.928857 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.734382 celldm(5)= -0.734382 celldm(6)= 0.468764 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.468764 0.883324 0.000000 ) a(3) = ( -0.734382 -0.441662 0.515382 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.530682 0.970155 ) b(2) = ( 0.000000 1.132088 0.970155 ) b(3) = ( 0.000000 0.000000 1.940310 ) 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 Tc read from file: /users/gautes/Pseudo/Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20e1f658a7aa6a4afb3e3f899e3635d1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1231 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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) Tc 15.00 98.00000 Tc( 1.00) Rb 9.00 85.46780 Rb( 1.00) 2 Sym. Ops., with inversion, found ( 1 have fractional translation) 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) f =( 0.7343818 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4416618 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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= 158 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.2771871), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.5543742), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.8315613), wk = 0.0114286 k( 5) = ( 0.0000000 0.2264176 0.1940310), wk = 0.0057143 k( 6) = ( 0.0000000 0.2264176 0.4712181), wk = 0.0057143 k( 7) = ( 0.0000000 0.2264176 0.7484052), wk = 0.0057143 k( 8) = ( 0.0000000 0.2264176 1.0255923), wk = 0.0057143 k( 9) = ( 0.0000000 0.2264176 -0.6375303), wk = 0.0057143 k( 10) = ( 0.0000000 0.2264176 -0.3603432), wk = 0.0057143 k( 11) = ( 0.0000000 0.2264176 -0.0831561), wk = 0.0057143 k( 12) = ( 0.0000000 0.4528351 0.3880619), wk = 0.0057143 k( 13) = ( 0.0000000 0.4528351 0.6652491), wk = 0.0057143 k( 14) = ( 0.0000000 0.4528351 0.9424362), wk = 0.0057143 k( 15) = ( 0.0000000 0.4528351 1.2196233), wk = 0.0057143 k( 16) = ( 0.0000000 0.4528351 -0.4434994), wk = 0.0057143 k( 17) = ( 0.0000000 0.4528351 -0.1663123), wk = 0.0057143 k( 18) = ( 0.0000000 0.4528351 0.1108748), wk = 0.0057143 k( 19) = ( 0.2000000 -0.1061363 0.1940310), wk = 0.0057143 k( 20) = ( 0.2000000 -0.1061363 0.4712181), wk = 0.0057143 k( 21) = ( 0.2000000 -0.1061363 0.7484052), wk = 0.0057143 k( 22) = ( 0.2000000 -0.1061363 1.0255923), wk = 0.0057143 k( 23) = ( 0.2000000 -0.1061363 -0.6375303), wk = 0.0057143 k( 24) = ( 0.2000000 -0.1061363 -0.3603432), wk = 0.0057143 k( 25) = ( 0.2000000 -0.1061363 -0.0831561), wk = 0.0057143 k( 26) = ( 0.2000000 0.1202813 0.3880619), wk = 0.0057143 k( 27) = ( 0.2000000 0.1202813 0.6652491), wk = 0.0057143 k( 28) = ( 0.2000000 0.1202813 0.9424362), wk = 0.0057143 k( 29) = ( 0.2000000 0.1202813 1.2196233), wk = 0.0057143 k( 30) = ( 0.2000000 0.1202813 -0.4434994), wk = 0.0057143 k( 31) = ( 0.2000000 0.1202813 -0.1663123), wk = 0.0057143 k( 32) = ( 0.2000000 0.1202813 0.1108748), wk = 0.0057143 k( 33) = ( 0.2000000 0.3466988 0.5820929), wk = 0.0057143 k( 34) = ( 0.2000000 0.3466988 0.8592800), wk = 0.0057143 k( 35) = ( 0.2000000 0.3466988 1.1364671), wk = 0.0057143 k( 36) = ( 0.2000000 0.3466988 1.4136542), wk = 0.0057143 k( 37) = ( 0.2000000 0.3466988 -0.2494684), wk = 0.0057143 k( 38) = ( 0.2000000 0.3466988 0.0277187), wk = 0.0057143 k( 39) = ( 0.2000000 0.3466988 0.3049058), wk = 0.0057143 k( 40) = ( 0.2000000 -0.5589714 -0.1940310), wk = 0.0057143 k( 41) = ( 0.2000000 -0.5589714 0.0831561), wk = 0.0057143 k( 42) = ( 0.2000000 -0.5589714 0.3603432), wk = 0.0057143 k( 43) = ( 0.2000000 -0.5589714 0.6375303), wk = 0.0057143 k( 44) = ( 0.2000000 -0.5589714 -1.0255923), wk = 0.0057143 k( 45) = ( 0.2000000 -0.5589714 -0.7484052), wk = 0.0057143 k( 46) = ( 0.2000000 -0.5589714 -0.4712181), wk = 0.0057143 k( 47) = ( 0.2000000 -0.3325539 0.0000000), wk = 0.0114286 k( 48) = ( 0.2000000 -0.3325539 0.2771871), wk = 0.0114286 k( 49) = ( 0.2000000 -0.3325539 0.5543742), wk = 0.0114286 k( 50) = ( 0.2000000 -0.3325539 0.8315613), wk = 0.0114286 k( 51) = ( 0.4000000 -0.2122726 0.3880619), wk = 0.0057143 k( 52) = ( 0.4000000 -0.2122726 0.6652491), wk = 0.0057143 k( 53) = ( 0.4000000 -0.2122726 0.9424362), wk = 0.0057143 k( 54) = ( 0.4000000 -0.2122726 1.2196233), wk = 0.0057143 k( 55) = ( 0.4000000 -0.2122726 -0.4434994), wk = 0.0057143 k( 56) = ( 0.4000000 -0.2122726 -0.1663123), wk = 0.0057143 k( 57) = ( 0.4000000 -0.2122726 0.1108748), wk = 0.0057143 k( 58) = ( 0.4000000 0.0141450 0.5820929), wk = 0.0057143 k( 59) = ( 0.4000000 0.0141450 0.8592800), wk = 0.0057143 k( 60) = ( 0.4000000 0.0141450 1.1364671), wk = 0.0057143 k( 61) = ( 0.4000000 0.0141450 1.4136542), wk = 0.0057143 k( 62) = ( 0.4000000 0.0141450 -0.2494684), wk = 0.0057143 k( 63) = ( 0.4000000 0.0141450 0.0277187), wk = 0.0057143 k( 64) = ( 0.4000000 0.0141450 0.3049058), wk = 0.0057143 k( 65) = ( 0.4000000 0.2405625 0.7761239), wk = 0.0057143 k( 66) = ( 0.4000000 0.2405625 1.0533110), wk = 0.0057143 k( 67) = ( 0.4000000 0.2405625 1.3304981), wk = 0.0057143 k( 68) = ( 0.4000000 0.2405625 1.6076852), wk = 0.0057143 k( 69) = ( 0.4000000 0.2405625 -0.0554374), wk = 0.0057143 k( 70) = ( 0.4000000 0.2405625 0.2217497), wk = 0.0057143 k( 71) = ( 0.4000000 0.2405625 0.4989368), wk = 0.0057143 k( 72) = ( 0.4000000 -0.6651077 0.0000000), wk = 0.0114286 k( 73) = ( 0.4000000 -0.6651077 0.2771871), wk = 0.0114286 k( 74) = ( 0.4000000 -0.6651077 0.5543742), wk = 0.0114286 k( 75) = ( 0.4000000 -0.6651077 0.8315613), wk = 0.0114286 k( 76) = ( 0.4000000 -0.4386902 0.1940310), wk = 0.0057143 k( 77) = ( 0.4000000 -0.4386902 0.4712181), wk = 0.0057143 k( 78) = ( 0.4000000 -0.4386902 0.7484052), wk = 0.0057143 k( 79) = ( 0.4000000 -0.4386902 1.0255923), wk = 0.0057143 k( 80) = ( 0.4000000 -0.4386902 -0.6375303), wk = 0.0057143 k( 81) = ( 0.4000000 -0.4386902 -0.3603432), wk = 0.0057143 k( 82) = ( 0.4000000 -0.4386902 -0.0831561), wk = 0.0057143 k( 83) = ( 0.0000000 -0.2264176 0.1940310), wk = 0.0057143 k( 84) = ( 0.0000000 -0.2264176 0.4712181), wk = 0.0057143 k( 85) = ( 0.0000000 -0.2264176 0.7484052), wk = 0.0057143 k( 86) = ( 0.0000000 -0.2264176 1.0255923), wk = 0.0057143 k( 87) = ( 0.0000000 -0.2264176 -0.6375303), wk = 0.0057143 k( 88) = ( 0.0000000 -0.2264176 -0.3603432), wk = 0.0057143 k( 89) = ( 0.0000000 -0.2264176 -0.0831561), wk = 0.0057143 k( 90) = ( 0.0000000 -0.4528351 0.3880619), wk = 0.0057143 k( 91) = ( 0.0000000 -0.4528351 0.6652491), wk = 0.0057143 k( 92) = ( 0.0000000 -0.4528351 0.9424362), wk = 0.0057143 k( 93) = ( 0.0000000 -0.4528351 1.2196233), wk = 0.0057143 k( 94) = ( 0.0000000 -0.4528351 -0.4434994), wk = 0.0057143 k( 95) = ( 0.0000000 -0.4528351 -0.1663123), wk = 0.0057143 k( 96) = ( 0.0000000 -0.4528351 0.1108748), wk = 0.0057143 k( 97) = ( -0.2000000 0.1061363 0.1940310), wk = 0.0057143 k( 98) = ( -0.2000000 0.1061363 0.4712181), wk = 0.0057143 k( 99) = ( -0.2000000 0.1061363 0.7484052), wk = 0.0057143 k( 100) = ( -0.2000000 0.1061363 1.0255923), wk = 0.0057143 k( 101) = ( -0.2000000 0.1061363 -0.6375303), wk = 0.0057143 k( 102) = ( -0.2000000 0.1061363 -0.3603432), wk = 0.0057143 k( 103) = ( -0.2000000 0.1061363 -0.0831561), wk = 0.0057143 k( 104) = ( -0.2000000 -0.1202813 0.3880619), wk = 0.0057143 k( 105) = ( -0.2000000 -0.1202813 0.6652491), wk = 0.0057143 k( 106) = ( -0.2000000 -0.1202813 0.9424362), wk = 0.0057143 k( 107) = ( -0.2000000 -0.1202813 1.2196233), wk = 0.0057143 k( 108) = ( -0.2000000 -0.1202813 -0.4434994), wk = 0.0057143 k( 109) = ( -0.2000000 -0.1202813 -0.1663123), wk = 0.0057143 k( 110) = ( -0.2000000 -0.1202813 0.1108748), wk = 0.0057143 k( 111) = ( -0.2000000 -0.3466988 0.5820929), wk = 0.0057143 k( 112) = ( -0.2000000 -0.3466988 0.8592800), wk = 0.0057143 k( 113) = ( -0.2000000 -0.3466988 1.1364671), wk = 0.0057143 k( 114) = ( -0.2000000 -0.3466988 1.4136542), wk = 0.0057143 k( 115) = ( -0.2000000 -0.3466988 -0.2494684), wk = 0.0057143 k( 116) = ( -0.2000000 -0.3466988 0.0277187), wk = 0.0057143 k( 117) = ( -0.2000000 -0.3466988 0.3049058), wk = 0.0057143 k( 118) = ( -0.2000000 0.5589714 -0.1940310), wk = 0.0057143 k( 119) = ( -0.2000000 0.5589714 0.0831561), wk = 0.0057143 k( 120) = ( -0.2000000 0.5589714 0.3603432), wk = 0.0057143 k( 121) = ( -0.2000000 0.5589714 0.6375303), wk = 0.0057143 k( 122) = ( -0.2000000 0.5589714 -1.0255923), wk = 0.0057143 k( 123) = ( -0.2000000 0.5589714 -0.7484052), wk = 0.0057143 k( 124) = ( -0.2000000 0.5589714 -0.4712181), wk = 0.0057143 k( 125) = ( -0.2000000 0.3325539 0.2771871), wk = 0.0114286 k( 126) = ( -0.2000000 0.3325539 0.5543742), wk = 0.0114286 k( 127) = ( -0.2000000 0.3325539 0.8315613), wk = 0.0114286 k( 128) = ( -0.4000000 0.2122726 0.3880619), wk = 0.0057143 k( 129) = ( -0.4000000 0.2122726 0.6652491), wk = 0.0057143 k( 130) = ( -0.4000000 0.2122726 0.9424362), wk = 0.0057143 k( 131) = ( -0.4000000 0.2122726 1.2196233), wk = 0.0057143 k( 132) = ( -0.4000000 0.2122726 -0.4434994), wk = 0.0057143 k( 133) = ( -0.4000000 0.2122726 -0.1663123), wk = 0.0057143 k( 134) = ( -0.4000000 0.2122726 0.1108748), wk = 0.0057143 k( 135) = ( -0.4000000 -0.0141450 0.5820929), wk = 0.0057143 k( 136) = ( -0.4000000 -0.0141450 0.8592800), wk = 0.0057143 k( 137) = ( -0.4000000 -0.0141450 1.1364671), wk = 0.0057143 k( 138) = ( -0.4000000 -0.0141450 1.4136542), wk = 0.0057143 k( 139) = ( -0.4000000 -0.0141450 -0.2494684), wk = 0.0057143 k( 140) = ( -0.4000000 -0.0141450 0.0277187), wk = 0.0057143 k( 141) = ( -0.4000000 -0.0141450 0.3049058), wk = 0.0057143 k( 142) = ( -0.4000000 -0.2405625 0.7761239), wk = 0.0057143 k( 143) = ( -0.4000000 -0.2405625 1.0533110), wk = 0.0057143 k( 144) = ( -0.4000000 -0.2405625 1.3304981), wk = 0.0057143 k( 145) = ( -0.4000000 -0.2405625 1.6076852), wk = 0.0057143 k( 146) = ( -0.4000000 -0.2405625 -0.0554374), wk = 0.0057143 k( 147) = ( -0.4000000 -0.2405625 0.2217497), wk = 0.0057143 k( 148) = ( -0.4000000 -0.2405625 0.4989368), wk = 0.0057143 k( 149) = ( -0.4000000 0.6651077 0.2771871), wk = 0.0114286 k( 150) = ( -0.4000000 0.6651077 0.5543742), wk = 0.0114286 k( 151) = ( -0.4000000 0.6651077 0.8315613), wk = 0.0114286 k( 152) = ( -0.4000000 0.4386902 0.1940310), wk = 0.0057143 k( 153) = ( -0.4000000 0.4386902 0.4712181), wk = 0.0057143 k( 154) = ( -0.4000000 0.4386902 0.7484052), wk = 0.0057143 k( 155) = ( -0.4000000 0.4386902 1.0255923), wk = 0.0057143 k( 156) = ( -0.4000000 0.4386902 -0.6375303), wk = 0.0057143 k( 157) = ( -0.4000000 0.4386902 -0.3603432), wk = 0.0057143 k( 158) = ( -0.4000000 0.4386902 -0.0831561), wk = 0.0057143 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0057143 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0057143 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0057143 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0057143 k( 9) = ( 0.0000000 0.2000000 -0.4285714), wk = 0.0057143 k( 10) = ( 0.0000000 0.2000000 -0.2857143), wk = 0.0057143 k( 11) = ( 0.0000000 0.2000000 -0.1428571), wk = 0.0057143 k( 12) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0057143 k( 13) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0057143 k( 14) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0057143 k( 15) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0057143 k( 16) = ( 0.0000000 0.4000000 -0.4285714), wk = 0.0057143 k( 17) = ( 0.0000000 0.4000000 -0.2857143), wk = 0.0057143 k( 18) = ( 0.0000000 0.4000000 -0.1428571), wk = 0.0057143 k( 19) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0057143 k( 20) = ( 0.2000000 -0.0000000 0.1428571), wk = 0.0057143 k( 21) = ( 0.2000000 -0.0000000 0.2857143), wk = 0.0057143 k( 22) = ( 0.2000000 -0.0000000 0.4285714), wk = 0.0057143 k( 23) = ( 0.2000000 -0.0000000 -0.4285714), wk = 0.0057143 k( 24) = ( 0.2000000 -0.0000000 -0.2857143), wk = 0.0057143 k( 25) = ( 0.2000000 -0.0000000 -0.1428571), wk = 0.0057143 k( 26) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0057143 k( 27) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0057143 k( 28) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0057143 k( 29) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0057143 k( 30) = ( 0.2000000 0.2000000 -0.4285714), wk = 0.0057143 k( 31) = ( 0.2000000 0.2000000 -0.2857143), wk = 0.0057143 k( 32) = ( 0.2000000 0.2000000 -0.1428571), wk = 0.0057143 k( 33) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0057143 k( 34) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0057143 k( 35) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0057143 k( 36) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0057143 k( 37) = ( 0.2000000 0.4000000 -0.4285714), wk = 0.0057143 k( 38) = ( 0.2000000 0.4000000 -0.2857143), wk = 0.0057143 k( 39) = ( 0.2000000 0.4000000 -0.1428571), wk = 0.0057143 k( 40) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0057143 k( 41) = ( 0.2000000 -0.4000000 0.1428571), wk = 0.0057143 k( 42) = ( 0.2000000 -0.4000000 0.2857143), wk = 0.0057143 k( 43) = ( 0.2000000 -0.4000000 0.4285714), wk = 0.0057143 k( 44) = ( 0.2000000 -0.4000000 -0.4285714), wk = 0.0057143 k( 45) = ( 0.2000000 -0.4000000 -0.2857143), wk = 0.0057143 k( 46) = ( 0.2000000 -0.4000000 -0.1428571), wk = 0.0057143 k( 47) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0114286 k( 48) = ( 0.2000000 -0.2000000 0.1428571), wk = 0.0114286 k( 49) = ( 0.2000000 -0.2000000 0.2857143), wk = 0.0114286 k( 50) = ( 0.2000000 -0.2000000 0.4285714), wk = 0.0114286 k( 51) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0057143 k( 52) = ( 0.4000000 -0.0000000 0.1428571), wk = 0.0057143 k( 53) = ( 0.4000000 -0.0000000 0.2857143), wk = 0.0057143 k( 54) = ( 0.4000000 -0.0000000 0.4285714), wk = 0.0057143 k( 55) = ( 0.4000000 -0.0000000 -0.4285714), wk = 0.0057143 k( 56) = ( 0.4000000 -0.0000000 -0.2857143), wk = 0.0057143 k( 57) = ( 0.4000000 -0.0000000 -0.1428571), wk = 0.0057143 k( 58) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0057143 k( 59) = ( 0.4000000 0.2000000 0.1428571), wk = 0.0057143 k( 60) = ( 0.4000000 0.2000000 0.2857143), wk = 0.0057143 k( 61) = ( 0.4000000 0.2000000 0.4285714), wk = 0.0057143 k( 62) = ( 0.4000000 0.2000000 -0.4285714), wk = 0.0057143 k( 63) = ( 0.4000000 0.2000000 -0.2857143), wk = 0.0057143 k( 64) = ( 0.4000000 0.2000000 -0.1428571), wk = 0.0057143 k( 65) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0057143 k( 66) = ( 0.4000000 0.4000000 0.1428571), wk = 0.0057143 k( 67) = ( 0.4000000 0.4000000 0.2857143), wk = 0.0057143 k( 68) = ( 0.4000000 0.4000000 0.4285714), wk = 0.0057143 k( 69) = ( 0.4000000 0.4000000 -0.4285714), wk = 0.0057143 k( 70) = ( 0.4000000 0.4000000 -0.2857143), wk = 0.0057143 k( 71) = ( 0.4000000 0.4000000 -0.1428571), wk = 0.0057143 k( 72) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0114286 k( 73) = ( 0.4000000 -0.4000000 0.1428571), wk = 0.0114286 k( 74) = ( 0.4000000 -0.4000000 0.2857143), wk = 0.0114286 k( 75) = ( 0.4000000 -0.4000000 0.4285714), wk = 0.0114286 k( 76) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0057143 k( 77) = ( 0.4000000 -0.2000000 0.1428571), wk = 0.0057143 k( 78) = ( 0.4000000 -0.2000000 0.2857143), wk = 0.0057143 k( 79) = ( 0.4000000 -0.2000000 0.4285714), wk = 0.0057143 k( 80) = ( 0.4000000 -0.2000000 -0.4285714), wk = 0.0057143 k( 81) = ( 0.4000000 -0.2000000 -0.2857143), wk = 0.0057143 k( 82) = ( 0.4000000 -0.2000000 -0.1428571), wk = 0.0057143 k( 83) = ( 0.0000000 -0.2000000 0.2000000), wk = 0.0057143 k( 84) = ( 0.0000000 -0.2000000 0.3428571), wk = 0.0057143 k( 85) = ( 0.0000000 -0.2000000 0.4857143), wk = 0.0057143 k( 86) = ( 0.0000000 -0.2000000 0.6285714), wk = 0.0057143 k( 87) = ( 0.0000000 -0.2000000 -0.2285714), wk = 0.0057143 k( 88) = ( 0.0000000 -0.2000000 -0.0857143), wk = 0.0057143 k( 89) = ( 0.0000000 -0.2000000 0.0571429), wk = 0.0057143 k( 90) = ( 0.0000000 -0.4000000 0.4000000), wk = 0.0057143 k( 91) = ( 0.0000000 -0.4000000 0.5428571), wk = 0.0057143 k( 92) = ( 0.0000000 -0.4000000 0.6857143), wk = 0.0057143 k( 93) = ( 0.0000000 -0.4000000 0.8285714), wk = 0.0057143 k( 94) = ( 0.0000000 -0.4000000 -0.0285714), wk = 0.0057143 k( 95) = ( 0.0000000 -0.4000000 0.1142857), wk = 0.0057143 k( 96) = ( 0.0000000 -0.4000000 0.2571429), wk = 0.0057143 k( 97) = ( -0.2000000 0.0000000 0.2000000), wk = 0.0057143 k( 98) = ( -0.2000000 0.0000000 0.3428571), wk = 0.0057143 k( 99) = ( -0.2000000 0.0000000 0.4857143), wk = 0.0057143 k( 100) = ( -0.2000000 0.0000000 0.6285714), wk = 0.0057143 k( 101) = ( -0.2000000 0.0000000 -0.2285714), wk = 0.0057143 k( 102) = ( -0.2000000 0.0000000 -0.0857143), wk = 0.0057143 k( 103) = ( -0.2000000 0.0000000 0.0571429), wk = 0.0057143 k( 104) = ( -0.2000000 -0.2000000 0.4000000), wk = 0.0057143 k( 105) = ( -0.2000000 -0.2000000 0.5428571), wk = 0.0057143 k( 106) = ( -0.2000000 -0.2000000 0.6857143), wk = 0.0057143 k( 107) = ( -0.2000000 -0.2000000 0.8285714), wk = 0.0057143 k( 108) = ( -0.2000000 -0.2000000 -0.0285714), wk = 0.0057143 k( 109) = ( -0.2000000 -0.2000000 0.1142857), wk = 0.0057143 k( 110) = ( -0.2000000 -0.2000000 0.2571429), wk = 0.0057143 k( 111) = ( -0.2000000 -0.4000000 0.6000000), wk = 0.0057143 k( 112) = ( -0.2000000 -0.4000000 0.7428571), wk = 0.0057143 k( 113) = ( -0.2000000 -0.4000000 0.8857143), wk = 0.0057143 k( 114) = ( -0.2000000 -0.4000000 1.0285714), wk = 0.0057143 k( 115) = ( -0.2000000 -0.4000000 0.1714286), wk = 0.0057143 k( 116) = ( -0.2000000 -0.4000000 0.3142857), wk = 0.0057143 k( 117) = ( -0.2000000 -0.4000000 0.4571429), wk = 0.0057143 k( 118) = ( -0.2000000 0.4000000 -0.2000000), wk = 0.0057143 k( 119) = ( -0.2000000 0.4000000 -0.0571429), wk = 0.0057143 k( 120) = ( -0.2000000 0.4000000 0.0857143), wk = 0.0057143 k( 121) = ( -0.2000000 0.4000000 0.2285714), wk = 0.0057143 k( 122) = ( -0.2000000 0.4000000 -0.6285714), wk = 0.0057143 k( 123) = ( -0.2000000 0.4000000 -0.4857143), wk = 0.0057143 k( 124) = ( -0.2000000 0.4000000 -0.3428571), wk = 0.0057143 k( 125) = ( -0.2000000 0.2000000 0.1428571), wk = 0.0114286 k( 126) = ( -0.2000000 0.2000000 0.2857143), wk = 0.0114286 k( 127) = ( -0.2000000 0.2000000 0.4285714), wk = 0.0114286 k( 128) = ( -0.4000000 0.0000000 0.4000000), wk = 0.0057143 k( 129) = ( -0.4000000 0.0000000 0.5428571), wk = 0.0057143 k( 130) = ( -0.4000000 0.0000000 0.6857143), wk = 0.0057143 k( 131) = ( -0.4000000 0.0000000 0.8285714), wk = 0.0057143 k( 132) = ( -0.4000000 0.0000000 -0.0285714), wk = 0.0057143 k( 133) = ( -0.4000000 0.0000000 0.1142857), wk = 0.0057143 k( 134) = ( -0.4000000 0.0000000 0.2571429), wk = 0.0057143 k( 135) = ( -0.4000000 -0.2000000 0.6000000), wk = 0.0057143 k( 136) = ( -0.4000000 -0.2000000 0.7428571), wk = 0.0057143 k( 137) = ( -0.4000000 -0.2000000 0.8857143), wk = 0.0057143 k( 138) = ( -0.4000000 -0.2000000 1.0285714), wk = 0.0057143 k( 139) = ( -0.4000000 -0.2000000 0.1714286), wk = 0.0057143 k( 140) = ( -0.4000000 -0.2000000 0.3142857), wk = 0.0057143 k( 141) = ( -0.4000000 -0.2000000 0.4571429), wk = 0.0057143 k( 142) = ( -0.4000000 -0.4000000 0.8000000), wk = 0.0057143 k( 143) = ( -0.4000000 -0.4000000 0.9428571), wk = 0.0057143 k( 144) = ( -0.4000000 -0.4000000 1.0857143), wk = 0.0057143 k( 145) = ( -0.4000000 -0.4000000 1.2285714), wk = 0.0057143 k( 146) = ( -0.4000000 -0.4000000 0.3714286), wk = 0.0057143 k( 147) = ( -0.4000000 -0.4000000 0.5142857), wk = 0.0057143 k( 148) = ( -0.4000000 -0.4000000 0.6571429), wk = 0.0057143 k( 149) = ( -0.4000000 0.4000000 0.1428571), wk = 0.0114286 k( 150) = ( -0.4000000 0.4000000 0.2857143), wk = 0.0114286 k( 151) = ( -0.4000000 0.4000000 0.4285714), wk = 0.0114286 k( 152) = ( -0.4000000 0.2000000 0.2000000), wk = 0.0057143 k( 153) = ( -0.4000000 0.2000000 0.3428571), wk = 0.0057143 k( 154) = ( -0.4000000 0.2000000 0.4857143), wk = 0.0057143 k( 155) = ( -0.4000000 0.2000000 0.6285714), wk = 0.0057143 k( 156) = ( -0.4000000 0.2000000 -0.2285714), wk = 0.0057143 k( 157) = ( -0.4000000 0.2000000 -0.0857143), wk = 0.0057143 k( 158) = ( -0.4000000 0.2000000 0.0571429), wk = 0.0057143 Dense grid: 242539 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 92875 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 338, 116) NL pseudopotentials 0.64 Mb ( 169, 248) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.03 Mb ( 3369) G-vector shells 0.01 Mb ( 1578) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.39 Mb ( 338, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.88 Mb ( 248, 2, 116) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 95.95301, renormalised to 96.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 54.1 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 166.2 secs total energy = -702.41930179 Ry Harris-Foulkes estimate = -707.03587898 Ry estimated scf accuracy < 5.76426131 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 3.1 negative rho (up, down): 8.246E-02 0.000E+00 total cpu time spent up to now is 322.8 secs total energy = -702.58942382 Ry Harris-Foulkes estimate = -713.57735089 Ry estimated scf accuracy < 40.78830064 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 5.0 negative rho (up, down): 6.431E+01 0.000E+00 total cpu time spent up to now is 517.8 secs total energy = -936.33117521 Ry Harris-Foulkes estimate = -1395.95542000 Ry estimated scf accuracy < 1305855.59350053 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 4.0 negative rho (up, down): 8.344E+01 0.000E+00 total cpu time spent up to now is 706.1 secs total energy = -921.43496536 Ry Harris-Foulkes estimate = -976.30390759 Ry estimated scf accuracy < 1183194.93826531 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 5.0 negative rho (up, down): 8.763E+01 0.000E+00 total cpu time spent up to now is 831.2 secs total energy = -903.31640340 Ry Harris-Foulkes estimate = -944.65734829 Ry estimated scf accuracy < 1169747.10452221 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 3.1 negative rho (up, down): 9.025E+01 0.000E+00 total cpu time spent up to now is 947.4 secs total energy = -875.18484476 Ry Harris-Foulkes estimate = -905.61982133 Ry estimated scf accuracy < 1150660.47024003 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 3.0 negative rho (up, down): 9.042E+01 0.000E+00 total cpu time spent up to now is 1059.2 secs total energy = -885.85079209 Ry Harris-Foulkes estimate = -877.75280121 Ry estimated scf accuracy < 1132064.07031588 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 4.2 negative rho (up, down): 9.028E+01 0.000E+00 total cpu time spent up to now is 1180.8 secs total energy = -915.90451888 Ry Harris-Foulkes estimate = -898.56210621 Ry estimated scf accuracy < 1140537.75336811 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 2.7 negative rho (up, down): 9.125E+01 0.000E+00 total cpu time spent up to now is 1288.4 secs total energy = -886.08720367 Ry Harris-Foulkes estimate = -917.80774265 Ry estimated scf accuracy < 1149382.74619710 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 2.4 negative rho (up, down): 9.374E+01 0.000E+00 total cpu time spent up to now is 1399.2 secs total energy = -95.62745094 Ry Harris-Foulkes estimate = -888.01020573 Ry estimated scf accuracy < 1137976.90144500 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 4.0 negative rho (up, down): 5.481E+01 0.000E+00 total cpu time spent up to now is 1586.1 secs total energy = -2648.66612474 Ry Harris-Foulkes estimate = -1499.72964121 Ry estimated scf accuracy < 1325155.51862024 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 4.0 negative rho (up, down): 7.994E+01 0.000E+00 total cpu time spent up to now is 1779.6 secs total energy = -2661.43894953 Ry Harris-Foulkes estimate = -2751.45460415 Ry estimated scf accuracy < 1418429.13204059 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 5.0 negative rho (up, down): 9.597E+01 0.000E+00 total cpu time spent up to now is 1997.0 secs total energy = -2421.73310094 Ry Harris-Foulkes estimate = -2764.78987496 Ry estimated scf accuracy < 1414235.90746292 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 4.9 negative rho (up, down): 1.000E+02 0.000E+00 total cpu time spent up to now is 2206.9 secs total energy = -2182.85423922 Ry Harris-Foulkes estimate = -2437.11400506 Ry estimated scf accuracy < 1407517.84612925 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 4.0 negative rho (up, down): 1.011E+02 0.000E+00 total cpu time spent up to now is 2362.9 secs total energy = -2131.05464308 Ry Harris-Foulkes estimate = -2192.50739709 Ry estimated scf accuracy < 1397850.92194002 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 4.0 negative rho (up, down): 1.017E+02 0.000E+00 total cpu time spent up to now is 2524.8 secs total energy = -1816.85621563 Ry Harris-Foulkes estimate = -2136.88733602 Ry estimated scf accuracy < 1393598.42040372 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 4.2 negative rho (up, down): 1.010E+02 0.000E+00 total cpu time spent up to now is 2648.3 secs total energy = -1273.34217582 Ry Harris-Foulkes estimate = -1822.58115049 Ry estimated scf accuracy < 1369014.99189259 Ry iteration # 18 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 4.0 negative rho (up, down): 9.946E+01 0.000E+00 total cpu time spent up to now is 2836.9 secs total energy = -3786.81985798 Ry Harris-Foulkes estimate = -1293.52288359 Ry estimated scf accuracy < 1258728.99576189 Ry iteration # 19 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 5.0 negative rho (up, down): 2.103E+02 0.000E+00 total cpu time spent up to now is 3053.5 secs total energy = 10794.84253459 Ry Harris-Foulkes estimate = -4123.49889635 Ry estimated scf accuracy < 1428959.30861935 Ry iteration # 20 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 13.5 negative rho (up, down): 6.338E+01 0.000E+00 total cpu time spent up to now is 3455.5 secs total energy = -7067.79131379 Ry Harris-Foulkes estimate = -18047.46966175 Ry estimated scf accuracy < 1427251.70231586 Ry iteration # 21 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 8.0 negative rho (up, down): 8.406E+01 0.000E+00 total cpu time spent up to now is 3749.9 secs total energy = -2748.65248014 Ry Harris-Foulkes estimate = -7391.73973506 Ry estimated scf accuracy < 1435909.05530114 Ry iteration # 22 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 8.0 negative rho (up, down): 9.552E+01 0.000E+00 total cpu time spent up to now is 4046.7 secs total energy = -2761.69579376 Ry Harris-Foulkes estimate = -2886.83713310 Ry estimated scf accuracy < 1419850.09079448 Ry iteration # 23 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 5.0 negative rho (up, down): 9.979E+01 0.000E+00 total cpu time spent up to now is 4257.8 secs total energy = -2486.66100459 Ry Harris-Foulkes estimate = -2790.43428708 Ry estimated scf accuracy < 1417884.08529210 Ry iteration # 24 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 5.0 negative rho (up, down): 1.010E+02 0.000E+00 total cpu time spent up to now is 4388.1 secs total energy = -2445.54807993 Ry Harris-Foulkes estimate = -2494.64863983 Ry estimated scf accuracy < 1411361.94183002 Ry iteration # 25 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 4.0 negative rho (up, down): 1.013E+02 0.000E+00 total cpu time spent up to now is 4576.4 secs total energy = -2005.28942571 Ry Harris-Foulkes estimate = -2471.75070165 Ry estimated scf accuracy < 1408082.77399325 Ry iteration # 26 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 4.7 negative rho (up, down): 1.012E+02 0.000E+00 total cpu time spent up to now is 4732.2 secs total energy = -1940.14542800 Ry Harris-Foulkes estimate = -2010.32127129 Ry estimated scf accuracy < 1386145.02540289 Ry iteration # 27 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 4.0 negative rho (up, down): 1.073E+02 0.000E+00 total cpu time spent up to now is 4885.0 secs total energy = -6562.29786853 Ry Harris-Foulkes estimate = -1947.60290900 Ry estimated scf accuracy < 1378545.29843898 Ry iteration # 28 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 8.4 negative rho (up, down): 3.375E+02 0.000E+00 total cpu time spent up to now is 5203.8 secs total energy = 76339.40434051 Ry Harris-Foulkes estimate = -7141.37776072 Ry estimated scf accuracy < 1440459.21741918 Ry iteration # 29 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 17.7 negative rho (up, down): 1.253E+02 0.000E+00 total cpu time spent up to now is 5770.1 secs total energy = -51838.93801459 Ry Harris-Foulkes estimate = -98588.55664164 Ry estimated scf accuracy < 1539746.75164839 Ry iteration # 30 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 14.4 negative rho (up, down): 9.453E+01 0.000E+00 total cpu time spent up to now is 6143.0 secs total energy = -21327.04811179 Ry Harris-Foulkes estimate = -52587.02692355 Ry estimated scf accuracy < 1493930.00027809 Ry iteration # 31 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 10.3 negative rho (up, down): 9.892E+01 0.000E+00 total cpu time spent up to now is 6514.6 secs total energy = -11657.73078192 Ry Harris-Foulkes estimate = -21761.67913761 Ry estimated scf accuracy < 1460162.19291941 Ry iteration # 32 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 7.7 negative rho (up, down): 1.011E+02 0.000E+00 total cpu time spent up to now is 6788.9 secs total energy = -9956.66154982 Ry Harris-Foulkes estimate = -11731.83733636 Ry estimated scf accuracy < 1448065.35544890 Ry iteration # 33 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 5.2 negative rho (up, down): 1.017E+02 0.000E+00 total cpu time spent up to now is 6995.0 secs total energy = -765.30853383 Ry Harris-Foulkes estimate = -9978.18706716 Ry estimated scf accuracy < 1446211.94168030 Ry iteration # 34 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 5.0 negative rho (up, down): 8.930E+01 0.000E+00 total cpu time spent up to now is 7215.1 secs total energy = -3418.51348508 Ry Harris-Foulkes estimate = -908.58673825 Ry estimated scf accuracy < 1144716.60869286 Ry iteration # 35 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 4.0 negative rho (up, down): 9.728E+01 0.000E+00 total cpu time spent up to now is 7404.4 secs total energy = -1838.32242270 Ry Harris-Foulkes estimate = -4073.54021003 Ry estimated scf accuracy < 1431838.98392405 Ry iteration # 36 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 4.9 negative rho (up, down): 9.719E+01 0.000E+00 total cpu time spent up to now is 7597.6 secs total energy = -7654.46450120 Ry Harris-Foulkes estimate = -1970.08317019 Ry estimated scf accuracy < 1384686.80472664 Ry iteration # 37 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 5.0 negative rho (up, down): 3.860E+02 0.000E+00 total cpu time spent up to now is 7820.3 secs total energy = -96896.03680180 Ry Harris-Foulkes estimate = -8167.23325273 Ry estimated scf accuracy < 1443516.47067442 Ry iteration # 38 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged ethr = 6.00E-03, avg # of iterations = 16.1 negative rho (up, down): 4.195E+02 0.000E+00 total cpu time spent up to now is 8323.4 secs total energy = -277572.44619513 Ry Harris-Foulkes estimate = -109641.66573312 Ry estimated scf accuracy < 1550194.85777533 Ry iteration # 39 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 10.9 negative rho (up, down): 5.409E+02 0.000E+00 total cpu time spent up to now is 8614.9 secs total energy = -467806.70198044 Ry Harris-Foulkes estimate = -282947.52562654 Ry estimated scf accuracy < 1728474.14876397 Ry iteration # 40 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 7.4 negative rho (up, down): 2.798E+02 0.000E+00 total cpu time spent up to now is 8834.5 secs total energy = 11107.76512394 Ry Harris-Foulkes estimate = -467899.46503784 Ry estimated scf accuracy < 1913737.08892009 Ry iteration # 41 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 12.1 negative rho (up, down): 9.556E+01 0.000E+00 total cpu time spent up to now is 9171.2 secs total energy = -93596.45779542 Ry Harris-Foulkes estimate = -30950.82503009 Ry estimated scf accuracy < 1464202.47765320 Ry iteration # 42 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 10.9 negative rho (up, down): 9.054E+01 0.000E+00 total cpu time spent up to now is 9522.0 secs total energy = -42179.26294662 Ry Harris-Foulkes estimate = -109525.93506489 Ry estimated scf accuracy < 1553601.63514089 Ry iteration # 43 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 8.0 negative rho (up, down): 1.256E+02 0.000E+00 total cpu time spent up to now is 9847.3 secs total energy = -79531.07195157 Ry Harris-Foulkes estimate = -42456.91008070 Ry estimated scf accuracy < 1481678.05004478 Ry iteration # 44 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 8.0 negative rho (up, down): 1.007E+02 0.000E+00 total cpu time spent up to now is 10164.9 secs total energy = 4780.82450686 Ry Harris-Foulkes estimate = -79731.45297278 Ry estimated scf accuracy < 1523320.56307984 Ry iteration # 45 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 8.0 negative rho (up, down): 5.306E+01 0.000E+00 total cpu time spent up to now is 10472.0 secs total energy = -38125.46627053 Ry Harris-Foulkes estimate = -5843.63404658 Ry estimated scf accuracy < 1439158.88129483 Ry iteration # 46 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 8.0 negative rho (up, down): 8.054E+01 0.000E+00 total cpu time spent up to now is 10790.3 secs total energy = -16252.22525005 Ry Harris-Foulkes estimate = -44857.32535114 Ry estimated scf accuracy < 1486222.54572671 Ry iteration # 47 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 9.7 negative rho (up, down): 9.585E+01 0.000E+00 total cpu time spent up to now is 11063.7 secs total energy = 16636.55600763 Ry Harris-Foulkes estimate = -17617.31008095 Ry estimated scf accuracy < 1455994.87119989 Ry iteration # 48 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 10.0 negative rho (up, down): 3.361E+01 0.000E+00 total cpu time spent up to now is 11335.2 secs total energy = -9840.58174076 Ry Harris-Foulkes estimate = -17679.56694271 Ry estimated scf accuracy < 1455817.07052433 Ry iteration # 49 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 5.0 negative rho (up, down): 8.429E+01 0.000E+00 total cpu time spent up to now is 11476.1 secs total energy = -21590.66983627 Ry Harris-Foulkes estimate = -9860.43849686 Ry estimated scf accuracy < 1446218.56972196 Ry iteration # 50 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 6.0 negative rho (up, down): 1.022E+02 0.000E+00 total cpu time spent up to now is 11646.1 secs total energy = -31020.11046902 Ry Harris-Foulkes estimate = -21597.83226907 Ry estimated scf accuracy < 1460106.88439596 Ry iteration # 51 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 4.7 negative rho (up, down): 1.076E+02 0.000E+00 total cpu time spent up to now is 11836.4 secs total energy = -34253.37945425 Ry Harris-Foulkes estimate = -31047.76774429 Ry estimated scf accuracy < 1470494.53145999 Ry iteration # 52 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 4.0 negative rho (up, down): 1.068E+02 0.000E+00 total cpu time spent up to now is 11993.1 secs total energy = -28648.33676558 Ry Harris-Foulkes estimate = -34268.73617550 Ry estimated scf accuracy < 1473569.10184153 Ry iteration # 53 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 5.0 negative rho (up, down): 1.104E+02 0.000E+00 total cpu time spent up to now is 12120.9 secs total energy = -36269.24436760 Ry Harris-Foulkes estimate = -28658.26451371 Ry estimated scf accuracy < 1467046.39273039 Ry iteration # 54 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 3.0 negative rho (up, down): 1.090E+02 0.000E+00 total cpu time spent up to now is 12234.1 secs total energy = -32094.26365626 Ry Harris-Foulkes estimate = -36270.84361428 Ry estimated scf accuracy < 1475181.84585906 Ry iteration # 55 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 4.9 negative rho (up, down): 1.111E+02 0.000E+00 total cpu time spent up to now is 12364.9 secs total energy = -37594.95007233 Ry Harris-Foulkes estimate = -32101.56730900 Ry estimated scf accuracy < 1471211.94148965 Ry iteration # 56 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 5.1 negative rho (up, down): 1.836E+03 0.000E+00 total cpu time spent up to now is 12494.4 secs total energy = 1395659.94743770 Ry Harris-Foulkes estimate = -37605.71935197 Ry estimated scf accuracy < 1476598.89642373 Ry iteration # 57 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 27.4 negative rho (up, down): 5.398E+02 0.000E+00 total cpu time spent up to now is 13228.9 secs total energy =-1014527.59346317 Ry Harris-Foulkes estimate =-3894932.57526325 Ry estimated scf accuracy < 5343902.15022435 Ry iteration # 58 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 13.0 negative rho (up, down): 1.677E+02 0.000E+00 total cpu time spent up to now is 13571.1 secs total energy = -184674.21380935 Ry Harris-Foulkes estimate =-1014827.49005821 Ry estimated scf accuracy < 2462831.94180133 Ry iteration # 59 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 12.0 negative rho (up, down): 1.798E+02 0.000E+00 total cpu time spent up to now is 13997.2 secs total energy = -184733.08064883 Ry Harris-Foulkes estimate = -185829.77877262 Ry estimated scf accuracy < 1630242.37362515 Ry iteration # 60 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 8.0 negative rho (up, down): 1.376E+02 0.000E+00 total cpu time spent up to now is 14312.8 secs total energy = -93729.40120559 Ry Harris-Foulkes estimate = -184836.89199626 Ry estimated scf accuracy < 1629132.60571834 Ry iteration # 61 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 5.0 negative rho (up, down): 1.172E+02 0.000E+00 total cpu time spent up to now is 14533.8 secs total energy = -48257.34781431 Ry Harris-Foulkes estimate = -93771.07507138 Ry estimated scf accuracy < 1537515.24463562 Ry iteration # 62 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 5.0 negative rho (up, down): 1.171E+02 0.000E+00 total cpu time spent up to now is 14737.5 secs total energy = -46801.08478402 Ry Harris-Foulkes estimate = -48295.35933473 Ry estimated scf accuracy < 1489083.08583473 Ry iteration # 63 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 5.0 negative rho (up, down): 1.063E+02 0.000E+00 total cpu time spent up to now is 14926.4 secs total energy = -21014.28525720 Ry Harris-Foulkes estimate = -46815.41898940 Ry estimated scf accuracy < 1487536.42998980 Ry iteration # 64 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 5.0 negative rho (up, down): 1.089E+02 0.000E+00 total cpu time spent up to now is 15125.4 secs total energy = 26370.48906326 Ry Harris-Foulkes estimate = -21222.14915182 Ry estimated scf accuracy < 1459615.01894125 Ry iteration # 65 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 7.1 negative rho (up, down): 1.210E+03 0.000E+00 total cpu time spent up to now is 15372.9 secs total energy =-2673626.46101618 Ry Harris-Foulkes estimate = -29231.90536356 Ry estimated scf accuracy < 1468683.49543136 Ry iteration # 66 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.00E-03, avg # of iterations = 20.0 negative rho (up, down): 4.545E+02 0.000E+00 total cpu time spent up to now is 15951.8 secs total energy = -811352.73358154 Ry Harris-Foulkes estimate =-2817133.18504487 Ry estimated scf accuracy < 4264315.98662419 Ry iteration # 67 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 11.3 negative rho (up, down): 3.220E+02 0.000E+00 total cpu time spent up to now is 16328.6 secs total energy = -486293.06550123 Ry Harris-Foulkes estimate = -811812.99020897 Ry estimated scf accuracy < 2257522.42750024 Ry iteration # 68 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 9.8 negative rho (up, down): 2.320E+02 0.000E+00 total cpu time spent up to now is 16582.1 secs total energy = -286791.29933096 Ry Harris-Foulkes estimate = -486382.99573459 Ry estimated scf accuracy < 1931183.35773826 Ry iteration # 69 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 8.1 negative rho (up, down): 1.352E+02 0.000E+00 total cpu time spent up to now is 16795.3 secs total energy = -88379.08872242 Ry Harris-Foulkes estimate = -286816.26199534 Ry estimated scf accuracy < 1731150.27454592 Ry iteration # 70 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 5.9 negative rho (up, down): 1.037E+02 0.000E+00 total cpu time spent up to now is 17009.1 secs total energy = -16813.81193633 Ry Harris-Foulkes estimate = -88419.54733519 Ry estimated scf accuracy < 1531965.93251964 Ry iteration # 71 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 4.4 negative rho (up, down): 1.123E+02 0.000E+00 total cpu time spent up to now is 17183.4 secs total energy = -38121.70208912 Ry Harris-Foulkes estimate = -16882.16227370 Ry estimated scf accuracy < 1454175.00080650 Ry iteration # 72 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 4.0 negative rho (up, down): 3.902E+02 0.000E+00 total cpu time spent up to now is 17358.5 secs total energy = 576803.03007992 Ry Harris-Foulkes estimate = -38143.95783165 Ry estimated scf accuracy < 1478154.75527854 Ry iteration # 73 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 13.0 negative rho (up, down): 8.984E+01 0.000E+00 total cpu time spent up to now is 17730.0 secs total energy = -128163.40944148 Ry Harris-Foulkes estimate = -726523.72598759 Ry estimated scf accuracy < 2171437.34581799 Ry iteration # 74 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 8.0 negative rho (up, down): 1.395E+02 0.000E+00 total cpu time spent up to now is 18039.9 secs total energy = -136188.56025121 Ry Harris-Foulkes estimate = -128337.29238932 Ry estimated scf accuracy < 1572214.35997077 Ry iteration # 75 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 5.0 negative rho (up, down): 1.212E+02 0.000E+00 total cpu time spent up to now is 18238.3 secs total energy = -69592.73282961 Ry Harris-Foulkes estimate = -136223.10670074 Ry estimated scf accuracy < 1580261.92039260 Ry iteration # 76 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 4.0 negative rho (up, down): 1.061E+02 0.000E+00 total cpu time spent up to now is 18423.3 secs total energy = -28291.69387825 Ry Harris-Foulkes estimate = -69611.52307153 Ry estimated scf accuracy < 1512344.49135078 Ry iteration # 77 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 4.0 negative rho (up, down): 1.058E+02 0.000E+00 total cpu time spent up to now is 18594.4 secs total energy = -24736.69931171 Ry Harris-Foulkes estimate = -28322.85319805 Ry estimated scf accuracy < 1467316.02318055 Ry iteration # 78 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 2.0 negative rho (up, down): 1.115E+02 0.000E+00 total cpu time spent up to now is 18698.9 secs total energy = -37013.83055898 Ry Harris-Foulkes estimate = -24736.94213093 Ry estimated scf accuracy < 1463167.60687794 Ry iteration # 79 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 4.1 negative rho (up, down): 1.050E+02 0.000E+00 total cpu time spent up to now is 18836.9 secs total energy = -20726.94534694 Ry Harris-Foulkes estimate = -37024.75746425 Ry estimated scf accuracy < 1476943.42303375 Ry iteration # 80 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 3.0 negative rho (up, down): 1.060E+02 0.000E+00 total cpu time spent up to now is 18966.7 secs total energy = -23000.40841019 Ry Harris-Foulkes estimate = -20730.98442067 Ry estimated scf accuracy < 1458646.86156803 Ry iteration # 81 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 2.0 negative rho (up, down): 1.489E+03 0.000E+00 total cpu time spent up to now is 19072.5 secs total energy = 1435433.81700437 Ry Harris-Foulkes estimate = -23001.02385105 Ry estimated scf accuracy < 1461282.42441838 Ry iteration # 82 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 12.0 negative rho (up, down): 6.682E+02 0.000E+00 total cpu time spent up to now is 19517.5 secs total energy =-1448861.79604670 Ry Harris-Foulkes estimate =-4218029.98622406 Ry estimated scf accuracy < 5666982.71258223 Ry iteration # 83 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 12.0 negative rho (up, down): 3.448E+02 0.000E+00 total cpu time spent up to now is 19841.2 secs total energy = -563649.94594050 Ry Harris-Foulkes estimate =-1449101.84700304 Ry estimated scf accuracy < 2896465.97710308 Ry iteration # 84 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 8.7 negative rho (up, down): 2.760E+02 0.000E+00 total cpu time spent up to now is 20128.0 secs total energy = -385738.34468486 Ry Harris-Foulkes estimate = -563937.52713461 Ry estimated scf accuracy < 2009027.79810215 Ry iteration # 85 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 4.3 negative rho (up, down): 1.488E+02 0.000E+00 total cpu time spent up to now is 20315.4 secs total energy = -118929.47443884 Ry Harris-Foulkes estimate = -385761.77588600 Ry estimated scf accuracy < 1830260.62233638 Ry iteration # 86 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 5.0 negative rho (up, down): 1.197E+02 0.000E+00 total cpu time spent up to now is 20517.3 secs total energy = -55529.91141764 Ry Harris-Foulkes estimate = -118973.52639481 Ry estimated scf accuracy < 1562907.00889008 Ry iteration # 87 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 5.6 negative rho (up, down): 1.325E+02 0.000E+00 total cpu time spent up to now is 20691.2 secs total energy = -81919.23005098 Ry Harris-Foulkes estimate = -55558.05712909 Ry estimated scf accuracy < 1496823.49971112 Ry iteration # 88 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 4.0 negative rho (up, down): 1.165E+02 0.000E+00 total cpu time spent up to now is 20868.9 secs total energy = -46908.80155590 Ry Harris-Foulkes estimate = -81942.63680708 Ry estimated scf accuracy < 1525326.64321337 Ry iteration # 89 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 4.1 negative rho (up, down): 1.167E+02 0.000E+00 total cpu time spent up to now is 21033.1 secs total energy = -46701.49335370 Ry Harris-Foulkes estimate = -46930.31841427 Ry estimated scf accuracy < 1487559.76303135 Ry iteration # 90 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 4.0 negative rho (up, down): 1.487E+03 0.000E+00 total cpu time spent up to now is 21149.5 secs total energy = 1437694.12294059 Ry Harris-Foulkes estimate = -46704.97237062 Ry estimated scf accuracy < 1487346.54685665 Ry iteration # 91 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 12.0 negative rho (up, down): 5.208E+02 0.000E+00 total cpu time spent up to now is 21593.1 secs total energy =-1078389.00035024 Ry Harris-Foulkes estimate =-4339557.26970589 Ry estimated scf accuracy < 5787119.87292136 Ry iteration # 92 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 10.1 negative rho (up, down): 2.933E+02 0.000E+00 total cpu time spent up to now is 21875.2 secs total energy = -453752.66929950 Ry Harris-Foulkes estimate =-1078602.48548024 Ry estimated scf accuracy < 2524255.53871846 Ry iteration # 93 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 5.8 negative rho (up, down): 2.624E+02 0.000E+00 total cpu time spent up to now is 22092.9 secs total energy = -357397.72495882 Ry Harris-Foulkes estimate = -453841.45758864 Ry estimated scf accuracy < 1898391.62037050 Ry iteration # 94 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 3.3 negative rho (up, down): 1.877E+02 0.000E+00 total cpu time spent up to now is 22234.5 secs total energy = -196108.24806757 Ry Harris-Foulkes estimate = -357401.60285741 Ry estimated scf accuracy < 1801757.07689695 Ry iteration # 95 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 5.0 negative rho (up, down): 1.022E+02 0.000E+00 total cpu time spent up to now is 22411.7 secs total energy = 1904.92522503 Ry Harris-Foulkes estimate = -196120.41212631 Ry estimated scf accuracy < 1640297.07230041 Ry iteration # 96 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 6.0 negative rho (up, down): 5.154E+01 0.000E+00 total cpu time spent up to now is 22615.0 secs total energy = -49376.14787755 Ry Harris-Foulkes estimate = -2790.95703973 Ry estimated scf accuracy < 1416520.21364809 Ry iteration # 97 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 6.0 negative rho (up, down): 1.137E+02 0.000E+00 total cpu time spent up to now is 22823.1 secs total energy = -85105.52474041 Ry Harris-Foulkes estimate = -50592.61025931 Ry estimated scf accuracy < 1491495.33276853 Ry iteration # 98 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 5.0 negative rho (up, down): 1.052E+02 0.000E+00 total cpu time spent up to now is 23030.0 secs total energy = 38578.00829237 Ry Harris-Foulkes estimate = -85180.85812154 Ry estimated scf accuracy < 1528777.88433474 Ry iteration # 99 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 10.1 negative rho (up, down): 4.690E+01 0.000E+00 total cpu time spent up to now is 23283.7 secs total energy = 45695.79705214 Ry Harris-Foulkes estimate = -39937.13272402 Ry estimated scf accuracy < 1479516.80913270 Ry iteration #100 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-03, avg # of iterations = 10.2 negative rho (up, down): 5.880E+01 0.000E+00 total cpu time spent up to now is 23524.4 secs total energy = 30844.74242803 Ry Harris-Foulkes estimate = -47446.47488508 Ry estimated scf accuracy < 1487482.73761880 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file RbTcO4.save init_run : 93.71s CPU 50.27s WALL ( 1 calls) electrons : 33392.52s CPU 23470.54s WALL ( 1 calls) Called by init_run: wfcinit : 91.97s CPU 49.22s WALL ( 1 calls) potinit : 0.36s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 29317.90s CPU 21364.20s WALL ( 100 calls) sum_band : 4026.42s CPU 2078.51s WALL ( 100 calls) v_of_rho : 4.22s CPU 2.22s WALL ( 101 calls) v_h : 0.29s CPU 0.15s WALL ( 101 calls) v_xc : 3.92s CPU 2.07s WALL ( 101 calls) newd : 38.16s CPU 22.53s WALL ( 101 calls) mix_rho : 3.13s CPU 1.57s WALL ( 100 calls) Called by c_bands: init_us_2 : 29.02s CPU 15.20s WALL ( 31758 calls) cegterg : 29013.17s CPU 21205.13s WALL ( 15959 calls) Called by sum_band: sum_band:bec : 303.84s CPU 154.24s WALL ( 15800 calls) addusdens : 21.09s CPU 13.98s WALL ( 100 calls) Called by *egterg: h_psi : 22024.61s CPU 14694.24s WALL ( 124322 calls) s_psi : 698.76s CPU 571.25s WALL ( 124322 calls) g_psi : 18.06s CPU 15.69s WALL ( 108205 calls) cdiaghg : 4131.81s CPU 3974.66s WALL ( 124164 calls) cegterg:over : 810.71s CPU 808.73s WALL ( 108205 calls) cegterg:upda : 623.94s CPU 554.33s WALL ( 108205 calls) cegterg:last : 348.05s CPU 347.46s WALL ( 30040 calls) cdiaghg:chol : 185.34s CPU 184.34s WALL ( 124164 calls) cdiaghg:inve : 134.09s CPU 133.82s WALL ( 124164 calls) cdiaghg:para : 280.67s CPU 279.05s WALL ( 248328 calls) Called by h_psi: h_psi:vloc : 20577.20s CPU 13526.63s WALL ( 124322 calls) h_psi:vnl : 1421.56s CPU 1148.56s WALL ( 124322 calls) add_vuspsi : 731.46s CPU 583.67s WALL ( 124322 calls) General routines calbec : 953.62s CPU 699.47s WALL ( 140122 calls) fft : 11.57s CPU 6.06s WALL ( 3123 calls) ffts : 1.42s CPU 0.71s WALL ( 804 calls) fftw : 22610.07s CPU 14307.67s WALL (40615880 calls) interpolate : 3.88s CPU 2.03s WALL ( 804 calls) davcio : 0.06s CPU 0.91s WALL ( 176 calls) Parallel routines fft_scatter : 10087.64s CPU 7645.67s WALL (40619807 calls) PWSCF : 9h18m CPU 6h32m WALL This run was terminated on: 22:37:31 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=