Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:44:50 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 40 11 1776 1776 265 Max 41 41 12 1781 1781 269 Sum 2905 2905 817 128023 128023 19175 bravais-lattice index = 14 lattice parameter (alat) = 9.2729 a.u. unit-cell volume = 906.8034 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 4 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 9.272885 celldm(2)= 1.141634 celldm(3)= 1.190198 celldm(4)= -0.326888 celldm(5)= -0.025828 celldm(6)= -0.429723 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.490587 1.030851 0.000000 ) a(3) = ( -0.030740 -0.445503 1.103247 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.475905 0.220039 ) b(2) = ( 0.000000 0.970072 0.391725 ) b(3) = ( 0.000000 0.000000 0.906416 ) 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 W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 4 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) W 14.00 183.84000 W( 1.00) Li 3.00 6.94100 Li( 1.00) Ni 10.00 58.69340 Ni( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 92 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1812831), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3625663), wk = 0.0111111 k( 4) = ( 0.0000000 0.1616787 0.0652876), wk = 0.0111111 k( 5) = ( 0.0000000 0.1616787 0.2465707), wk = 0.0111111 k( 6) = ( 0.0000000 0.1616787 0.4278538), wk = 0.0111111 k( 7) = ( 0.0000000 0.1616787 -0.2972787), wk = 0.0111111 k( 8) = ( 0.0000000 0.1616787 -0.1159956), wk = 0.0111111 k( 9) = ( 0.0000000 0.3233575 0.1305751), wk = 0.0111111 k( 10) = ( 0.0000000 0.3233575 0.3118583), wk = 0.0111111 k( 11) = ( 0.0000000 0.3233575 0.4931414), wk = 0.0111111 k( 12) = ( 0.0000000 0.3233575 -0.2319911), wk = 0.0111111 k( 13) = ( 0.0000000 0.3233575 -0.0507080), wk = 0.0111111 k( 14) = ( 0.0000000 -0.4850362 -0.1958627), wk = 0.0055556 k( 15) = ( 0.0000000 -0.4850362 -0.0145796), wk = 0.0111111 k( 16) = ( 0.0000000 -0.4850362 0.1667036), wk = 0.0111111 k( 17) = ( 0.1666667 0.0793175 0.0366732), wk = 0.0111111 k( 18) = ( 0.1666667 0.0793175 0.2179563), wk = 0.0111111 k( 19) = ( 0.1666667 0.0793175 0.3992394), wk = 0.0111111 k( 20) = ( 0.1666667 0.0793175 -0.3258931), wk = 0.0111111 k( 21) = ( 0.1666667 0.0793175 -0.1446100), wk = 0.0111111 k( 22) = ( 0.1666667 0.2409962 0.1019607), wk = 0.0111111 k( 23) = ( 0.1666667 0.2409962 0.2832439), wk = 0.0111111 k( 24) = ( 0.1666667 0.2409962 0.4645270), wk = 0.0111111 k( 25) = ( 0.1666667 0.2409962 -0.2606055), wk = 0.0111111 k( 26) = ( 0.1666667 0.2409962 -0.0793224), wk = 0.0111111 k( 27) = ( 0.1666667 0.4026749 0.1672483), wk = 0.0111111 k( 28) = ( 0.1666667 0.4026749 0.3485314), wk = 0.0111111 k( 29) = ( 0.1666667 0.4026749 0.5298146), wk = 0.0111111 k( 30) = ( 0.1666667 0.4026749 -0.1953180), wk = 0.0111111 k( 31) = ( 0.1666667 0.4026749 -0.0140348), wk = 0.0111111 k( 32) = ( 0.1666667 -0.4057187 -0.1591895), wk = 0.0111111 k( 33) = ( 0.1666667 -0.4057187 0.0220936), wk = 0.0111111 k( 34) = ( 0.1666667 -0.4057187 0.2033767), wk = 0.0111111 k( 35) = ( 0.1666667 -0.4057187 -0.5217558), wk = 0.0111111 k( 36) = ( 0.1666667 -0.4057187 -0.3404727), wk = 0.0111111 k( 37) = ( 0.1666667 -0.2440400 -0.0939020), wk = 0.0111111 k( 38) = ( 0.1666667 -0.2440400 0.0873812), wk = 0.0111111 k( 39) = ( 0.1666667 -0.2440400 0.2686643), wk = 0.0111111 k( 40) = ( 0.1666667 -0.2440400 -0.4564682), wk = 0.0111111 k( 41) = ( 0.1666667 -0.2440400 -0.2751851), wk = 0.0111111 k( 42) = ( 0.1666667 -0.0823613 -0.0286144), wk = 0.0111111 k( 43) = ( 0.1666667 -0.0823613 0.1526687), wk = 0.0111111 k( 44) = ( 0.1666667 -0.0823613 0.3339519), wk = 0.0111111 k( 45) = ( 0.1666667 -0.0823613 -0.3911807), wk = 0.0111111 k( 46) = ( 0.1666667 -0.0823613 -0.2098975), wk = 0.0111111 k( 47) = ( 0.3333333 0.1586349 0.0733463), wk = 0.0111111 k( 48) = ( 0.3333333 0.1586349 0.2546294), wk = 0.0111111 k( 49) = ( 0.3333333 0.1586349 0.4359126), wk = 0.0111111 k( 50) = ( 0.3333333 0.1586349 -0.2892200), wk = 0.0111111 k( 51) = ( 0.3333333 0.1586349 -0.1079368), wk = 0.0111111 k( 52) = ( 0.3333333 0.3203137 0.1386339), wk = 0.0111111 k( 53) = ( 0.3333333 0.3203137 0.3199170), wk = 0.0111111 k( 54) = ( 0.3333333 0.3203137 0.5012001), wk = 0.0111111 k( 55) = ( 0.3333333 0.3203137 -0.2239324), wk = 0.0111111 k( 56) = ( 0.3333333 0.3203137 -0.0426493), wk = 0.0111111 k( 57) = ( 0.3333333 0.4819924 0.2039214), wk = 0.0111111 k( 58) = ( 0.3333333 0.4819924 0.3852046), wk = 0.0111111 k( 59) = ( 0.3333333 0.4819924 0.5664877), wk = 0.0111111 k( 60) = ( 0.3333333 0.4819924 -0.1586448), wk = 0.0111111 k( 61) = ( 0.3333333 0.4819924 0.0226383), wk = 0.0111111 k( 62) = ( 0.3333333 -0.3264013 -0.1225164), wk = 0.0111111 k( 63) = ( 0.3333333 -0.3264013 0.0587668), wk = 0.0111111 k( 64) = ( 0.3333333 -0.3264013 0.2400499), wk = 0.0111111 k( 65) = ( 0.3333333 -0.3264013 -0.4850827), wk = 0.0111111 k( 66) = ( 0.3333333 -0.3264013 -0.3037995), wk = 0.0111111 k( 67) = ( 0.3333333 -0.1647225 -0.0572288), wk = 0.0111111 k( 68) = ( 0.3333333 -0.1647225 0.1240543), wk = 0.0111111 k( 69) = ( 0.3333333 -0.1647225 0.3053375), wk = 0.0111111 k( 70) = ( 0.3333333 -0.1647225 -0.4197951), wk = 0.0111111 k( 71) = ( 0.3333333 -0.1647225 -0.2385120), wk = 0.0111111 k( 72) = ( 0.3333333 -0.0030438 0.0080587), wk = 0.0111111 k( 73) = ( 0.3333333 -0.0030438 0.1893419), wk = 0.0111111 k( 74) = ( 0.3333333 -0.0030438 0.3706250), wk = 0.0111111 k( 75) = ( 0.3333333 -0.0030438 -0.3545075), wk = 0.0111111 k( 76) = ( 0.3333333 -0.0030438 -0.1732244), wk = 0.0111111 k( 77) = ( -0.5000000 -0.2379524 -0.1100195), wk = 0.0055556 k( 78) = ( -0.5000000 -0.2379524 0.0712637), wk = 0.0111111 k( 79) = ( -0.5000000 -0.2379524 0.2525468), wk = 0.0111111 k( 80) = ( -0.5000000 -0.0762737 -0.0447319), wk = 0.0111111 k( 81) = ( -0.5000000 -0.0762737 0.1365512), wk = 0.0111111 k( 82) = ( -0.5000000 -0.0762737 0.3178344), wk = 0.0111111 k( 83) = ( -0.5000000 -0.0762737 -0.4072982), wk = 0.0111111 k( 84) = ( -0.5000000 -0.0762737 -0.2260150), wk = 0.0111111 k( 85) = ( -0.5000000 0.0854051 0.0205557), wk = 0.0111111 k( 86) = ( -0.5000000 0.0854051 0.2018388), wk = 0.0111111 k( 87) = ( -0.5000000 0.0854051 0.3831219), wk = 0.0111111 k( 88) = ( -0.5000000 0.0854051 -0.3420106), wk = 0.0111111 k( 89) = ( -0.5000000 0.0854051 -0.1607275), wk = 0.0111111 k( 90) = ( -0.5000000 -0.7229886 -0.3058822), wk = 0.0055556 k( 91) = ( -0.5000000 -0.7229886 -0.1245990), wk = 0.0111111 k( 92) = ( -0.5000000 -0.7229886 0.0566841), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0111111 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0111111 k( 7) = ( 0.0000000 0.1666667 -0.4000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.1666667 -0.2000000), wk = 0.0111111 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0111111 k( 10) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0111111 k( 11) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0111111 k( 12) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0111111 k( 13) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0111111 k( 14) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0055556 k( 15) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0111111 k( 16) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0111111 k( 17) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0111111 k( 18) = ( 0.1666667 -0.0000000 0.2000000), wk = 0.0111111 k( 19) = ( 0.1666667 -0.0000000 0.4000000), wk = 0.0111111 k( 20) = ( 0.1666667 -0.0000000 -0.4000000), wk = 0.0111111 k( 21) = ( 0.1666667 -0.0000000 -0.2000000), wk = 0.0111111 k( 22) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0111111 k( 24) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0111111 k( 25) = ( 0.1666667 0.1666667 -0.4000000), wk = 0.0111111 k( 26) = ( 0.1666667 0.1666667 -0.2000000), wk = 0.0111111 k( 27) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0111111 k( 28) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0111111 k( 29) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0111111 k( 30) = ( 0.1666667 0.3333333 -0.4000000), wk = 0.0111111 k( 31) = ( 0.1666667 0.3333333 -0.2000000), wk = 0.0111111 k( 32) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0111111 k( 33) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0111111 k( 34) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0111111 k( 35) = ( 0.1666667 -0.5000000 -0.4000000), wk = 0.0111111 k( 36) = ( 0.1666667 -0.5000000 -0.2000000), wk = 0.0111111 k( 37) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0111111 k( 38) = ( 0.1666667 -0.3333333 0.2000000), wk = 0.0111111 k( 39) = ( 0.1666667 -0.3333333 0.4000000), wk = 0.0111111 k( 40) = ( 0.1666667 -0.3333333 -0.4000000), wk = 0.0111111 k( 41) = ( 0.1666667 -0.3333333 -0.2000000), wk = 0.0111111 k( 42) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0111111 k( 43) = ( 0.1666667 -0.1666667 0.2000000), wk = 0.0111111 k( 44) = ( 0.1666667 -0.1666667 0.4000000), wk = 0.0111111 k( 45) = ( 0.1666667 -0.1666667 -0.4000000), wk = 0.0111111 k( 46) = ( 0.1666667 -0.1666667 -0.2000000), wk = 0.0111111 k( 47) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0111111 k( 48) = ( 0.3333333 -0.0000000 0.2000000), wk = 0.0111111 k( 49) = ( 0.3333333 -0.0000000 0.4000000), wk = 0.0111111 k( 50) = ( 0.3333333 -0.0000000 -0.4000000), wk = 0.0111111 k( 51) = ( 0.3333333 -0.0000000 -0.2000000), wk = 0.0111111 k( 52) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0111111 k( 53) = ( 0.3333333 0.1666667 0.2000000), wk = 0.0111111 k( 54) = ( 0.3333333 0.1666667 0.4000000), wk = 0.0111111 k( 55) = ( 0.3333333 0.1666667 -0.4000000), wk = 0.0111111 k( 56) = ( 0.3333333 0.1666667 -0.2000000), wk = 0.0111111 k( 57) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0111111 k( 58) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0111111 k( 59) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0111111 k( 60) = ( 0.3333333 0.3333333 -0.4000000), wk = 0.0111111 k( 61) = ( 0.3333333 0.3333333 -0.2000000), wk = 0.0111111 k( 62) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0111111 k( 63) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0111111 k( 64) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0111111 k( 65) = ( 0.3333333 -0.5000000 -0.4000000), wk = 0.0111111 k( 66) = ( 0.3333333 -0.5000000 -0.2000000), wk = 0.0111111 k( 67) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0111111 k( 68) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0111111 k( 69) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0111111 k( 70) = ( 0.3333333 -0.3333333 -0.4000000), wk = 0.0111111 k( 71) = ( 0.3333333 -0.3333333 -0.2000000), wk = 0.0111111 k( 72) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0111111 k( 73) = ( 0.3333333 -0.1666667 0.2000000), wk = 0.0111111 k( 74) = ( 0.3333333 -0.1666667 0.4000000), wk = 0.0111111 k( 75) = ( 0.3333333 -0.1666667 -0.4000000), wk = 0.0111111 k( 76) = ( 0.3333333 -0.1666667 -0.2000000), wk = 0.0111111 k( 77) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0055556 k( 78) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0111111 k( 79) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0111111 k( 80) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0111111 k( 81) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0111111 k( 82) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0111111 k( 83) = ( -0.5000000 0.1666667 -0.4000000), wk = 0.0111111 k( 84) = ( -0.5000000 0.1666667 -0.2000000), wk = 0.0111111 k( 85) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0111111 k( 86) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0111111 k( 87) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0111111 k( 88) = ( -0.5000000 0.3333333 -0.4000000), wk = 0.0111111 k( 89) = ( -0.5000000 0.3333333 -0.2000000), wk = 0.0111111 k( 90) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0055556 k( 91) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 92) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 128023 G-vectors FFT dimensions: ( 60, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 470, 110) NL pseudopotentials 0.87 Mb ( 235, 242) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.01 Mb ( 1778) G-vector shells 0.01 Mb ( 1710) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.16 Mb ( 470, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 0.81 Mb ( 242, 2, 110) Arrays for rho mixing 0.53 Mb ( 4320, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 91.98938, renormalised to 92.00000 Starting wfc are 154 randomized atomic wfcs total cpu time spent up to now is 34.9 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 negative rho (up, down): 6.750E-01 0.000E+00 total cpu time spent up to now is 85.4 secs total energy = -704.11943773 Ry Harris-Foulkes estimate = -707.84963561 Ry estimated scf accuracy < 6.01042709 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-03, avg # of iterations = 5.2 negative rho (up, down): 1.693E-02 0.000E+00 total cpu time spent up to now is 184.4 secs total energy = -586.49318480 Ry Harris-Foulkes estimate = -1301.41590577 Ry estimated scf accuracy < 1131279.67817735 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-03, avg # of iterations = 12.1 negative rho (up, down): 7.790E-01 0.000E+00 total cpu time spent up to now is 286.5 secs total energy = -719.22493631 Ry Harris-Foulkes estimate = -711.92518477 Ry estimated scf accuracy < 194.93602262 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-03, avg # of iterations = 6.0 negative rho (up, down): 6.201E-01 0.000E+00 total cpu time spent up to now is 375.0 secs total energy = -598.24092759 Ry Harris-Foulkes estimate = -1461.28228982 Ry estimated scf accuracy < 1117351.06316570 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-03, avg # of iterations = 4.2 negative rho (up, down): 1.078E-02 0.000E+00 total cpu time spent up to now is 463.7 secs total energy = -581.96532219 Ry Harris-Foulkes estimate = -1201.38880421 Ry estimated scf accuracy < 987842.25199237 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-03, avg # of iterations = 7.8 negative rho (up, down): 1.921E-01 0.000E+00 total cpu time spent up to now is 541.4 secs total energy = -707.65279090 Ry Harris-Foulkes estimate = -707.98002873 Ry estimated scf accuracy < 21.24893601 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-03, avg # of iterations = 4.0 negative rho (up, down): 4.455E-03 0.000E+00 total cpu time spent up to now is 618.2 secs total energy = -662.54626616 Ry Harris-Foulkes estimate = -757.99380719 Ry estimated scf accuracy < 434033.17601687 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-03, avg # of iterations = 7.0 negative rho (up, down): 1.839E-04 0.000E+00 total cpu time spent up to now is 688.1 secs total energy = -706.85850426 Ry Harris-Foulkes estimate = -706.89411434 Ry estimated scf accuracy < 17.30034753 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-03, avg # of iterations = 1.0 negative rho (up, down): 2.966E-03 0.000E+00 total cpu time spent up to now is 735.9 secs total energy = -706.78348008 Ry Harris-Foulkes estimate = -706.91205638 Ry estimated scf accuracy < 5.89103952 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-03, avg # of iterations = 1.0 negative rho (up, down): 2.950E-02 0.000E+00 total cpu time spent up to now is 782.1 secs total energy = -706.88229919 Ry Harris-Foulkes estimate = -706.86142958 Ry estimated scf accuracy < 4.47528139 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 2.2 negative rho (up, down): 2.089E-01 0.000E+00 total cpu time spent up to now is 833.2 secs total energy = -706.93220694 Ry Harris-Foulkes estimate = -707.08125953 Ry estimated scf accuracy < 50.02483030 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 4.0 negative rho (up, down): 2.031E-02 0.000E+00 total cpu time spent up to now is 920.5 secs total energy = -633.75684474 Ry Harris-Foulkes estimate = -759.21340319 Ry estimated scf accuracy < 761840.44245277 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 7.3 negative rho (up, down): 4.442E-01 0.000E+00 total cpu time spent up to now is 995.2 secs total energy = -707.65402753 Ry Harris-Foulkes estimate = -707.11347683 Ry estimated scf accuracy < 77.33233332 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.0 negative rho (up, down): 1.515E-01 0.000E+00 total cpu time spent up to now is 1083.6 secs total energy = -608.74439021 Ry Harris-Foulkes estimate = -965.57858336 Ry estimated scf accuracy < 1073506.77517493 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 4.0 negative rho (up, down): 5.082E-02 0.000E+00 total cpu time spent up to now is 1165.1 secs total energy = -655.41824774 Ry Harris-Foulkes estimate = -737.35780625 Ry estimated scf accuracy < 585556.87101800 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.1 negative rho (up, down): 2.040E-02 0.000E+00 total cpu time spent up to now is 1244.1 secs total energy = -693.92684063 Ry Harris-Foulkes estimate = -711.56976825 Ry estimated scf accuracy < 182408.02785462 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 6.6 negative rho (up, down): 1.279E-02 0.000E+00 total cpu time spent up to now is 1311.2 secs total energy = -706.87725656 Ry Harris-Foulkes estimate = -706.90252262 Ry estimated scf accuracy < 27.38260651 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 1.0 negative rho (up, down): 6.721E-03 0.000E+00 total cpu time spent up to now is 1357.6 secs total energy = -706.85355409 Ry Harris-Foulkes estimate = -706.91446018 Ry estimated scf accuracy < 20.43345440 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 1.0 negative rho (up, down): 5.026E-01 0.000E+00 total cpu time spent up to now is 1403.5 secs total energy = -707.44133217 Ry Harris-Foulkes estimate = -706.90053406 Ry estimated scf accuracy < 12.10489593 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.0 negative rho (up, down): 3.763E-01 0.000E+00 total cpu time spent up to now is 1496.4 secs total energy = -685.34021165 Ry Harris-Foulkes estimate = -1030.08412565 Ry estimated scf accuracy < 585155.94824894 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.0 negative rho (up, down): 4.267E-01 0.000E+00 total cpu time spent up to now is 1590.9 secs total energy = -641.88554944 Ry Harris-Foulkes estimate = -889.87094169 Ry estimated scf accuracy < 952683.01418458 Ry iteration # 22 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 4.0 negative rho (up, down): 1.203E-02 0.000E+00 total cpu time spent up to now is 1671.3 secs total energy = -604.53138299 Ry Harris-Foulkes estimate = -937.71147673 Ry estimated scf accuracy < 1015608.13730775 Ry iteration # 23 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 8.9 negative rho (up, down): 3.472E-01 0.000E+00 total cpu time spent up to now is 1754.8 secs total energy = -706.82853869 Ry Harris-Foulkes estimate = -707.19926291 Ry estimated scf accuracy < 15.14658927 Ry iteration # 24 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.0 negative rho (up, down): 2.514E-01 0.000E+00 total cpu time spent up to now is 1841.5 secs total energy = -623.89139806 Ry Harris-Foulkes estimate = -860.76108059 Ry estimated scf accuracy < 966126.56916810 Ry iteration # 25 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 4.0 negative rho (up, down): 3.671E-01 0.000E+00 total cpu time spent up to now is 1916.9 secs total energy = -649.77200944 Ry Harris-Foulkes estimate = -790.09728360 Ry estimated scf accuracy < 752449.76985177 Ry iteration # 26 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.5 negative rho (up, down): 2.158E-01 0.000E+00 total cpu time spent up to now is 2007.8 secs total energy = -633.31199193 Ry Harris-Foulkes estimate = -887.68639163 Ry estimated scf accuracy < 896502.59626359 Ry iteration # 27 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.0 negative rho (up, down): 8.527E-03 0.000E+00 total cpu time spent up to now is 2083.4 secs total energy = -669.06131934 Ry Harris-Foulkes estimate = -779.63541010 Ry estimated scf accuracy < 476258.69679532 Ry iteration # 28 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 4.2 negative rho (up, down): 1.007E-02 0.000E+00 total cpu time spent up to now is 2147.3 secs total energy = -703.93654142 Ry Harris-Foulkes estimate = -707.45314571 Ry estimated scf accuracy < 52.21361953 Ry iteration # 29 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 3.9 negative rho (up, down): 1.067E+00 0.000E+00 total cpu time spent up to now is 2213.7 secs total energy = -706.42773591 Ry Harris-Foulkes estimate = -708.92184466 Ry estimated scf accuracy < 25.86803170 Ry iteration # 30 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.8 negative rho (up, down): 8.919E-01 0.000E+00 total cpu time spent up to now is 2322.1 secs total energy = -620.78291703 Ry Harris-Foulkes estimate = -1439.26577952 Ry estimated scf accuracy < 932771.77507840 Ry iteration # 31 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.1 negative rho (up, down): 1.326E+00 0.000E+00 total cpu time spent up to now is 2406.5 secs total energy = -562.77322576 Ry Harris-Foulkes estimate = -1751.15719235 Ry estimated scf accuracy < 1192408.38659628 Ry iteration # 32 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.0 negative rho (up, down): 5.972E-03 0.000E+00 total cpu time spent up to now is 2489.9 secs total energy = -562.95175877 Ry Harris-Foulkes estimate = -1685.81321130 Ry estimated scf accuracy < 1182291.30173637 Ry iteration # 33 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 4.1 negative rho (up, down): 7.484E-01 0.000E+00 total cpu time spent up to now is 2583.4 secs total energy = -703.41951575 Ry Harris-Foulkes estimate = -716.38797205 Ry estimated scf accuracy < 50.50725980 Ry iteration # 34 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.0 negative rho (up, down): 1.239E+00 0.000E+00 total cpu time spent up to now is 2687.2 secs total energy = -573.60475886 Ry Harris-Foulkes estimate = -1502.02651861 Ry estimated scf accuracy < 1177801.03864407 Ry iteration # 35 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.0 negative rho (up, down): 3.850E-01 0.000E+00 total cpu time spent up to now is 2772.5 secs total energy = -584.37799470 Ry Harris-Foulkes estimate = -1737.89409559 Ry estimated scf accuracy < 1187630.42189901 Ry iteration # 36 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 4.0 negative rho (up, down): 1.224E+00 0.000E+00 total cpu time spent up to now is 2850.6 secs total energy = -694.66979754 Ry Harris-Foulkes estimate = -899.21005553 Ry estimated scf accuracy < 1036225.24596054 Ry iteration # 37 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.0 negative rho (up, down): 1.683E-02 0.000E+00 total cpu time spent up to now is 2935.0 secs total energy = -606.88713706 Ry Harris-Foulkes estimate = -1422.26697735 Ry estimated scf accuracy < 929371.18151275 Ry iteration # 38 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.7 negative rho (up, down): 1.997E-02 0.000E+00 total cpu time spent up to now is 3034.3 secs total energy = -695.01234446 Ry Harris-Foulkes estimate = -724.86357046 Ry estimated scf accuracy < 179.17005168 Ry iteration # 39 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.0 negative rho (up, down): 1.458E+00 0.000E+00 total cpu time spent up to now is 3133.8 secs total energy = -696.42766978 Ry Harris-Foulkes estimate = -722.06904263 Ry estimated scf accuracy < 121.86764564 Ry iteration # 40 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 6.3 negative rho (up, down): 2.075E+00 0.000E+00 total cpu time spent up to now is 3239.3 secs total energy = -603.13576277 Ry Harris-Foulkes estimate = -1577.63736328 Ry estimated scf accuracy < 1169951.02391063 Ry iteration # 41 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 4.0 negative rho (up, down): 1.919E+00 0.000E+00 total cpu time spent up to now is 3317.5 secs total energy = -591.99694302 Ry Harris-Foulkes estimate = -837.45820234 Ry estimated scf accuracy < 946734.18667096 Ry iteration # 42 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.0 negative rho (up, down): 2.244E-02 0.000E+00 total cpu time spent up to now is 3402.5 secs total energy = -565.17219577 Ry Harris-Foulkes estimate = -1137.87097512 Ry estimated scf accuracy < 1133522.32701902 Ry iteration # 43 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.0 negative rho (up, down): 2.046E+00 0.000E+00 total cpu time spent up to now is 3504.8 secs total energy = -681.69451659 Ry Harris-Foulkes estimate = -749.15221147 Ry estimated scf accuracy < 253.67683147 Ry iteration # 44 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.0 negative rho (up, down): 2.514E+00 0.000E+00 total cpu time spent up to now is 3613.5 secs total energy = -578.72419892 Ry Harris-Foulkes estimate = -946.61205505 Ry estimated scf accuracy < 1044359.91348053 Ry iteration # 45 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 4.0 negative rho (up, down): 3.932E+00 0.000E+00 total cpu time spent up to now is 3691.0 secs total energy = -481.05619223 Ry Harris-Foulkes estimate = -837.08964538 Ry estimated scf accuracy < 970445.69070865 Ry iteration # 46 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 6.0 negative rho (up, down): 3.061E+00 0.000E+00 total cpu time spent up to now is 3787.0 secs total energy = -651.14613874 Ry Harris-Foulkes estimate = -2738.72180292 Ry estimated scf accuracy < 1218614.96495481 Ry iteration # 47 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.0 negative rho (up, down): 3.420E-02 0.000E+00 total cpu time spent up to now is 3871.8 secs total energy = -553.71302601 Ry Harris-Foulkes estimate = -1372.66594819 Ry estimated scf accuracy < 1130360.66943153 Ry iteration # 48 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.1 negative rho (up, down): 1.805E-01 0.000E+00 total cpu time spent up to now is 3973.1 secs total energy = -688.82120681 Ry Harris-Foulkes estimate = -745.00649768 Ry estimated scf accuracy < 57611.18940111 Ry iteration # 49 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 6.6 negative rho (up, down): 6.620E-01 0.000E+00 total cpu time spent up to now is 4092.1 secs total energy = -950.25167105 Ry Harris-Foulkes estimate = -798.88337684 Ry estimated scf accuracy < 446656.24444422 Ry iteration # 50 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.9 negative rho (up, down): 3.785E-01 0.000E+00 total cpu time spent up to now is 4207.9 secs total energy = -445.11064317 Ry Harris-Foulkes estimate = -1363.66052360 Ry estimated scf accuracy < 864701.04181322 Ry iteration # 51 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.9 negative rho (up, down): 4.070E+00 0.000E+00 total cpu time spent up to now is 4316.3 secs total energy = 543.39567945 Ry Harris-Foulkes estimate = -917.09001282 Ry estimated scf accuracy < 849081.18519328 Ry iteration # 52 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 9.3 negative rho (up, down): 1.041E+00 0.000E+00 total cpu time spent up to now is 4465.3 secs total energy = 99.16566473 Ry Harris-Foulkes estimate = -2771.07492909 Ry estimated scf accuracy < 1063727.11998862 Ry iteration # 53 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 7.5 negative rho (up, down): 9.379E-01 0.000E+00 total cpu time spent up to now is 4620.8 secs total energy = -1326.85515552 Ry Harris-Foulkes estimate = -1544.09170517 Ry estimated scf accuracy < 976306.05414851 Ry iteration # 54 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.0 negative rho (up, down): 4.541E-01 0.000E+00 total cpu time spent up to now is 4721.3 secs total energy = -1007.56670220 Ry Harris-Foulkes estimate = -1482.26810489 Ry estimated scf accuracy < 1053322.14009117 Ry iteration # 55 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 6.0 negative rho (up, down): 3.439E-01 0.000E+00 total cpu time spent up to now is 4788.6 secs total energy = -893.67065830 Ry Harris-Foulkes estimate = -1023.74564750 Ry estimated scf accuracy < 1043656.09360057 Ry iteration # 56 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 4.1 negative rho (up, down): 2.633E-01 0.000E+00 total cpu time spent up to now is 4849.7 secs total energy = -566.77877218 Ry Harris-Foulkes estimate = -906.12975648 Ry estimated scf accuracy < 938932.11404845 Ry iteration # 57 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.0 negative rho (up, down): 1.669E+00 0.000E+00 total cpu time spent up to now is 4949.7 secs total energy = -462.42889546 Ry Harris-Foulkes estimate = -786.99000591 Ry estimated scf accuracy < 450138.44655931 Ry iteration # 58 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.0 negative rho (up, down): 2.071E+01 0.000E+00 total cpu time spent up to now is 5056.9 secs total energy = -820.53101721 Ry Harris-Foulkes estimate = -944.94329403 Ry estimated scf accuracy < 903469.97102954 Ry iteration # 59 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 11.8 negative rho (up, down): 1.424E+00 0.000E+00 total cpu time spent up to now is 5229.7 secs total energy = -415.62331107 Ry Harris-Foulkes estimate = -24935.61352472 Ry estimated scf accuracy < 1247740.98657939 Ry iteration # 60 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 8.0 negative rho (up, down): 1.774E+00 0.000E+00 total cpu time spent up to now is 5374.7 secs total energy = -652.92845373 Ry Harris-Foulkes estimate = -935.95933114 Ry estimated scf accuracy < 660598.72787416 Ry iteration # 61 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 8.1 negative rho (up, down): 4.260E+01 0.000E+00 total cpu time spent up to now is 5506.7 secs total energy = 1945.68362658 Ry Harris-Foulkes estimate = -866.44627873 Ry estimated scf accuracy < 398249.25169582 Ry iteration # 62 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 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: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.86E-03, avg # of iterations = 13.1 negative rho (up, down): 1.179E+01 0.000E+00 total cpu time spent up to now is 5725.5 secs total energy = -2406.34216580 Ry Harris-Foulkes estimate = -17385.30411652 Ry estimated scf accuracy < 1106314.81968410 Ry iteration # 63 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 12.1 negative rho (up, down): 2.490E+00 0.000E+00 total cpu time spent up to now is 5897.5 secs total energy = -245.00258017 Ry Harris-Foulkes estimate = -9500.30664805 Ry estimated scf accuracy < 1127177.21246950 Ry iteration # 64 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 8.8 negative rho (up, down): 1.600E+01 0.000E+00 total cpu time spent up to now is 6037.7 secs total energy = 387.53325013 Ry Harris-Foulkes estimate = -863.31202119 Ry estimated scf accuracy < 671746.92193141 Ry iteration # 65 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 13.9 negative rho (up, down): 3.601E+00 0.000E+00 total cpu time spent up to now is 6244.9 secs total energy = -543.60593230 Ry Harris-Foulkes estimate = -7478.39626880 Ry estimated scf accuracy < 998943.89389817 Ry iteration # 66 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 8.7 negative rho (up, down): 5.615E+00 0.000E+00 total cpu time spent up to now is 6418.4 secs total energy = -1897.70956997 Ry Harris-Foulkes estimate = -2451.71138514 Ry estimated scf accuracy < 1141252.02650044 Ry iteration # 67 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 10.3 negative rho (up, down): 2.068E+00 0.000E+00 total cpu time spent up to now is 6574.7 secs total energy = -445.90042636 Ry Harris-Foulkes estimate = -5172.38218073 Ry estimated scf accuracy < 1125479.41279340 Ry iteration # 68 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 8.4 negative rho (up, down): 1.846E+00 0.000E+00 total cpu time spent up to now is 6702.4 secs total energy = -661.90137974 Ry Harris-Foulkes estimate = -908.53930847 Ry estimated scf accuracy < 769638.66271064 Ry iteration # 69 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 4.3 negative rho (up, down): 2.520E+00 0.000E+00 total cpu time spent up to now is 6795.3 secs total energy = -227.73785335 Ry Harris-Foulkes estimate = -849.52571653 Ry estimated scf accuracy < 709114.47692242 Ry iteration # 70 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 6.1 negative rho (up, down): 3.232E+01 0.000E+00 total cpu time spent up to now is 6910.1 secs total energy = 13295.87373312 Ry Harris-Foulkes estimate = -1166.92121397 Ry estimated scf accuracy < 835939.55320279 Ry iteration # 71 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 12.5 negative rho (up, down): 5.931E+00 0.000E+00 total cpu time spent up to now is 7128.7 secs total energy = -4862.31925931 Ry Harris-Foulkes estimate = -19914.33597885 Ry estimated scf accuracy < 1142535.49803178 Ry iteration # 72 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 9.1 negative rho (up, down): 2.210E+00 0.000E+00 total cpu time spent up to now is 7290.0 secs total energy = -812.76900058 Ry Harris-Foulkes estimate = -5148.10060055 Ry estimated scf accuracy < 1161884.15953823 Ry iteration # 73 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.0 negative rho (up, down): 9.791E+00 0.000E+00 total cpu time spent up to now is 7395.0 secs total energy = 215.53700419 Ry Harris-Foulkes estimate = -1047.06669082 Ry estimated scf accuracy < 588473.61155564 Ry iteration # 74 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 8.1 negative rho (up, down): 1.697E+00 0.000E+00 total cpu time spent up to now is 7557.2 secs total energy = -328.92409874 Ry Harris-Foulkes estimate = -5925.27987058 Ry estimated scf accuracy < 1022089.43165995 Ry iteration # 75 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 7.2 negative rho (up, down): 2.327E+00 0.000E+00 total cpu time spent up to now is 7694.0 secs total energy = -496.61106576 Ry Harris-Foulkes estimate = -791.05839456 Ry estimated scf accuracy < 453643.85035764 Ry iteration # 76 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 6.2 negative rho (up, down): 2.283E+00 0.000E+00 total cpu time spent up to now is 7803.6 secs total energy = -1078.11493468 Ry Harris-Foulkes estimate = -975.63790108 Ry estimated scf accuracy < 918514.23734135 Ry iteration # 77 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 4.0 negative rho (up, down): 1.486E+00 0.000E+00 total cpu time spent up to now is 7884.4 secs total energy = -38.47069404 Ry Harris-Foulkes estimate = -1129.00042317 Ry estimated scf accuracy < 978150.59906194 Ry iteration # 78 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 8.1 negative rho (up, down): 2.005E+00 0.000E+00 total cpu time spent up to now is 7988.3 secs total energy = -467.37810617 Ry Harris-Foulkes estimate = -1238.36278616 Ry estimated scf accuracy < 1155388.52562864 Ry iteration # 79 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.3 negative rho (up, down): 2.206E+01 0.000E+00 total cpu time spent up to now is 8087.0 secs total energy = -6056.25805809 Ry Harris-Foulkes estimate = -953.79238534 Ry estimated scf accuracy < 992346.11899919 Ry iteration # 80 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 9.6 negative rho (up, down): 2.291E+00 0.000E+00 total cpu time spent up to now is 8249.6 secs total energy = -798.50901047 Ry Harris-Foulkes estimate = -17511.59344854 Ry estimated scf accuracy < 1197614.15935721 Ry iteration # 81 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 8.1 negative rho (up, down): 1.968E+00 0.000E+00 total cpu time spent up to now is 8388.3 secs total energy = -562.44957052 Ry Harris-Foulkes estimate = -1146.92703113 Ry estimated scf accuracy < 1035893.10915490 Ry iteration # 82 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 4.1 negative rho (up, down): 1.966E+00 0.000E+00 total cpu time spent up to now is 8481.2 secs total energy = -773.28973535 Ry Harris-Foulkes estimate = -794.40301666 Ry estimated scf accuracy < 710231.07749615 Ry iteration # 83 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 3.0 negative rho (up, down): 1.562E+00 0.000E+00 total cpu time spent up to now is 8550.0 secs total energy = -779.03885950 Ry Harris-Foulkes estimate = -782.29612930 Ry estimated scf accuracy < 771888.98147716 Ry iteration # 84 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 4.4 negative rho (up, down): 2.333E+00 0.000E+00 total cpu time spent up to now is 8642.7 secs total energy = -116.41655145 Ry Harris-Foulkes estimate = -1051.60716189 Ry estimated scf accuracy < 1104413.67101166 Ry iteration # 85 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.1 negative rho (up, down): 1.593E+00 0.000E+00 total cpu time spent up to now is 8739.7 secs total energy = -657.78691132 Ry Harris-Foulkes estimate = -1185.87346299 Ry estimated scf accuracy < 891352.45066937 Ry iteration # 86 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.0 negative rho (up, down): 1.797E+00 0.000E+00 total cpu time spent up to now is 8838.7 secs total energy = -609.65647825 Ry Harris-Foulkes estimate = -782.64102027 Ry estimated scf accuracy < 544790.36644008 Ry iteration # 87 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.0 negative rho (up, down): 1.541E+00 0.000E+00 total cpu time spent up to now is 8935.2 secs total energy = -384.56338221 Ry Harris-Foulkes estimate = -878.76502091 Ry estimated scf accuracy < 557440.76390200 Ry iteration # 88 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.0 negative rho (up, down): 1.867E+00 0.000E+00 total cpu time spent up to now is 9035.3 secs total energy = -753.36097482 Ry Harris-Foulkes estimate = -1189.86133044 Ry estimated scf accuracy < 1118699.50149954 Ry iteration # 89 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 6.6 negative rho (up, down): 1.674E+00 0.000E+00 total cpu time spent up to now is 9140.5 secs total energy = -902.68556226 Ry Harris-Foulkes estimate = -814.93140050 Ry estimated scf accuracy < 917785.75853166 Ry iteration # 90 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.0 negative rho (up, down): 2.394E+00 0.000E+00 total cpu time spent up to now is 9208.3 secs total energy = -127.25292743 Ry Harris-Foulkes estimate = -931.53077388 Ry estimated scf accuracy < 1049382.23982575 Ry iteration # 91 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 6.9 negative rho (up, down): 2.072E+00 0.000E+00 total cpu time spent up to now is 9309.0 secs total energy = -977.71845518 Ry Harris-Foulkes estimate = -1275.51575173 Ry estimated scf accuracy < 1049816.79030686 Ry iteration # 92 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 4.0 negative rho (up, down): 1.654E+00 0.000E+00 total cpu time spent up to now is 9391.4 secs total energy = -480.31393628 Ry Harris-Foulkes estimate = -1050.68393588 Ry estimated scf accuracy < 891582.38127722 Ry iteration # 93 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.3 negative rho (up, down): 1.669E+00 0.000E+00 total cpu time spent up to now is 9503.7 secs total energy = -884.42677019 Ry Harris-Foulkes estimate = -875.35485218 Ry estimated scf accuracy < 973869.50787478 Ry iteration # 94 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 4.0 negative rho (up, down): 1.701E+00 0.000E+00 total cpu time spent up to now is 9567.3 secs total energy = -733.50391081 Ry Harris-Foulkes estimate = -894.86767095 Ry estimated scf accuracy < 979180.18159177 Ry iteration # 95 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 4.8 negative rho (up, down): 1.746E+00 0.000E+00 total cpu time spent up to now is 9655.6 secs total energy = -796.10268930 Ry Harris-Foulkes estimate = -776.84646871 Ry estimated scf accuracy < 446572.62767790 Ry iteration # 96 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 4.2 negative rho (up, down): 2.181E+00 0.000E+00 total cpu time spent up to now is 9749.6 secs total energy = -295.79711986 Ry Harris-Foulkes estimate = -918.62002687 Ry estimated scf accuracy < 1028022.41584800 Ry iteration # 97 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 6.0 negative rho (up, down): 1.973E+00 0.000E+00 total cpu time spent up to now is 9869.9 secs total energy = -515.72422108 Ry Harris-Foulkes estimate = -1113.91692998 Ry estimated scf accuracy < 958351.55742423 Ry iteration # 98 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 8.1 negative rho (up, down): 2.236E+00 0.000E+00 total cpu time spent up to now is 9998.9 secs total energy = -517.32455437 Ry Harris-Foulkes estimate = -745.97333538 Ry estimated scf accuracy < 388989.55003548 Ry iteration # 99 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 5.8 negative rho (up, down): 6.339E+00 0.000E+00 total cpu time spent up to now is 10097.2 secs total energy = -1980.13889541 Ry Harris-Foulkes estimate = -1102.69429951 Ry estimated scf accuracy < 1095824.23600243 Ry iteration #100 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 10.4 negative rho (up, down): 2.162E+00 0.000E+00 total cpu time spent up to now is 10262.6 secs total energy = -586.82365554 Ry Harris-Foulkes estimate = -5999.36867619 Ry estimated scf accuracy < 1224597.74762996 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Li2NixWO4x2.save init_run : 50.46s CPU 27.05s WALL ( 1 calls) electrons : 13691.40s CPU 10227.81s WALL ( 1 calls) Called by init_run: wfcinit : 48.61s CPU 25.97s WALL ( 1 calls) potinit : 0.22s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 12103.43s CPU 9387.91s WALL ( 100 calls) sum_band : 1555.50s CPU 821.91s WALL ( 100 calls) v_of_rho : 2.16s CPU 1.14s WALL ( 101 calls) v_h : 0.16s CPU 0.07s WALL ( 101 calls) v_xc : 2.00s CPU 1.07s WALL ( 101 calls) newd : 27.03s CPU 14.92s WALL ( 101 calls) mix_rho : 3.16s CPU 1.76s WALL ( 100 calls) Called by c_bands: init_us_2 : 23.25s CPU 12.17s WALL ( 18492 calls) cegterg : 11883.49s CPU 9273.06s WALL ( 9200 calls) Called by sum_band: sum_band:bec : 144.11s CPU 73.18s WALL ( 9200 calls) addusdens : 11.06s CPU 7.05s WALL ( 100 calls) Called by *egterg: h_psi : 7359.62s CPU 5239.06s WALL ( 63799 calls) s_psi : 363.31s CPU 266.68s WALL ( 63799 calls) g_psi : 11.85s CPU 9.94s WALL ( 54507 calls) cdiaghg : 2680.07s CPU 2515.19s WALL ( 63707 calls) cegterg:over : 523.68s CPU 501.61s WALL ( 54507 calls) cegterg:upda : 439.48s CPU 360.13s WALL ( 54507 calls) cegterg:last : 193.87s CPU 193.16s WALL ( 14642 calls) cdiaghg:chol : 102.27s CPU 98.48s WALL ( 63707 calls) cdiaghg:inve : 74.26s CPU 73.56s WALL ( 63707 calls) cdiaghg:para : 179.54s CPU 172.83s WALL ( 127414 calls) Called by h_psi: h_psi:vloc : 6485.78s CPU 4593.76s WALL ( 63799 calls) h_psi:vnl : 857.59s CPU 633.85s WALL ( 63799 calls) add_vuspsi : 427.87s CPU 310.50s WALL ( 63799 calls) General routines calbec : 603.31s CPU 412.14s WALL ( 72999 calls) fft : 6.85s CPU 3.64s WALL ( 1919 calls) fftw : 7459.70s CPU 5076.37s WALL (19428100 calls) davcio : 0.09s CPU 1.62s WALL ( 110 calls) Parallel routines fft_scatter : 5061.00s CPU 3651.39s WALL (19430019 calls) PWSCF : 3h49m CPU 2h51m WALL This run was terminated on: 9:35:59 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=