Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:12:54 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 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 60 39 12 1666 867 145 Max 61 40 13 1670 889 148 Sum 4383 2869 875 120141 63177 10563 bravais-lattice index = 14 lattice parameter (alat) = 23.3820 a.u. unit-cell volume = 1717.1472 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 184.00 number of Kohn-Sham states= 220 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 258.0000 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)= 23.381962 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.920300 celldm(5)= 0.920300 celldm(6)= 0.920300 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.920300 0.391214 0.000000 ) a(3) = ( 0.920300 0.187488 0.343360 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -2.352420 -1.395757 ) b(2) = ( 0.000000 2.556146 -1.395757 ) b(3) = ( 0.000000 0.000000 2.912391 ) PseudoPot. # 1 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 PseudoPot. # 2 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Ni 10.00 58.69340 Ni( 1.00) Y 11.00 88.90590 Y( 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= 112 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.4853985), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.9707970), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -1.4561955), wk = 0.0046296 k( 5) = ( 0.0000000 0.4260243 -0.2326262), wk = 0.0092593 k( 6) = ( 0.0000000 0.4260243 0.2527722), wk = 0.0092593 k( 7) = ( 0.0000000 0.4260243 0.7381707), wk = 0.0092593 k( 8) = ( 0.0000000 0.4260243 -1.6888217), wk = 0.0092593 k( 9) = ( 0.0000000 0.4260243 -1.2034232), wk = 0.0092593 k( 10) = ( 0.0000000 0.4260243 -0.7180247), wk = 0.0092593 k( 11) = ( 0.0000000 0.8520486 -0.4652525), wk = 0.0092593 k( 12) = ( 0.0000000 0.8520486 0.0201460), wk = 0.0092593 k( 13) = ( 0.0000000 0.8520486 0.5055445), wk = 0.0092593 k( 14) = ( 0.0000000 0.8520486 -1.9214479), wk = 0.0092593 k( 15) = ( 0.0000000 0.8520486 -1.4360495), wk = 0.0092593 k( 16) = ( 0.0000000 0.8520486 -0.9506510), wk = 0.0092593 k( 17) = ( 0.0000000 -1.2780730 0.6978787), wk = 0.0046296 k( 18) = ( 0.0000000 -1.2780730 1.1832772), wk = 0.0092593 k( 19) = ( 0.0000000 -1.2780730 1.6686757), wk = 0.0092593 k( 20) = ( 0.0000000 -1.2780730 -0.7583167), wk = 0.0046296 k( 21) = ( 0.1666667 -0.3920701 -0.2326262), wk = 0.0092593 k( 22) = ( 0.1666667 -0.3920701 0.2527722), wk = 0.0092593 k( 23) = ( 0.1666667 -0.3920701 0.7381707), wk = 0.0092593 k( 24) = ( 0.1666667 -0.3920701 -1.6888217), wk = 0.0092593 k( 25) = ( 0.1666667 -0.3920701 -1.2034232), wk = 0.0092593 k( 26) = ( 0.1666667 -0.3920701 -0.7180247), wk = 0.0092593 k( 27) = ( 0.1666667 0.0339542 -0.4652525), wk = 0.0092593 k( 28) = ( 0.1666667 0.0339542 0.0201460), wk = 0.0092593 k( 29) = ( 0.1666667 0.0339542 0.5055445), wk = 0.0092593 k( 30) = ( 0.1666667 0.0339542 -1.9214479), wk = 0.0092593 k( 31) = ( 0.1666667 0.0339542 -1.4360495), wk = 0.0092593 k( 32) = ( 0.1666667 0.0339542 -0.9506510), wk = 0.0092593 k( 33) = ( 0.1666667 0.4599786 -0.6978787), wk = 0.0092593 k( 34) = ( 0.1666667 0.4599786 -0.2124802), wk = 0.0092593 k( 35) = ( 0.1666667 0.4599786 0.2729183), wk = 0.0092593 k( 36) = ( 0.1666667 0.4599786 -2.1540742), wk = 0.0092593 k( 37) = ( 0.1666667 0.4599786 -1.6686757), wk = 0.0092593 k( 38) = ( 0.1666667 0.4599786 -1.1832772), wk = 0.0092593 k( 39) = ( 0.1666667 -1.6701431 0.4652525), wk = 0.0092593 k( 40) = ( 0.1666667 -1.6701431 0.9506510), wk = 0.0092593 k( 41) = ( 0.1666667 -1.6701431 1.4360495), wk = 0.0092593 k( 42) = ( 0.1666667 -1.6701431 -0.9909430), wk = 0.0092593 k( 43) = ( 0.1666667 -1.6701431 -0.5055445), wk = 0.0092593 k( 44) = ( 0.1666667 -1.6701431 -0.0201460), wk = 0.0092593 k( 45) = ( 0.1666667 -1.2441187 0.2326262), wk = 0.0092593 k( 46) = ( 0.1666667 -1.2441187 0.7180247), wk = 0.0092593 k( 47) = ( 0.1666667 -1.2441187 1.2034232), wk = 0.0092593 k( 48) = ( 0.1666667 -1.2441187 -1.2235692), wk = 0.0092593 k( 49) = ( 0.1666667 -1.2441187 -0.7381707), wk = 0.0092593 k( 50) = ( 0.1666667 -1.2441187 -0.2527722), wk = 0.0092593 k( 51) = ( 0.1666667 -0.8180944 0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.8180944 0.4853985), wk = 0.0092593 k( 53) = ( 0.1666667 -0.8180944 0.9707970), wk = 0.0092593 k( 54) = ( 0.1666667 -0.8180944 -1.4561955), wk = 0.0092593 k( 55) = ( 0.1666667 -0.8180944 -0.9707970), wk = 0.0092593 k( 56) = ( 0.1666667 -0.8180944 -0.4853985), wk = 0.0092593 k( 57) = ( 0.3333333 -0.7841402 -0.4652525), wk = 0.0092593 k( 58) = ( 0.3333333 -0.7841402 0.0201460), wk = 0.0092593 k( 59) = ( 0.3333333 -0.7841402 0.5055445), wk = 0.0092593 k( 60) = ( 0.3333333 -0.7841402 -1.9214479), wk = 0.0092593 k( 61) = ( 0.3333333 -0.7841402 -1.4360495), wk = 0.0092593 k( 62) = ( 0.3333333 -0.7841402 -0.9506510), wk = 0.0092593 k( 63) = ( 0.3333333 -0.3581158 -0.6978787), wk = 0.0092593 k( 64) = ( 0.3333333 -0.3581158 -0.2124802), wk = 0.0092593 k( 65) = ( 0.3333333 -0.3581158 0.2729183), wk = 0.0092593 k( 66) = ( 0.3333333 -0.3581158 -2.1540742), wk = 0.0092593 k( 67) = ( 0.3333333 -0.3581158 -1.6686757), wk = 0.0092593 k( 68) = ( 0.3333333 -0.3581158 -1.1832772), wk = 0.0092593 k( 69) = ( 0.3333333 0.0679085 -0.9305050), wk = 0.0092593 k( 70) = ( 0.3333333 0.0679085 -0.4451065), wk = 0.0092593 k( 71) = ( 0.3333333 0.0679085 0.0402920), wk = 0.0092593 k( 72) = ( 0.3333333 0.0679085 -2.3867004), wk = 0.0092593 k( 73) = ( 0.3333333 0.0679085 -1.9013019), wk = 0.0092593 k( 74) = ( 0.3333333 0.0679085 -1.4159034), wk = 0.0092593 k( 75) = ( 0.3333333 -2.0622131 0.2326262), wk = 0.0092593 k( 76) = ( 0.3333333 -2.0622131 0.7180247), wk = 0.0092593 k( 77) = ( 0.3333333 -2.0622131 1.2034232), wk = 0.0092593 k( 78) = ( 0.3333333 -2.0622131 -1.2235692), wk = 0.0092593 k( 79) = ( 0.3333333 -2.0622131 -0.7381707), wk = 0.0092593 k( 80) = ( 0.3333333 -2.0622131 -0.2527722), wk = 0.0092593 k( 81) = ( 0.3333333 -1.6361888 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -1.6361888 0.4853985), wk = 0.0092593 k( 83) = ( 0.3333333 -1.6361888 0.9707970), wk = 0.0092593 k( 84) = ( 0.3333333 -1.6361888 -1.4561955), wk = 0.0092593 k( 85) = ( 0.3333333 -1.6361888 -0.9707970), wk = 0.0092593 k( 86) = ( 0.3333333 -1.6361888 -0.4853985), wk = 0.0092593 k( 87) = ( 0.3333333 -1.2101645 -0.2326262), wk = 0.0092593 k( 88) = ( 0.3333333 -1.2101645 0.2527722), wk = 0.0092593 k( 89) = ( 0.3333333 -1.2101645 0.7381707), wk = 0.0092593 k( 90) = ( 0.3333333 -1.2101645 -1.6888217), wk = 0.0092593 k( 91) = ( 0.3333333 -1.2101645 -1.2034232), wk = 0.0092593 k( 92) = ( 0.3333333 -1.2101645 -0.7180247), wk = 0.0092593 k( 93) = ( -0.5000000 1.1762102 0.6978787), wk = 0.0046296 k( 94) = ( -0.5000000 1.1762102 1.1832772), wk = 0.0092593 k( 95) = ( -0.5000000 1.1762102 1.6686757), wk = 0.0092593 k( 96) = ( -0.5000000 1.1762102 -0.7583167), wk = 0.0046296 k( 97) = ( -0.5000000 1.6022346 0.4652525), wk = 0.0092593 k( 98) = ( -0.5000000 1.6022346 0.9506510), wk = 0.0092593 k( 99) = ( -0.5000000 1.6022346 1.4360495), wk = 0.0092593 k( 100) = ( -0.5000000 1.6022346 -0.9909430), wk = 0.0092593 k( 101) = ( -0.5000000 1.6022346 -0.5055445), wk = 0.0092593 k( 102) = ( -0.5000000 1.6022346 -0.0201460), wk = 0.0092593 k( 103) = ( -0.5000000 2.0282589 0.2326262), wk = 0.0092593 k( 104) = ( -0.5000000 2.0282589 0.7180247), wk = 0.0092593 k( 105) = ( -0.5000000 2.0282589 1.2034232), wk = 0.0092593 k( 106) = ( -0.5000000 2.0282589 -1.2235692), wk = 0.0092593 k( 107) = ( -0.5000000 2.0282589 -0.7381707), wk = 0.0092593 k( 108) = ( -0.5000000 2.0282589 -0.2527722), wk = 0.0092593 k( 109) = ( -0.5000000 -0.1018627 1.3957574), wk = 0.0046296 k( 110) = ( -0.5000000 -0.1018627 1.8811559), wk = 0.0092593 k( 111) = ( -0.5000000 -0.1018627 2.3665544), wk = 0.0092593 k( 112) = ( -0.5000000 -0.1018627 -0.0604380), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0092593 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0092593 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 0.0000000 0.1666667), wk = 0.0092593 k( 23) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0092593 k( 24) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0092593 k( 25) = ( 0.1666667 0.0000000 -0.3333333), wk = 0.0092593 k( 26) = ( 0.1666667 0.0000000 -0.1666667), wk = 0.0092593 k( 27) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0092593 k( 28) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 k( 29) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 30) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 k( 31) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0092593 k( 32) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0092593 k( 33) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593 k( 35) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 k( 36) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 k( 37) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0092593 k( 38) = ( 0.1666667 0.3333333 -0.1666667), wk = 0.0092593 k( 39) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0092593 k( 40) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593 k( 41) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0092593 k( 42) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 k( 43) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 k( 44) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0092593 k( 45) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0092593 k( 46) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0092593 k( 47) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0092593 k( 48) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 k( 49) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0092593 k( 50) = ( 0.1666667 -0.3333333 -0.1666667), wk = 0.0092593 k( 51) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0092593 k( 53) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0092593 k( 54) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 55) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0092593 k( 56) = ( 0.1666667 -0.1666667 -0.1666667), wk = 0.0092593 k( 57) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 0.0000000 0.1666667), wk = 0.0092593 k( 59) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0092593 k( 60) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0092593 k( 61) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0092593 k( 62) = ( 0.3333333 0.0000000 -0.1666667), wk = 0.0092593 k( 63) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 k( 64) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 k( 65) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 k( 66) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 k( 67) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0092593 k( 68) = ( 0.3333333 0.1666667 -0.1666667), wk = 0.0092593 k( 69) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0092593 k( 70) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 71) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 k( 72) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 73) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0092593 k( 74) = ( 0.3333333 0.3333333 -0.1666667), wk = 0.0092593 k( 75) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0092593 k( 76) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0092593 k( 77) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0092593 k( 78) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 79) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0092593 k( 80) = ( 0.3333333 -0.5000000 -0.1666667), wk = 0.0092593 k( 81) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0092593 k( 83) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0092593 k( 84) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 85) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0092593 k( 86) = ( 0.3333333 -0.3333333 -0.1666667), wk = 0.0092593 k( 87) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0092593 k( 88) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0092593 k( 89) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0092593 k( 90) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 k( 91) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0092593 k( 92) = ( 0.3333333 -0.1666667 -0.1666667), wk = 0.0092593 k( 93) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0046296 k( 94) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593 k( 95) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593 k( 96) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0046296 k( 97) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0092593 k( 98) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 k( 99) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0092593 k( 100) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 k( 101) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0092593 k( 102) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0092593 k( 103) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0092593 k( 104) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0092593 k( 105) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0092593 k( 106) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 k( 107) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0092593 k( 108) = ( -0.5000000 0.3333333 -0.1666667), wk = 0.0092593 k( 109) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0046296 k( 110) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 111) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 112) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 120141 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 63177 G-vectors FFT dimensions: ( 100, 100, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 226, 220) NL pseudopotentials 1.06 Mb ( 113, 612) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.01 Mb ( 1670) G-vector shells 0.01 Mb ( 1524) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.03 Mb ( 226, 880) Each subspace H/S matrix 0.33 Mb ( 146, 146) Each matrix 4.11 Mb ( 612, 2, 220) Arrays for rho mixing 3.52 Mb ( 28800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 183.98021, renormalised to 184.00000 Starting wfc are 356 randomized atomic wfcs total cpu time spent up to now is 105.2 secs per-process dynamical memory: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 292.9 secs total energy = -1739.55937348 Ry Harris-Foulkes estimate = -1742.79313642 Ry estimated scf accuracy < 3.84412915 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 5.3 total cpu time spent up to now is 690.7 secs total energy = -1727.90799028 Ry Harris-Foulkes estimate = -1755.58087652 Ry estimated scf accuracy < 182.67961570 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 4.0 total cpu time spent up to now is 1040.8 secs total energy = -1736.38047851 Ry Harris-Foulkes estimate = -1748.53781912 Ry estimated scf accuracy < 229.57661776 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 4.5 total cpu time spent up to now is 1346.9 secs total energy = -1741.33371105 Ry Harris-Foulkes estimate = -1743.62994127 Ry estimated scf accuracy < 49.72766135 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 1.8 total cpu time spent up to now is 1532.1 secs total energy = -1742.32560971 Ry Harris-Foulkes estimate = -1742.54857791 Ry estimated scf accuracy < 2.35018962 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1708.8 secs total energy = -1742.39818652 Ry Harris-Foulkes estimate = -1742.44364515 Ry estimated scf accuracy < 0.47282805 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-04, avg # of iterations = 1.3 total cpu time spent up to now is 1888.6 secs total energy = -1742.39262158 Ry Harris-Foulkes estimate = -1742.42165073 Ry estimated scf accuracy < 0.43074258 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 1.0 total cpu time spent up to now is 2065.8 secs total energy = -1742.36425072 Ry Harris-Foulkes estimate = -1742.41474658 Ry estimated scf accuracy < 0.45504289 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 1.0 total cpu time spent up to now is 2243.8 secs total energy = -1742.35166136 Ry Harris-Foulkes estimate = -1742.39150282 Ry estimated scf accuracy < 0.24548054 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 1.1 total cpu time spent up to now is 2422.1 secs total energy = -1742.36334725 Ry Harris-Foulkes estimate = -1742.37143315 Ry estimated scf accuracy < 0.05877426 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-05, avg # of iterations = 5.0 total cpu time spent up to now is 2669.2 secs total energy = -1742.37229759 Ry Harris-Foulkes estimate = -1742.37557196 Ry estimated scf accuracy < 0.05586723 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-05, avg # of iterations = 1.0 total cpu time spent up to now is 2847.1 secs total energy = -1742.36980477 Ry Harris-Foulkes estimate = -1742.37624085 Ry estimated scf accuracy < 0.05219642 Ry iteration # 13 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-05, avg # of iterations = 1.2 total cpu time spent up to now is 3026.8 secs total energy = -1742.35918093 Ry Harris-Foulkes estimate = -1742.37997018 Ry estimated scf accuracy < 0.15451095 Ry iteration # 14 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-05, avg # of iterations = 3.8 total cpu time spent up to now is 3287.8 secs total energy = -1742.31878814 Ry Harris-Foulkes estimate = -1742.44282416 Ry estimated scf accuracy < 2.42407935 Ry iteration # 15 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-05, avg # of iterations = 3.7 total cpu time spent up to now is 3526.5 secs total energy = -1742.37206994 Ry Harris-Foulkes estimate = -1742.37297864 Ry estimated scf accuracy < 0.00413656 Ry iteration # 16 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-06, avg # of iterations = 3.9 total cpu time spent up to now is 3799.4 secs total energy = -1742.37098316 Ry Harris-Foulkes estimate = -1742.37499720 Ry estimated scf accuracy < 0.07802886 Ry iteration # 17 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-06, avg # of iterations = 2.0 total cpu time spent up to now is 3990.6 secs total energy = -1742.37277345 Ry Harris-Foulkes estimate = -1742.37299247 Ry estimated scf accuracy < 0.00186778 Ry iteration # 18 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 2.0 total cpu time spent up to now is 4181.4 secs total energy = -1742.37247262 Ry Harris-Foulkes estimate = -1742.37334275 Ry estimated scf accuracy < 0.00945730 Ry iteration # 19 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 1.9 total cpu time spent up to now is 4368.3 secs total energy = -1742.37287836 Ry Harris-Foulkes estimate = -1742.37296478 Ry estimated scf accuracy < 0.00036501 Ry iteration # 20 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 2.7 total cpu time spent up to now is 4604.9 secs total energy = -1742.37282679 Ry Harris-Foulkes estimate = -1742.37307024 Ry estimated scf accuracy < 0.00234345 Ry iteration # 21 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 2.0 total cpu time spent up to now is 4809.4 secs total energy = -1742.37291719 Ry Harris-Foulkes estimate = -1742.37297336 Ry estimated scf accuracy < 0.00051859 Ry iteration # 22 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 1.0 total cpu time spent up to now is 4986.4 secs total energy = -1742.37294038 Ry Harris-Foulkes estimate = -1742.37295070 Ry estimated scf accuracy < 0.00006469 Ry iteration # 23 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-08, avg # of iterations = 1.5 total cpu time spent up to now is 5168.1 secs total energy = -1742.37294519 Ry Harris-Foulkes estimate = -1742.37295117 Ry estimated scf accuracy < 0.00006300 Ry iteration # 24 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-08, avg # of iterations = 1.0 total cpu time spent up to now is 5345.1 secs total energy = -1742.37294726 Ry Harris-Foulkes estimate = -1742.37294930 Ry estimated scf accuracy < 0.00001424 Ry iteration # 25 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-09, avg # of iterations = 1.1 total cpu time spent up to now is 5522.9 secs total energy = -1742.37294726 Ry Harris-Foulkes estimate = -1742.37294969 Ry estimated scf accuracy < 0.00002445 Ry iteration # 26 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-09, avg # of iterations = 2.1 total cpu time spent up to now is 5716.1 secs total energy = -1742.37294591 Ry Harris-Foulkes estimate = -1742.37295190 Ry estimated scf accuracy < 0.00005497 Ry iteration # 27 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-09, avg # of iterations = 2.0 total cpu time spent up to now is 5903.2 secs total energy = -1742.37294848 Ry Harris-Foulkes estimate = -1742.37294928 Ry estimated scf accuracy < 0.00001735 Ry iteration # 28 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-09, avg # of iterations = 1.0 total cpu time spent up to now is 6079.8 secs total energy = -1742.37294845 Ry Harris-Foulkes estimate = -1742.37294940 Ry estimated scf accuracy < 0.00000783 Ry iteration # 29 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-09, avg # of iterations = 1.0 total cpu time spent up to now is 6257.1 secs total energy = -1742.37294861 Ry Harris-Foulkes estimate = -1742.37294921 Ry estimated scf accuracy < 0.00000545 Ry iteration # 30 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-09, avg # of iterations = 1.0 total cpu time spent up to now is 6434.0 secs total energy = -1742.37294860 Ry Harris-Foulkes estimate = -1742.37294921 Ry estimated scf accuracy < 0.00000508 Ry iteration # 31 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-09, avg # of iterations = 1.1 total cpu time spent up to now is 6613.3 secs total energy = -1742.37294830 Ry Harris-Foulkes estimate = -1742.37294966 Ry estimated scf accuracy < 0.00001527 Ry iteration # 32 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-09, avg # of iterations = 1.1 total cpu time spent up to now is 6790.8 secs total energy = -1742.37294887 Ry Harris-Foulkes estimate = -1742.37294908 Ry estimated scf accuracy < 0.00000202 Ry iteration # 33 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 1.0 total cpu time spent up to now is 6968.4 secs total energy = -1742.37294889 Ry Harris-Foulkes estimate = -1742.37294906 Ry estimated scf accuracy < 0.00000129 Ry iteration # 34 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-10, avg # of iterations = 1.0 total cpu time spent up to now is 7145.9 secs total energy = -1742.37294889 Ry Harris-Foulkes estimate = -1742.37294911 Ry estimated scf accuracy < 0.00000339 Ry iteration # 35 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-10, avg # of iterations = 1.0 total cpu time spent up to now is 7323.2 secs total energy = -1742.37294893 Ry Harris-Foulkes estimate = -1742.37294905 Ry estimated scf accuracy < 0.00000136 Ry iteration # 36 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-10, avg # of iterations = 1.0 total cpu time spent up to now is 7501.5 secs total energy = -1742.37294894 Ry Harris-Foulkes estimate = -1742.37294903 Ry estimated scf accuracy < 0.00000068 Ry iteration # 37 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 1.4 total cpu time spent up to now is 7683.2 secs total energy = -1742.37294886 Ry Harris-Foulkes estimate = -1742.37294913 Ry estimated scf accuracy < 0.00000647 Ry iteration # 38 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 2.0 total cpu time spent up to now is 7872.6 secs total energy = -1742.37294885 Ry Harris-Foulkes estimate = -1742.37294913 Ry estimated scf accuracy < 0.00000263 Ry iteration # 39 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 1.9 total cpu time spent up to now is 8057.0 secs total energy = -1742.37294891 Ry Harris-Foulkes estimate = -1742.37294907 Ry estimated scf accuracy < 0.00000150 Ry iteration # 40 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 1.2 total cpu time spent up to now is 8235.9 secs total energy = -1742.37294893 Ry Harris-Foulkes estimate = -1742.37294906 Ry estimated scf accuracy < 0.00000146 Ry iteration # 41 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 1.0 total cpu time spent up to now is 8414.4 secs total energy = -1742.37294896 Ry Harris-Foulkes estimate = -1742.37294903 Ry estimated scf accuracy < 0.00000068 Ry iteration # 42 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 1.3 total cpu time spent up to now is 8594.1 secs total energy = -1742.37294891 Ry Harris-Foulkes estimate = -1742.37294907 Ry estimated scf accuracy < 0.00000144 Ry iteration # 43 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 1.8 total cpu time spent up to now is 8778.8 secs total energy = -1742.37294890 Ry Harris-Foulkes estimate = -1742.37294909 Ry estimated scf accuracy < 0.00000177 Ry iteration # 44 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 1.1 total cpu time spent up to now is 8957.0 secs total energy = -1742.37294896 Ry Harris-Foulkes estimate = -1742.37294902 Ry estimated scf accuracy < 0.00000073 Ry iteration # 45 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 2.0 total cpu time spent up to now is 9145.9 secs total energy = -1742.37294883 Ry Harris-Foulkes estimate = -1742.37294915 Ry estimated scf accuracy < 0.00000346 Ry iteration # 46 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 2.0 total cpu time spent up to now is 9347.3 secs total energy = -1742.37294882 Ry Harris-Foulkes estimate = -1742.37294919 Ry estimated scf accuracy < 0.00000383 Ry iteration # 47 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 2.0 total cpu time spent up to now is 9544.8 secs total energy = -1742.37294891 Ry Harris-Foulkes estimate = -1742.37294908 Ry estimated scf accuracy < 0.00000411 Ry iteration # 48 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 1.0 total cpu time spent up to now is 9721.8 secs total energy = -1742.37294894 Ry Harris-Foulkes estimate = -1742.37294905 Ry estimated scf accuracy < 0.00000107 Ry iteration # 49 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 1.0 total cpu time spent up to now is 9900.9 secs total energy = -1742.37294895 Ry Harris-Foulkes estimate = -1742.37294903 Ry estimated scf accuracy < 0.00000068 Ry iteration # 50 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 1.0 total cpu time spent up to now is 10079.2 secs total energy = -1742.37294892 Ry Harris-Foulkes estimate = -1742.37294904 Ry estimated scf accuracy < 0.00000107 Ry iteration # 51 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 2.0 total cpu time spent up to now is 10277.5 secs total energy = -1742.37294873 Ry Harris-Foulkes estimate = -1742.37294928 Ry estimated scf accuracy < 0.00000752 Ry iteration # 52 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 2.0 total cpu time spent up to now is 10481.0 secs total energy = -1742.37294891 Ry Harris-Foulkes estimate = -1742.37294908 Ry estimated scf accuracy < 0.00000197 Ry iteration # 53 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 1.7 total cpu time spent up to now is 10666.0 secs total energy = -1742.37294891 Ry Harris-Foulkes estimate = -1742.37294905 Ry estimated scf accuracy < 0.00000102 Ry iteration # 54 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 2.0 total cpu time spent up to now is 10855.1 secs total energy = -1742.37294884 Ry Harris-Foulkes estimate = -1742.37294915 Ry estimated scf accuracy < 0.00000476 Ry iteration # 55 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 2.0 total cpu time spent up to now is 11045.8 secs total energy = -1742.37294889 Ry Harris-Foulkes estimate = -1742.37294910 Ry estimated scf accuracy < 0.00000258 Ry iteration # 56 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 1.6 total cpu time spent up to now is 11228.7 secs total energy = -1742.37294895 Ry Harris-Foulkes estimate = -1742.37294903 Ry estimated scf accuracy < 0.00000068 Ry iteration # 57 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 2.0 total cpu time spent up to now is 11416.9 secs total energy = -1742.37294878 Ry Harris-Foulkes estimate = -1742.37294920 Ry estimated scf accuracy < 0.00000942 Ry iteration # 58 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 2.0 total cpu time spent up to now is 11608.5 secs total energy = -1742.37294885 Ry Harris-Foulkes estimate = -1742.37294913 Ry estimated scf accuracy < 0.00000297 Ry iteration # 59 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 2.0 total cpu time spent up to now is 11813.5 secs total energy = -1742.37294875 Ry Harris-Foulkes estimate = -1742.37294921 Ry estimated scf accuracy < 0.00000466 Ry iteration # 60 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 2.0 total cpu time spent up to now is 12017.2 secs total energy = -1742.37294882 Ry Harris-Foulkes estimate = -1742.37294917 Ry estimated scf accuracy < 0.00000429 Ry iteration # 61 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 2.0 total cpu time spent up to now is 12205.8 secs total energy = -1742.37294893 Ry Harris-Foulkes estimate = -1742.37294905 Ry estimated scf accuracy < 0.00000132 Ry iteration # 62 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 2.0 total cpu time spent up to now is 12395.7 secs total energy = -1742.37294883 Ry Harris-Foulkes estimate = -1742.37294913 Ry estimated scf accuracy < 0.00000276 Ry iteration # 63 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 2.1 total cpu time spent up to now is 12608.8 secs total energy = -1742.37294875 Ry Harris-Foulkes estimate = -1742.37294924 Ry estimated scf accuracy < 0.00000500 Ry iteration # 64 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 2.0 total cpu time spent up to now is 12810.3 secs total energy = -1742.37294888 Ry Harris-Foulkes estimate = -1742.37294910 Ry estimated scf accuracy < 0.00000373 Ry iteration # 65 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 2.0 total cpu time spent up to now is 13008.7 secs total energy = -1742.37294874 Ry Harris-Foulkes estimate = -1742.37294919 Ry estimated scf accuracy < 0.00000502 Ry iteration # 66 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 3.0 total cpu time spent up to now is 13250.8 secs total energy = -1742.37294841 Ry Harris-Foulkes estimate = -1742.37294959 Ry estimated scf accuracy < 0.00001121 Ry iteration # 67 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 3.0 total cpu time spent up to now is 13496.3 secs total energy = -1742.37294845 Ry Harris-Foulkes estimate = -1742.37294952 Ry estimated scf accuracy < 0.00002369 Ry iteration # 68 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 2.7 total cpu time spent up to now is 13724.8 secs total energy = -1742.37294872 Ry Harris-Foulkes estimate = -1742.37294927 Ry estimated scf accuracy < 0.00000633 Ry iteration # 69 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 2.1 total cpu time spent up to now is 13942.3 secs total energy = -1742.37294882 Ry Harris-Foulkes estimate = -1742.37294916 Ry estimated scf accuracy < 0.00000361 Ry iteration # 70 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 2.0 total cpu time spent up to now is 14134.8 secs total energy = -1742.37294877 Ry Harris-Foulkes estimate = -1742.37294910 Ry estimated scf accuracy < 0.00000253 Ry iteration # 71 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 3.1 total cpu time spent up to now is 14385.4 secs total energy = -1742.37294791 Ry Harris-Foulkes estimate = -1742.37295012 Ry estimated scf accuracy < 0.00003361 Ry iteration # 72 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 3.2 total cpu time spent up to now is 14655.2 secs total energy = -1742.37294840 Ry Harris-Foulkes estimate = -1742.37294958 Ry estimated scf accuracy < 0.00001460 Ry iteration # 73 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 3.0 total cpu time spent up to now is 14895.1 secs total energy = -1742.37294864 Ry Harris-Foulkes estimate = -1742.37294925 Ry estimated scf accuracy < 0.00000485 Ry iteration # 74 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 3.0 total cpu time spent up to now is 15145.9 secs total energy = -1742.37294810 Ry Harris-Foulkes estimate = -1742.37294987 Ry estimated scf accuracy < 0.00002496 Ry iteration # 75 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 3.4 total cpu time spent up to now is 15423.4 secs total energy = -1742.37294797 Ry Harris-Foulkes estimate = -1742.37295003 Ry estimated scf accuracy < 0.00002637 Ry iteration # 76 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 3.1 total cpu time spent up to now is 15673.6 secs total energy = -1742.37294875 Ry Harris-Foulkes estimate = -1742.37294921 Ry estimated scf accuracy < 0.00000398 Ry iteration # 77 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 3.0 total cpu time spent up to now is 15911.8 secs total energy = -1742.37294808 Ry Harris-Foulkes estimate = -1742.37294990 Ry estimated scf accuracy < 0.00004189 Ry iteration # 78 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 3.0 total cpu time spent up to now is 16154.1 secs total energy = -1742.37294854 Ry Harris-Foulkes estimate = -1742.37294938 Ry estimated scf accuracy < 0.00000874 Ry iteration # 79 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 3.3 total cpu time spent up to now is 16420.2 secs total energy = -1742.37294759 Ry Harris-Foulkes estimate = -1742.37295010 Ry estimated scf accuracy < 0.00002503 Ry iteration # 80 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 4.0 total cpu time spent up to now is 16734.1 secs total energy = -1742.37294699 Ry Harris-Foulkes estimate = -1742.37295100 Ry estimated scf accuracy < 0.00005214 Ry iteration # 81 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 3.9 total cpu time spent up to now is 17032.6 secs total energy = -1742.37294846 Ry Harris-Foulkes estimate = -1742.37294951 Ry estimated scf accuracy < 0.00001440 Ry iteration # 82 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 3.1 total cpu time spent up to now is 17293.4 secs total energy = -1742.37294809 Ry Harris-Foulkes estimate = -1742.37294972 Ry estimated scf accuracy < 0.00001622 Ry iteration # 83 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 3.6 total cpu time spent up to now is 17587.2 secs total energy = -1742.37294734 Ry Harris-Foulkes estimate = -1742.37295064 Ry estimated scf accuracy < 0.00003417 Ry iteration # 84 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 3.9 total cpu time spent up to now is 17885.3 secs total energy = -1742.37294814 Ry Harris-Foulkes estimate = -1742.37294985 Ry estimated scf accuracy < 0.00002820 Ry iteration # 85 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 3.2 total cpu time spent up to now is 18154.5 secs total energy = -1742.37294787 Ry Harris-Foulkes estimate = -1742.37294981 Ry estimated scf accuracy < 0.00002193 Ry iteration # 86 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 4.0 total cpu time spent up to now is 18478.3 secs total energy = -1742.37294594 Ry Harris-Foulkes estimate = -1742.37295194 Ry estimated scf accuracy < 0.00005717 Ry iteration # 87 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 4.0 total cpu time spent up to now is 18802.0 secs total energy = -1742.37294518 Ry Harris-Foulkes estimate = -1742.37295255 Ry estimated scf accuracy < 0.00015221 Ry iteration # 88 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 4.0 total cpu time spent up to now is 19128.8 secs total energy = -1742.37294448 Ry Harris-Foulkes estimate = -1742.37295359 Ry estimated scf accuracy < 0.00010928 Ry iteration # 89 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 4.0 total cpu time spent up to now is 19458.1 secs total energy = -1742.37294695 Ry Harris-Foulkes estimate = -1742.37295097 Ry estimated scf accuracy < 0.00004489 Ry iteration # 90 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 3.9 total cpu time spent up to now is 19757.0 secs total energy = -1742.37294761 Ry Harris-Foulkes estimate = -1742.37294974 Ry estimated scf accuracy < 0.00001931 Ry iteration # 91 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 4.0 total cpu time spent up to now is 20083.1 secs total energy = -1742.37294267 Ry Harris-Foulkes estimate = -1742.37295548 Ry estimated scf accuracy < 0.00020453 Ry iteration # 92 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 4.2 total cpu time spent up to now is 20440.7 secs total energy = -1742.37294350 Ry Harris-Foulkes estimate = -1742.37295446 Ry estimated scf accuracy < 0.00015150 Ry iteration # 93 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 4.1 total cpu time spent up to now is 20773.2 secs total energy = -1742.37294646 Ry Harris-Foulkes estimate = -1742.37295093 Ry estimated scf accuracy < 0.00003790 Ry iteration # 94 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 4.0 total cpu time spent up to now is 21100.6 secs total energy = -1742.37294339 Ry Harris-Foulkes estimate = -1742.37295366 Ry estimated scf accuracy < 0.00011881 Ry iteration # 95 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 4.8 total cpu time spent up to now is 21473.1 secs total energy = -1742.37293555 Ry Harris-Foulkes estimate = -1742.37296276 Ry estimated scf accuracy < 0.00034115 Ry iteration # 96 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 4.2 total cpu time spent up to now is 21825.8 secs total energy = -1742.37294546 Ry Harris-Foulkes estimate = -1742.37295209 Ry estimated scf accuracy < 0.00005926 Ry iteration # 97 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 4.1 total cpu time spent up to now is 22165.5 secs total energy = -1742.37293931 Ry Harris-Foulkes estimate = -1742.37295880 Ry estimated scf accuracy < 0.00044394 Ry iteration # 98 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 4.0 total cpu time spent up to now is 22498.3 secs total energy = -1742.37294605 Ry Harris-Foulkes estimate = -1742.37295156 Ry estimated scf accuracy < 0.00006119 Ry iteration # 99 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 4.1 total cpu time spent up to now is 22841.5 secs total energy = -1742.37293995 Ry Harris-Foulkes estimate = -1742.37295531 Ry estimated scf accuracy < 0.00014588 Ry iteration #100 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 4.8 total cpu time spent up to now is 23191.6 secs total energy = -1742.37293141 Ry Harris-Foulkes estimate = -1742.37296614 Ry estimated scf accuracy < 0.00044095 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Y2Ni7.save init_run : 154.46s CPU 102.40s WALL ( 1 calls) electrons : 34471.04s CPU 23086.57s WALL ( 1 calls) Called by init_run: wfcinit : 152.68s CPU 101.34s WALL ( 1 calls) potinit : 0.29s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 25488.31s CPU 18477.20s WALL ( 100 calls) sum_band : 8889.55s CPU 4557.11s WALL ( 100 calls) v_of_rho : 7.75s CPU 4.07s WALL ( 101 calls) v_h : 1.15s CPU 0.60s WALL ( 101 calls) v_xc : 6.60s CPU 3.46s WALL ( 101 calls) newd : 75.39s CPU 41.19s WALL ( 101 calls) mix_rho : 3.84s CPU 2.01s WALL ( 100 calls) Called by c_bands: init_us_2 : 25.90s CPU 13.71s WALL ( 22512 calls) cegterg : 24974.17s CPU 18210.73s WALL ( 11200 calls) Called by sum_band: sum_band:bec : 876.28s CPU 444.54s WALL ( 11200 calls) addusdens : 10.83s CPU 6.94s WALL ( 100 calls) Called by *egterg: h_psi : 19981.37s CPU 13212.98s WALL ( 38746 calls) s_psi : 1211.78s CPU 1210.32s WALL ( 38746 calls) g_psi : 5.76s CPU 5.76s WALL ( 27434 calls) cdiaghg : 2828.35s CPU 2837.71s WALL ( 38634 calls) cegterg:over : 446.91s CPU 446.13s WALL ( 27434 calls) cegterg:upda : 244.27s CPU 242.62s WALL ( 27434 calls) cegterg:last : 126.12s CPU 125.44s WALL ( 11541 calls) cdiaghg:chol : 147.87s CPU 151.59s WALL ( 38634 calls) cdiaghg:inve : 122.68s CPU 122.13s WALL ( 38634 calls) cdiaghg:para : 239.18s CPU 241.54s WALL ( 77268 calls) Called by h_psi: h_psi:vloc : 18307.72s CPU 11542.83s WALL ( 38746 calls) h_psi:vnl : 1659.65s CPU 1660.42s WALL ( 38746 calls) add_vuspsi : 900.96s CPU 902.54s WALL ( 38746 calls) General routines calbec : 1473.99s CPU 1122.48s WALL ( 49946 calls) fft : 15.24s CPU 8.06s WALL ( 3123 calls) ffts : 2.09s CPU 1.18s WALL ( 804 calls) fftw : 23707.74s CPU 14047.41s WALL (30254212 calls) interpolate : 5.32s CPU 2.82s WALL ( 804 calls) davcio : 0.06s CPU 1.85s WALL ( 130 calls) Parallel routines fft_scatter : 8574.72s CPU 6114.29s WALL (30258139 calls) PWSCF : 9h37m CPU 6h26m WALL This run was terminated on: 23:39:30 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=