Program PWSCF v.5.1.1 starts on 22Jul2015 at 4: 6:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 424 120 39 20944 3156 597 Max 425 121 40 20946 3182 599 Sum 27147 7697 2535 1340449 202843 38251 bravais-lattice index = 14 lattice parameter (alat) = 21.9707 a.u. unit-cell volume = 3488.2560 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 200.00 number of Kohn-Sham states= 240 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 803.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 21.970748 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.475143 celldm(5)= -0.475143 celldm(6)= -0.475143 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.475143 0.879909 0.000000 ) a(3) = ( -0.475143 -0.796564 0.373797 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.539991 2.421849 ) b(2) = ( 0.000000 1.136482 2.421849 ) b(3) = ( 0.000000 0.000000 2.675246 ) PseudoPot. # 1 for Mn read from file: /home/autes/Pseudo/Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5689fa97e257199ddb8f72ed56aebbb6 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1187 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 Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Bi 5.00 208.98040 Bi( 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: E 1 i 2 -E -1 -i -2 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 0.4458744), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.8917487), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -1.3376231), wk = 0.0046296 k( 5) = ( 0.0000000 0.1894136 0.4036415), wk = 0.0092593 k( 6) = ( 0.0000000 0.1894136 0.8495158), wk = 0.0092593 k( 7) = ( 0.0000000 0.1894136 1.2953902), wk = 0.0092593 k( 8) = ( 0.0000000 0.1894136 -0.9339816), wk = 0.0092593 k( 9) = ( 0.0000000 0.1894136 -0.4881073), wk = 0.0092593 k( 10) = ( 0.0000000 0.1894136 -0.0422329), wk = 0.0092593 k( 11) = ( 0.0000000 0.3788272 0.8072829), wk = 0.0092593 k( 12) = ( 0.0000000 0.3788272 1.2531573), wk = 0.0092593 k( 13) = ( 0.0000000 0.3788272 1.6990317), wk = 0.0092593 k( 14) = ( 0.0000000 0.3788272 -0.5303402), wk = 0.0092593 k( 15) = ( 0.0000000 0.3788272 -0.0844658), wk = 0.0092593 k( 16) = ( 0.0000000 0.3788272 0.3614086), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5682408 -1.2109244), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5682408 -0.7650500), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5682408 -0.3191757), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5682408 -2.5485475), wk = 0.0046296 k( 21) = ( 0.1666667 0.0899985 0.4036415), wk = 0.0092593 k( 22) = ( 0.1666667 0.0899985 0.8495158), wk = 0.0092593 k( 23) = ( 0.1666667 0.0899985 1.2953902), wk = 0.0092593 k( 24) = ( 0.1666667 0.0899985 -0.9339816), wk = 0.0092593 k( 25) = ( 0.1666667 0.0899985 -0.4881073), wk = 0.0092593 k( 26) = ( 0.1666667 0.0899985 -0.0422329), wk = 0.0092593 k( 27) = ( 0.1666667 0.2794122 0.8072829), wk = 0.0092593 k( 28) = ( 0.1666667 0.2794122 1.2531573), wk = 0.0092593 k( 29) = ( 0.1666667 0.2794122 1.6990317), wk = 0.0092593 k( 30) = ( 0.1666667 0.2794122 -0.5303402), wk = 0.0092593 k( 31) = ( 0.1666667 0.2794122 -0.0844658), wk = 0.0092593 k( 32) = ( 0.1666667 0.2794122 0.3614086), wk = 0.0092593 k( 33) = ( 0.1666667 0.4688258 1.2109244), wk = 0.0092593 k( 34) = ( 0.1666667 0.4688258 1.6567988), wk = 0.0092593 k( 35) = ( 0.1666667 0.4688258 2.1026731), wk = 0.0092593 k( 36) = ( 0.1666667 0.4688258 -0.1266987), wk = 0.0092593 k( 37) = ( 0.1666667 0.4688258 0.3191757), wk = 0.0092593 k( 38) = ( 0.1666667 0.4688258 0.7650500), wk = 0.0092593 k( 39) = ( 0.1666667 -0.4782423 -0.8072829), wk = 0.0092593 k( 40) = ( 0.1666667 -0.4782423 -0.3614086), wk = 0.0092593 k( 41) = ( 0.1666667 -0.4782423 0.0844658), wk = 0.0092593 k( 42) = ( 0.1666667 -0.4782423 -2.1449060), wk = 0.0092593 k( 43) = ( 0.1666667 -0.4782423 -1.6990317), wk = 0.0092593 k( 44) = ( 0.1666667 -0.4782423 -1.2531573), wk = 0.0092593 k( 45) = ( 0.1666667 -0.2888287 -0.4036415), wk = 0.0092593 k( 46) = ( 0.1666667 -0.2888287 0.0422329), wk = 0.0092593 k( 47) = ( 0.1666667 -0.2888287 0.4881073), wk = 0.0092593 k( 48) = ( 0.1666667 -0.2888287 -1.7412646), wk = 0.0092593 k( 49) = ( 0.1666667 -0.2888287 -1.2953902), wk = 0.0092593 k( 50) = ( 0.1666667 -0.2888287 -0.8495158), wk = 0.0092593 k( 51) = ( 0.1666667 -0.0994151 0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.0994151 0.4458744), wk = 0.0092593 k( 53) = ( 0.1666667 -0.0994151 0.8917487), wk = 0.0092593 k( 54) = ( 0.1666667 -0.0994151 -1.3376231), wk = 0.0092593 k( 55) = ( 0.1666667 -0.0994151 -0.8917487), wk = 0.0092593 k( 56) = ( 0.1666667 -0.0994151 -0.4458744), wk = 0.0092593 k( 57) = ( 0.3333333 0.1799971 0.8072829), wk = 0.0092593 k( 58) = ( 0.3333333 0.1799971 1.2531573), wk = 0.0092593 k( 59) = ( 0.3333333 0.1799971 1.6990317), wk = 0.0092593 k( 60) = ( 0.3333333 0.1799971 -0.5303402), wk = 0.0092593 k( 61) = ( 0.3333333 0.1799971 -0.0844658), wk = 0.0092593 k( 62) = ( 0.3333333 0.1799971 0.3614086), wk = 0.0092593 k( 63) = ( 0.3333333 0.3694107 1.2109244), wk = 0.0092593 k( 64) = ( 0.3333333 0.3694107 1.6567988), wk = 0.0092593 k( 65) = ( 0.3333333 0.3694107 2.1026731), wk = 0.0092593 k( 66) = ( 0.3333333 0.3694107 -0.1266987), wk = 0.0092593 k( 67) = ( 0.3333333 0.3694107 0.3191757), wk = 0.0092593 k( 68) = ( 0.3333333 0.3694107 0.7650500), wk = 0.0092593 k( 69) = ( 0.3333333 0.5588243 1.6145659), wk = 0.0092593 k( 70) = ( 0.3333333 0.5588243 2.0604402), wk = 0.0092593 k( 71) = ( 0.3333333 0.5588243 2.5063146), wk = 0.0092593 k( 72) = ( 0.3333333 0.5588243 0.2769428), wk = 0.0092593 k( 73) = ( 0.3333333 0.5588243 0.7228171), wk = 0.0092593 k( 74) = ( 0.3333333 0.5588243 1.1686915), wk = 0.0092593 k( 75) = ( 0.3333333 -0.3882437 -0.4036415), wk = 0.0092593 k( 76) = ( 0.3333333 -0.3882437 0.0422329), wk = 0.0092593 k( 77) = ( 0.3333333 -0.3882437 0.4881073), wk = 0.0092593 k( 78) = ( 0.3333333 -0.3882437 -1.7412646), wk = 0.0092593 k( 79) = ( 0.3333333 -0.3882437 -1.2953902), wk = 0.0092593 k( 80) = ( 0.3333333 -0.3882437 -0.8495158), wk = 0.0092593 k( 81) = ( 0.3333333 -0.1988301 -0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.1988301 0.4458744), wk = 0.0092593 k( 83) = ( 0.3333333 -0.1988301 0.8917487), wk = 0.0092593 k( 84) = ( 0.3333333 -0.1988301 -1.3376231), wk = 0.0092593 k( 85) = ( 0.3333333 -0.1988301 -0.8917487), wk = 0.0092593 k( 86) = ( 0.3333333 -0.1988301 -0.4458744), wk = 0.0092593 k( 87) = ( 0.3333333 -0.0094165 0.4036415), wk = 0.0092593 k( 88) = ( 0.3333333 -0.0094165 0.8495158), wk = 0.0092593 k( 89) = ( 0.3333333 -0.0094165 1.2953902), wk = 0.0092593 k( 90) = ( 0.3333333 -0.0094165 -0.9339816), wk = 0.0092593 k( 91) = ( 0.3333333 -0.0094165 -0.4881073), wk = 0.0092593 k( 92) = ( 0.3333333 -0.0094165 -0.0422329), wk = 0.0092593 k( 93) = ( -0.5000000 -0.2699956 -1.2109244), wk = 0.0046296 k( 94) = ( -0.5000000 -0.2699956 -0.7650500), wk = 0.0092593 k( 95) = ( -0.5000000 -0.2699956 -0.3191757), wk = 0.0092593 k( 96) = ( -0.5000000 -0.2699956 -2.5485475), wk = 0.0046296 k( 97) = ( -0.5000000 -0.0805820 -0.8072829), wk = 0.0092593 k( 98) = ( -0.5000000 -0.0805820 -0.3614086), wk = 0.0092593 k( 99) = ( -0.5000000 -0.0805820 0.0844658), wk = 0.0092593 k( 100) = ( -0.5000000 -0.0805820 -2.1449060), wk = 0.0092593 k( 101) = ( -0.5000000 -0.0805820 -1.6990317), wk = 0.0092593 k( 102) = ( -0.5000000 -0.0805820 -1.2531573), wk = 0.0092593 k( 103) = ( -0.5000000 0.1088316 -0.4036415), wk = 0.0092593 k( 104) = ( -0.5000000 0.1088316 0.0422329), wk = 0.0092593 k( 105) = ( -0.5000000 0.1088316 0.4881073), wk = 0.0092593 k( 106) = ( -0.5000000 0.1088316 -1.7412646), wk = 0.0092593 k( 107) = ( -0.5000000 0.1088316 -1.2953902), wk = 0.0092593 k( 108) = ( -0.5000000 0.1088316 -0.8495158), wk = 0.0092593 k( 109) = ( -0.5000000 -0.8382365 -2.4218488), wk = 0.0046296 k( 110) = ( -0.5000000 -0.8382365 -1.9759744), wk = 0.0092593 k( 111) = ( -0.5000000 -0.8382365 -1.5301001), wk = 0.0092593 k( 112) = ( -0.5000000 -0.8382365 -3.7594719), 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: 1340449 G-vectors FFT dimensions: ( 200, 200, 200) Smooth grid: 202843 G-vectors FFT dimensions: ( 108, 108, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.95 Mb ( 806, 240) NL pseudopotentials 2.90 Mb ( 403, 472) Each V/rho on FFT grid 2.44 Mb ( 160000) Each G-vector array 0.16 Mb ( 20945) G-vector shells 0.13 Mb ( 17662) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.81 Mb ( 806, 960) Each subspace H/S matrix 14.06 Mb ( 960, 960) Each matrix 3.46 Mb ( 472, 2, 240) Arrays for rho mixing 19.53 Mb ( 160000, 8) Initial potential from superposition of free atoms starting charge 199.99059, renormalised to 200.00000 Starting wfc are 272 randomized atomic wfcs total cpu time spent up to now is 239.7 secs per-process dynamical memory: 477.0 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 1008.4 secs total energy = -2559.15192742 Ry Harris-Foulkes estimate = -2566.14369200 Ry estimated scf accuracy < 15.03825186 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.52E-03, avg # of iterations = 4.2 total cpu time spent up to now is 2238.8 secs total energy = -2552.40189786 Ry Harris-Foulkes estimate = -2573.16829480 Ry estimated scf accuracy < 250.56734807 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.52E-03, avg # of iterations = 7.9 total cpu time spent up to now is 3807.1 secs total energy = -2559.35998255 Ry Harris-Foulkes estimate = -2574.10396888 Ry estimated scf accuracy < 310.46146613 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.52E-03, avg # of iterations = 3.3 total cpu time spent up to now is 4599.1 secs total energy = -2564.58122322 Ry Harris-Foulkes estimate = -2564.43555529 Ry estimated scf accuracy < 16.82551570 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.52E-03, avg # of iterations = 1.1 total cpu time spent up to now is 5303.4 secs total energy = -2563.90116515 Ry Harris-Foulkes estimate = -2564.66799394 Ry estimated scf accuracy < 15.93302335 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.52E-03, avg # of iterations = 1.9 total cpu time spent up to now is 5972.0 secs total energy = -2563.33348516 Ry Harris-Foulkes estimate = -2564.15499136 Ry estimated scf accuracy < 5.23759193 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 6.5 total cpu time spent up to now is 7369.7 secs total energy = -2565.37497731 Ry Harris-Foulkes estimate = -2566.89181747 Ry estimated scf accuracy < 140.56497737 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 1.0 total cpu time spent up to now is 7997.1 secs total energy = -2565.52947571 Ry Harris-Foulkes estimate = -2565.59110313 Ry estimated scf accuracy < 71.29118313 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 1.0 total cpu time spent up to now is 8649.5 secs total energy = -2565.43228648 Ry Harris-Foulkes estimate = -2565.53643188 Ry estimated scf accuracy < 68.13037494 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 1.0 total cpu time spent up to now is 9273.3 secs total energy = -2566.40510905 Ry Harris-Foulkes estimate = -2565.43880500 Ry estimated scf accuracy < 60.76204502 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 1.0 total cpu time spent up to now is 9879.5 secs total energy = -2563.44994308 Ry Harris-Foulkes estimate = -2566.66244288 Ry estimated scf accuracy < 133.18229193 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 1.0 total cpu time spent up to now is 10488.1 secs total energy = -2564.84586462 Ry Harris-Foulkes estimate = -2564.73992059 Ry estimated scf accuracy < 5.39778075 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 1.0 total cpu time spent up to now is 11112.4 secs total energy = -2563.91346186 Ry Harris-Foulkes estimate = -2564.93769416 Ry estimated scf accuracy < 16.84404005 Ry iteration # 14 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 1.0 total cpu time spent up to now is 11743.0 secs total energy = -2564.20851520 Ry Harris-Foulkes estimate = -2564.94582412 Ry estimated scf accuracy < 21.89361473 Ry iteration # 15 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 1.0 total cpu time spent up to now is 12330.3 secs total energy = -2564.54595711 Ry Harris-Foulkes estimate = -2564.77154941 Ry estimated scf accuracy < 6.34932246 Ry iteration # 16 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-03, avg # of iterations = 1.0 total cpu time spent up to now is 12919.0 secs total energy = -2564.63123979 Ry Harris-Foulkes estimate = -2564.70462312 Ry estimated scf accuracy < 1.03435749 Ry iteration # 17 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.17E-04, avg # of iterations = 1.0 total cpu time spent up to now is 14523.2 secs total energy = -2564.64391251 Ry Harris-Foulkes estimate = -2564.70401775 Ry estimated scf accuracy < 1.58232138 Ry iteration # 18 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.17E-04, avg # of iterations = 1.0 total cpu time spent up to now is 17748.8 secs total energy = -2564.66925600 Ry Harris-Foulkes estimate = -2564.67187881 Ry estimated scf accuracy < 0.27334578 Ry iteration # 19 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 5.0 total cpu time spent up to now is 18965.4 secs total energy = -2564.68470364 Ry Harris-Foulkes estimate = -2564.67933952 Ry estimated scf accuracy < 0.41895018 Ry iteration # 20 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 1.1 total cpu time spent up to now is 19568.7 secs total energy = -2564.70169788 Ry Harris-Foulkes estimate = -2564.69486414 Ry estimated scf accuracy < 0.03921087 Ry iteration # 21 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-05, avg # of iterations = 6.2 total cpu time spent up to now is 20429.3 secs total energy = -2564.70935630 Ry Harris-Foulkes estimate = -2564.70556008 Ry estimated scf accuracy < 0.06017853 Ry iteration # 22 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-05, avg # of iterations = 1.1 total cpu time spent up to now is 21035.0 secs total energy = -2564.71156771 Ry Harris-Foulkes estimate = -2564.71458458 Ry estimated scf accuracy < 0.08038257 Ry iteration # 23 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-05, avg # of iterations = 1.0 total cpu time spent up to now is 21636.7 secs total energy = -2564.71482695 Ry Harris-Foulkes estimate = -2564.71365805 Ry estimated scf accuracy < 0.00122883 Ry iteration # 24 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-07, avg # of iterations = 5.5 total cpu time spent up to now is 22825.5 secs total energy = -2564.71571616 Ry Harris-Foulkes estimate = -2564.71553442 Ry estimated scf accuracy < 0.00398082 Ry iteration # 25 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-07, avg # of iterations = 1.8 total cpu time spent up to now is 23449.5 secs total energy = -2564.71571755 Ry Harris-Foulkes estimate = -2564.71587370 Ry estimated scf accuracy < 0.00244299 Ry iteration # 26 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-07, avg # of iterations = 1.0 total cpu time spent up to now is 24048.6 secs total energy = -2564.71559873 Ry Harris-Foulkes estimate = -2564.71585954 Ry estimated scf accuracy < 0.00385844 Ry iteration # 27 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-07, avg # of iterations = 1.0 total cpu time spent up to now is 24650.2 secs total energy = -2564.71601368 Ry Harris-Foulkes estimate = -2564.71573182 Ry estimated scf accuracy < 0.00156124 Ry iteration # 28 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-07, avg # of iterations = 2.0 total cpu time spent up to now is 25279.8 secs total energy = -2564.71563199 Ry Harris-Foulkes estimate = -2564.71611954 Ry estimated scf accuracy < 0.00222730 Ry iteration # 29 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-07, avg # of iterations = 1.0 total cpu time spent up to now is 25879.1 secs total energy = -2564.71610696 Ry Harris-Foulkes estimate = -2564.71576149 Ry estimated scf accuracy < 0.00288759 Ry iteration # 30 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.14E-07, avg # of iterations = 1.0 total cpu time spent up to now is 26480.0 secs total energy = -2564.71636758 Ry Harris-Foulkes estimate = -2564.71617473 Ry estimated scf accuracy < 0.00012254 Ry iteration # 31 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.13E-08, avg # of iterations = 4.0 total cpu time spent up to now is 27399.2 secs total energy = -2564.71634705 Ry Harris-Foulkes estimate = -2564.71641216 Ry estimated scf accuracy < 0.00007502 Ry iteration # 32 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.75E-08, avg # of iterations = 2.0 total cpu time spent up to now is 28036.5 secs total energy = -2564.71628337 Ry Harris-Foulkes estimate = -2564.71635084 Ry estimated scf accuracy < 0.00008472 Ry iteration # 33 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.75E-08, avg # of iterations = 2.7 total cpu time spent up to now is 28692.4 secs total energy = -2564.71637997 Ry Harris-Foulkes estimate = -2564.71628743 Ry estimated scf accuracy < 0.00005849 Ry iteration # 34 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 3.6 total cpu time spent up to now is 29413.2 secs total energy = -2564.71275103 Ry Harris-Foulkes estimate = -2564.71638626 Ry estimated scf accuracy < 0.00005483 Ry iteration # 35 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.74E-08, avg # of iterations = 4.0 total cpu time spent up to now is 30554.2 secs total energy = -2564.71361154 Ry Harris-Foulkes estimate = -2564.71286165 Ry estimated scf accuracy < 0.00067276 Ry iteration # 36 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.74E-08, avg # of iterations = 3.0 total cpu time spent up to now is 31330.2 secs total energy = -2564.71545535 Ry Harris-Foulkes estimate = -2564.71363212 Ry estimated scf accuracy < 0.00004077 Ry iteration # 37 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 2.8 total cpu time spent up to now is 32059.7 secs total energy = -2564.71658917 Ry Harris-Foulkes estimate = -2564.71546324 Ry estimated scf accuracy < 0.00004467 Ry iteration # 38 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 2.0 total cpu time spent up to now is 32714.4 secs total energy = -2564.71457118 Ry Harris-Foulkes estimate = -2564.71659300 Ry estimated scf accuracy < 0.00002748 Ry iteration # 39 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 4.0 total cpu time spent up to now is 33784.6 secs total energy = -2564.71603528 Ry Harris-Foulkes estimate = -2564.71461063 Ry estimated scf accuracy < 0.00002398 Ry iteration # 40 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 2.4 total cpu time spent up to now is 34498.7 secs total energy = -2564.71551263 Ry Harris-Foulkes estimate = -2564.71604050 Ry estimated scf accuracy < 0.00008885 Ry iteration # 41 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 3.0 total cpu time spent up to now is 35333.2 secs total energy = -2564.71609073 Ry Harris-Foulkes estimate = -2564.71552556 Ry estimated scf accuracy < 0.00006178 Ry iteration # 42 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 3.0 total cpu time spent up to now is 36071.6 secs total energy = -2564.71647295 Ry Harris-Foulkes estimate = -2564.71609698 Ry estimated scf accuracy < 0.00017821 Ry iteration # 43 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 2.7 total cpu time spent up to now is 36755.2 secs total energy = -2564.71677234 Ry Harris-Foulkes estimate = -2564.71647699 Ry estimated scf accuracy < 0.00001893 Ry iteration # 44 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 2.0 total cpu time spent up to now is 37426.6 secs total energy = -2564.71065766 Ry Harris-Foulkes estimate = -2564.71677397 Ry estimated scf accuracy < 0.00004427 Ry iteration # 45 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 5.0 total cpu time spent up to now is 38684.9 secs total energy = -2564.70849237 Ry Harris-Foulkes estimate = -2564.71073510 Ry estimated scf accuracy < 0.00045915 Ry iteration # 46 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 3.4 total cpu time spent up to now is 39529.7 secs total energy = -2564.71396597 Ry Harris-Foulkes estimate = -2564.70850278 Ry estimated scf accuracy < 0.00054838 Ry iteration # 47 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 4.9 total cpu time spent up to now is 40557.2 secs total energy = -2564.71654902 Ry Harris-Foulkes estimate = -2564.71399747 Ry estimated scf accuracy < 0.00048830 Ry iteration # 48 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 4.1 total cpu time spent up to now is 41586.6 secs total energy = -2564.71503871 Ry Harris-Foulkes estimate = -2564.71657430 Ry estimated scf accuracy < 0.00004268 Ry iteration # 49 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 4.0 total cpu time spent up to now is 42699.4 secs total energy = -2564.71652277 Ry Harris-Foulkes estimate = -2564.71509531 Ry estimated scf accuracy < 0.00007933 Ry iteration # 50 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 2.3 total cpu time spent up to now is 43423.7 secs total energy = -2564.71670840 Ry Harris-Foulkes estimate = -2564.71652794 Ry estimated scf accuracy < 0.00010796 Ry iteration # 51 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 3.0 total cpu time spent up to now is 44125.7 secs total energy = -2564.71677606 Ry Harris-Foulkes estimate = -2564.71671122 Ry estimated scf accuracy < 0.00003119 Ry iteration # 52 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 3.0 total cpu time spent up to now is 44842.2 secs total energy = -2564.71495419 Ry Harris-Foulkes estimate = -2564.71677910 Ry estimated scf accuracy < 0.00012078 Ry iteration # 53 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 4.0 total cpu time spent up to now is 45938.0 secs total energy = -2564.71673927 Ry Harris-Foulkes estimate = -2564.71499511 Ry estimated scf accuracy < 0.00022838 Ry iteration # 54 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 3.7 total cpu time spent up to now is 46924.7 secs total energy = -2564.71641085 Ry Harris-Foulkes estimate = -2564.71675990 Ry estimated scf accuracy < 0.00003527 Ry iteration # 55 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 1.0 total cpu time spent up to now is 48017.3 secs total energy = -2564.71628868 Ry Harris-Foulkes estimate = -2564.71641120 Ry estimated scf accuracy < 0.00004904 Ry iteration # 56 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 1.7 total cpu time spent up to now is 49373.1 secs total energy = -2564.71588977 Ry Harris-Foulkes estimate = -2564.71628896 Ry estimated scf accuracy < 0.00006234 Ry iteration # 57 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 1.7 total cpu time spent up to now is 50962.2 secs total energy = -2564.71642145 Ry Harris-Foulkes estimate = -2564.71589069 Ry estimated scf accuracy < 0.00006980 Ry iteration # 58 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 3.0 total cpu time spent up to now is 52261.3 secs total energy = -2564.71599498 Ry Harris-Foulkes estimate = -2564.71642412 Ry estimated scf accuracy < 0.00004473 Ry iteration # 59 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 1.1 total cpu time spent up to now is 56238.2 secs total energy = -2564.71699706 Ry Harris-Foulkes estimate = -2564.71599541 Ry estimated scf accuracy < 0.00005605 Ry iteration # 60 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 4.0 total cpu time spent up to now is 64545.8 secs total energy = -2564.71701200 Ry Harris-Foulkes estimate = -2564.71702232 Ry estimated scf accuracy < 0.00073921 Ry iteration # 61 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 4.0 total cpu time spent up to now is 67811.8 secs total energy = -2564.71666400 Ry Harris-Foulkes estimate = -2564.71702524 Ry estimated scf accuracy < 0.00005925 Ry iteration # 62 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 1.9 total cpu time spent up to now is 68424.0 secs total energy = -2564.71702542 Ry Harris-Foulkes estimate = -2564.71666632 Ry estimated scf accuracy < 0.00011863 Ry iteration # 63 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 3.7 total cpu time spent up to now is 69235.1 secs total energy = -2564.71708173 Ry Harris-Foulkes estimate = -2564.71703337 Ry estimated scf accuracy < 0.00003755 Ry iteration # 64 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 3.0 total cpu time spent up to now is 69989.1 secs total energy = -2564.71696624 Ry Harris-Foulkes estimate = -2564.71708678 Ry estimated scf accuracy < 0.00003386 Ry iteration # 65 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 3.1 total cpu time spent up to now is 70832.2 secs total energy = -2564.71705698 Ry Harris-Foulkes estimate = -2564.71697740 Ry estimated scf accuracy < 0.00003322 Ry iteration # 66 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 3.0 total cpu time spent up to now is 71574.9 secs total energy = -2564.71682280 Ry Harris-Foulkes estimate = -2564.71706260 Ry estimated scf accuracy < 0.00011267 Ry iteration # 67 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 3.8 total cpu time spent up to now is 72473.0 secs total energy = -2564.70922483 Ry Harris-Foulkes estimate = -2564.71683758 Ry estimated scf accuracy < 0.00002814 Ry iteration # 68 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 5.3 total cpu time spent up to now is 73739.7 secs total energy = -2564.71712199 Ry Harris-Foulkes estimate = -2564.70942894 Ry estimated scf accuracy < 0.00014918 Ry iteration # 69 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 6.0 total cpu time spent up to now is 75014.4 secs total energy = -2564.71521607 Ry Harris-Foulkes estimate = -2564.71721758 Ry estimated scf accuracy < 0.00014794 Ry iteration # 70 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 3.9 total cpu time spent up to now is 75921.1 secs total energy = -2564.71595435 Ry Harris-Foulkes estimate = -2564.71523438 Ry estimated scf accuracy < 0.00058150 Ry iteration # 71 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 5.0 total cpu time spent up to now is 77093.0 secs total energy = -2564.70752222 Ry Harris-Foulkes estimate = -2564.71610226 Ry estimated scf accuracy < 0.00024291 Ry iteration # 72 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 5.2 total cpu time spent up to now is 78352.4 secs total energy = -2564.70049559 Ry Harris-Foulkes estimate = -2564.70773691 Ry estimated scf accuracy < 0.00040152 Ry iteration # 73 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 5.1 total cpu time spent up to now is 79504.3 secs total energy = -2564.71656842 Ry Harris-Foulkes estimate = -2564.70055091 Ry estimated scf accuracy < 0.00086483 Ry iteration # 74 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 6.0 total cpu time spent up to now is 80811.1 secs total energy = -2564.71651450 Ry Harris-Foulkes estimate = -2564.71686782 Ry estimated scf accuracy < 0.00009878 Ry iteration # 75 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 4.9 total cpu time spent up to now is 81924.7 secs total energy = -2564.71606336 Ry Harris-Foulkes estimate = -2564.71660921 Ry estimated scf accuracy < 0.00010382 Ry iteration # 76 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 4.0 total cpu time spent up to now is 82930.7 secs total energy = -2564.70549759 Ry Harris-Foulkes estimate = -2564.71611468 Ry estimated scf accuracy < 0.00017474 Ry iteration # 77 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 6.0 total cpu time spent up to now is 84186.4 secs total energy = -2564.71754829 Ry Harris-Foulkes estimate = -2564.70591932 Ry estimated scf accuracy < 0.00063573 Ry iteration # 78 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 6.5 total cpu time spent up to now is 85376.3 secs total energy = -2564.61553429 Ry Harris-Foulkes estimate = -2564.71765888 Ry estimated scf accuracy < 0.00036949 Ry iteration # 79 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 10.3 total cpu time spent up to now is 87049.4 secs total energy = -2564.64855019 Ry Harris-Foulkes estimate = -2564.61919528 Ry estimated scf accuracy < 0.00422769 Ry iteration # 80 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 6.0 total cpu time spent up to now is 88254.6 secs total energy = -2564.70021850 Ry Harris-Foulkes estimate = -2564.64868856 Ry estimated scf accuracy < 0.00304771 Ry iteration # 81 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 9.1 total cpu time spent up to now is 89609.6 secs total energy = -2564.69268171 Ry Harris-Foulkes estimate = -2564.70090470 Ry estimated scf accuracy < 0.00063372 Ry iteration # 82 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 4.8 total cpu time spent up to now is 90731.0 secs total energy = -2564.68076749 Ry Harris-Foulkes estimate = -2564.69273634 Ry estimated scf accuracy < 0.00084880 Ry iteration # 83 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 5.3 total cpu time spent up to now is 91957.3 secs total energy = -2564.68186774 Ry Harris-Foulkes estimate = -2564.68086442 Ry estimated scf accuracy < 0.00126974 Ry iteration # 84 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 3.9 negative rho (up, down): 8.800E-05 0.000E+00 total cpu time spent up to now is 92883.8 secs total energy = -2564.45001239 Ry Harris-Foulkes estimate = -2564.68188647 Ry estimated scf accuracy < 0.00114541 Ry iteration # 85 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 11.1 total cpu time spent up to now is 95032.8 secs total energy = -2564.49388898 Ry Harris-Foulkes estimate = -2564.48521415 Ry estimated scf accuracy < 0.03860586 Ry iteration # 86 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 11.4 total cpu time spent up to now is 97182.3 secs total energy = -2564.59167246 Ry Harris-Foulkes estimate = -2564.53578380 Ry estimated scf accuracy < 0.00640144 Ry iteration # 87 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 10.1 total cpu time spent up to now is 98970.7 secs total energy = -2564.70436534 Ry Harris-Foulkes estimate = -2564.59548159 Ry estimated scf accuracy < 0.00720827 Ry iteration # 88 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 10.1 total cpu time spent up to now is 100801.0 secs total energy = -2564.71101832 Ry Harris-Foulkes estimate = -2564.70887550 Ry estimated scf accuracy < 0.00801730 Ry iteration # 89 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 5.0 negative rho (up, down): 1.062E-04 0.000E+00 total cpu time spent up to now is 101970.8 secs total energy = -2564.44093241 Ry Harris-Foulkes estimate = -2564.71115862 Ry estimated scf accuracy < 0.00072228 Ry iteration # 90 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 11.3 total cpu time spent up to now is 104089.2 secs total energy = -2564.67884594 Ry Harris-Foulkes estimate = -2564.48009134 Ry estimated scf accuracy < 0.05598099 Ry iteration # 91 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 10.9 total cpu time spent up to now is 106296.5 secs total energy = -2564.49311395 Ry Harris-Foulkes estimate = -2564.71126324 Ry estimated scf accuracy < 0.02884523 Ry iteration # 92 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 10.2 total cpu time spent up to now is 108396.7 secs total energy = -2564.48589494 Ry Harris-Foulkes estimate = -2564.52397872 Ry estimated scf accuracy < 0.02677627 Ry iteration # 93 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 10.0 total cpu time spent up to now is 110333.2 secs total energy = -2564.65821677 Ry Harris-Foulkes estimate = -2564.52513668 Ry estimated scf accuracy < 0.00972374 Ry iteration # 94 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 10.6 total cpu time spent up to now is 112496.0 secs total energy = -2564.64741373 Ry Harris-Foulkes estimate = -2564.68050725 Ry estimated scf accuracy < 0.00301434 Ry iteration # 95 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 9.6 total cpu time spent up to now is 114006.3 secs total energy = -2564.55414558 Ry Harris-Foulkes estimate = -2564.65089195 Ry estimated scf accuracy < 0.03112648 Ry iteration # 96 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 10.3 total cpu time spent up to now is 115842.8 secs total energy = -2564.67553765 Ry Harris-Foulkes estimate = -2564.56824789 Ry estimated scf accuracy < 0.01399018 Ry iteration # 97 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 10.0 total cpu time spent up to now is 117562.0 secs total energy = -2564.71443553 Ry Harris-Foulkes estimate = -2564.67955310 Ry estimated scf accuracy < 0.01238364 Ry iteration # 98 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 9.5 total cpu time spent up to now is 119064.7 secs total energy = -2564.69676241 Ry Harris-Foulkes estimate = -2564.71920208 Ry estimated scf accuracy < 0.02612618 Ry iteration # 99 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 9.3 total cpu time spent up to now is 120631.1 secs total energy = -2564.73630826 Ry Harris-Foulkes estimate = -2564.70550218 Ry estimated scf accuracy < 0.02476024 Ry iteration #100 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-09, avg # of iterations = 9.9 negative rho (up, down): 3.291E-05 0.000E+00 total cpu time spent up to now is 122273.6 secs total energy = -2564.46085299 Ry Harris-Foulkes estimate = -2564.74095038 Ry estimated scf accuracy < 0.08200197 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Mn3Bi.save init_run : 235.43s CPU 237.49s WALL ( 1 calls) electrons : 121289.43s CPU 122034.40s WALL ( 1 calls) Called by init_run: wfcinit : 230.39s CPU 231.86s WALL ( 1 calls) potinit : 1.03s CPU 1.10s WALL ( 1 calls) Called by electrons: c_bands : 99149.65s CPU 99655.24s WALL ( 100 calls) sum_band : 21776.27s CPU 21941.93s WALL ( 100 calls) v_of_rho : 48.33s CPU 76.40s WALL ( 101 calls) v_h : 4.77s CPU 7.86s WALL ( 101 calls) v_xc : 43.56s CPU 68.53s WALL ( 101 calls) newd : 242.90s CPU 245.72s WALL ( 101 calls) mix_rho : 47.19s CPU 72.08s WALL ( 100 calls) Called by c_bands: init_us_2 : 21.48s CPU 26.92s WALL ( 22512 calls) cegterg : 98358.47s CPU 98861.68s WALL ( 11200 calls) Called by sum_band: sum_band:bec : 286.78s CPU 291.34s WALL ( 11200 calls) addusdens : 122.37s CPU 125.23s WALL ( 100 calls) Called by *egterg: h_psi : 70885.49s CPU 71359.71s WALL ( 60122 calls) s_psi : 2341.43s CPU 2342.11s WALL ( 60122 calls) g_psi : 33.54s CPU 33.60s WALL ( 48810 calls) cdiaghg : 17764.61s CPU 17775.21s WALL ( 60010 calls) cegterg:over : 2883.91s CPU 2886.72s WALL ( 48810 calls) cegterg:upda : 1638.47s CPU 1639.96s WALL ( 48810 calls) cegterg:last : 1022.89s CPU 1023.49s WALL ( 13640 calls) Called by h_psi: h_psi:vloc : 67224.34s CPU 67662.42s WALL ( 60122 calls) h_psi:vnl : 3618.17s CPU 3651.01s WALL ( 60122 calls) add_vuspsi : 1896.73s CPU 1919.79s WALL ( 60122 calls) General routines calbec : 2243.94s CPU 2254.84s WALL ( 71322 calls) fft : 156.51s CPU 262.17s WALL ( 3123 calls) ffts : 13.78s CPU 14.10s WALL ( 804 calls) fftw : 66193.84s CPU 65302.51s WALL (40044088 calls) interpolate : 45.38s CPU 75.73s WALL ( 804 calls) davcio : 0.03s CPU 8.56s WALL ( 130 calls) Parallel routines fft_scatter : 54551.56s CPU 49857.15s WALL (40048015 calls) PWSCF : 1d 9h45m CPU 1d 9h58m WALL This run was terminated on: 14: 4:57 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=