Program PWSCF v.5.4.0 starts on 10Feb2017 at 23: 2:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 41 13 2146 1439 265 Max 54 42 14 2154 1481 270 Sum 1943 1495 483 77421 52571 9619 bravais-lattice index = 14 lattice parameter (alat) = 12.8781 a.u. unit-cell volume = 1248.1076 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 12.878122 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.107079 celldm(5)= -0.107079 celldm(6)= -0.785843 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.785843 0.618426 0.000000 ) a(3) = ( -0.107079 -0.309213 0.944945 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.270714 0.529131 ) b(2) = ( 0.000000 1.617008 0.529131 ) b(3) = ( 0.000000 0.000000 1.058262 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Fe 8.00 55.84500 Fe( 1.00) P 5.00 30.97380 P( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 124 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2645656), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5291312), wk = 0.0069444 k( 4) = ( 0.0000000 0.2695014 0.0881885), wk = 0.0069444 k( 5) = ( 0.0000000 0.2695014 0.3527541), wk = 0.0069444 k( 6) = ( 0.0000000 0.2695014 -0.4409427), wk = 0.0069444 k( 7) = ( 0.0000000 0.2695014 -0.1763771), wk = 0.0069444 k( 8) = ( 0.0000000 0.5390027 0.1763771), wk = 0.0069444 k( 9) = ( 0.0000000 0.5390027 0.4409427), wk = 0.0069444 k( 10) = ( 0.0000000 0.5390027 -0.3527541), wk = 0.0069444 k( 11) = ( 0.0000000 0.5390027 -0.0881885), wk = 0.0069444 k( 12) = ( 0.0000000 -0.8085041 -0.2645656), wk = 0.0069444 k( 13) = ( 0.0000000 -0.8085041 0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.2117857 0.0881885), wk = 0.0069444 k( 15) = ( 0.1666667 0.2117857 0.3527541), wk = 0.0069444 k( 16) = ( 0.1666667 0.2117857 -0.4409427), wk = 0.0069444 k( 17) = ( 0.1666667 0.2117857 -0.1763771), wk = 0.0069444 k( 18) = ( 0.1666667 0.4812871 0.1763771), wk = 0.0069444 k( 19) = ( 0.1666667 0.4812871 0.4409427), wk = 0.0069444 k( 20) = ( 0.1666667 0.4812871 -0.3527541), wk = 0.0069444 k( 21) = ( 0.1666667 0.4812871 -0.0881885), wk = 0.0069444 k( 22) = ( 0.1666667 0.7507885 0.2645656), wk = 0.0138889 k( 23) = ( 0.1666667 0.7507885 0.5291312), wk = 0.0138889 k( 24) = ( 0.1666667 0.7507885 -0.0000000), wk = 0.0138889 k( 25) = ( 0.1666667 -0.5967183 -0.1763771), wk = 0.0069444 k( 26) = ( 0.1666667 -0.5967183 0.0881885), wk = 0.0069444 k( 27) = ( 0.1666667 -0.5967183 -0.7055083), wk = 0.0069444 k( 28) = ( 0.1666667 -0.5967183 -0.4409427), wk = 0.0069444 k( 29) = ( 0.1666667 -0.3272170 -0.0881885), wk = 0.0069444 k( 30) = ( 0.1666667 -0.3272170 0.1763771), wk = 0.0069444 k( 31) = ( 0.1666667 -0.3272170 -0.6173197), wk = 0.0069444 k( 32) = ( 0.1666667 -0.3272170 -0.3527541), wk = 0.0069444 k( 33) = ( 0.1666667 -0.0577156 -0.0000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.0577156 0.2645656), wk = 0.0138889 k( 35) = ( 0.1666667 -0.0577156 -0.5291312), wk = 0.0138889 k( 36) = ( 0.3333333 0.4235715 0.1763771), wk = 0.0069444 k( 37) = ( 0.3333333 0.4235715 0.4409427), wk = 0.0069444 k( 38) = ( 0.3333333 0.4235715 -0.3527541), wk = 0.0069444 k( 39) = ( 0.3333333 0.4235715 -0.0881885), wk = 0.0069444 k( 40) = ( 0.3333333 0.6930729 0.2645656), wk = 0.0138889 k( 41) = ( 0.3333333 0.6930729 0.5291312), wk = 0.0138889 k( 42) = ( 0.3333333 0.6930729 -0.0000000), wk = 0.0138889 k( 43) = ( 0.3333333 0.9625742 0.3527541), wk = 0.0069444 k( 44) = ( 0.3333333 0.9625742 0.6173197), wk = 0.0069444 k( 45) = ( 0.3333333 0.9625742 -0.1763771), wk = 0.0069444 k( 46) = ( 0.3333333 0.9625742 0.0881885), wk = 0.0069444 k( 47) = ( 0.3333333 -0.3849326 -0.0881885), wk = 0.0069444 k( 48) = ( 0.3333333 -0.3849326 0.1763771), wk = 0.0069444 k( 49) = ( 0.3333333 -0.3849326 -0.6173197), wk = 0.0069444 k( 50) = ( 0.3333333 -0.3849326 -0.3527541), wk = 0.0069444 k( 51) = ( 0.3333333 -0.1154312 -0.0000000), wk = 0.0138889 k( 52) = ( 0.3333333 -0.1154312 0.2645656), wk = 0.0138889 k( 53) = ( 0.3333333 -0.1154312 -0.5291312), wk = 0.0138889 k( 54) = ( 0.3333333 0.1540701 0.0881885), wk = 0.0069444 k( 55) = ( 0.3333333 0.1540701 0.3527541), wk = 0.0069444 k( 56) = ( 0.3333333 0.1540701 -0.4409427), wk = 0.0069444 k( 57) = ( 0.3333333 0.1540701 -0.1763771), wk = 0.0069444 k( 58) = ( -0.5000000 -0.6353572 -0.2645656), wk = 0.0069444 k( 59) = ( -0.5000000 -0.6353572 0.0000000), wk = 0.0138889 k( 60) = ( -0.5000000 -0.3658559 -0.1763771), wk = 0.0069444 k( 61) = ( -0.5000000 -0.3658559 0.0881885), wk = 0.0069444 k( 62) = ( -0.5000000 -0.3658559 -0.7055083), wk = 0.0069444 k( 63) = ( -0.5000000 -0.3658559 -0.4409427), wk = 0.0069444 k( 64) = ( -0.5000000 -0.0963545 -0.0881885), wk = 0.0069444 k( 65) = ( -0.5000000 -0.0963545 0.1763771), wk = 0.0069444 k( 66) = ( -0.5000000 -0.0963545 -0.6173197), wk = 0.0069444 k( 67) = ( -0.5000000 -0.0963545 -0.3527541), wk = 0.0069444 k( 68) = ( -0.5000000 -1.4438613 -0.5291312), wk = 0.0069444 k( 69) = ( -0.5000000 -1.4438613 -0.2645656), wk = 0.0138889 k( 70) = ( -0.5000000 -1.4438613 -1.0582624), wk = 0.0069444 k( 71) = ( 0.0000000 -0.2695014 0.0881885), wk = 0.0069444 k( 72) = ( 0.0000000 -0.2695014 0.3527541), wk = 0.0069444 k( 73) = ( 0.0000000 -0.2695014 -0.4409427), wk = 0.0069444 k( 74) = ( 0.0000000 -0.2695014 -0.1763771), wk = 0.0069444 k( 75) = ( 0.0000000 -0.5390027 0.1763771), wk = 0.0069444 k( 76) = ( 0.0000000 -0.5390027 0.4409427), wk = 0.0069444 k( 77) = ( 0.0000000 -0.5390027 -0.3527541), wk = 0.0069444 k( 78) = ( 0.0000000 -0.5390027 -0.0881885), wk = 0.0069444 k( 79) = ( 0.0000000 0.8085041 -0.2645656), wk = 0.0069444 k( 80) = ( -0.1666667 -0.2117857 0.0881885), wk = 0.0069444 k( 81) = ( -0.1666667 -0.2117857 0.3527541), wk = 0.0069444 k( 82) = ( -0.1666667 -0.2117857 -0.4409427), wk = 0.0069444 k( 83) = ( -0.1666667 -0.2117857 -0.1763771), wk = 0.0069444 k( 84) = ( -0.1666667 -0.4812871 0.1763771), wk = 0.0069444 k( 85) = ( -0.1666667 -0.4812871 0.4409427), wk = 0.0069444 k( 86) = ( -0.1666667 -0.4812871 -0.3527541), wk = 0.0069444 k( 87) = ( -0.1666667 -0.4812871 -0.0881885), wk = 0.0069444 k( 88) = ( -0.1666667 -0.7507885 0.2645656), wk = 0.0138889 k( 89) = ( -0.1666667 0.5967183 -0.1763771), wk = 0.0069444 k( 90) = ( -0.1666667 0.5967183 0.0881885), wk = 0.0069444 k( 91) = ( -0.1666667 0.5967183 -0.7055083), wk = 0.0069444 k( 92) = ( -0.1666667 0.5967183 -0.4409427), wk = 0.0069444 k( 93) = ( -0.1666667 0.3272170 -0.0881885), wk = 0.0069444 k( 94) = ( -0.1666667 0.3272170 0.1763771), wk = 0.0069444 k( 95) = ( -0.1666667 0.3272170 -0.6173197), wk = 0.0069444 k( 96) = ( -0.1666667 0.3272170 -0.3527541), wk = 0.0069444 k( 97) = ( -0.1666667 0.0577156 0.2645656), wk = 0.0138889 k( 98) = ( -0.3333333 -0.4235715 0.1763771), wk = 0.0069444 k( 99) = ( -0.3333333 -0.4235715 0.4409427), wk = 0.0069444 k( 100) = ( -0.3333333 -0.4235715 -0.3527541), wk = 0.0069444 k( 101) = ( -0.3333333 -0.4235715 -0.0881885), wk = 0.0069444 k( 102) = ( -0.3333333 -0.6930729 0.2645656), wk = 0.0138889 k( 103) = ( -0.3333333 -0.9625742 0.3527541), wk = 0.0069444 k( 104) = ( -0.3333333 -0.9625742 0.6173197), wk = 0.0069444 k( 105) = ( -0.3333333 -0.9625742 -0.1763771), wk = 0.0069444 k( 106) = ( -0.3333333 -0.9625742 0.0881885), wk = 0.0069444 k( 107) = ( -0.3333333 0.3849326 -0.0881885), wk = 0.0069444 k( 108) = ( -0.3333333 0.3849326 0.1763771), wk = 0.0069444 k( 109) = ( -0.3333333 0.3849326 -0.6173197), wk = 0.0069444 k( 110) = ( -0.3333333 0.3849326 -0.3527541), wk = 0.0069444 k( 111) = ( -0.3333333 0.1154312 0.2645656), wk = 0.0138889 k( 112) = ( -0.3333333 -0.1540701 0.0881885), wk = 0.0069444 k( 113) = ( -0.3333333 -0.1540701 0.3527541), wk = 0.0069444 k( 114) = ( -0.3333333 -0.1540701 -0.4409427), wk = 0.0069444 k( 115) = ( -0.3333333 -0.1540701 -0.1763771), wk = 0.0069444 k( 116) = ( 0.5000000 0.6353572 -0.2645656), wk = 0.0069444 k( 117) = ( 0.5000000 0.3658559 -0.1763771), wk = 0.0069444 k( 118) = ( 0.5000000 0.3658559 0.0881885), wk = 0.0069444 k( 119) = ( 0.5000000 0.3658559 -0.7055083), wk = 0.0069444 k( 120) = ( 0.5000000 0.3658559 -0.4409427), wk = 0.0069444 k( 121) = ( 0.5000000 0.0963545 -0.0881885), wk = 0.0069444 k( 122) = ( 0.5000000 0.0963545 0.1763771), wk = 0.0069444 k( 123) = ( 0.5000000 0.0963545 -0.6173197), wk = 0.0069444 k( 124) = ( 0.5000000 0.0963545 -0.3527541), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0069444 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0069444 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0069444 k( 7) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0069444 k( 8) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0069444 k( 9) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0069444 k( 10) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0069444 k( 11) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0069444 k( 12) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0069444 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 14) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0069444 k( 15) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0069444 k( 16) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0069444 k( 17) = ( 0.1666667 0.0000000 -0.2500000), wk = 0.0069444 k( 18) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0069444 k( 19) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0069444 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0069444 k( 21) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0069444 k( 22) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0138889 k( 24) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0138889 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0069444 k( 26) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0069444 k( 27) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0069444 k( 28) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0069444 k( 29) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0069444 k( 30) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0069444 k( 31) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0069444 k( 32) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0069444 k( 33) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0138889 k( 35) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 36) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0069444 k( 37) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0069444 k( 38) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0069444 k( 39) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0069444 k( 40) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0138889 k( 41) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0138889 k( 42) = ( 0.3333333 0.1666667 -0.2500000), wk = 0.0138889 k( 43) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0069444 k( 44) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0069444 k( 45) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0069444 k( 46) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0069444 k( 47) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0069444 k( 48) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0069444 k( 49) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0069444 k( 50) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0069444 k( 51) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0138889 k( 52) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0138889 k( 53) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 54) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0069444 k( 55) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0069444 k( 56) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0069444 k( 57) = ( 0.3333333 -0.1666667 -0.2500000), wk = 0.0069444 k( 58) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0069444 k( 59) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0138889 k( 60) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0069444 k( 61) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0069444 k( 62) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0069444 k( 63) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0069444 k( 64) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0069444 k( 65) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0069444 k( 66) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0069444 k( 67) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0069444 k( 68) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 69) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 70) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 71) = ( 0.0000000 -0.1666667 0.1666667), wk = 0.0069444 k( 72) = ( 0.0000000 -0.1666667 0.4166667), wk = 0.0069444 k( 73) = ( 0.0000000 -0.1666667 -0.3333333), wk = 0.0069444 k( 74) = ( 0.0000000 -0.1666667 -0.0833333), wk = 0.0069444 k( 75) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0069444 k( 76) = ( 0.0000000 -0.3333333 0.5833333), wk = 0.0069444 k( 77) = ( 0.0000000 -0.3333333 -0.1666667), wk = 0.0069444 k( 78) = ( 0.0000000 -0.3333333 0.0833333), wk = 0.0069444 k( 79) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0069444 k( 80) = ( -0.1666667 -0.0000000 0.1666667), wk = 0.0069444 k( 81) = ( -0.1666667 -0.0000000 0.4166667), wk = 0.0069444 k( 82) = ( -0.1666667 -0.0000000 -0.3333333), wk = 0.0069444 k( 83) = ( -0.1666667 -0.0000000 -0.0833333), wk = 0.0069444 k( 84) = ( -0.1666667 -0.1666667 0.3333333), wk = 0.0069444 k( 85) = ( -0.1666667 -0.1666667 0.5833333), wk = 0.0069444 k( 86) = ( -0.1666667 -0.1666667 -0.1666667), wk = 0.0069444 k( 87) = ( -0.1666667 -0.1666667 0.0833333), wk = 0.0069444 k( 88) = ( -0.1666667 -0.3333333 0.5000000), wk = 0.0138889 k( 89) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.0069444 k( 90) = ( -0.1666667 0.5000000 -0.0833333), wk = 0.0069444 k( 91) = ( -0.1666667 0.5000000 -0.8333333), wk = 0.0069444 k( 92) = ( -0.1666667 0.5000000 -0.5833333), wk = 0.0069444 k( 93) = ( -0.1666667 0.3333333 -0.1666667), wk = 0.0069444 k( 94) = ( -0.1666667 0.3333333 0.0833333), wk = 0.0069444 k( 95) = ( -0.1666667 0.3333333 -0.6666667), wk = 0.0069444 k( 96) = ( -0.1666667 0.3333333 -0.4166667), wk = 0.0069444 k( 97) = ( -0.1666667 0.1666667 0.2500000), wk = 0.0138889 k( 98) = ( -0.3333333 -0.0000000 0.3333333), wk = 0.0069444 k( 99) = ( -0.3333333 -0.0000000 0.5833333), wk = 0.0069444 k( 100) = ( -0.3333333 -0.0000000 -0.1666667), wk = 0.0069444 k( 101) = ( -0.3333333 -0.0000000 0.0833333), wk = 0.0069444 k( 102) = ( -0.3333333 -0.1666667 0.5000000), wk = 0.0138889 k( 103) = ( -0.3333333 -0.3333333 0.6666667), wk = 0.0069444 k( 104) = ( -0.3333333 -0.3333333 0.9166667), wk = 0.0069444 k( 105) = ( -0.3333333 -0.3333333 0.1666667), wk = 0.0069444 k( 106) = ( -0.3333333 -0.3333333 0.4166667), wk = 0.0069444 k( 107) = ( -0.3333333 0.5000000 -0.1666667), wk = 0.0069444 k( 108) = ( -0.3333333 0.5000000 0.0833333), wk = 0.0069444 k( 109) = ( -0.3333333 0.5000000 -0.6666667), wk = 0.0069444 k( 110) = ( -0.3333333 0.5000000 -0.4166667), wk = 0.0069444 k( 111) = ( -0.3333333 0.3333333 0.2500000), wk = 0.0138889 k( 112) = ( -0.3333333 0.1666667 0.1666667), wk = 0.0069444 k( 113) = ( -0.3333333 0.1666667 0.4166667), wk = 0.0069444 k( 114) = ( -0.3333333 0.1666667 -0.3333333), wk = 0.0069444 k( 115) = ( -0.3333333 0.1666667 -0.0833333), wk = 0.0069444 k( 116) = ( 0.5000000 0.0000000 -0.5000000), wk = 0.0069444 k( 117) = ( 0.5000000 -0.1666667 -0.3333333), wk = 0.0069444 k( 118) = ( 0.5000000 -0.1666667 -0.0833333), wk = 0.0069444 k( 119) = ( 0.5000000 -0.1666667 -0.8333333), wk = 0.0069444 k( 120) = ( 0.5000000 -0.1666667 -0.5833333), wk = 0.0069444 k( 121) = ( 0.5000000 -0.3333333 -0.1666667), wk = 0.0069444 k( 122) = ( 0.5000000 -0.3333333 0.0833333), wk = 0.0069444 k( 123) = ( 0.5000000 -0.3333333 -0.6666667), wk = 0.0069444 k( 124) = ( 0.5000000 -0.3333333 -0.4166667), wk = 0.0069444 Dense grid: 77421 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 52571 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.82 Mb ( 386, 140) NL pseudopotentials 1.60 Mb ( 193, 544) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2147) G-vector shells 0.01 Mb ( 926) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.30 Mb ( 386, 560) Each subspace H/S matrix 0.30 Mb ( 140, 140) Each matrix 2.32 Mb ( 544, 2, 140) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 115.99294, renormalised to 116.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 52.9 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.77E-04, avg # of iterations = 2.0 total cpu time spent up to now is 228.6 secs total energy = -790.49005615 Ry Harris-Foulkes estimate = -791.41787811 Ry estimated scf accuracy < 1.17849595 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.0 total cpu time spent up to now is 378.0 secs total energy = -788.28236316 Ry Harris-Foulkes estimate = -794.98351122 Ry estimated scf accuracy < 53.28657338 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.1 total cpu time spent up to now is 528.5 secs total energy = -789.55127625 Ry Harris-Foulkes estimate = -792.86792748 Ry estimated scf accuracy < 48.42996636 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 4.5 total cpu time spent up to now is 678.4 secs total energy = -790.99916143 Ry Harris-Foulkes estimate = -791.34830437 Ry estimated scf accuracy < 7.81210893 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 1.2 total cpu time spent up to now is 754.9 secs total energy = -791.10308699 Ry Harris-Foulkes estimate = -791.26868302 Ry estimated scf accuracy < 3.77303428 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 1.0 total cpu time spent up to now is 830.4 secs total energy = -791.15504013 Ry Harris-Foulkes estimate = -791.20587554 Ry estimated scf accuracy < 1.12116032 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-04, avg # of iterations = 1.0 total cpu time spent up to now is 906.1 secs total energy = -791.18296472 Ry Harris-Foulkes estimate = -791.19238070 Ry estimated scf accuracy < 0.17956853 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 1.3 total cpu time spent up to now is 984.2 secs total energy = -791.18398219 Ry Harris-Foulkes estimate = -791.19193937 Ry estimated scf accuracy < 0.14659655 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 1.2 total cpu time spent up to now is 1060.9 secs total energy = -791.18771449 Ry Harris-Foulkes estimate = -791.19152799 Ry estimated scf accuracy < 0.08140956 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-05, avg # of iterations = 4.3 total cpu time spent up to now is 1151.3 secs total energy = -791.17983091 Ry Harris-Foulkes estimate = -791.20316724 Ry estimated scf accuracy < 0.53920078 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1227.2 secs total energy = -791.18885298 Ry Harris-Foulkes estimate = -791.19263024 Ry estimated scf accuracy < 0.08654750 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1303.8 secs total energy = -791.19046135 Ry Harris-Foulkes estimate = -791.19165544 Ry estimated scf accuracy < 0.02132149 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 4.6 total cpu time spent up to now is 1395.4 secs total energy = -791.18698628 Ry Harris-Foulkes estimate = -791.19378523 Ry estimated scf accuracy < 0.08845634 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 4.0 total cpu time spent up to now is 1512.0 secs total energy = -791.17933914 Ry Harris-Foulkes estimate = -791.20406712 Ry estimated scf accuracy < 0.49807798 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 3.9 total cpu time spent up to now is 1626.5 secs total energy = -791.18689261 Ry Harris-Foulkes estimate = -791.19648491 Ry estimated scf accuracy < 0.23626229 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1703.3 secs total energy = -791.19070887 Ry Harris-Foulkes estimate = -791.19186684 Ry estimated scf accuracy < 0.02868283 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1779.3 secs total energy = -791.19127325 Ry Harris-Foulkes estimate = -791.19169379 Ry estimated scf accuracy < 0.01004451 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.66E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1855.5 secs total energy = -791.19146124 Ry Harris-Foulkes estimate = -791.19174047 Ry estimated scf accuracy < 0.00590154 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-06, avg # of iterations = 1.1 total cpu time spent up to now is 1932.4 secs total energy = -791.19142806 Ry Harris-Foulkes estimate = -791.19186580 Ry estimated scf accuracy < 0.00784697 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-06, avg # of iterations = 1.0 total cpu time spent up to now is 2008.3 secs total energy = -791.19091020 Ry Harris-Foulkes estimate = -791.19187740 Ry estimated scf accuracy < 0.00766741 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-06, avg # of iterations = 4.3 total cpu time spent up to now is 2151.7 secs total energy = -791.17890396 Ry Harris-Foulkes estimate = -791.20493122 Ry estimated scf accuracy < 0.59392326 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-06, avg # of iterations = 4.3 total cpu time spent up to now is 2302.7 secs total energy = -791.18409065 Ry Harris-Foulkes estimate = -791.19980539 Ry estimated scf accuracy < 0.44567252 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-06, avg # of iterations = 4.1 total cpu time spent up to now is 2416.4 secs total energy = -791.19156314 Ry Harris-Foulkes estimate = -791.19183010 Ry estimated scf accuracy < 0.00271654 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 4.2 total cpu time spent up to now is 2531.7 secs total energy = -791.18931378 Ry Harris-Foulkes estimate = -791.19425107 Ry estimated scf accuracy < 0.11833974 Ry iteration # 25 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 4.3 total cpu time spent up to now is 2647.5 secs total energy = -791.19129449 Ry Harris-Foulkes estimate = -791.19227450 Ry estimated scf accuracy < 0.02149169 Ry iteration # 26 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 2.2 total cpu time spent up to now is 2731.3 secs total energy = -791.19084548 Ry Harris-Foulkes estimate = -791.19240189 Ry estimated scf accuracy < 0.03375956 Ry iteration # 27 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 4.2 total cpu time spent up to now is 2865.5 secs total energy = -791.18628087 Ry Harris-Foulkes estimate = -791.19690029 Ry estimated scf accuracy < 0.27950855 Ry iteration # 28 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 4.3 total cpu time spent up to now is 3021.0 secs total energy = -791.18112293 Ry Harris-Foulkes estimate = -791.20234908 Ry estimated scf accuracy < 0.57007663 Ry iteration # 29 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 4.4 total cpu time spent up to now is 3171.6 secs total energy = -791.18115055 Ry Harris-Foulkes estimate = -791.20238987 Ry estimated scf accuracy < 0.51878512 Ry iteration # 30 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 4.4 total cpu time spent up to now is 3323.6 secs total energy = -791.18362484 Ry Harris-Foulkes estimate = -791.20016531 Ry estimated scf accuracy < 0.40177661 Ry iteration # 31 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 4.2 total cpu time spent up to now is 3472.9 secs total energy = -791.19167568 Ry Harris-Foulkes estimate = -791.19183132 Ry estimated scf accuracy < 0.00150396 Ry iteration # 32 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 1.0 total cpu time spent up to now is 3549.2 secs total energy = -791.19124753 Ry Harris-Foulkes estimate = -791.19191385 Ry estimated scf accuracy < 0.00563178 Ry iteration # 33 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 4.2 total cpu time spent up to now is 3699.2 secs total energy = -791.18272297 Ry Harris-Foulkes estimate = -791.20128320 Ry estimated scf accuracy < 0.50106182 Ry iteration # 34 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 4.3 total cpu time spent up to now is 3859.4 secs total energy = -791.19136880 Ry Harris-Foulkes estimate = -791.19201752 Ry estimated scf accuracy < 0.00855428 Ry iteration # 35 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 3.6 total cpu time spent up to now is 3971.2 secs total energy = -791.19059496 Ry Harris-Foulkes estimate = -791.19286905 Ry estimated scf accuracy < 0.04282379 Ry iteration # 36 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 4.1 total cpu time spent up to now is 4092.7 secs total energy = -791.19074292 Ry Harris-Foulkes estimate = -791.19276928 Ry estimated scf accuracy < 0.04976756 Ry iteration # 37 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 3.6 total cpu time spent up to now is 4193.4 secs total energy = -791.19144749 Ry Harris-Foulkes estimate = -791.19206651 Ry estimated scf accuracy < 0.01511621 Ry iteration # 38 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 2.0 total cpu time spent up to now is 4274.8 secs total energy = -791.19150239 Ry Harris-Foulkes estimate = -791.19200760 Ry estimated scf accuracy < 0.01198981 Ry iteration # 39 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 1.1 total cpu time spent up to now is 4351.2 secs total energy = -791.19165853 Ry Harris-Foulkes estimate = -791.19185752 Ry estimated scf accuracy < 0.00422398 Ry iteration # 40 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 1.0 total cpu time spent up to now is 4427.0 secs total energy = -791.19141974 Ry Harris-Foulkes estimate = -791.19189797 Ry estimated scf accuracy < 0.00580383 Ry iteration # 41 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 4.1 total cpu time spent up to now is 4560.1 secs total energy = -791.18876893 Ry Harris-Foulkes estimate = -791.19453200 Ry estimated scf accuracy < 0.13630816 Ry iteration # 42 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 4.2 total cpu time spent up to now is 4697.8 secs total energy = -791.19034826 Ry Harris-Foulkes estimate = -791.19305540 Ry estimated scf accuracy < 0.05162772 Ry iteration # 43 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 4.1 total cpu time spent up to now is 4823.0 secs total energy = -791.19016786 Ry Harris-Foulkes estimate = -791.19316166 Ry estimated scf accuracy < 0.07637636 Ry iteration # 44 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 4.3 total cpu time spent up to now is 4981.8 secs total energy = -791.18588381 Ry Harris-Foulkes estimate = -791.19776060 Ry estimated scf accuracy < 0.28793060 Ry iteration # 45 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 4.3 total cpu time spent up to now is 5134.6 secs total energy = -791.19131813 Ry Harris-Foulkes estimate = -791.19221757 Ry estimated scf accuracy < 0.01805610 Ry iteration # 46 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 3.3 total cpu time spent up to now is 5234.0 secs total energy = -791.19106933 Ry Harris-Foulkes estimate = -791.19240537 Ry estimated scf accuracy < 0.03271492 Ry iteration # 47 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 4.1 total cpu time spent up to now is 5352.2 secs total energy = -791.18996138 Ry Harris-Foulkes estimate = -791.19342727 Ry estimated scf accuracy < 0.09044449 Ry iteration # 48 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 4.1 total cpu time spent up to now is 5493.2 secs total energy = -791.18790920 Ry Harris-Foulkes estimate = -791.19490707 Ry estimated scf accuracy < 0.16726114 Ry iteration # 49 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 4.8 total cpu time spent up to now is 5653.5 secs total energy = -791.16924051 Ry Harris-Foulkes estimate = -791.21077869 Ry estimated scf accuracy < 0.90931084 Ry iteration # 50 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 5.4 total cpu time spent up to now is 5831.8 secs total energy = -791.10078115 Ry Harris-Foulkes estimate = -791.29051293 Ry estimated scf accuracy < 4.93912538 Ry iteration # 51 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 5.2 total cpu time spent up to now is 6008.8 secs total energy = -791.18136517 Ry Harris-Foulkes estimate = -791.20218681 Ry estimated scf accuracy < 0.52288434 Ry iteration # 52 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 4.4 total cpu time spent up to now is 6166.1 secs total energy = -791.18430930 Ry Harris-Foulkes estimate = -791.19871992 Ry estimated scf accuracy < 0.29427507 Ry iteration # 53 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 4.7 total cpu time spent up to now is 6328.2 secs total energy = -791.17468712 Ry Harris-Foulkes estimate = -791.20916067 Ry estimated scf accuracy < 0.97516164 Ry iteration # 54 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 4.8 total cpu time spent up to now is 6487.9 secs total energy = -791.18245911 Ry Harris-Foulkes estimate = -791.19737583 Ry estimated scf accuracy < 0.27792102 Ry iteration # 55 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 5.1 total cpu time spent up to now is 6663.9 secs total energy = -791.09792352 Ry Harris-Foulkes estimate = -791.27551682 Ry estimated scf accuracy < 3.61807391 Ry iteration # 56 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 6.6 total cpu time spent up to now is 6863.4 secs total energy = -790.89527882 Ry Harris-Foulkes estimate = -791.50898358 Ry estimated scf accuracy < 14.39610228 Ry iteration # 57 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 6.3 total cpu time spent up to now is 7072.0 secs total energy = -790.78347861 Ry Harris-Foulkes estimate = -791.69370086 Ry estimated scf accuracy < 20.21600929 Ry iteration # 58 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 7.3 total cpu time spent up to now is 7286.3 secs total energy = -790.82384668 Ry Harris-Foulkes estimate = -791.69703817 Ry estimated scf accuracy < 17.21218954 Ry iteration # 59 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 6.9 total cpu time spent up to now is 7499.6 secs total energy = -791.04079040 Ry Harris-Foulkes estimate = -791.36144208 Ry estimated scf accuracy < 7.30159793 Ry iteration # 60 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 5.6 total cpu time spent up to now is 7687.3 secs total energy = -791.15518969 Ry Harris-Foulkes estimate = -791.21696377 Ry estimated scf accuracy < 1.29708420 Ry iteration # 61 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 6.1 total cpu time spent up to now is 7881.2 secs total energy = -790.95683972 Ry Harris-Foulkes estimate = -791.43655377 Ry estimated scf accuracy < 9.11186498 Ry iteration # 62 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 7.1 total cpu time spent up to now is 8099.8 secs total energy = -790.63131731 Ry Harris-Foulkes estimate = -791.92537910 Ry estimated scf accuracy < 24.28749133 Ry iteration # 63 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.30E-06, avg # of iterations = 8.1 total cpu time spent up to now is 8332.1 secs total energy = -790.48498321 Ry Harris-Foulkes estimate = -791.77378760 Ry estimated scf accuracy < 22.01260136 Ry iteration # 64 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 8.4 total cpu time spent up to now is 8598.8 secs total energy = -789.34783354 Ry Harris-Foulkes estimate = -795.04825713 Ry estimated scf accuracy < 66.71036303 Ry iteration # 65 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 8.0 total cpu time spent up to now is 8857.7 secs total energy = -790.21477489 Ry Harris-Foulkes estimate = -792.49261866 Ry estimated scf accuracy < 39.12211103 Ry iteration # 66 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 7.0 total cpu time spent up to now is 9093.3 secs total energy = -790.71685134 Ry Harris-Foulkes estimate = -791.77158888 Ry estimated scf accuracy < 23.31429942 Ry iteration # 67 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 6.3 total cpu time spent up to now is 9300.2 secs total energy = -790.91342792 Ry Harris-Foulkes estimate = -791.47957249 Ry estimated scf accuracy < 13.79095752 Ry iteration # 68 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 6.8 total cpu time spent up to now is 9502.9 secs total energy = -790.81751711 Ry Harris-Foulkes estimate = -791.63295807 Ry estimated scf accuracy < 16.20268573 Ry iteration # 69 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 8.4 total cpu time spent up to now is 9747.8 secs total energy = -789.03595979 Ry Harris-Foulkes estimate = -792.59035441 Ry estimated scf accuracy < 39.85901376 Ry iteration # 70 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.30E-06, avg # of iterations = 15.0 total cpu time spent up to now is 10056.3 secs total energy = -786.44184865 Ry Harris-Foulkes estimate = -805.53039396 Ry estimated scf accuracy < 183.56677811 Ry iteration # 71 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 14.2 total cpu time spent up to now is 10418.6 secs total energy = -788.62008461 Ry Harris-Foulkes estimate = -797.87842111 Ry estimated scf accuracy < 96.94211538 Ry iteration # 72 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.30E-06, avg # of iterations = 12.5 total cpu time spent up to now is 10692.1 secs total energy = -789.53482180 Ry Harris-Foulkes estimate = -793.58876084 Ry estimated scf accuracy < 51.16413974 Ry iteration # 73 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 9.0 total cpu time spent up to now is 10946.8 secs total energy = -788.74201640 Ry Harris-Foulkes estimate = -795.62453240 Ry estimated scf accuracy < 103.96038606 Ry iteration # 74 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.30E-06, avg # of iterations = 10.2 total cpu time spent up to now is 11207.1 secs total energy = -790.88049955 Ry Harris-Foulkes estimate = -791.69839926 Ry estimated scf accuracy < 16.57183402 Ry iteration # 75 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 8.1 total cpu time spent up to now is 11457.3 secs total energy = -789.51280835 Ry Harris-Foulkes estimate = -792.87654875 Ry estimated scf accuracy < 50.04803402 Ry iteration # 76 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 8.0 total cpu time spent up to now is 11711.5 secs total energy = -786.84423666 Ry Harris-Foulkes estimate = -799.21486242 Ry estimated scf accuracy < 128.77246760 Ry iteration # 77 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.30E-06, avg # of iterations = 14.7 total cpu time spent up to now is 12038.2 secs total energy = -784.45303384 Ry Harris-Foulkes estimate = -806.86153490 Ry estimated scf accuracy < 189.27469945 Ry iteration # 78 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 13.3 total cpu time spent up to now is 12385.9 secs total energy = -788.22447114 Ry Harris-Foulkes estimate = -804.11318094 Ry estimated scf accuracy < 112.76808195 Ry iteration # 79 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 14.2 total cpu time spent up to now is 12717.6 secs total energy = -787.99454193 Ry Harris-Foulkes estimate = -801.65461736 Ry estimated scf accuracy < 122.31717860 Ry iteration # 80 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.30E-06, avg # of iterations = 13.8 total cpu time spent up to now is 13018.1 secs total energy = -791.17852217 Ry Harris-Foulkes estimate = -791.81518705 Ry estimated scf accuracy < 18.37401150 Ry iteration # 81 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.30E-06, avg # of iterations = 6.9 total cpu time spent up to now is 13229.2 secs total energy = -790.63524699 Ry Harris-Foulkes estimate = -791.70940891 Ry estimated scf accuracy < 16.03102713 Ry iteration # 82 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 8.4 total cpu time spent up to now is 13489.1 secs total energy = -788.31925487 Ry Harris-Foulkes estimate = -797.39190272 Ry estimated scf accuracy < 92.14526592 Ry iteration # 83 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 8.0 total cpu time spent up to now is 13749.9 secs total energy = -785.41561539 Ry Harris-Foulkes estimate = -796.46335697 Ry estimated scf accuracy < 124.77132269 Ry iteration # 84 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 13.8 total cpu time spent up to now is 14068.3 secs total energy = -787.12975707 Ry Harris-Foulkes estimate = -811.77011524 Ry estimated scf accuracy < 154.92717426 Ry iteration # 85 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 13.1 total cpu time spent up to now is 14409.0 secs total energy = -788.18136977 Ry Harris-Foulkes estimate = -801.14444442 Ry estimated scf accuracy < 115.01823835 Ry iteration # 86 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.30E-06, avg # of iterations = 11.8 total cpu time spent up to now is 14692.0 secs total energy = -791.09328867 Ry Harris-Foulkes estimate = -792.67741249 Ry estimated scf accuracy < 35.45799677 Ry iteration # 87 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 7.1 total cpu time spent up to now is 14917.8 secs total energy = -790.87040710 Ry Harris-Foulkes estimate = -792.19282779 Ry estimated scf accuracy < 26.14363522 Ry iteration # 88 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.30E-06, avg # of iterations = 9.7 total cpu time spent up to now is 15187.2 secs total energy = -790.39832352 Ry Harris-Foulkes estimate = -792.62670033 Ry estimated scf accuracy < 41.64326475 Ry iteration # 89 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 7.1 total cpu time spent up to now is 15421.9 secs total energy = -790.16819213 Ry Harris-Foulkes estimate = -791.78441408 Ry estimated scf accuracy < 20.21619390 Ry iteration # 90 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 8.0 total cpu time spent up to now is 15676.7 secs total energy = -784.68309562 Ry Harris-Foulkes estimate = -799.83731140 Ry estimated scf accuracy < 119.83882751 Ry iteration # 91 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 14.7 total cpu time spent up to now is 16007.5 secs total energy = -787.57437368 Ry Harris-Foulkes estimate = -817.22868497 Ry estimated scf accuracy < 180.20262177 Ry iteration # 92 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 13.2 total cpu time spent up to now is 16357.4 secs total energy = -789.69992506 Ry Harris-Foulkes estimate = -795.29983597 Ry estimated scf accuracy < 77.78170752 Ry iteration # 93 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.30E-06, avg # of iterations = 13.5 total cpu time spent up to now is 16644.2 secs total energy = -786.02956577 Ry Harris-Foulkes estimate = -802.57540910 Ry estimated scf accuracy < 175.79447092 Ry iteration # 94 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 14.5 total cpu time spent up to now is 17014.8 secs total energy = -789.11596116 Ry Harris-Foulkes estimate = -796.69916186 Ry estimated scf accuracy < 92.69121625 Ry iteration # 95 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.30E-06, avg # of iterations = 12.1 total cpu time spent up to now is 17280.7 secs total energy = -791.19123048 Ry Harris-Foulkes estimate = -792.29994705 Ry estimated scf accuracy < 28.33615771 Ry iteration # 96 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 6.6 total cpu time spent up to now is 17491.6 secs total energy = -790.60339499 Ry Harris-Foulkes estimate = -791.84242109 Ry estimated scf accuracy < 20.13655681 Ry iteration # 97 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 8.0 total cpu time spent up to now is 17744.8 secs total energy = -787.58148062 Ry Harris-Foulkes estimate = -798.15488265 Ry estimated scf accuracy < 101.63479257 Ry iteration # 98 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.30E-06, avg # of iterations = 15.4 total cpu time spent up to now is 18071.2 secs total energy = -783.82451577 Ry Harris-Foulkes estimate = -797.82458305 Ry estimated scf accuracy < 116.69144915 Ry iteration # 99 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.30E-06, avg # of iterations = 16.7 total cpu time spent up to now is 18389.3 secs total energy = -785.43443011 Ry Harris-Foulkes estimate = -820.16242734 Ry estimated scf accuracy < 221.49904230 Ry iteration #100 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 13.5 total cpu time spent up to now is 18750.4 secs total energy = -789.32622986 Ry Harris-Foulkes estimate = -796.79537607 Ry estimated scf accuracy < 96.82849271 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Fe3P.save init_run : 81.21s CPU 50.66s WALL ( 1 calls) electrons : 25724.43s CPU 18697.66s WALL ( 1 calls) Called by init_run: wfcinit : 79.64s CPU 49.80s WALL ( 1 calls) potinit : 0.14s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 22313.76s CPU 16937.79s WALL ( 101 calls) sum_band : 3335.01s CPU 1717.37s WALL ( 101 calls) v_of_rho : 1.70s CPU 0.88s WALL ( 101 calls) v_h : 0.08s CPU 0.04s WALL ( 101 calls) v_xc : 1.63s CPU 0.84s WALL ( 101 calls) newd : 68.99s CPU 37.34s WALL ( 101 calls) mix_rho : 1.32s CPU 0.72s WALL ( 101 calls) Called by c_bands: init_us_2 : 44.13s CPU 23.24s WALL ( 25172 calls) cegterg : 21540.83s CPU 16540.95s WALL ( 12524 calls) Called by sum_band: sum_band:bec : 790.49s CPU 400.99s WALL ( 12524 calls) addusdens : 11.92s CPU 7.68s WALL ( 101 calls) Called by *egterg: h_psi : 12763.88s CPU 8416.79s WALL ( 91647 calls) s_psi : 2150.20s CPU 1760.30s WALL ( 91647 calls) g_psi : 18.77s CPU 16.66s WALL ( 78999 calls) cdiaghg : 4400.22s CPU 4352.92s WALL ( 91399 calls) cegterg:over : 765.95s CPU 763.97s WALL ( 78999 calls) cegterg:upda : 660.75s CPU 582.37s WALL ( 78999 calls) cegterg:last : 380.40s CPU 379.36s WALL ( 22689 calls) cdiaghg:chol : 275.02s CPU 278.07s WALL ( 91399 calls) cdiaghg:inve : 211.69s CPU 211.49s WALL ( 91399 calls) cdiaghg:para : 396.08s CPU 396.81s WALL ( 182798 calls) Called by h_psi: h_psi:vloc : 9363.43s CPU 5758.61s WALL ( 91647 calls) h_psi:vnl : 3375.98s CPU 2639.48s WALL ( 91647 calls) add_vuspsi : 1926.21s CPU 1491.49s WALL ( 91647 calls) General routines calbec : 1996.12s CPU 1426.69s WALL ( 104171 calls) fft : 2.48s CPU 1.31s WALL ( 3133 calls) ffts : 0.67s CPU 0.33s WALL ( 808 calls) fftw : 10644.05s CPU 6301.00s WALL (38141516 calls) interpolate : 1.11s CPU 0.59s WALL ( 808 calls) davcio : 0.07s CPU 1.61s WALL ( 142 calls) Parallel routines fft_scatter : 3038.58s CPU 2182.72s WALL (38145457 calls) PWSCF : 7h10m CPU 5h12m WALL This run was terminated on: 4:14:57 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=