Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:11:23 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 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 41 13 2137 1439 264 Max 54 42 14 2144 1471 269 Sum 1935 1499 483 77077 52371 9571 bravais-lattice index = 14 lattice parameter (alat) = 12.8419 a.u. unit-cell volume = 1242.8242 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 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)= 12.841891 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.108273 celldm(5)= -0.108273 celldm(6)= -0.783453 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.783453 0.621451 0.000000 ) a(3) = ( -0.108273 -0.310726 0.944313 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.260683 0.529486 ) b(2) = ( 0.000000 1.609137 0.529486 ) b(3) = ( 0.000000 0.000000 1.058971 ) 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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) Ni 10.00 58.69340 Ni( 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 0.2647428), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5294856), wk = 0.0069444 k( 4) = ( 0.0000000 0.2681895 0.0882476), wk = 0.0069444 k( 5) = ( 0.0000000 0.2681895 0.3529904), wk = 0.0069444 k( 6) = ( 0.0000000 0.2681895 -0.4412380), wk = 0.0069444 k( 7) = ( 0.0000000 0.2681895 -0.1764952), wk = 0.0069444 k( 8) = ( 0.0000000 0.5363791 0.1764952), wk = 0.0069444 k( 9) = ( 0.0000000 0.5363791 0.4412380), wk = 0.0069444 k( 10) = ( 0.0000000 0.5363791 -0.3529904), wk = 0.0069444 k( 11) = ( 0.0000000 0.5363791 -0.0882476), wk = 0.0069444 k( 12) = ( 0.0000000 -0.8045686 -0.2647428), wk = 0.0069444 k( 13) = ( 0.0000000 -0.8045686 0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.2101139 0.0882476), wk = 0.0069444 k( 15) = ( 0.1666667 0.2101139 0.3529904), wk = 0.0069444 k( 16) = ( 0.1666667 0.2101139 -0.4412380), wk = 0.0069444 k( 17) = ( 0.1666667 0.2101139 -0.1764952), wk = 0.0069444 k( 18) = ( 0.1666667 0.4783035 0.1764952), wk = 0.0069444 k( 19) = ( 0.1666667 0.4783035 0.4412380), wk = 0.0069444 k( 20) = ( 0.1666667 0.4783035 -0.3529904), wk = 0.0069444 k( 21) = ( 0.1666667 0.4783035 -0.0882476), wk = 0.0069444 k( 22) = ( 0.1666667 0.7464930 0.2647428), wk = 0.0138889 k( 23) = ( 0.1666667 0.7464930 0.5294856), wk = 0.0138889 k( 24) = ( 0.1666667 0.7464930 -0.0000000), wk = 0.0138889 k( 25) = ( 0.1666667 -0.5944547 -0.1764952), wk = 0.0069444 k( 26) = ( 0.1666667 -0.5944547 0.0882476), wk = 0.0069444 k( 27) = ( 0.1666667 -0.5944547 -0.7059808), wk = 0.0069444 k( 28) = ( 0.1666667 -0.5944547 -0.4412380), wk = 0.0069444 k( 29) = ( 0.1666667 -0.3262652 -0.0882476), wk = 0.0069444 k( 30) = ( 0.1666667 -0.3262652 0.1764952), wk = 0.0069444 k( 31) = ( 0.1666667 -0.3262652 -0.6177332), wk = 0.0069444 k( 32) = ( 0.1666667 -0.3262652 -0.3529904), wk = 0.0069444 k( 33) = ( 0.1666667 -0.0580756 0.0000000), wk = 0.0138889 k( 34) = ( 0.1666667 -0.0580756 0.2647428), wk = 0.0138889 k( 35) = ( 0.1666667 -0.0580756 -0.5294856), wk = 0.0138889 k( 36) = ( 0.3333333 0.4202278 0.1764952), wk = 0.0069444 k( 37) = ( 0.3333333 0.4202278 0.4412380), wk = 0.0069444 k( 38) = ( 0.3333333 0.4202278 -0.3529904), wk = 0.0069444 k( 39) = ( 0.3333333 0.4202278 -0.0882476), wk = 0.0069444 k( 40) = ( 0.3333333 0.6884174 0.2647428), wk = 0.0138889 k( 41) = ( 0.3333333 0.6884174 0.5294856), wk = 0.0138889 k( 42) = ( 0.3333333 0.6884174 -0.0000000), wk = 0.0138889 k( 43) = ( 0.3333333 0.9566069 0.3529904), wk = 0.0069444 k( 44) = ( 0.3333333 0.9566069 0.6177332), wk = 0.0069444 k( 45) = ( 0.3333333 0.9566069 -0.1764952), wk = 0.0069444 k( 46) = ( 0.3333333 0.9566069 0.0882476), wk = 0.0069444 k( 47) = ( 0.3333333 -0.3843408 -0.0882476), wk = 0.0069444 k( 48) = ( 0.3333333 -0.3843408 0.1764952), wk = 0.0069444 k( 49) = ( 0.3333333 -0.3843408 -0.6177332), wk = 0.0069444 k( 50) = ( 0.3333333 -0.3843408 -0.3529904), wk = 0.0069444 k( 51) = ( 0.3333333 -0.1161513 -0.0000000), wk = 0.0138889 k( 52) = ( 0.3333333 -0.1161513 0.2647428), wk = 0.0138889 k( 53) = ( 0.3333333 -0.1161513 -0.5294856), wk = 0.0138889 k( 54) = ( 0.3333333 0.1520383 0.0882476), wk = 0.0069444 k( 55) = ( 0.3333333 0.1520383 0.3529904), wk = 0.0069444 k( 56) = ( 0.3333333 0.1520383 -0.4412380), wk = 0.0069444 k( 57) = ( 0.3333333 0.1520383 -0.1764952), wk = 0.0069444 k( 58) = ( -0.5000000 -0.6303417 -0.2647428), wk = 0.0069444 k( 59) = ( -0.5000000 -0.6303417 0.0000000), wk = 0.0138889 k( 60) = ( -0.5000000 -0.3621522 -0.1764952), wk = 0.0069444 k( 61) = ( -0.5000000 -0.3621522 0.0882476), wk = 0.0069444 k( 62) = ( -0.5000000 -0.3621522 -0.7059808), wk = 0.0069444 k( 63) = ( -0.5000000 -0.3621522 -0.4412380), wk = 0.0069444 k( 64) = ( -0.5000000 -0.0939626 -0.0882476), wk = 0.0069444 k( 65) = ( -0.5000000 -0.0939626 0.1764952), wk = 0.0069444 k( 66) = ( -0.5000000 -0.0939626 -0.6177332), wk = 0.0069444 k( 67) = ( -0.5000000 -0.0939626 -0.3529904), wk = 0.0069444 k( 68) = ( -0.5000000 -1.4349104 -0.5294856), wk = 0.0069444 k( 69) = ( -0.5000000 -1.4349104 -0.2647428), wk = 0.0138889 k( 70) = ( -0.5000000 -1.4349104 -1.0589712), wk = 0.0069444 k( 71) = ( 0.0000000 -0.2681895 0.0882476), wk = 0.0069444 k( 72) = ( 0.0000000 -0.2681895 0.3529904), wk = 0.0069444 k( 73) = ( 0.0000000 -0.2681895 -0.4412380), wk = 0.0069444 k( 74) = ( 0.0000000 -0.2681895 -0.1764952), wk = 0.0069444 k( 75) = ( 0.0000000 -0.5363791 0.1764952), wk = 0.0069444 k( 76) = ( 0.0000000 -0.5363791 0.4412380), wk = 0.0069444 k( 77) = ( 0.0000000 -0.5363791 -0.3529904), wk = 0.0069444 k( 78) = ( 0.0000000 -0.5363791 -0.0882476), wk = 0.0069444 k( 79) = ( 0.0000000 0.8045686 -0.2647428), wk = 0.0069444 k( 80) = ( -0.1666667 -0.2101139 0.0882476), wk = 0.0069444 k( 81) = ( -0.1666667 -0.2101139 0.3529904), wk = 0.0069444 k( 82) = ( -0.1666667 -0.2101139 -0.4412380), wk = 0.0069444 k( 83) = ( -0.1666667 -0.2101139 -0.1764952), wk = 0.0069444 k( 84) = ( -0.1666667 -0.4783035 0.1764952), wk = 0.0069444 k( 85) = ( -0.1666667 -0.4783035 0.4412380), wk = 0.0069444 k( 86) = ( -0.1666667 -0.4783035 -0.3529904), wk = 0.0069444 k( 87) = ( -0.1666667 -0.4783035 -0.0882476), wk = 0.0069444 k( 88) = ( -0.1666667 -0.7464930 0.2647428), wk = 0.0138889 k( 89) = ( -0.1666667 0.5944547 -0.1764952), wk = 0.0069444 k( 90) = ( -0.1666667 0.5944547 0.0882476), wk = 0.0069444 k( 91) = ( -0.1666667 0.5944547 -0.7059808), wk = 0.0069444 k( 92) = ( -0.1666667 0.5944547 -0.4412380), wk = 0.0069444 k( 93) = ( -0.1666667 0.3262652 -0.0882476), wk = 0.0069444 k( 94) = ( -0.1666667 0.3262652 0.1764952), wk = 0.0069444 k( 95) = ( -0.1666667 0.3262652 -0.6177332), wk = 0.0069444 k( 96) = ( -0.1666667 0.3262652 -0.3529904), wk = 0.0069444 k( 97) = ( -0.1666667 0.0580756 0.2647428), wk = 0.0138889 k( 98) = ( -0.3333333 -0.4202278 0.1764952), wk = 0.0069444 k( 99) = ( -0.3333333 -0.4202278 0.4412380), wk = 0.0069444 k( 100) = ( -0.3333333 -0.4202278 -0.3529904), wk = 0.0069444 k( 101) = ( -0.3333333 -0.4202278 -0.0882476), wk = 0.0069444 k( 102) = ( -0.3333333 -0.6884174 0.2647428), wk = 0.0138889 k( 103) = ( -0.3333333 -0.9566069 0.3529904), wk = 0.0069444 k( 104) = ( -0.3333333 -0.9566069 0.6177332), wk = 0.0069444 k( 105) = ( -0.3333333 -0.9566069 -0.1764952), wk = 0.0069444 k( 106) = ( -0.3333333 -0.9566069 0.0882476), wk = 0.0069444 k( 107) = ( -0.3333333 0.3843408 -0.0882476), wk = 0.0069444 k( 108) = ( -0.3333333 0.3843408 0.1764952), wk = 0.0069444 k( 109) = ( -0.3333333 0.3843408 -0.6177332), wk = 0.0069444 k( 110) = ( -0.3333333 0.3843408 -0.3529904), wk = 0.0069444 k( 111) = ( -0.3333333 0.1161513 0.2647428), wk = 0.0138889 k( 112) = ( -0.3333333 -0.1520383 0.0882476), wk = 0.0069444 k( 113) = ( -0.3333333 -0.1520383 0.3529904), wk = 0.0069444 k( 114) = ( -0.3333333 -0.1520383 -0.4412380), wk = 0.0069444 k( 115) = ( -0.3333333 -0.1520383 -0.1764952), wk = 0.0069444 k( 116) = ( 0.5000000 0.6303417 -0.2647428), wk = 0.0069444 k( 117) = ( 0.5000000 0.3621522 -0.1764952), wk = 0.0069444 k( 118) = ( 0.5000000 0.3621522 0.0882476), wk = 0.0069444 k( 119) = ( 0.5000000 0.3621522 -0.7059808), wk = 0.0069444 k( 120) = ( 0.5000000 0.3621522 -0.4412380), wk = 0.0069444 k( 121) = ( 0.5000000 0.0939626 -0.0882476), wk = 0.0069444 k( 122) = ( 0.5000000 0.0939626 0.1764952), wk = 0.0069444 k( 123) = ( 0.5000000 0.0939626 -0.6177332), wk = 0.0069444 k( 124) = ( 0.5000000 0.0939626 -0.3529904), 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: 77077 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 52371 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.86 Mb ( 382, 148) NL pseudopotentials 1.59 Mb ( 191, 544) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2144) G-vector shells 0.01 Mb ( 974) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.45 Mb ( 382, 592) Each subspace H/S matrix 0.33 Mb ( 148, 148) Each matrix 2.46 Mb ( 544, 2, 148) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 123.99408, renormalised to 124.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 54.1 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 total cpu time spent up to now is 150.0 secs total energy = -944.81231384 Ry Harris-Foulkes estimate = -948.84772754 Ry estimated scf accuracy < 4.65583911 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-03, avg # of iterations = 4.4 total cpu time spent up to now is 317.0 secs total energy = -937.71468513 Ry Harris-Foulkes estimate = -979.87724288 Ry estimated scf accuracy < 299.81773171 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-03, avg # of iterations = 4.4 total cpu time spent up to now is 487.8 secs total energy = -947.40067898 Ry Harris-Foulkes estimate = -951.25619334 Ry estimated scf accuracy < 70.29648111 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-03, avg # of iterations = 2.0 total cpu time spent up to now is 572.1 secs total energy = -948.41400443 Ry Harris-Foulkes estimate = -948.53578164 Ry estimated scf accuracy < 1.57558540 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 2.1 total cpu time spent up to now is 656.1 secs total energy = -948.48030420 Ry Harris-Foulkes estimate = -948.51633867 Ry estimated scf accuracy < 0.63485019 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-04, avg # of iterations = 2.3 total cpu time spent up to now is 742.1 secs total energy = -948.45302687 Ry Harris-Foulkes estimate = -948.58555993 Ry estimated scf accuracy < 3.68118742 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-04, avg # of iterations = 1.7 total cpu time spent up to now is 824.6 secs total energy = -948.50565162 Ry Harris-Foulkes estimate = -948.54056511 Ry estimated scf accuracy < 0.58118338 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-04, avg # of iterations = 1.2 total cpu time spent up to now is 905.1 secs total energy = -948.51651601 Ry Harris-Foulkes estimate = -948.54950894 Ry estimated scf accuracy < 0.76631079 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-04, avg # of iterations = 1.1 total cpu time spent up to now is 985.1 secs total energy = -948.49685339 Ry Harris-Foulkes estimate = -948.59094752 Ry estimated scf accuracy < 2.10037506 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1065.3 secs total energy = -948.53467830 Ry Harris-Foulkes estimate = -948.55333280 Ry estimated scf accuracy < 0.49825306 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1144.9 secs total energy = -948.54033568 Ry Harris-Foulkes estimate = -948.55012362 Ry estimated scf accuracy < 0.20943765 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 2.2 total cpu time spent up to now is 1230.4 secs total energy = -948.53534699 Ry Harris-Foulkes estimate = -948.55975329 Ry estimated scf accuracy < 0.43119872 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1310.2 secs total energy = -948.54632468 Ry Harris-Foulkes estimate = -948.54960183 Ry estimated scf accuracy < 0.03461731 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-05, avg # of iterations = 7.5 total cpu time spent up to now is 1425.1 secs total energy = -948.54815135 Ry Harris-Foulkes estimate = -948.55047770 Ry estimated scf accuracy < 0.03895610 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1504.6 secs total energy = -948.54794271 Ry Harris-Foulkes estimate = -948.55054339 Ry estimated scf accuracy < 0.03103908 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-05, avg # of iterations = 1.2 total cpu time spent up to now is 1585.5 secs total energy = -948.53919473 Ry Harris-Foulkes estimate = -948.55937073 Ry estimated scf accuracy < 0.55840762 Ry iteration # 17 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-05, avg # of iterations = 1.3 total cpu time spent up to now is 1667.6 secs total energy = -948.54587897 Ry Harris-Foulkes estimate = -948.55285205 Ry estimated scf accuracy < 0.14284646 Ry iteration # 18 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1747.2 secs total energy = -948.54848530 Ry Harris-Foulkes estimate = -948.54993372 Ry estimated scf accuracy < 0.01519223 Ry iteration # 19 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 2.8 total cpu time spent up to now is 1838.2 secs total energy = -948.54203780 Ry Harris-Foulkes estimate = -948.55614020 Ry estimated scf accuracy < 0.33125755 Ry iteration # 20 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 4.3 total cpu time spent up to now is 1967.7 secs total energy = -948.52279487 Ry Harris-Foulkes estimate = -948.57612715 Ry estimated scf accuracy < 1.51751248 Ry iteration # 21 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 4.5 total cpu time spent up to now is 2098.9 secs total energy = -948.53633821 Ry Harris-Foulkes estimate = -948.56319218 Ry estimated scf accuracy < 0.67810149 Ry iteration # 22 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 3.0 total cpu time spent up to now is 2199.6 secs total energy = -948.54603135 Ry Harris-Foulkes estimate = -948.55191836 Ry estimated scf accuracy < 0.09870451 Ry iteration # 23 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 3.6 total cpu time spent up to now is 2308.8 secs total energy = -948.53853971 Ry Harris-Foulkes estimate = -948.56088035 Ry estimated scf accuracy < 0.42627742 Ry iteration # 24 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 3.1 total cpu time spent up to now is 2415.7 secs total energy = -948.54811576 Ry Harris-Foulkes estimate = -948.55008307 Ry estimated scf accuracy < 0.02349421 Ry iteration # 25 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 3.3 total cpu time spent up to now is 2517.4 secs total energy = -948.54074261 Ry Harris-Foulkes estimate = -948.55828518 Ry estimated scf accuracy < 0.33124886 Ry iteration # 26 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 3.4 total cpu time spent up to now is 2622.0 secs total energy = -948.53908483 Ry Harris-Foulkes estimate = -948.55890513 Ry estimated scf accuracy < 0.54987085 Ry iteration # 27 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 3.9 total cpu time spent up to now is 2737.4 secs total energy = -948.52594854 Ry Harris-Foulkes estimate = -948.57131634 Ry estimated scf accuracy < 1.12066352 Ry iteration # 28 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 4.3 total cpu time spent up to now is 2909.4 secs total energy = -948.48880210 Ry Harris-Foulkes estimate = -948.61653181 Ry estimated scf accuracy < 3.07027494 Ry iteration # 29 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 4.3 total cpu time spent up to now is 3063.1 secs total energy = -948.54161886 Ry Harris-Foulkes estimate = -948.55726155 Ry estimated scf accuracy < 0.38100936 Ry iteration # 30 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 2.8 total cpu time spent up to now is 3155.1 secs total energy = -948.54720232 Ry Harris-Foulkes estimate = -948.55087246 Ry estimated scf accuracy < 0.05650994 Ry iteration # 31 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 3.2 total cpu time spent up to now is 3249.9 secs total energy = -948.53817717 Ry Harris-Foulkes estimate = -948.55989120 Ry estimated scf accuracy < 0.54635754 Ry iteration # 32 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 4.1 total cpu time spent up to now is 3387.8 secs total energy = -948.52278096 Ry Harris-Foulkes estimate = -948.57674825 Ry estimated scf accuracy < 1.17627867 Ry iteration # 33 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 4.4 total cpu time spent up to now is 3516.8 secs total energy = -948.54064967 Ry Harris-Foulkes estimate = -948.55228090 Ry estimated scf accuracy < 0.09231438 Ry iteration # 34 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 4.4 total cpu time spent up to now is 3681.1 secs total energy = -948.45018453 Ry Harris-Foulkes estimate = -948.66827460 Ry estimated scf accuracy < 5.09826722 Ry iteration # 35 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 4.3 total cpu time spent up to now is 3842.7 secs total energy = -948.53614054 Ry Harris-Foulkes estimate = -948.56091375 Ry estimated scf accuracy < 0.37809329 Ry iteration # 36 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 4.4 total cpu time spent up to now is 3986.9 secs total energy = -948.51011692 Ry Harris-Foulkes estimate = -948.58862836 Ry estimated scf accuracy < 2.29744784 Ry iteration # 37 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 4.4 total cpu time spent up to now is 4124.7 secs total energy = -948.53398016 Ry Harris-Foulkes estimate = -948.56462542 Ry estimated scf accuracy < 0.75744354 Ry iteration # 38 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 4.2 total cpu time spent up to now is 4248.7 secs total energy = -948.53691783 Ry Harris-Foulkes estimate = -948.55891153 Ry estimated scf accuracy < 0.43186318 Ry iteration # 39 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 4.7 total cpu time spent up to now is 4413.4 secs total energy = -948.47002385 Ry Harris-Foulkes estimate = -948.61841975 Ry estimated scf accuracy < 3.32434591 Ry iteration # 40 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 5.0 total cpu time spent up to now is 4589.2 secs total energy = -948.30351596 Ry Harris-Foulkes estimate = -948.83538750 Ry estimated scf accuracy < 11.79509029 Ry iteration # 41 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 4.9 total cpu time spent up to now is 4761.9 secs total energy = -948.48907208 Ry Harris-Foulkes estimate = -948.60865593 Ry estimated scf accuracy < 3.02101528 Ry iteration # 42 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 4.2 total cpu time spent up to now is 4928.3 secs total energy = -948.48282050 Ry Harris-Foulkes estimate = -948.57867722 Ry estimated scf accuracy < 1.35704478 Ry iteration # 43 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 5.2 total cpu time spent up to now is 5111.0 secs total energy = -948.10176513 Ry Harris-Foulkes estimate = -949.02840298 Ry estimated scf accuracy < 17.83745293 Ry iteration # 44 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 5.1 total cpu time spent up to now is 5296.7 secs total energy = -948.27784228 Ry Harris-Foulkes estimate = -948.86606192 Ry estimated scf accuracy < 13.45686647 Ry iteration # 45 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 5.3 total cpu time spent up to now is 5479.9 secs total energy = -948.12427618 Ry Harris-Foulkes estimate = -949.07518157 Ry estimated scf accuracy < 16.20231001 Ry iteration # 46 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 5.4 total cpu time spent up to now is 5669.4 secs total energy = -948.07507950 Ry Harris-Foulkes estimate = -949.20207640 Ry estimated scf accuracy < 23.34452898 Ry iteration # 47 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 5.3 total cpu time spent up to now is 5860.9 secs total energy = -947.92760063 Ry Harris-Foulkes estimate = -949.40997618 Ry estimated scf accuracy < 23.97396840 Ry iteration # 48 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 5.8 total cpu time spent up to now is 6062.5 secs total energy = -946.97982230 Ry Harris-Foulkes estimate = -950.42506427 Ry estimated scf accuracy < 58.72286062 Ry iteration # 49 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 5.8 total cpu time spent up to now is 6267.9 secs total energy = -947.83511652 Ry Harris-Foulkes estimate = -949.77648631 Ry estimated scf accuracy < 29.85809613 Ry iteration # 50 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 5.3 total cpu time spent up to now is 6461.2 secs total energy = -948.42934395 Ry Harris-Foulkes estimate = -948.60841768 Ry estimated scf accuracy < 1.87174254 Ry iteration # 51 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 5.3 total cpu time spent up to now is 6654.0 secs total energy = -946.94753315 Ry Harris-Foulkes estimate = -950.19489299 Ry estimated scf accuracy < 42.65547204 Ry iteration # 52 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 6.1 total cpu time spent up to now is 6876.8 secs total energy = -945.44177148 Ry Harris-Foulkes estimate = -955.75252898 Ry estimated scf accuracy < 108.74230396 Ry iteration # 53 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 6.6 total cpu time spent up to now is 7113.0 secs total energy = -948.16881682 Ry Harris-Foulkes estimate = -948.68556463 Ry estimated scf accuracy < 4.74209171 Ry iteration # 54 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 6.5 total cpu time spent up to now is 7325.0 secs total energy = -946.69344576 Ry Harris-Foulkes estimate = -952.32582178 Ry estimated scf accuracy < 66.52872183 Ry iteration # 55 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 7.4 total cpu time spent up to now is 7544.2 secs total energy = -947.11871487 Ry Harris-Foulkes estimate = -951.36689696 Ry estimated scf accuracy < 61.98392960 Ry iteration # 56 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 6.0 total cpu time spent up to now is 7756.1 secs total energy = -947.63081236 Ry Harris-Foulkes estimate = -950.05639931 Ry estimated scf accuracy < 38.38343482 Ry iteration # 57 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 5.3 total cpu time spent up to now is 7955.0 secs total energy = -947.86582771 Ry Harris-Foulkes estimate = -949.53413508 Ry estimated scf accuracy < 28.36058275 Ry iteration # 58 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 5.4 total cpu time spent up to now is 8150.4 secs total energy = -947.69826027 Ry Harris-Foulkes estimate = -949.26254544 Ry estimated scf accuracy < 36.40724425 Ry iteration # 59 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 5.4 total cpu time spent up to now is 8343.6 secs total energy = -946.60990127 Ry Harris-Foulkes estimate = -949.42719636 Ry estimated scf accuracy < 27.29983359 Ry iteration # 60 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 9.7 total cpu time spent up to now is 8637.4 secs total energy = -944.60784189 Ry Harris-Foulkes estimate = -959.55359737 Ry estimated scf accuracy < 110.73935128 Ry iteration # 61 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 7.0 total cpu time spent up to now is 8895.8 secs total energy = -947.03673130 Ry Harris-Foulkes estimate = -952.30355983 Ry estimated scf accuracy < 59.42630676 Ry iteration # 62 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 6.0 total cpu time spent up to now is 9106.6 secs total energy = -947.71030744 Ry Harris-Foulkes estimate = -948.79700604 Ry estimated scf accuracy < 4.76721088 Ry iteration # 63 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 7.7 total cpu time spent up to now is 9352.8 secs total energy = -943.08627303 Ry Harris-Foulkes estimate = -957.74893143 Ry estimated scf accuracy < 164.20676041 Ry iteration # 64 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 6.4 total cpu time spent up to now is 9587.3 secs total energy = -946.91666546 Ry Harris-Foulkes estimate = -951.69934730 Ry estimated scf accuracy < 63.82893242 Ry iteration # 65 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 5.8 total cpu time spent up to now is 9793.5 secs total energy = -947.68713831 Ry Harris-Foulkes estimate = -949.35980934 Ry estimated scf accuracy < 28.26554054 Ry iteration # 66 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 6.1 total cpu time spent up to now is 10002.0 secs total energy = -947.19511290 Ry Harris-Foulkes estimate = -951.23333501 Ry estimated scf accuracy < 50.06063009 Ry iteration # 67 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 5.6 total cpu time spent up to now is 10212.7 secs total energy = -947.49151408 Ry Harris-Foulkes estimate = -949.68881346 Ry estimated scf accuracy < 30.33951647 Ry iteration # 68 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 6.1 total cpu time spent up to now is 10422.3 secs total energy = -946.46467218 Ry Harris-Foulkes estimate = -951.71320066 Ry estimated scf accuracy < 72.37297168 Ry iteration # 69 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 6.0 total cpu time spent up to now is 10648.3 secs total energy = -946.32832849 Ry Harris-Foulkes estimate = -953.49401608 Ry estimated scf accuracy < 86.44087784 Ry iteration # 70 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 6.1 total cpu time spent up to now is 10864.9 secs total energy = -947.35912216 Ry Harris-Foulkes estimate = -950.04290952 Ry estimated scf accuracy < 43.49299292 Ry iteration # 71 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 5.6 total cpu time spent up to now is 11065.6 secs total energy = -946.21954520 Ry Harris-Foulkes estimate = -949.71015764 Ry estimated scf accuracy < 33.40380333 Ry iteration # 72 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 8.6 total cpu time spent up to now is 11336.3 secs total energy = -944.30525421 Ry Harris-Foulkes estimate = -961.13342093 Ry estimated scf accuracy < 117.51306779 Ry iteration # 73 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 7.1 total cpu time spent up to now is 11594.2 secs total energy = -948.39872807 Ry Harris-Foulkes estimate = -948.89753654 Ry estimated scf accuracy < 9.59671992 Ry iteration # 74 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 5.6 total cpu time spent up to now is 11795.6 secs total energy = -946.90337075 Ry Harris-Foulkes estimate = -950.18072422 Ry estimated scf accuracy < 42.22548760 Ry iteration # 75 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 6.5 total cpu time spent up to now is 12016.6 secs total energy = -945.39616328 Ry Harris-Foulkes estimate = -954.92317682 Ry estimated scf accuracy < 106.39846106 Ry iteration # 76 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 6.4 total cpu time spent up to now is 12246.4 secs total energy = -947.79748548 Ry Harris-Foulkes estimate = -949.07491220 Ry estimated scf accuracy < 10.86523909 Ry iteration # 77 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 6.3 total cpu time spent up to now is 12479.5 secs total energy = -945.25760449 Ry Harris-Foulkes estimate = -955.43303712 Ry estimated scf accuracy < 101.52820094 Ry iteration # 78 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 6.8 total cpu time spent up to now is 12715.7 secs total energy = -946.91753253 Ry Harris-Foulkes estimate = -951.35981755 Ry estimated scf accuracy < 69.28994179 Ry iteration # 79 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 5.0 total cpu time spent up to now is 12919.6 secs total energy = -947.74666134 Ry Harris-Foulkes estimate = -948.96126251 Ry estimated scf accuracy < 15.04746479 Ry iteration # 80 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 6.7 total cpu time spent up to now is 13144.4 secs total energy = -944.69266971 Ry Harris-Foulkes estimate = -956.09768424 Ry estimated scf accuracy < 122.53945986 Ry iteration # 81 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 7.7 total cpu time spent up to now is 13404.2 secs total energy = -946.52690687 Ry Harris-Foulkes estimate = -953.53423580 Ry estimated scf accuracy < 73.17590795 Ry iteration # 82 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 6.0 total cpu time spent up to now is 13619.7 secs total energy = -947.67787395 Ry Harris-Foulkes estimate = -948.75453230 Ry estimated scf accuracy < 7.32247566 Ry iteration # 83 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 7.0 total cpu time spent up to now is 13850.8 secs total energy = -943.35691066 Ry Harris-Foulkes estimate = -956.76415133 Ry estimated scf accuracy < 124.42423146 Ry iteration # 84 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 7.2 total cpu time spent up to now is 14120.3 secs total energy = -944.82699196 Ry Harris-Foulkes estimate = -960.21796735 Ry estimated scf accuracy < 142.88918120 Ry iteration # 85 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.23E-05, avg # of iterations = 12.9 total cpu time spent up to now is 14456.8 secs total energy = -947.04101691 Ry Harris-Foulkes estimate = -950.58511796 Ry estimated scf accuracy < 45.65875394 Ry iteration # 86 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 9.0 total cpu time spent up to now is 14716.1 secs total energy = -945.33337054 Ry Harris-Foulkes estimate = -957.53892790 Ry estimated scf accuracy < 113.70748124 Ry iteration # 87 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 7.6 total cpu time spent up to now is 14972.1 secs total energy = -948.29093531 Ry Harris-Foulkes estimate = -949.27703430 Ry estimated scf accuracy < 21.28226569 Ry iteration # 88 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 8.1 total cpu time spent up to now is 15191.0 secs total energy = -945.89033812 Ry Harris-Foulkes estimate = -952.41729104 Ry estimated scf accuracy < 84.41619102 Ry iteration # 89 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 6.9 total cpu time spent up to now is 15431.3 secs total energy = -945.30540780 Ry Harris-Foulkes estimate = -955.54709301 Ry estimated scf accuracy < 97.01625830 Ry iteration # 90 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 6.3 total cpu time spent up to now is 15669.3 secs total energy = -946.86857473 Ry Harris-Foulkes estimate = -951.21668654 Ry estimated scf accuracy < 68.75051274 Ry iteration # 91 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 5.6 total cpu time spent up to now is 15878.4 secs total energy = -944.24074602 Ry Harris-Foulkes estimate = -950.56750175 Ry estimated scf accuracy < 43.42518636 Ry iteration # 92 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 11.1 total cpu time spent up to now is 16189.5 secs total energy = -942.83910108 Ry Harris-Foulkes estimate = -970.46091529 Ry estimated scf accuracy < 155.63130676 Ry iteration # 93 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 9.0 total cpu time spent up to now is 16473.9 secs total energy = -944.45487200 Ry Harris-Foulkes estimate = -958.46402566 Ry estimated scf accuracy < 138.66400329 Ry iteration # 94 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 6.3 total cpu time spent up to now is 16711.5 secs total energy = -947.71362160 Ry Harris-Foulkes estimate = -949.18055362 Ry estimated scf accuracy < 16.50436327 Ry iteration # 95 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 8.4 total cpu time spent up to now is 16962.3 secs total energy = -944.92497862 Ry Harris-Foulkes estimate = -957.23042738 Ry estimated scf accuracy < 121.79617728 Ry iteration # 96 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 9.3 total cpu time spent up to now is 17233.9 secs total energy = -945.67365667 Ry Harris-Foulkes estimate = -951.33810065 Ry estimated scf accuracy < 76.34433502 Ry iteration # 97 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 9.4 total cpu time spent up to now is 17517.4 secs total energy = -944.09942843 Ry Harris-Foulkes estimate = -960.37796880 Ry estimated scf accuracy < 130.07229899 Ry iteration # 98 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 8.1 total cpu time spent up to now is 17793.7 secs total energy = -944.95025467 Ry Harris-Foulkes estimate = -957.29024109 Ry estimated scf accuracy < 143.73853747 Ry iteration # 99 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 6.6 total cpu time spent up to now is 18026.1 secs total energy = -947.53568493 Ry Harris-Foulkes estimate = -950.01763928 Ry estimated scf accuracy < 31.92257244 Ry iteration #100 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 7.2 total cpu time spent up to now is 18245.6 secs total energy = -944.31539326 Ry Harris-Foulkes estimate = -953.49065482 Ry estimated scf accuracy < 97.68385174 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Fe2NiP.save init_run : 80.92s CPU 51.07s WALL ( 1 calls) electrons : 25138.00s CPU 18191.59s WALL ( 1 calls) Called by init_run: wfcinit : 79.13s CPU 50.05s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 21616.09s CPU 16374.12s WALL ( 100 calls) sum_band : 3440.44s CPU 1773.05s WALL ( 100 calls) v_of_rho : 1.66s CPU 0.86s WALL ( 101 calls) v_h : 0.06s CPU 0.03s WALL ( 101 calls) v_xc : 1.60s CPU 0.83s WALL ( 101 calls) newd : 75.47s CPU 39.99s WALL ( 101 calls) mix_rho : 1.45s CPU 0.77s WALL ( 100 calls) Called by c_bands: init_us_2 : 42.69s CPU 22.56s WALL ( 24924 calls) cegterg : 20838.21s CPU 15974.92s WALL ( 12400 calls) Called by sum_band: sum_band:bec : 792.68s CPU 402.59s WALL ( 12400 calls) addusdens : 17.00s CPU 10.16s WALL ( 100 calls) Called by *egterg: h_psi : 12327.39s CPU 8119.48s WALL ( 78007 calls) s_psi : 2103.57s CPU 1716.04s WALL ( 78007 calls) g_psi : 18.16s CPU 15.89s WALL ( 65483 calls) cdiaghg : 4260.58s CPU 4214.05s WALL ( 77883 calls) cegterg:over : 742.66s CPU 742.18s WALL ( 65483 calls) cegterg:upda : 621.12s CPU 547.19s WALL ( 65483 calls) cegterg:last : 345.04s CPU 344.11s WALL ( 20461 calls) cdiaghg:chol : 269.39s CPU 270.77s WALL ( 77883 calls) cdiaghg:inve : 205.14s CPU 206.59s WALL ( 77883 calls) cdiaghg:para : 384.69s CPU 384.71s WALL ( 155766 calls) Called by h_psi: h_psi:vloc : 9025.27s CPU 5551.61s WALL ( 78007 calls) h_psi:vnl : 3279.67s CPU 2550.69s WALL ( 78007 calls) add_vuspsi : 1891.16s CPU 1449.75s WALL ( 78007 calls) General routines calbec : 1959.31s CPU 1392.54s WALL ( 90407 calls) fft : 3.54s CPU 1.84s WALL ( 3123 calls) ffts : 0.53s CPU 0.26s WALL ( 804 calls) fftw : 10397.91s CPU 6148.02s WALL (37126984 calls) interpolate : 1.06s CPU 0.56s WALL ( 804 calls) davcio : 0.07s CPU 3.80s WALL ( 142 calls) Parallel routines fft_scatter : 3106.57s CPU 2190.06s WALL (37130911 calls) PWSCF : 7h 0m CPU 5h 4m WALL This run was terminated on: 8:15:34 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=