Program PWSCF v.5.1.1 starts on 26Aug2015 at 10:37:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 23 12 4 530 198 37 Max 24 13 5 535 216 39 Sum 1147 595 199 25605 9841 1807 Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 6.0932 a.u. unit-cell volume = 159.9672 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 448.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.093246 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Tc read from file: /home/autes/Pseudo/Tc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20e1f658a7aa6a4afb3e3f899e3635d1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1231 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 N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tc 15.00 98.00000 Tc( 1.00) N 5.00 14.00670 N( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 116 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0010000 k( 2) = ( 0.0000000 0.0000000 0.1224745), wk = 0.0020000 k( 3) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0020000 k( 4) = ( 0.0000000 0.0000000 0.3674235), wk = 0.0020000 k( 5) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0020000 k( 6) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0010000 k( 7) = ( 0.0000000 0.1154701 -0.0408248), wk = 0.0060000 k( 8) = ( 0.0000000 0.1154701 0.0816497), wk = 0.0060000 k( 9) = ( 0.0000000 0.1154701 0.2041241), wk = 0.0060000 k( 10) = ( 0.0000000 0.1154701 0.3265986), wk = 0.0060000 k( 11) = ( 0.0000000 0.1154701 0.4490731), wk = 0.0060000 k( 12) = ( 0.0000000 0.1154701 -0.6531973), wk = 0.0060000 k( 13) = ( 0.0000000 0.1154701 -0.5307228), wk = 0.0060000 k( 14) = ( 0.0000000 0.1154701 -0.4082483), wk = 0.0060000 k( 15) = ( 0.0000000 0.1154701 -0.2857738), wk = 0.0060000 k( 16) = ( 0.0000000 0.1154701 -0.1632993), wk = 0.0060000 k( 17) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0060000 k( 18) = ( 0.0000000 0.2309401 0.0408248), wk = 0.0060000 k( 19) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0060000 k( 20) = ( 0.0000000 0.2309401 0.2857738), wk = 0.0060000 k( 21) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0060000 k( 22) = ( 0.0000000 0.2309401 -0.6940221), wk = 0.0060000 k( 23) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0060000 k( 24) = ( 0.0000000 0.2309401 -0.4490731), wk = 0.0060000 k( 25) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0060000 k( 26) = ( 0.0000000 0.2309401 -0.2041241), wk = 0.0060000 k( 27) = ( 0.0000000 0.3464102 -0.1224745), wk = 0.0060000 k( 28) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0060000 k( 29) = ( 0.0000000 0.3464102 0.1224745), wk = 0.0060000 k( 30) = ( 0.0000000 0.3464102 0.2449490), wk = 0.0060000 k( 31) = ( 0.0000000 0.3464102 0.3674235), wk = 0.0060000 k( 32) = ( 0.0000000 0.3464102 -0.7348469), wk = 0.0060000 k( 33) = ( 0.0000000 0.3464102 -0.6123724), wk = 0.0060000 k( 34) = ( 0.0000000 0.3464102 -0.4898979), wk = 0.0060000 k( 35) = ( 0.0000000 0.3464102 -0.3674235), wk = 0.0060000 k( 36) = ( 0.0000000 0.3464102 -0.2449490), wk = 0.0060000 k( 37) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0060000 k( 38) = ( 0.0000000 0.4618802 -0.0408248), wk = 0.0060000 k( 39) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0060000 k( 40) = ( 0.0000000 0.4618802 0.2041241), wk = 0.0060000 k( 41) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0060000 k( 42) = ( 0.0000000 0.4618802 -0.7756718), wk = 0.0060000 k( 43) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0060000 k( 44) = ( 0.0000000 0.4618802 -0.5307228), wk = 0.0060000 k( 45) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0060000 k( 46) = ( 0.0000000 0.4618802 -0.2857738), wk = 0.0060000 k( 47) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0030000 k( 48) = ( 0.0000000 -0.5773503 0.3265986), wk = 0.0060000 k( 49) = ( 0.0000000 -0.5773503 0.4490731), wk = 0.0060000 k( 50) = ( 0.0000000 -0.5773503 0.5715476), wk = 0.0060000 k( 51) = ( 0.0000000 -0.5773503 0.6940221), wk = 0.0060000 k( 52) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0030000 k( 53) = ( 0.1000000 0.1732051 -0.1224745), wk = 0.0120000 k( 54) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0060000 k( 55) = ( 0.1000000 0.1732051 0.2449490), wk = 0.0120000 k( 56) = ( 0.1000000 0.1732051 0.3674235), wk = 0.0120000 k( 57) = ( 0.1000000 0.1732051 -0.7348469), wk = 0.0120000 k( 58) = ( 0.1000000 0.1732051 -0.6123724), wk = 0.0060000 k( 59) = ( 0.1000000 0.2886751 -0.1632993), wk = 0.0120000 k( 60) = ( 0.1000000 0.2886751 -0.0408248), wk = 0.0120000 k( 61) = ( 0.1000000 0.2886751 0.0816497), wk = 0.0120000 k( 62) = ( 0.1000000 0.2886751 0.2041241), wk = 0.0120000 k( 63) = ( 0.1000000 0.2886751 0.3265986), wk = 0.0120000 k( 64) = ( 0.1000000 0.2886751 -0.7756718), wk = 0.0120000 k( 65) = ( 0.1000000 0.2886751 -0.6531973), wk = 0.0120000 k( 66) = ( 0.1000000 0.2886751 -0.5307228), wk = 0.0120000 k( 67) = ( 0.1000000 0.2886751 -0.4082483), wk = 0.0120000 k( 68) = ( 0.1000000 0.2886751 -0.2857738), wk = 0.0120000 k( 69) = ( 0.1000000 0.4041452 -0.2041241), wk = 0.0120000 k( 70) = ( 0.1000000 0.4041452 -0.0816497), wk = 0.0120000 k( 71) = ( 0.1000000 0.4041452 0.0408248), wk = 0.0120000 k( 72) = ( 0.1000000 0.4041452 0.1632993), wk = 0.0120000 k( 73) = ( 0.1000000 0.4041452 0.2857738), wk = 0.0120000 k( 74) = ( 0.1000000 0.4041452 -0.8164966), wk = 0.0120000 k( 75) = ( 0.1000000 0.4041452 -0.6940221), wk = 0.0120000 k( 76) = ( 0.1000000 0.4041452 -0.5715476), wk = 0.0120000 k( 77) = ( 0.1000000 0.4041452 -0.4490731), wk = 0.0120000 k( 78) = ( 0.1000000 0.4041452 -0.3265986), wk = 0.0120000 k( 79) = ( 0.1000000 -0.6350853 0.1632993), wk = 0.0120000 k( 80) = ( 0.1000000 -0.6350853 0.2857738), wk = 0.0120000 k( 81) = ( 0.1000000 -0.6350853 0.4082483), wk = 0.0120000 k( 82) = ( 0.1000000 -0.6350853 0.5307228), wk = 0.0120000 k( 83) = ( 0.1000000 -0.6350853 0.6531973), wk = 0.0120000 k( 84) = ( 0.1000000 -0.6350853 -0.4490731), wk = 0.0120000 k( 85) = ( 0.1000000 -0.6350853 -0.3265986), wk = 0.0120000 k( 86) = ( 0.1000000 -0.6350853 -0.2041241), wk = 0.0120000 k( 87) = ( 0.1000000 -0.6350853 -0.0816497), wk = 0.0120000 k( 88) = ( 0.1000000 -0.6350853 0.0408248), wk = 0.0120000 k( 89) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0120000 k( 90) = ( 0.2000000 0.3464102 -0.1224745), wk = 0.0120000 k( 91) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0060000 k( 92) = ( 0.2000000 0.3464102 -0.8573214), wk = 0.0120000 k( 93) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0120000 k( 94) = ( 0.2000000 0.3464102 -0.6123724), wk = 0.0060000 k( 95) = ( 0.2000000 -0.6928203 0.1224745), wk = 0.0120000 k( 96) = ( 0.2000000 -0.6928203 0.2449490), wk = 0.0120000 k( 97) = ( 0.2000000 -0.6928203 0.3674235), wk = 0.0120000 k( 98) = ( 0.2000000 -0.6928203 0.4898979), wk = 0.0120000 k( 99) = ( 0.2000000 -0.6928203 0.6123724), wk = 0.0120000 k( 100) = ( 0.2000000 -0.6928203 -0.4898979), wk = 0.0120000 k( 101) = ( 0.2000000 -0.6928203 -0.3674235), wk = 0.0120000 k( 102) = ( 0.2000000 -0.6928203 -0.2449490), wk = 0.0120000 k( 103) = ( 0.2000000 -0.6928203 -0.1224745), wk = 0.0120000 k( 104) = ( 0.2000000 -0.6928203 0.0000000), wk = 0.0120000 k( 105) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0120000 k( 106) = ( 0.2000000 -0.5773503 0.2041241), wk = 0.0060000 k( 107) = ( 0.2000000 -0.5773503 0.4490731), wk = 0.0120000 k( 108) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0120000 k( 109) = ( 0.2000000 -0.5773503 -0.5307228), wk = 0.0120000 k( 110) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0060000 k( 111) = ( 0.3000000 -0.6350853 0.0408248), wk = 0.0120000 k( 112) = ( 0.3000000 -0.6350853 0.1632993), wk = 0.0120000 k( 113) = ( 0.3000000 -0.6350853 0.2857738), wk = 0.0120000 k( 114) = ( 0.3000000 -0.6350853 0.4082483), wk = 0.0060000 k( 115) = ( 0.3000000 -0.6350853 -0.3265986), wk = 0.0120000 k( 116) = ( 0.3000000 -0.6350853 -0.2041241), wk = 0.0060000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0010000 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0020000 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0020000 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0020000 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0020000 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0010000 k( 7) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0060000 k( 8) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0060000 k( 9) = ( 0.0000000 0.1000000 0.2000000), wk = 0.0060000 k( 10) = ( 0.0000000 0.1000000 0.3000000), wk = 0.0060000 k( 11) = ( 0.0000000 0.1000000 0.4000000), wk = 0.0060000 k( 12) = ( 0.0000000 0.1000000 -0.5000000), wk = 0.0060000 k( 13) = ( 0.0000000 0.1000000 -0.4000000), wk = 0.0060000 k( 14) = ( 0.0000000 0.1000000 -0.3000000), wk = 0.0060000 k( 15) = ( 0.0000000 0.1000000 -0.2000000), wk = 0.0060000 k( 16) = ( 0.0000000 0.1000000 -0.1000000), wk = 0.0060000 k( 17) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0060000 k( 18) = ( 0.0000000 0.2000000 0.1000000), wk = 0.0060000 k( 19) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0060000 k( 20) = ( 0.0000000 0.2000000 0.3000000), wk = 0.0060000 k( 21) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0060000 k( 22) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0060000 k( 23) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0060000 k( 24) = ( 0.0000000 0.2000000 -0.3000000), wk = 0.0060000 k( 25) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0060000 k( 26) = ( 0.0000000 0.2000000 -0.1000000), wk = 0.0060000 k( 27) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0060000 k( 28) = ( 0.0000000 0.3000000 0.1000000), wk = 0.0060000 k( 29) = ( 0.0000000 0.3000000 0.2000000), wk = 0.0060000 k( 30) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0060000 k( 31) = ( 0.0000000 0.3000000 0.4000000), wk = 0.0060000 k( 32) = ( 0.0000000 0.3000000 -0.5000000), wk = 0.0060000 k( 33) = ( 0.0000000 0.3000000 -0.4000000), wk = 0.0060000 k( 34) = ( 0.0000000 0.3000000 -0.3000000), wk = 0.0060000 k( 35) = ( 0.0000000 0.3000000 -0.2000000), wk = 0.0060000 k( 36) = ( 0.0000000 0.3000000 -0.1000000), wk = 0.0060000 k( 37) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0060000 k( 38) = ( 0.0000000 0.4000000 0.1000000), wk = 0.0060000 k( 39) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0060000 k( 40) = ( 0.0000000 0.4000000 0.3000000), wk = 0.0060000 k( 41) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0060000 k( 42) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0060000 k( 43) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0060000 k( 44) = ( 0.0000000 0.4000000 -0.3000000), wk = 0.0060000 k( 45) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0060000 k( 46) = ( 0.0000000 0.4000000 -0.1000000), wk = 0.0060000 k( 47) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0030000 k( 48) = ( 0.0000000 -0.5000000 0.1000000), wk = 0.0060000 k( 49) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0060000 k( 50) = ( 0.0000000 -0.5000000 0.3000000), wk = 0.0060000 k( 51) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0060000 k( 52) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0030000 k( 53) = ( 0.1000000 0.2000000 -0.0000000), wk = 0.0120000 k( 54) = ( 0.1000000 0.2000000 0.1000000), wk = 0.0060000 k( 55) = ( 0.1000000 0.2000000 0.3000000), wk = 0.0120000 k( 56) = ( 0.1000000 0.2000000 0.4000000), wk = 0.0120000 k( 57) = ( 0.1000000 0.2000000 -0.5000000), wk = 0.0120000 k( 58) = ( 0.1000000 0.2000000 -0.4000000), wk = 0.0060000 k( 59) = ( 0.1000000 0.3000000 0.0000000), wk = 0.0120000 k( 60) = ( 0.1000000 0.3000000 0.1000000), wk = 0.0120000 k( 61) = ( 0.1000000 0.3000000 0.2000000), wk = 0.0120000 k( 62) = ( 0.1000000 0.3000000 0.3000000), wk = 0.0120000 k( 63) = ( 0.1000000 0.3000000 0.4000000), wk = 0.0120000 k( 64) = ( 0.1000000 0.3000000 -0.5000000), wk = 0.0120000 k( 65) = ( 0.1000000 0.3000000 -0.4000000), wk = 0.0120000 k( 66) = ( 0.1000000 0.3000000 -0.3000000), wk = 0.0120000 k( 67) = ( 0.1000000 0.3000000 -0.2000000), wk = 0.0120000 k( 68) = ( 0.1000000 0.3000000 -0.1000000), wk = 0.0120000 k( 69) = ( 0.1000000 0.4000000 -0.0000000), wk = 0.0120000 k( 70) = ( 0.1000000 0.4000000 0.1000000), wk = 0.0120000 k( 71) = ( 0.1000000 0.4000000 0.2000000), wk = 0.0120000 k( 72) = ( 0.1000000 0.4000000 0.3000000), wk = 0.0120000 k( 73) = ( 0.1000000 0.4000000 0.4000000), wk = 0.0120000 k( 74) = ( 0.1000000 0.4000000 -0.5000000), wk = 0.0120000 k( 75) = ( 0.1000000 0.4000000 -0.4000000), wk = 0.0120000 k( 76) = ( 0.1000000 0.4000000 -0.3000000), wk = 0.0120000 k( 77) = ( 0.1000000 0.4000000 -0.2000000), wk = 0.0120000 k( 78) = ( 0.1000000 0.4000000 -0.1000000), wk = 0.0120000 k( 79) = ( 0.1000000 -0.5000000 0.0000000), wk = 0.0120000 k( 80) = ( 0.1000000 -0.5000000 0.1000000), wk = 0.0120000 k( 81) = ( 0.1000000 -0.5000000 0.2000000), wk = 0.0120000 k( 82) = ( 0.1000000 -0.5000000 0.3000000), wk = 0.0120000 k( 83) = ( 0.1000000 -0.5000000 0.4000000), wk = 0.0120000 k( 84) = ( 0.1000000 -0.5000000 -0.5000000), wk = 0.0120000 k( 85) = ( 0.1000000 -0.5000000 -0.4000000), wk = 0.0120000 k( 86) = ( 0.1000000 -0.5000000 -0.3000000), wk = 0.0120000 k( 87) = ( 0.1000000 -0.5000000 -0.2000000), wk = 0.0120000 k( 88) = ( 0.1000000 -0.5000000 -0.1000000), wk = 0.0120000 k( 89) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0120000 k( 90) = ( 0.2000000 0.4000000 0.1000000), wk = 0.0120000 k( 91) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0060000 k( 92) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0120000 k( 93) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0120000 k( 94) = ( 0.2000000 0.4000000 -0.3000000), wk = 0.0060000 k( 95) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0120000 k( 96) = ( 0.2000000 -0.5000000 0.1000000), wk = 0.0120000 k( 97) = ( 0.2000000 -0.5000000 0.2000000), wk = 0.0120000 k( 98) = ( 0.2000000 -0.5000000 0.3000000), wk = 0.0120000 k( 99) = ( 0.2000000 -0.5000000 0.4000000), wk = 0.0120000 k( 100) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0120000 k( 101) = ( 0.2000000 -0.5000000 -0.4000000), wk = 0.0120000 k( 102) = ( 0.2000000 -0.5000000 -0.3000000), wk = 0.0120000 k( 103) = ( 0.2000000 -0.5000000 -0.2000000), wk = 0.0120000 k( 104) = ( 0.2000000 -0.5000000 -0.1000000), wk = 0.0120000 k( 105) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0120000 k( 106) = ( 0.2000000 -0.4000000 0.1000000), wk = 0.0060000 k( 107) = ( 0.2000000 -0.4000000 0.3000000), wk = 0.0120000 k( 108) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0120000 k( 109) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0120000 k( 110) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0060000 k( 111) = ( 0.3000000 -0.4000000 -0.0000000), wk = 0.0120000 k( 112) = ( 0.3000000 -0.4000000 0.1000000), wk = 0.0120000 k( 113) = ( 0.3000000 -0.4000000 0.2000000), wk = 0.0120000 k( 114) = ( 0.3000000 -0.4000000 0.3000000), wk = 0.0060000 k( 115) = ( 0.3000000 -0.4000000 -0.3000000), wk = 0.0120000 k( 116) = ( 0.3000000 -0.4000000 -0.2000000), wk = 0.0060000 Dense grid: 25605 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 9841 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 54, 28) NL pseudopotentials 0.02 Mb ( 27, 48) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.00 Mb ( 533) G-vector shells 0.00 Mb ( 205) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 54, 112) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.04 Mb ( 48, 2, 28) Arrays for rho mixing 0.25 Mb ( 2025, 8) Initial potential from superposition of free atoms starting charge 19.99935, renormalised to 20.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 39.0 secs per-process dynamical memory: 28.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 47.8 secs total energy = -184.44447182 Ry Harris-Foulkes estimate = -184.61125945 Ry estimated scf accuracy < 0.39125394 Ry iteration # 2 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-03, avg # of iterations = 1.9 total cpu time spent up to now is 54.0 secs total energy = -184.52789055 Ry Harris-Foulkes estimate = -184.54043031 Ry estimated scf accuracy < 0.06977204 Ry iteration # 3 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.0 negative rho (up, down): 7.095E-04 0.000E+00 total cpu time spent up to now is 62.4 secs total energy = -185.05412051 Ry Harris-Foulkes estimate = -185.10338088 Ry estimated scf accuracy < 1914.60371741 Ry iteration # 4 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 3.0 negative rho (up, down): 1.920E-02 0.000E+00 total cpu time spent up to now is 69.1 secs total energy = -199.92084418 Ry Harris-Foulkes estimate = -185.07693582 Ry estimated scf accuracy < 2907.87996650 Ry iteration # 5 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.0 negative rho (up, down): 7.357E+00 0.000E+00 total cpu time spent up to now is 81.1 secs total energy = -95.50137439 Ry Harris-Foulkes estimate = -367.10244948 Ry estimated scf accuracy < 609843.05884505 Ry iteration # 6 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.0 negative rho (up, down): 3.040E+00 0.000E+00 total cpu time spent up to now is 93.4 secs total energy = -180.35403378 Ry Harris-Foulkes estimate = -187.78770178 Ry estimated scf accuracy < 4728.68673984 Ry iteration # 7 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.0 negative rho (up, down): 3.053E+00 0.000E+00 total cpu time spent up to now is 105.0 secs total energy = -193.72917934 Ry Harris-Foulkes estimate = -188.84248372 Ry estimated scf accuracy < 25541.45666802 Ry iteration # 8 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.7 negative rho (up, down): 8.110E+00 0.000E+00 total cpu time spent up to now is 116.8 secs total energy = -167.69212390 Ry Harris-Foulkes estimate = -199.60857282 Ry estimated scf accuracy < 282296.56664496 Ry iteration # 9 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.1 negative rho (up, down): 4.948E+00 0.000E+00 total cpu time spent up to now is 128.5 secs total energy = -181.89518179 Ry Harris-Foulkes estimate = -187.17738208 Ry estimated scf accuracy < 1437.15333373 Ry iteration # 10 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.1 negative rho (up, down): 8.481E-02 0.000E+00 total cpu time spent up to now is 140.5 secs total energy = -222.61846902 Ry Harris-Foulkes estimate = -208.40519836 Ry estimated scf accuracy < 362014.78290362 Ry iteration # 11 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.2 negative rho (up, down): 6.983E+00 0.000E+00 total cpu time spent up to now is 151.7 secs total energy = -196.87802370 Ry Harris-Foulkes estimate = -226.06925147 Ry estimated scf accuracy < 522847.25469827 Ry iteration # 12 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.1 negative rho (up, down): 1.180E+01 0.000E+00 total cpu time spent up to now is 162.8 secs total energy = -111.95580849 Ry Harris-Foulkes estimate = -199.30360006 Ry estimated scf accuracy < 290048.31092455 Ry iteration # 13 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.1 negative rho (up, down): 2.161E+00 0.000E+00 total cpu time spent up to now is 174.7 secs total energy = -57.17732224 Ry Harris-Foulkes estimate = -194.40980217 Ry estimated scf accuracy < 150873.84653493 Ry iteration # 14 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 6.0 negative rho (up, down): 1.083E+01 0.000E+00 total cpu time spent up to now is 187.6 secs total energy = -413.57957531 Ry Harris-Foulkes estimate = -336.84828058 Ry estimated scf accuracy < 600640.67538001 Ry iteration # 15 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.2 negative rho (up, down): 1.791E+01 0.000E+00 total cpu time spent up to now is 198.9 secs total energy = -609.22788667 Ry Harris-Foulkes estimate = -414.63771136 Ry estimated scf accuracy < 622837.59536730 Ry iteration # 16 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.1 negative rho (up, down): 2.364E+01 0.000E+00 total cpu time spent up to now is 209.9 secs total energy = -328.58954328 Ry Harris-Foulkes estimate = -613.42541681 Ry estimated scf accuracy < 674392.11314983 Ry iteration # 17 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.3 negative rho (up, down): 2.688E+01 0.000E+00 total cpu time spent up to now is 221.4 secs total energy = -373.89030879 Ry Harris-Foulkes estimate = -336.32041832 Ry estimated scf accuracy < 599179.06795645 Ry iteration # 18 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 3.0 negative rho (up, down): 2.939E+01 0.000E+00 total cpu time spent up to now is 228.6 secs total energy = -212.66628931 Ry Harris-Foulkes estimate = -374.08426222 Ry estimated scf accuracy < 611275.85937573 Ry iteration # 19 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.1 negative rho (up, down): 2.964E+01 0.000E+00 total cpu time spent up to now is 239.9 secs total energy = -161.77929067 Ry Harris-Foulkes estimate = -218.02864932 Ry estimated scf accuracy < 475112.26173271 Ry iteration # 20 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.2 negative rho (up, down): 1.966E+01 0.000E+00 total cpu time spent up to now is 251.5 secs total energy = -196.70979210 Ry Harris-Foulkes estimate = -188.61615791 Ry estimated scf accuracy < 4468.19589926 Ry iteration # 21 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.0 negative rho (up, down): 2.372E+01 0.000E+00 total cpu time spent up to now is 263.5 secs total energy = -253.00717562 Ry Harris-Foulkes estimate = -257.35117999 Ry estimated scf accuracy < 558075.06812665 Ry iteration # 22 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 3.2 negative rho (up, down): 2.661E+01 0.000E+00 total cpu time spent up to now is 273.6 secs total energy = 11.53183723 Ry Harris-Foulkes estimate = -253.35567302 Ry estimated scf accuracy < 551673.95767766 Ry iteration # 23 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.0 negative rho (up, down): 5.326E+00 0.000E+00 total cpu time spent up to now is 285.8 secs total energy = 197.70416679 Ry Harris-Foulkes estimate = -274.05873692 Ry estimated scf accuracy < 570394.29509665 Ry iteration # 24 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.0 negative rho (up, down): 1.403E+01 0.000E+00 total cpu time spent up to now is 298.4 secs total energy = -191.22077417 Ry Harris-Foulkes estimate = -459.20979865 Ry estimated scf accuracy < 635455.58572456 Ry iteration # 25 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.7 negative rho (up, down): 1.613E+01 0.000E+00 total cpu time spent up to now is 310.4 secs total energy = -199.70017639 Ry Harris-Foulkes estimate = -203.77198027 Ry estimated scf accuracy < 271308.89698565 Ry iteration # 26 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.4 negative rho (up, down): 1.622E+01 0.000E+00 total cpu time spent up to now is 322.8 secs total energy = -276.36724351 Ry Harris-Foulkes estimate = -200.10184131 Ry estimated scf accuracy < 192294.50447705 Ry iteration # 27 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.0 negative rho (up, down): 2.168E+01 0.000E+00 total cpu time spent up to now is 334.6 secs total energy = -199.90458877 Ry Harris-Foulkes estimate = -324.23640582 Ry estimated scf accuracy < 596951.26803062 Ry iteration # 28 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.1 negative rho (up, down): 2.182E+01 0.000E+00 total cpu time spent up to now is 346.1 secs total energy = -210.73856726 Ry Harris-Foulkes estimate = -206.25317450 Ry estimated scf accuracy < 302630.24420294 Ry iteration # 29 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.2 negative rho (up, down): 2.319E+01 0.000E+00 total cpu time spent up to now is 356.5 secs total energy = -201.61525248 Ry Harris-Foulkes estimate = -211.14580977 Ry estimated scf accuracy < 397454.34727254 Ry iteration # 30 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.1 negative rho (up, down): 2.191E+01 0.000E+00 total cpu time spent up to now is 367.4 secs total energy = -286.01896648 Ry Harris-Foulkes estimate = -202.56250103 Ry estimated scf accuracy < 233163.80649857 Ry iteration # 31 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.2 negative rho (up, down): 2.567E+01 0.000E+00 total cpu time spent up to now is 379.4 secs total energy = -471.62453858 Ry Harris-Foulkes estimate = -326.07859296 Ry estimated scf accuracy < 597183.07173656 Ry iteration # 32 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.1 negative rho (up, down): 2.891E+01 0.000E+00 total cpu time spent up to now is 390.7 secs total energy = -537.94941842 Ry Harris-Foulkes estimate = -474.53976130 Ry estimated scf accuracy < 637895.01330280 Ry iteration # 33 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.2 negative rho (up, down): 3.115E+01 0.000E+00 total cpu time spent up to now is 402.0 secs total energy = -439.36757697 Ry Harris-Foulkes estimate = -538.75662312 Ry estimated scf accuracy < 652837.15544085 Ry iteration # 34 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.2 negative rho (up, down): 3.262E+01 0.000E+00 total cpu time spent up to now is 413.8 secs total energy = -390.58380891 Ry Harris-Foulkes estimate = -442.48309225 Ry estimated scf accuracy < 628146.86737827 Ry iteration # 35 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.0 negative rho (up, down): 3.340E+01 0.000E+00 total cpu time spent up to now is 424.6 secs total energy = -554.09020829 Ry Harris-Foulkes estimate = -391.44824251 Ry estimated scf accuracy < 612823.87978421 Ry iteration # 36 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.1 negative rho (up, down): 3.445E+01 0.000E+00 total cpu time spent up to now is 435.6 secs total energy = -542.25679915 Ry Harris-Foulkes estimate = -557.27211850 Ry estimated scf accuracy < 660223.92994448 Ry iteration # 37 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 3.0 negative rho (up, down): 3.507E+01 0.000E+00 total cpu time spent up to now is 442.4 secs total energy = -886.25994462 Ry Harris-Foulkes estimate = -542.28370008 Ry estimated scf accuracy < 656031.00676122 Ry iteration # 38 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.0 negative rho (up, down): 3.624E+01 0.000E+00 total cpu time spent up to now is 455.2 secs total energy = 818.24531158 Ry Harris-Foulkes estimate = -899.63116784 Ry estimated scf accuracy < 703775.25880096 Ry iteration # 39 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.5 negative rho (up, down): 9.892E+00 0.000E+00 total cpu time spent up to now is 468.4 secs total energy = -410.79014677 Ry Harris-Foulkes estimate = -1027.18598555 Ry estimated scf accuracy < 707729.13078993 Ry iteration # 40 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.2 negative rho (up, down): 8.350E-03 0.000E+00 total cpu time spent up to now is 481.1 secs total energy = 61.96711530 Ry Harris-Foulkes estimate = -432.27830737 Ry estimated scf accuracy < 627868.62298378 Ry iteration # 41 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.0 negative rho (up, down): 5.406E+00 0.000E+00 total cpu time spent up to now is 494.3 secs total energy = -334.91230709 Ry Harris-Foulkes estimate = -294.71667737 Ry estimated scf accuracy < 567539.17527867 Ry iteration # 42 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.3 negative rho (up, down): 1.365E+01 0.000E+00 total cpu time spent up to now is 505.8 secs total energy = -34.67635891 Ry Harris-Foulkes estimate = -338.01399405 Ry estimated scf accuracy < 600163.21114417 Ry iteration # 43 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.1 negative rho (up, down): 7.664E-01 0.000E+00 total cpu time spent up to now is 518.0 secs total energy = -29.38125246 Ry Harris-Foulkes estimate = -216.02299992 Ry estimated scf accuracy < 351024.21144337 Ry iteration # 44 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.7 negative rho (up, down): 9.113E+00 0.000E+00 total cpu time spent up to now is 531.5 secs total energy = -254.45509176 Ry Harris-Foulkes estimate = -273.97968215 Ry estimated scf accuracy < 561883.66092596 Ry iteration # 45 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.6 negative rho (up, down): 1.558E+01 0.000E+00 total cpu time spent up to now is 542.8 secs total energy = -142.59631475 Ry Harris-Foulkes estimate = -255.59265856 Ry estimated scf accuracy < 525714.67785247 Ry iteration # 46 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.1 negative rho (up, down): 9.530E+00 0.000E+00 total cpu time spent up to now is 554.7 secs total energy = -195.76321860 Ry Harris-Foulkes estimate = -191.80510859 Ry estimated scf accuracy < 552.04197823 Ry iteration # 47 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.0 negative rho (up, down): 1.639E+01 0.000E+00 total cpu time spent up to now is 566.4 secs total energy = -38.04776943 Ry Harris-Foulkes estimate = -276.81484130 Ry estimated scf accuracy < 564124.02154227 Ry iteration # 48 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.1 negative rho (up, down): 1.756E+00 0.000E+00 total cpu time spent up to now is 578.5 secs total energy = -55.71440322 Ry Harris-Foulkes estimate = -220.62755936 Ry estimated scf accuracy < 374131.68362542 Ry iteration # 49 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.0 negative rho (up, down): 9.284E+00 0.000E+00 total cpu time spent up to now is 591.4 secs total energy = 575.85910644 Ry Harris-Foulkes estimate = -239.32528759 Ry estimated scf accuracy < 471351.24427887 Ry iteration # 50 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 6.0 negative rho (up, down): 1.243E-01 0.000E+00 total cpu time spent up to now is 606.3 secs total energy = -249.95976294 Ry Harris-Foulkes estimate = -959.59775589 Ry estimated scf accuracy < 703974.73415528 Ry iteration # 51 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.2 negative rho (up, down): 7.684E+00 0.000E+00 total cpu time spent up to now is 621.8 secs total energy = -450.24682892 Ry Harris-Foulkes estimate = -275.89891180 Ry estimated scf accuracy < 566948.50643178 Ry iteration # 52 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.3 negative rho (up, down): 1.570E+01 0.000E+00 total cpu time spent up to now is 633.5 secs total energy = -458.71008271 Ry Harris-Foulkes estimate = -457.62944668 Ry estimated scf accuracy < 635154.65768853 Ry iteration # 53 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 3.5 negative rho (up, down): 2.161E+01 0.000E+00 total cpu time spent up to now is 643.3 secs total energy = -440.40077782 Ry Harris-Foulkes estimate = -458.80266768 Ry estimated scf accuracy < 635275.09117273 Ry iteration # 54 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 3.1 negative rho (up, down): 2.577E+01 0.000E+00 total cpu time spent up to now is 650.9 secs total energy = -426.70019518 Ry Harris-Foulkes estimate = -440.45185912 Ry estimated scf accuracy < 630714.10589288 Ry iteration # 55 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 3.0 negative rho (up, down): 2.869E+01 0.000E+00 total cpu time spent up to now is 658.9 secs total energy = -380.16751056 Ry Harris-Foulkes estimate = -426.81295720 Ry estimated scf accuracy < 627426.56668652 Ry iteration # 56 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 3.0 negative rho (up, down): 3.045E+01 0.000E+00 total cpu time spent up to now is 667.1 secs total energy = -762.36716474 Ry Harris-Foulkes estimate = -380.44929322 Ry estimated scf accuracy < 614845.50488779 Ry iteration # 57 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.2 negative rho (up, down): 3.248E+01 0.000E+00 total cpu time spent up to now is 678.1 secs total energy = -1168.09999493 Ry Harris-Foulkes estimate = -775.97953684 Ry estimated scf accuracy < 690487.13788558 Ry iteration # 58 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.1 negative rho (up, down): 3.552E+01 0.000E+00 total cpu time spent up to now is 689.5 secs total energy = -2866.62810526 Ry Harris-Foulkes estimate = -1171.10893061 Ry estimated scf accuracy < 708061.54648997 Ry iteration # 59 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.3 negative rho (up, down): 3.741E+01 0.000E+00 total cpu time spent up to now is 703.2 secs total energy = -3513.41839558 Ry Harris-Foulkes estimate = -2882.92962162 Ry estimated scf accuracy < 720286.86264041 Ry iteration # 60 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.3 negative rho (up, down): 4.297E+01 0.000E+00 total cpu time spent up to now is 714.5 secs total energy = 4127.01524708 Ry Harris-Foulkes estimate = -3514.32039886 Ry estimated scf accuracy < 721454.83874174 Ry iteration # 61 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 6.1 negative rho (up, down): 1.092E+01 0.000E+00 total cpu time spent up to now is 730.7 secs total energy = -1080.53734069 Ry Harris-Foulkes estimate = -4534.87847758 Ry estimated scf accuracy < 722034.57629836 Ry iteration # 62 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 7.6 negative rho (up, down): 1.917E-01 0.000E+00 total cpu time spent up to now is 747.6 secs total energy = -67.96245707 Ry Harris-Foulkes estimate = -1125.17612577 Ry estimated scf accuracy < 706354.42789661 Ry iteration # 63 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 7.7 negative rho (up, down): 5.939E-02 0.000E+00 total cpu time spent up to now is 762.9 secs total energy = -187.75205465 Ry Harris-Foulkes estimate = -190.49133455 Ry estimated scf accuracy < 854.05496573 Ry iteration # 64 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 3.1 negative rho (up, down): 6.350E-02 0.000E+00 total cpu time spent up to now is 772.8 secs total energy = -190.94782700 Ry Harris-Foulkes estimate = -189.07328651 Ry estimated scf accuracy < 1661.74696657 Ry iteration # 65 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.0 negative rho (up, down): 2.693E-01 0.000E+00 total cpu time spent up to now is 784.2 secs total energy = -210.12942444 Ry Harris-Foulkes estimate = -192.01550421 Ry estimated scf accuracy < 19002.64866055 Ry iteration # 66 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.0 negative rho (up, down): 8.102E+00 0.000E+00 total cpu time spent up to now is 796.9 secs total energy = 22.98865254 Ry Harris-Foulkes estimate = -298.54562394 Ry estimated scf accuracy < 584049.14192653 Ry iteration # 67 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.3 negative rho (up, down): 1.421E-01 0.000E+00 total cpu time spent up to now is 810.1 secs total energy = -61.74916235 Ry Harris-Foulkes estimate = -271.25881759 Ry estimated scf accuracy < 555222.75263062 Ry iteration # 68 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.4 negative rho (up, down): 1.461E+00 0.000E+00 total cpu time spent up to now is 823.2 secs total energy = -272.60833872 Ry Harris-Foulkes estimate = -200.60692236 Ry estimated scf accuracy < 189887.13769345 Ry iteration # 69 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.0 negative rho (up, down): 1.009E+01 0.000E+00 total cpu time spent up to now is 835.8 secs total energy = -217.71561107 Ry Harris-Foulkes estimate = -319.30280190 Ry estimated scf accuracy < 591882.54680607 Ry iteration # 70 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.9 negative rho (up, down): 1.512E+01 0.000E+00 total cpu time spent up to now is 847.6 secs total energy = -47.23232516 Ry Harris-Foulkes estimate = -222.75709185 Ry estimated scf accuracy < 434988.20447835 Ry iteration # 71 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.1 negative rho (up, down): 3.778E-01 0.000E+00 total cpu time spent up to now is 859.3 secs total energy = 63.32577032 Ry Harris-Foulkes estimate = -234.42372850 Ry estimated scf accuracy < 510899.20983712 Ry iteration # 72 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.1 negative rho (up, down): 8.757E+00 0.000E+00 total cpu time spent up to now is 872.0 secs total energy = -22.74304160 Ry Harris-Foulkes estimate = -330.28092539 Ry estimated scf accuracy < 594778.53602275 Ry iteration # 73 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.2 negative rho (up, down): 1.494E-01 0.000E+00 total cpu time spent up to now is 884.0 secs total energy = -114.70160283 Ry Harris-Foulkes estimate = -226.75492042 Ry estimated scf accuracy < 511601.19343059 Ry iteration # 74 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.3 negative rho (up, down): 1.099E-01 0.000E+00 total cpu time spent up to now is 896.5 secs total energy = -184.93229119 Ry Harris-Foulkes estimate = -186.20745545 Ry estimated scf accuracy < 1471.70810494 Ry iteration # 75 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.0 negative rho (up, down): 7.014E-02 0.000E+00 total cpu time spent up to now is 906.9 secs total energy = -186.04353849 Ry Harris-Foulkes estimate = -185.35068279 Ry estimated scf accuracy < 10.32086445 Ry iteration # 76 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.0 negative rho (up, down): 1.086E+00 0.000E+00 total cpu time spent up to now is 920.9 secs total energy = -224.52156513 Ry Harris-Foulkes estimate = -192.96257402 Ry estimated scf accuracy < 103808.56376447 Ry iteration # 77 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.0 negative rho (up, down): 9.400E+00 0.000E+00 total cpu time spent up to now is 933.0 secs total energy = -8.15147082 Ry Harris-Foulkes estimate = -256.29045458 Ry estimated scf accuracy < 551647.72525472 Ry iteration # 78 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.0 negative rho (up, down): 1.279E-01 0.000E+00 total cpu time spent up to now is 945.2 secs total energy = -66.58753745 Ry Harris-Foulkes estimate = -249.60094122 Ry estimated scf accuracy < 549886.60604090 Ry iteration # 79 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.1 negative rho (up, down): 1.219E+00 0.000E+00 total cpu time spent up to now is 958.0 secs total energy = -182.73610903 Ry Harris-Foulkes estimate = -197.78187585 Ry estimated scf accuracy < 147952.04164571 Ry iteration # 80 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.0 negative rho (up, down): 9.115E-01 0.000E+00 total cpu time spent up to now is 969.5 secs total energy = -163.04121711 Ry Harris-Foulkes estimate = -191.04018905 Ry estimated scf accuracy < 6350.79657315 Ry iteration # 81 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.1 negative rho (up, down): 3.694E+00 0.000E+00 total cpu time spent up to now is 981.6 secs total energy = -246.09155100 Ry Harris-Foulkes estimate = -357.52540646 Ry estimated scf accuracy < 603392.25662846 Ry iteration # 82 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.4 negative rho (up, down): 1.182E+01 0.000E+00 total cpu time spent up to now is 993.5 secs total energy = -403.80368889 Ry Harris-Foulkes estimate = -249.11092417 Ry estimated scf accuracy < 545918.51058728 Ry iteration # 83 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.1 negative rho (up, down): 1.867E+01 0.000E+00 total cpu time spent up to now is 1004.5 secs total energy = -245.20832012 Ry Harris-Foulkes estimate = -411.53897211 Ry estimated scf accuracy < 622981.84303905 Ry iteration # 84 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.0 negative rho (up, down): 2.284E+01 0.000E+00 total cpu time spent up to now is 1015.8 secs total energy = -394.98981901 Ry Harris-Foulkes estimate = -249.06139511 Ry estimated scf accuracy < 551240.39445561 Ry iteration # 85 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.0 negative rho (up, down): 2.649E+01 0.000E+00 total cpu time spent up to now is 1026.3 secs total energy = -621.10886611 Ry Harris-Foulkes estimate = -400.51978260 Ry estimated scf accuracy < 620318.66531891 Ry iteration # 86 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.0 negative rho (up, down): 2.983E+01 0.000E+00 total cpu time spent up to now is 1037.6 secs total energy = 45.33279172 Ry Harris-Foulkes estimate = -625.92298833 Ry estimated scf accuracy < 671875.35911782 Ry iteration # 87 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.0 negative rho (up, down): 7.564E+00 0.000E+00 total cpu time spent up to now is 1050.2 secs total energy = 129.09328245 Ry Harris-Foulkes estimate = -271.52827481 Ry estimated scf accuracy < 556459.65991933 Ry iteration # 88 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 5.0 negative rho (up, down): 1.549E+01 0.000E+00 total cpu time spent up to now is 1062.9 secs total energy = -315.53539404 Ry Harris-Foulkes estimate = -387.18199067 Ry estimated scf accuracy < 616309.34319748 Ry iteration # 89 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.0 negative rho (up, down): 2.099E+01 0.000E+00 total cpu time spent up to now is 1073.8 secs total energy = -769.25769641 Ry Harris-Foulkes estimate = -316.56770216 Ry estimated scf accuracy < 593747.37025601 Ry iteration # 90 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.2 negative rho (up, down): 2.598E+01 0.000E+00 total cpu time spent up to now is 1085.4 secs total energy = -344.65533809 Ry Harris-Foulkes estimate = -790.98063366 Ry estimated scf accuracy < 690008.08083905 Ry iteration # 91 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.2 negative rho (up, down): 2.861E+01 0.000E+00 total cpu time spent up to now is 1096.7 secs total energy = -537.52075839 Ry Harris-Foulkes estimate = -356.12226051 Ry estimated scf accuracy < 606561.27588700 Ry iteration # 92 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.0 negative rho (up, down): 3.097E+01 0.000E+00 total cpu time spent up to now is 1107.5 secs total energy = -451.20702816 Ry Harris-Foulkes estimate = -541.11233172 Ry estimated scf accuracy < 653186.96452399 Ry iteration # 93 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.0 negative rho (up, down): 3.242E+01 0.000E+00 total cpu time spent up to now is 1118.3 secs total energy = -542.13502724 Ry Harris-Foulkes estimate = -451.97654393 Ry estimated scf accuracy < 631962.44567575 Ry iteration # 94 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.0 negative rho (up, down): 3.366E+01 0.000E+00 total cpu time spent up to now is 1128.2 secs total energy = -472.57291190 Ry Harris-Foulkes estimate = -542.89124478 Ry estimated scf accuracy < 652844.59621900 Ry iteration # 95 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 3.8 negative rho (up, down): 3.426E+01 0.000E+00 total cpu time spent up to now is 1137.3 secs total energy = -868.54363425 Ry Harris-Foulkes estimate = -472.99520616 Ry estimated scf accuracy < 636816.01954195 Ry iteration # 96 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.1 negative rho (up, down): 3.934E+01 0.000E+00 total cpu time spent up to now is 1148.4 secs total energy = 5866.94252995 Ry Harris-Foulkes estimate = -879.72608579 Ry estimated scf accuracy < 696417.88797930 Ry iteration # 97 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 7.0 negative rho (up, down): 1.031E+01 0.000E+00 total cpu time spent up to now is 1165.7 secs total energy = -629.16771781 Ry Harris-Foulkes estimate = -6264.63983898 Ry estimated scf accuracy < 724591.02481657 Ry iteration # 98 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 6.3 negative rho (up, down): 3.973E-01 0.000E+00 total cpu time spent up to now is 1180.7 secs total energy = -221.90638843 Ry Harris-Foulkes estimate = -679.87671007 Ry estimated scf accuracy < 675949.81943328 Ry iteration # 99 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 6.8 negative rho (up, down): 6.660E+00 0.000E+00 total cpu time spent up to now is 1195.8 secs total energy = -626.04730023 Ry Harris-Foulkes estimate = -243.16788566 Ry estimated scf accuracy < 509167.53273191 Ry iteration #100 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.6 negative rho (up, down): 1.540E+01 0.000E+00 total cpu time spent up to now is 1207.9 secs total energy = -173.10942413 Ry Harris-Foulkes estimate = -670.65402870 Ry estimated scf accuracy < 677643.98402120 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file TcN.save init_run : 6.80s CPU 19.38s WALL ( 1 calls) electrons : 1153.18s CPU 1168.99s WALL ( 1 calls) Called by init_run: wfcinit : 2.23s CPU 3.09s WALL ( 1 calls) potinit : 0.18s CPU 1.36s WALL ( 1 calls) Called by electrons: c_bands : 1066.09s CPU 1079.15s WALL ( 100 calls) sum_band : 80.20s CPU 81.36s WALL ( 100 calls) v_of_rho : 0.43s CPU 1.21s WALL ( 101 calls) v_h : 0.03s CPU 0.08s WALL ( 101 calls) v_xc : 0.40s CPU 0.87s WALL ( 101 calls) newd : 5.70s CPU 5.91s WALL ( 101 calls) mix_rho : 0.54s CPU 1.46s WALL ( 100 calls) Called by c_bands: init_us_2 : 0.51s CPU 1.54s WALL ( 23316 calls) cegterg : 1048.17s CPU 1057.09s WALL ( 11600 calls) Called by sum_band: sum_band:bec : 3.45s CPU 7.41s WALL ( 11600 calls) addusdens : 1.95s CPU 1.94s WALL ( 100 calls) Called by *egterg: h_psi : 553.60s CPU 580.80s WALL ( 64679 calls) s_psi : 30.31s CPU 35.43s WALL ( 64679 calls) g_psi : 0.54s CPU 0.95s WALL ( 52963 calls) cdiaghg : 276.18s CPU 270.24s WALL ( 64563 calls) cegterg:over : 90.06s CPU 75.70s WALL ( 52963 calls) cegterg:upda : 2.69s CPU 8.47s WALL ( 52963 calls) cegterg:last : 2.66s CPU 7.02s WALL ( 19577 calls) Called by h_psi: h_psi:vloc : 484.08s CPU 515.39s WALL ( 64679 calls) h_psi:vnl : 69.36s CPU 64.65s WALL ( 64679 calls) add_vuspsi : 8.57s CPU 23.67s WALL ( 64679 calls) General routines calbec : 73.54s CPU 49.54s WALL ( 76279 calls) fft : 1.37s CPU 2.44s WALL ( 3123 calls) ffts : 0.14s CPU 0.14s WALL ( 804 calls) fftw : 518.79s CPU 548.56s WALL ( 6229076 calls) interpolate : 0.48s CPU 0.50s WALL ( 804 calls) davcio : 0.01s CPU 0.27s WALL ( 134 calls) Parallel routines fft_scatter : 346.85s CPU 380.19s WALL ( 6233003 calls) PWSCF : 19m25.25s CPU 20m 9.93s WALL This run was terminated on: 10:58: 5 26Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=