Program PWSCF v.5.1.1 starts on 28Jun2015 at 17: 1:36 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 10 5 1 320 122 17 Max 11 6 2 331 138 26 Sum 511 283 85 15639 6219 1123 bravais-lattice index = 14 lattice parameter (alat) = 4.7923 a.u. unit-cell volume = 157.8234 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 325.0000 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)= 4.792345 celldm(2)= 1.000000 celldm(3)= 1.655757 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.655757 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.603953 ) PseudoPot. # 1 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 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 B 3.00 10.81100 B( 1.00) N 5.00 14.00670 N( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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 ) ( 0 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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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= 84 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013774 k( 2) = ( 0.0000000 0.0000000 0.1006589), wk = 0.0027548 k( 3) = ( 0.0000000 0.0000000 0.2013178), wk = 0.0027548 k( 4) = ( 0.0000000 0.0000000 -0.3019767), wk = 0.0013774 k( 5) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0082645 k( 6) = ( 0.0000000 0.1049728 0.1006589), wk = 0.0082645 k( 7) = ( 0.0000000 0.1049728 0.2013178), wk = 0.0082645 k( 8) = ( 0.0000000 0.1049728 -0.3019767), wk = 0.0082645 k( 9) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0082645 k( 10) = ( 0.0000000 0.2099456 0.1006589), wk = 0.0082645 k( 11) = ( 0.0000000 0.2099456 0.2013178), wk = 0.0082645 k( 12) = ( 0.0000000 0.2099456 -0.3019767), wk = 0.0082645 k( 13) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0082645 k( 14) = ( 0.0000000 0.3149183 0.1006589), wk = 0.0082645 k( 15) = ( 0.0000000 0.3149183 0.2013178), wk = 0.0082645 k( 16) = ( 0.0000000 0.3149183 -0.3019767), wk = 0.0082645 k( 17) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0082645 k( 18) = ( 0.0000000 0.4198911 0.1006589), wk = 0.0082645 k( 19) = ( 0.0000000 0.4198911 0.2013178), wk = 0.0082645 k( 20) = ( 0.0000000 0.4198911 -0.3019767), wk = 0.0082645 k( 21) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0082645 k( 22) = ( 0.0000000 0.5248639 0.1006589), wk = 0.0082645 k( 23) = ( 0.0000000 0.5248639 0.2013178), wk = 0.0082645 k( 24) = ( 0.0000000 0.5248639 -0.3019767), wk = 0.0082645 k( 25) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0082645 k( 26) = ( 0.0909091 0.1574592 0.1006589), wk = 0.0165289 k( 27) = ( 0.0909091 0.1574592 0.2013178), wk = 0.0165289 k( 28) = ( 0.0909091 0.1574592 -0.3019767), wk = 0.0082645 k( 29) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.2624319 0.1006589), wk = 0.0165289 k( 31) = ( 0.0909091 0.2624319 0.2013178), wk = 0.0165289 k( 32) = ( 0.0909091 0.2624319 -0.3019767), wk = 0.0165289 k( 33) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0165289 k( 34) = ( 0.0909091 0.3674047 0.1006589), wk = 0.0165289 k( 35) = ( 0.0909091 0.3674047 0.2013178), wk = 0.0165289 k( 36) = ( 0.0909091 0.3674047 -0.3019767), wk = 0.0165289 k( 37) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0165289 k( 38) = ( 0.0909091 0.4723775 0.1006589), wk = 0.0165289 k( 39) = ( 0.0909091 0.4723775 0.2013178), wk = 0.0165289 k( 40) = ( 0.0909091 0.4723775 -0.3019767), wk = 0.0165289 k( 41) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0082645 k( 42) = ( 0.0909091 0.5773503 0.1006589), wk = 0.0165289 k( 43) = ( 0.0909091 0.5773503 0.2013178), wk = 0.0165289 k( 44) = ( 0.0909091 0.5773503 -0.3019767), wk = 0.0082645 k( 45) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0082645 k( 46) = ( 0.1818182 0.3149183 0.1006589), wk = 0.0165289 k( 47) = ( 0.1818182 0.3149183 0.2013178), wk = 0.0165289 k( 48) = ( 0.1818182 0.3149183 -0.3019767), wk = 0.0082645 k( 49) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0165289 k( 50) = ( 0.1818182 0.4198911 0.1006589), wk = 0.0165289 k( 51) = ( 0.1818182 0.4198911 0.2013178), wk = 0.0165289 k( 52) = ( 0.1818182 0.4198911 -0.3019767), wk = 0.0165289 k( 53) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0165289 k( 54) = ( 0.1818182 0.5248639 0.1006589), wk = 0.0165289 k( 55) = ( 0.1818182 0.5248639 0.2013178), wk = 0.0165289 k( 56) = ( 0.1818182 0.5248639 -0.3019767), wk = 0.0165289 k( 57) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 0.4723775 0.1006589), wk = 0.0165289 k( 59) = ( 0.2727273 0.4723775 0.2013178), wk = 0.0165289 k( 60) = ( 0.2727273 0.4723775 -0.3019767), wk = 0.0082645 k( 61) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0082645 k( 62) = ( 0.2727273 0.5773503 0.1006589), wk = 0.0165289 k( 63) = ( 0.2727273 0.5773503 0.2013178), wk = 0.0165289 k( 64) = ( 0.2727273 0.5773503 -0.3019767), wk = 0.0082645 k( 65) = ( 0.0000000 -0.1049728 0.1006589), wk = 0.0082645 k( 66) = ( 0.0000000 -0.1049728 0.2013178), wk = 0.0082645 k( 67) = ( 0.0000000 -0.2099456 0.1006589), wk = 0.0082645 k( 68) = ( 0.0000000 -0.2099456 0.2013178), wk = 0.0082645 k( 69) = ( 0.0000000 -0.3149183 0.1006589), wk = 0.0082645 k( 70) = ( 0.0000000 -0.3149183 0.2013178), wk = 0.0082645 k( 71) = ( 0.0000000 -0.4198911 0.1006589), wk = 0.0082645 k( 72) = ( 0.0000000 -0.4198911 0.2013178), wk = 0.0082645 k( 73) = ( 0.0000000 -0.5248639 0.1006589), wk = 0.0082645 k( 74) = ( 0.0000000 -0.5248639 0.2013178), wk = 0.0082645 k( 75) = ( -0.0909091 -0.2624319 0.1006589), wk = 0.0165289 k( 76) = ( -0.0909091 -0.2624319 0.2013178), wk = 0.0165289 k( 77) = ( -0.0909091 -0.3674047 0.1006589), wk = 0.0165289 k( 78) = ( -0.0909091 -0.3674047 0.2013178), wk = 0.0165289 k( 79) = ( -0.0909091 -0.4723775 0.1006589), wk = 0.0165289 k( 80) = ( -0.0909091 -0.4723775 0.2013178), wk = 0.0165289 k( 81) = ( -0.1818182 -0.4198911 0.1006589), wk = 0.0165289 k( 82) = ( -0.1818182 -0.4198911 0.2013178), wk = 0.0165289 k( 83) = ( -0.1818182 -0.5248639 0.1006589), wk = 0.0165289 k( 84) = ( -0.1818182 -0.5248639 0.2013178), wk = 0.0165289 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013774 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0027548 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027548 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0013774 k( 5) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0082645 k( 6) = ( 0.0000000 0.0909091 0.1666667), wk = 0.0082645 k( 7) = ( 0.0000000 0.0909091 0.3333333), wk = 0.0082645 k( 8) = ( 0.0000000 0.0909091 -0.5000000), wk = 0.0082645 k( 9) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0082645 k( 10) = ( 0.0000000 0.1818182 0.1666667), wk = 0.0082645 k( 11) = ( 0.0000000 0.1818182 0.3333333), wk = 0.0082645 k( 12) = ( 0.0000000 0.1818182 -0.5000000), wk = 0.0082645 k( 13) = ( 0.0000000 0.2727273 -0.0000000), wk = 0.0082645 k( 14) = ( 0.0000000 0.2727273 0.1666667), wk = 0.0082645 k( 15) = ( 0.0000000 0.2727273 0.3333333), wk = 0.0082645 k( 16) = ( 0.0000000 0.2727273 -0.5000000), wk = 0.0082645 k( 17) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0082645 k( 18) = ( 0.0000000 0.3636364 0.1666667), wk = 0.0082645 k( 19) = ( 0.0000000 0.3636364 0.3333333), wk = 0.0082645 k( 20) = ( 0.0000000 0.3636364 -0.5000000), wk = 0.0082645 k( 21) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0082645 k( 22) = ( 0.0000000 0.4545455 0.1666667), wk = 0.0082645 k( 23) = ( 0.0000000 0.4545455 0.3333333), wk = 0.0082645 k( 24) = ( 0.0000000 0.4545455 -0.5000000), wk = 0.0082645 k( 25) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0082645 k( 26) = ( 0.0909091 0.0909091 0.1666667), wk = 0.0165289 k( 27) = ( 0.0909091 0.0909091 0.3333333), wk = 0.0165289 k( 28) = ( 0.0909091 0.0909091 -0.5000000), wk = 0.0082645 k( 29) = ( 0.0909091 0.1818182 0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.1818182 0.1666667), wk = 0.0165289 k( 31) = ( 0.0909091 0.1818182 0.3333333), wk = 0.0165289 k( 32) = ( 0.0909091 0.1818182 -0.5000000), wk = 0.0165289 k( 33) = ( 0.0909091 0.2727273 -0.0000000), wk = 0.0165289 k( 34) = ( 0.0909091 0.2727273 0.1666667), wk = 0.0165289 k( 35) = ( 0.0909091 0.2727273 0.3333333), wk = 0.0165289 k( 36) = ( 0.0909091 0.2727273 -0.5000000), wk = 0.0165289 k( 37) = ( 0.0909091 0.3636364 0.0000000), wk = 0.0165289 k( 38) = ( 0.0909091 0.3636364 0.1666667), wk = 0.0165289 k( 39) = ( 0.0909091 0.3636364 0.3333333), wk = 0.0165289 k( 40) = ( 0.0909091 0.3636364 -0.5000000), wk = 0.0165289 k( 41) = ( 0.0909091 0.4545455 -0.0000000), wk = 0.0082645 k( 42) = ( 0.0909091 0.4545455 0.1666667), wk = 0.0165289 k( 43) = ( 0.0909091 0.4545455 0.3333333), wk = 0.0165289 k( 44) = ( 0.0909091 0.4545455 -0.5000000), wk = 0.0082645 k( 45) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0082645 k( 46) = ( 0.1818182 0.1818182 0.1666667), wk = 0.0165289 k( 47) = ( 0.1818182 0.1818182 0.3333333), wk = 0.0165289 k( 48) = ( 0.1818182 0.1818182 -0.5000000), wk = 0.0082645 k( 49) = ( 0.1818182 0.2727273 -0.0000000), wk = 0.0165289 k( 50) = ( 0.1818182 0.2727273 0.1666667), wk = 0.0165289 k( 51) = ( 0.1818182 0.2727273 0.3333333), wk = 0.0165289 k( 52) = ( 0.1818182 0.2727273 -0.5000000), wk = 0.0165289 k( 53) = ( 0.1818182 0.3636364 0.0000000), wk = 0.0165289 k( 54) = ( 0.1818182 0.3636364 0.1666667), wk = 0.0165289 k( 55) = ( 0.1818182 0.3636364 0.3333333), wk = 0.0165289 k( 56) = ( 0.1818182 0.3636364 -0.5000000), wk = 0.0165289 k( 57) = ( 0.2727273 0.2727273 -0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 0.2727273 0.1666667), wk = 0.0165289 k( 59) = ( 0.2727273 0.2727273 0.3333333), wk = 0.0165289 k( 60) = ( 0.2727273 0.2727273 -0.5000000), wk = 0.0082645 k( 61) = ( 0.2727273 0.3636364 -0.0000000), wk = 0.0082645 k( 62) = ( 0.2727273 0.3636364 0.1666667), wk = 0.0165289 k( 63) = ( 0.2727273 0.3636364 0.3333333), wk = 0.0165289 k( 64) = ( 0.2727273 0.3636364 -0.5000000), wk = 0.0082645 k( 65) = ( 0.0000000 -0.0909091 0.1666667), wk = 0.0082645 k( 66) = ( 0.0000000 -0.0909091 0.3333333), wk = 0.0082645 k( 67) = ( 0.0000000 -0.1818182 0.1666667), wk = 0.0082645 k( 68) = ( 0.0000000 -0.1818182 0.3333333), wk = 0.0082645 k( 69) = ( 0.0000000 -0.2727273 0.1666667), wk = 0.0082645 k( 70) = ( 0.0000000 -0.2727273 0.3333333), wk = 0.0082645 k( 71) = ( 0.0000000 -0.3636364 0.1666667), wk = 0.0082645 k( 72) = ( 0.0000000 -0.3636364 0.3333333), wk = 0.0082645 k( 73) = ( 0.0000000 -0.4545455 0.1666667), wk = 0.0082645 k( 74) = ( 0.0000000 -0.4545455 0.3333333), wk = 0.0082645 k( 75) = ( -0.0909091 -0.1818182 0.1666667), wk = 0.0165289 k( 76) = ( -0.0909091 -0.1818182 0.3333333), wk = 0.0165289 k( 77) = ( -0.0909091 -0.2727273 0.1666667), wk = 0.0165289 k( 78) = ( -0.0909091 -0.2727273 0.3333333), wk = 0.0165289 k( 79) = ( -0.0909091 -0.3636364 0.1666667), wk = 0.0165289 k( 80) = ( -0.0909091 -0.3636364 0.3333333), wk = 0.0165289 k( 81) = ( -0.1818182 -0.2727273 0.1666667), wk = 0.0165289 k( 82) = ( -0.1818182 -0.2727273 0.3333333), wk = 0.0165289 k( 83) = ( -0.1818182 -0.3636364 0.1666667), wk = 0.0165289 k( 84) = ( -0.1818182 -0.3636364 0.3333333), wk = 0.0165289 Dense grid: 15639 G-vectors FFT dimensions: ( 27, 27, 45) Smooth grid: 6219 G-vectors FFT dimensions: ( 24, 24, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 34, 24) NL pseudopotentials 0.01 Mb ( 17, 56) Each V/rho on FFT grid 0.01 Mb ( 729) Each G-vector array 0.00 Mb ( 322) G-vector shells 0.00 Mb ( 166) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.05 Mb ( 34, 96) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.04 Mb ( 56, 2, 24) Arrays for rho mixing 0.09 Mb ( 729, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 15.99942, renormalised to 16.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 43.1 secs per-process dynamical memory: 15.5 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 49.3 secs total energy = -53.87626472 Ry Harris-Foulkes estimate = -54.02767208 Ry estimated scf accuracy < 0.44860672 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 1.0 total cpu time spent up to now is 51.9 secs total energy = -53.88590203 Ry Harris-Foulkes estimate = -53.90981909 Ry estimated scf accuracy < 0.08222352 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.14E-04, avg # of iterations = 2.5 total cpu time spent up to now is 55.0 secs total energy = -53.89066567 Ry Harris-Foulkes estimate = -53.89531113 Ry estimated scf accuracy < 0.01762482 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 2.3 total cpu time spent up to now is 58.0 secs total energy = -53.89229523 Ry Harris-Foulkes estimate = -53.89448159 Ry estimated scf accuracy < 0.00572319 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.58E-05, avg # of iterations = 1.3 total cpu time spent up to now is 60.3 secs total energy = -53.89243354 Ry Harris-Foulkes estimate = -53.89273808 Ry estimated scf accuracy < 0.00072082 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.51E-06, avg # of iterations = 2.4 total cpu time spent up to now is 63.3 secs total energy = -53.89254298 Ry Harris-Foulkes estimate = -53.89255430 Ry estimated scf accuracy < 0.00003022 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 2.0 total cpu time spent up to now is 66.0 secs total energy = -53.89254646 Ry Harris-Foulkes estimate = -53.89254691 Ry estimated scf accuracy < 0.00000233 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 2.0 total cpu time spent up to now is 68.7 secs total energy = -53.89254715 Ry Harris-Foulkes estimate = -53.89254687 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.67E-10, avg # of iterations = 2.0 total cpu time spent up to now is 71.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 761 PWs) bands (ev): -9.0524 -9.0524 -4.8568 -4.8568 0.4549 0.4549 9.3420 9.3420 9.3539 9.3539 11.2399 11.2399 11.4817 11.4817 11.4958 11.4958 20.0046 20.0046 20.0095 20.0095 20.1755 20.1755 21.2078 21.2078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1007 ( 755 PWs) bands (ev): -8.8851 -8.8851 -5.4329 -5.4329 1.3294 1.3294 9.4605 9.4605 9.4725 9.4725 10.3312 10.3312 11.3036 11.3036 11.3178 11.3178 20.2047 20.2047 20.2098 20.2098 20.5604 20.5604 21.2013 21.2013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2013 ( 785 PWs) bands (ev): -8.3891 -8.3891 -6.5386 -6.5386 3.3078 3.3078 8.2196 8.2196 9.7978 9.7978 9.8102 9.8102 10.8513 10.8513 10.8649 10.8649 20.7606 20.7606 20.7663 20.7663 21.0158 21.0158 21.1850 21.1850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3020 ( 772 PWs) bands (ev): -7.5866 -7.5866 -7.5865 -7.5865 5.7259 5.7259 5.7263 5.7263 10.2970 10.2970 10.2970 10.2970 10.3098 10.3098 10.3099 10.3099 21.1518 21.1519 21.1520 21.1520 21.5680 21.5681 21.5742 21.5744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.0000 ( 763 PWs) bands (ev): -8.8711 -8.8711 -4.7175 -4.7174 0.6350 0.6352 8.5265 8.5268 9.0105 9.0105 10.8075 10.8088 11.0603 11.0620 11.2971 11.2972 19.7090 19.7115 20.3715 20.3716 20.4756 20.4789 21.7830 21.7832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.1007 ( 760 PWs) bands (ev): -8.7047 -8.7047 -5.2830 -5.2829 1.4915 1.4916 8.6526 8.6529 9.1349 9.1349 10.1061 10.1065 10.7515 10.7522 11.1030 11.1030 19.8041 19.8052 20.5961 20.5962 20.8488 20.8506 21.7754 21.7758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.2013 ( 769 PWs) bands (ev): -8.2114 -8.2114 -6.3749 -6.3749 3.4314 3.4315 8.1697 8.1701 9.0251 9.0252 9.4901 9.4902 10.2032 10.2034 10.6130 10.6130 20.3078 20.3080 21.2061 21.2061 21.2520 21.2527 21.7495 21.7499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.3020 ( 780 PWs) bands (ev): -7.4142 -7.4142 -7.4140 -7.4140 5.7875 5.7876 5.7878 5.7879 9.5719 9.5720 9.5720 9.5720 10.0190 10.0190 10.0190 10.0190 21.0449 21.0451 21.0453 21.0454 21.8054 21.8056 21.8060 21.8062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.0000 ( 769 PWs) bands (ev): -8.3341 -8.3341 -4.3228 -4.3226 1.1672 1.1675 6.6124 6.6129 8.2480 8.2480 9.1730 9.1737 10.5207 10.5208 10.7880 10.7881 19.2503 19.2519 20.8815 20.8841 21.1948 21.1949 22.6018 22.6024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.1007 ( 769 PWs) bands (ev): -8.1706 -8.1706 -4.8526 -4.8524 1.9572 1.9575 6.7648 6.7653 8.3823 8.3823 8.7441 8.7447 10.1467 10.1468 10.5645 10.5645 19.1913 19.1924 20.9551 20.9568 21.4876 21.4876 22.5220 22.5224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.2013 ( 768 PWs) bands (ev): -7.6867 -7.6867 -5.8980 -5.8979 3.7393 3.7394 7.1768 7.1785 7.6505 7.6521 8.7679 8.7679 9.1070 9.1071 10.0090 10.0090 19.4706 19.4709 20.8591 20.8597 22.2525 22.2525 22.3624 22.3630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.3020 ( 764 PWs) bands (ev): -6.9072 -6.9071 -6.9070 -6.9070 5.7927 5.7930 5.7930 5.7933 8.0285 8.0285 8.0287 8.0287 9.3479 9.3479 9.3480 9.3480 20.1851 20.1852 20.1852 20.1853 22.7399 22.7401 22.7408 22.7411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.0000 ( 773 PWs) bands (ev): -7.4664 -7.4664 -3.7682 -3.7679 2.0192 2.0196 4.4481 4.4488 7.1980 7.1991 7.4416 7.4416 9.6188 9.6192 10.1707 10.1707 18.8039 18.8052 20.8807 20.8832 21.9037 21.9037 22.7047 22.7058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.1007 ( 778 PWs) bands (ev): -7.3093 -7.3093 -4.2221 -4.2219 2.5879 2.5882 4.7260 4.7269 6.7563 6.7575 7.5832 7.5833 9.5421 9.5423 9.9251 9.9251 18.6845 18.6855 20.4711 20.4726 22.2939 22.2939 22.5498 22.5499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.2013 ( 774 PWs) bands (ev): -6.8458 -6.8458 -5.1637 -5.1636 3.7037 3.7038 5.5032 5.5059 6.0130 6.0157 7.9916 7.9916 8.8150 8.8150 9.3205 9.3205 18.7105 18.7109 20.0205 20.0210 22.2647 22.2647 23.2993 23.2994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.3020 ( 772 PWs) bands (ev): -6.1055 -6.1055 -6.1054 -6.1053 4.7454 4.7455 4.7457 4.7458 7.3321 7.3323 7.3324 7.3326 8.6093 8.6093 8.6094 8.6094 19.3043 19.3044 19.3045 19.3045 22.8623 22.8626 22.8627 22.8629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.0000 ( 787 PWs) bands (ev): -6.3354 -6.3353 -3.3293 -3.3289 2.6589 2.6604 3.1367 3.1401 5.3168 5.3188 6.8182 6.8182 8.4236 8.4241 9.6577 9.6577 18.4793 18.4802 20.1698 20.1715 22.2125 22.2125 23.3699 23.3718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.1007 ( 781 PWs) bands (ev): -6.1920 -6.1919 -3.6294 -3.6291 2.2773 2.2773 4.0942 4.0974 4.9140 4.9172 6.9643 6.9643 8.6667 8.6670 9.3992 9.3992 18.3992 18.4001 19.6350 19.6363 22.6876 22.6877 22.7200 22.7206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.2013 ( 776 PWs) bands (ev): -5.7734 -5.7734 -4.3368 -4.3366 2.3607 2.3607 3.7675 3.7681 5.9538 5.9544 7.3858 7.3858 8.6113 8.6113 8.7660 8.7660 18.2203 18.2207 19.1805 19.1809 21.9790 21.9793 23.5590 23.5590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.3020 ( 774 PWs) bands (ev): -5.1219 -5.1219 -5.1218 -5.1217 2.9195 2.9195 2.9196 2.9197 7.5803 7.5804 7.5806 7.5807 8.0258 8.0258 8.0258 8.0258 18.6110 18.6111 18.6111 18.6112 22.2508 22.2508 22.2510 22.2510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.0000 ( 784 PWs) bands (ev): -5.1750 -5.1749 -3.4820 -3.4818 1.9455 1.9456 3.7647 3.7681 4.3608 4.3643 6.4853 6.4853 7.2681 7.2684 9.3748 9.3748 18.3224 18.3228 19.6119 19.6125 22.2748 22.2748 23.1772 23.1778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.1007 ( 783 PWs) bands (ev): -5.0615 -5.0614 -3.5681 -3.5679 1.5761 1.5761 3.2735 3.2741 5.0975 5.0982 6.6334 6.6335 7.7535 7.7537 9.1104 9.1104 18.3594 18.3600 18.9862 18.9869 22.7928 22.7928 22.9912 22.9917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.2013 ( 774 PWs) bands (ev): -4.7426 -4.7426 -3.8505 -3.8503 1.2953 1.2953 2.3234 2.3235 6.5565 6.5566 7.0610 7.0610 8.2800 8.2800 8.4642 8.4642 18.0779 18.0782 18.5651 18.5654 22.0532 22.0535 22.6936 22.6939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.3020 ( 776 PWs) bands (ev): -4.2924 -4.2923 -4.2923 -4.2922 1.5719 1.5720 1.5720 1.5720 7.7107 7.7107 7.7107 7.7107 7.8463 7.8464 7.8467 7.8467 18.2180 18.2181 18.2181 18.2181 21.7281 21.7281 21.7283 21.7283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.0000 ( 765 PWs) bands (ev): -8.5119 -8.5119 -4.4498 -4.4496 0.9914 0.9917 7.3452 7.3455 8.1868 8.1872 9.8684 9.8694 10.7110 10.7113 10.8034 10.8035 19.7527 19.7549 20.4902 20.4904 20.8722 20.8754 22.6530 22.6533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.1007 ( 767 PWs) bands (ev): -8.3473 -8.3473 -4.9923 -4.9921 1.8066 1.8069 7.4863 7.4865 8.2931 8.2938 9.4050 9.4062 10.3310 10.3314 10.5834 10.5835 19.6995 19.7005 20.7056 20.7058 21.1857 21.1874 22.5922 22.5923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.2013 ( 769 PWs) bands (ev): -7.8601 -7.8601 -6.0543 -6.0542 3.6524 3.6525 7.8571 7.8582 7.8968 7.8969 8.7589 8.7608 9.5141 9.5147 10.0414 10.0415 20.0865 20.0866 21.1806 21.1808 21.5551 21.5557 22.0688 22.0697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.3020 ( 768 PWs) bands (ev): -7.0743 -7.0742 -7.0741 -7.0741 5.8407 5.8410 5.8410 5.8413 8.5187 8.5187 8.5195 8.5195 9.4311 9.4311 9.4318 9.4319 20.9486 20.9487 20.9517 20.9518 21.6324 21.6325 21.6342 21.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.0000 ( 782 PWs) bands (ev): -7.8084 -7.8084 -3.9681 -3.9678 1.6862 1.6866 5.4971 5.4975 6.9934 6.9937 8.4087 8.4100 10.0150 10.0182 10.0621 10.0645 19.5971 19.5987 20.8210 20.8259 21.4715 21.4761 22.9120 22.9130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.1007 ( 777 PWs) bands (ev): -7.6484 -7.6484 -4.4561 -4.4559 2.3807 2.3811 5.6885 5.6890 7.0226 7.0229 8.0604 8.0617 9.7528 9.7544 9.9092 9.9103 19.4562 19.4573 20.9038 20.9076 21.5589 21.5620 22.8107 22.8116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.2013 ( 771 PWs) bands (ev): -7.1758 -7.1758 -5.4452 -5.4451 3.8942 3.8944 6.2479 6.2494 6.6390 6.6399 7.8802 7.8813 8.9660 8.9676 9.2608 9.2618 19.5571 19.5578 20.8786 20.8797 21.9954 21.9967 22.5467 22.5484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.3020 ( 760 PWs) bands (ev): -6.4177 -6.4177 -6.4176 -6.4175 5.4125 5.4127 5.4132 5.4133 7.4328 7.4328 7.4349 7.4350 8.5770 8.5771 8.5789 8.5789 20.2326 20.2328 20.2341 20.2343 22.4063 22.4065 22.4084 22.4086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.0000 ( 780 PWs) bands (ev): -6.8025 -6.8024 -3.4374 -3.4370 2.6641 2.6643 3.5674 3.5686 5.8077 5.8086 6.9333 6.9349 8.9850 8.9860 9.4052 9.4073 19.2118 19.2128 20.4170 20.4215 22.0725 22.0776 23.2363 23.2382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.1007 ( 781 PWs) bands (ev): -6.6521 -6.6521 -3.8154 -3.8152 2.7672 2.7674 4.1910 4.1925 5.5796 5.5810 6.8432 6.8445 8.9939 8.9948 9.2552 9.2571 19.0866 19.0874 20.3750 20.3779 21.8817 21.8843 23.1330 23.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.2013 ( 777 PWs) bands (ev): -6.2106 -6.2106 -4.6454 -4.6453 3.1714 3.1715 4.6666 4.6677 5.7886 5.7897 7.1095 7.1106 8.3707 8.3716 8.9178 8.9180 18.9650 18.9654 20.1173 20.1177 22.1433 22.1450 23.2307 23.2311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.3020 ( 774 PWs) bands (ev): -5.5130 -5.5129 -5.5129 -5.5128 3.8526 3.8527 3.8531 3.8531 7.2167 7.2168 7.2206 7.2207 8.0013 8.0014 8.0053 8.0054 19.4650 19.4651 19.4657 19.4659 22.6633 22.6635 22.6662 22.6663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.0000 ( 777 PWs) bands (ev): -5.6126 -5.6126 -3.2636 -3.2632 2.2746 2.2749 3.7675 3.7715 4.5472 4.5509 6.1122 6.1134 7.7597 7.7608 8.9684 8.9707 18.9606 18.9627 19.6010 19.6034 22.3659 22.3704 23.8891 23.8916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.1007 ( 779 PWs) bands (ev): -5.4836 -5.4835 -3.4454 -3.4451 1.9357 1.9358 3.8601 3.8621 4.8129 4.8150 6.2311 6.2322 8.1131 8.1152 8.7315 8.7346 18.8507 18.8525 19.6067 19.6081 22.1738 22.1772 23.4435 23.4461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.2013 ( 774 PWs) bands (ev): -5.1125 -5.1125 -3.9351 -3.9349 1.8174 1.8175 3.0095 3.0097 6.0742 6.0748 6.8269 6.8283 7.8677 7.8681 8.6267 8.6278 18.5789 18.5795 19.4870 19.4872 22.1197 22.1209 23.2292 23.2303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.3020 ( 780 PWs) bands (ev): -4.5559 -4.5558 -4.5558 -4.5557 2.2243 2.2243 2.2246 2.2246 6.9867 6.9868 6.9898 6.9899 8.0281 8.0283 8.0317 8.0319 18.9140 18.9140 18.9149 18.9150 22.2271 22.2272 22.2294 22.2296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.0000 ( 783 PWs) bands (ev): -4.8009 -4.8009 -3.5662 -3.5662 1.9885 1.9886 3.7049 3.7050 4.6311 4.6311 5.8825 5.8828 6.9958 6.9973 8.8160 8.8183 18.9380 18.9424 19.2037 19.2038 22.4308 22.4348 24.0249 24.0285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774 0.1007 ( 787 PWs) bands (ev): -4.7021 -4.7021 -3.6047 -3.6046 1.6386 1.6387 3.1443 3.1443 5.2341 5.2342 6.1422 6.1426 7.4968 7.4991 8.5608 8.5637 18.8060 18.8094 19.2581 19.2584 22.3097 22.3136 23.7670 23.7696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774 0.2013 ( 779 PWs) bands (ev): -4.4312 -4.4312 -3.7636 -3.7636 1.3000 1.3000 2.1918 2.1918 6.0926 6.0927 7.0821 7.0823 7.6115 7.6132 8.4113 8.4133 18.4546 18.4557 19.2351 19.2357 22.4645 22.4653 22.5486 22.5501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.3020 ( 780 PWs) bands (ev): -4.0724 -4.0723 -4.0723 -4.0722 1.4901 1.4901 1.4904 1.4905 6.8555 6.8556 6.8581 6.8582 8.1292 8.1295 8.1323 8.1326 18.7089 18.7089 18.7101 18.7101 21.9882 21.9884 21.9904 21.9905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.0000 ( 789 PWs) bands (ev): -6.9629 -6.9628 -3.4873 -3.4870 2.5187 2.5192 4.4062 4.4064 5.2295 5.2297 7.4188 7.4196 8.9074 8.9078 9.2221 9.2225 19.6448 19.6456 20.8724 20.8744 22.1616 22.1644 23.3518 23.3534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.1007 ( 778 PWs) bands (ev): -6.8104 -6.8104 -3.8910 -3.8907 2.9024 2.9028 4.7946 4.7949 5.2724 5.2728 7.0051 7.0059 8.6183 8.6187 9.3426 9.3429 20.0327 20.0334 20.3926 20.3933 22.0711 22.0720 23.2946 23.2959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.2013 ( 784 PWs) bands (ev): -6.3620 -6.3620 -4.7587 -4.7586 3.6384 3.6387 5.0999 5.1004 5.9347 5.9349 6.6309 6.6317 7.9695 7.9698 8.9728 8.9730 19.9662 19.9663 20.6545 20.6550 22.2576 22.2577 23.0081 23.0084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.3020 ( 782 PWs) bands (ev): -5.6508 -5.6507 -5.6507 -5.6506 4.4170 4.4171 4.4180 4.4181 6.8600 6.8601 6.8649 6.8649 7.8827 7.8828 7.8873 7.8874 20.3832 20.3834 20.3847 20.3849 22.6001 22.6003 22.6026 22.6027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.0000 ( 781 PWs) bands (ev): -5.8698 -5.8697 -3.1394 -3.1390 3.1058 3.1064 3.5865 3.5890 4.2445 4.2456 6.0998 6.1011 8.0142 8.0194 8.1915 8.1977 18.5241 18.5260 21.4506 21.4519 22.9445 22.9472 24.1568 24.1589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.1007 ( 784 PWs) bands (ev): -5.7332 -5.7332 -3.3922 -3.3919 2.6841 2.6843 3.9788 3.9799 4.8045 4.8060 5.7493 5.7512 7.6933 7.6938 8.5745 8.5756 18.9824 18.9842 21.1037 21.1045 22.2917 22.2927 24.2169 24.2190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.2013 ( 784 PWs) bands (ev): -5.3368 -5.3367 -4.0117 -4.0115 2.6556 2.6558 3.7014 3.7017 5.4371 5.4381 6.2716 6.2733 7.1258 7.1268 8.7709 8.7712 19.6338 19.6343 20.5129 20.5133 22.3681 22.3690 23.6081 23.6114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.3020 ( 786 PWs) bands (ev): -4.7276 -4.7275 -4.7275 -4.7274 3.0812 3.0812 3.0821 3.0821 5.9651 5.9651 5.9681 5.9681 8.0442 8.0444 8.0474 8.0476 20.0462 20.0463 20.0474 20.0475 22.9354 22.9355 22.9394 22.9395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.0000 ( 778 PWs) bands (ev): -4.7575 -4.7574 -3.3100 -3.3098 2.2695 2.2698 3.9762 3.9774 4.7029 4.7065 4.9817 4.9858 7.0404 7.0451 7.6720 7.6777 17.8342 17.8367 21.4277 21.4280 23.4990 23.5010 24.8229 24.8243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.1007 ( 783 PWs) bands (ev): -4.6544 -4.6543 -3.3785 -3.3783 2.0294 2.0296 3.4993 3.4998 4.5929 4.5937 5.7614 5.7627 7.1068 7.1096 7.8261 7.8299 18.3211 18.3235 21.3795 21.3804 22.4569 22.4588 24.4497 24.4525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.2013 ( 784 PWs) bands (ev): -4.3684 -4.3683 -3.6061 -3.6060 1.7955 1.7955 2.6765 2.6766 4.8300 4.8302 6.3077 6.3085 7.2101 7.2104 8.4363 8.4372 19.1384 19.1397 20.8070 20.8089 22.0627 22.0641 23.0626 23.0668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.3020 ( 786 PWs) bands (ev): -3.9758 -3.9757 -3.9756 -3.9755 2.0159 2.0159 2.0168 2.0168 5.4848 5.4848 5.4871 5.4872 8.2568 8.2571 8.2596 8.2599 19.7769 19.7770 19.7789 19.7790 22.7109 22.7109 22.7155 22.7155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.0000 ( 781 PWs) bands (ev): -4.7969 -4.7968 -3.1347 -3.1344 2.6978 2.6979 3.4797 3.4797 4.6742 4.6756 5.2213 5.2214 6.7936 6.7946 7.2211 7.2214 17.3490 17.3499 23.4865 23.4875 23.9763 23.9775 24.8719 24.8722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.1007 ( 783 PWs) bands (ev): -4.6889 -4.6888 -3.2337 -3.2335 2.7950 2.7950 2.9034 2.9036 4.6851 4.6853 5.5457 5.5472 6.5116 6.5130 7.8091 7.8093 18.0162 18.0171 22.3048 22.3054 23.8194 23.8206 24.3290 24.3319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.2013 ( 784 PWs) bands (ev): -4.3860 -4.3860 -3.5288 -3.5287 2.4804 2.4805 2.8572 2.8572 4.2010 4.2011 5.4393 5.4395 7.2291 7.2293 8.4770 8.4771 19.5836 19.5845 20.8324 20.8329 22.5658 22.5673 23.5911 23.5926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.3020 ( 778 PWs) bands (ev): -3.9582 -3.9581 -3.9580 -3.9579 2.5641 2.5641 2.5659 2.5660 4.6148 4.6148 4.6178 4.6178 8.2925 8.2928 8.2953 8.2956 20.4115 20.4117 20.4128 20.4129 22.5696 22.5698 22.5749 22.5751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.0000 ( 787 PWs) bands (ev): -4.0339 -4.0338 -3.4565 -3.4563 2.1995 2.1997 4.0899 4.0899 4.3160 4.3164 5.5343 5.5349 6.2076 6.2139 6.5554 6.5620 16.8979 16.8987 24.1004 24.1014 24.5885 24.5903 25.5760 25.5808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.1007 ( 784 PWs) bands (ev): -3.9672 -3.9671 -3.4556 -3.4555 2.2805 2.2807 3.5688 3.5689 3.7163 3.7164 5.8555 5.8565 6.3957 6.3961 7.2132 7.2147 17.6104 17.6112 23.1059 23.1065 23.6223 23.6274 24.4178 24.4256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.2013 ( 785 PWs) bands (ev): -3.7969 -3.7969 -3.4871 -3.4870 2.3071 2.3071 2.8710 2.8711 3.4265 3.4266 4.9802 4.9804 7.6539 7.6541 8.1633 8.1637 19.3534 19.3541 21.5484 21.5487 21.7799 21.7817 23.7882 23.7920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.3020 ( 776 PWs) bands (ev): -3.6065 -3.6064 -3.6062 -3.6061 2.3725 2.3725 2.3749 2.3749 4.0526 4.0526 4.0560 4.0560 8.3987 8.3990 8.4014 8.4017 20.6199 20.6200 20.6217 20.6218 22.1156 22.1157 22.1216 22.1217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1050 0.1007 ( 760 PWs) bands (ev): -8.7047 -8.7047 -5.2830 -5.2829 1.4915 1.4916 8.6526 8.6529 9.1349 9.1349 10.1061 10.1065 10.7515 10.7522 11.1030 11.1030 19.8041 19.8053 20.5961 20.5962 20.8488 20.8506 21.7755 21.7758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1050 0.2013 ( 769 PWs) bands (ev): -8.2114 -8.2114 -6.3749 -6.3749 3.4314 3.4315 8.1697 8.1701 9.0251 9.0252 9.4901 9.4901 10.2032 10.2034 10.6130 10.6130 20.3078 20.3080 21.2061 21.2061 21.2520 21.2526 21.7496 21.7499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2099 0.1007 ( 769 PWs) bands (ev): -8.1706 -8.1706 -4.8526 -4.8524 1.9572 1.9575 6.7648 6.7653 8.3823 8.3823 8.7441 8.7447 10.1467 10.1468 10.5645 10.5645 19.1914 19.1924 20.9551 20.9567 21.4876 21.4876 22.5220 22.5224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2099 0.2013 ( 768 PWs) bands (ev): -7.6867 -7.6867 -5.8980 -5.8979 3.7393 3.7394 7.1767 7.1784 7.6505 7.6522 8.7679 8.7679 9.1070 9.1071 10.0090 10.0090 19.4706 19.4710 20.8590 20.8596 22.2525 22.2525 22.3625 22.3630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3149 0.1007 ( 778 PWs) bands (ev): -7.3093 -7.3093 -4.2221 -4.2219 2.5879 2.5882 4.7260 4.7269 6.7563 6.7575 7.5832 7.5833 9.5421 9.5423 9.9251 9.9251 18.6846 18.6855 20.4710 20.4726 22.2939 22.2939 22.5498 22.5499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3149 0.2013 ( 774 PWs) bands (ev): -6.8458 -6.8458 -5.1637 -5.1636 3.7037 3.7038 5.5031 5.5058 6.0131 6.0158 7.9916 7.9916 8.8150 8.8150 9.3205 9.3205 18.7106 18.7110 20.0204 20.0209 22.2647 22.2647 23.2993 23.2994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4199 0.1007 ( 781 PWs) bands (ev): -6.1920 -6.1919 -3.6294 -3.6291 2.2773 2.2773 4.0941 4.0973 4.9140 4.9173 6.9643 6.9643 8.6667 8.6669 9.3992 9.3992 18.3993 18.4001 19.6350 19.6363 22.6876 22.6877 22.7200 22.7206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4199 0.2013 ( 776 PWs) bands (ev): -5.7734 -5.7734 -4.3368 -4.3366 2.3607 2.3608 3.7675 3.7681 5.9539 5.9544 7.3858 7.3858 8.6113 8.6113 8.7660 8.7660 18.2204 18.2208 19.1804 19.1809 21.9789 21.9793 23.5590 23.5590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5249 0.1007 ( 783 PWs) bands (ev): -5.0615 -5.0614 -3.5681 -3.5679 1.5761 1.5761 3.2734 3.2741 5.0975 5.0982 6.6334 6.6335 7.7535 7.7537 9.1104 9.1104 18.3595 18.3601 18.9861 18.9869 22.7928 22.7928 22.9912 22.9917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5249 0.2013 ( 774 PWs) bands (ev): -4.7426 -4.7426 -3.8505 -3.8503 1.2953 1.2953 2.3234 2.3235 6.5565 6.5566 7.0610 7.0610 8.2800 8.2800 8.4642 8.4643 18.0780 18.0783 18.5651 18.5654 22.0531 22.0535 22.6937 22.6939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0909-0.2624 0.1007 ( 777 PWs) bands (ev): -7.6484 -7.6484 -4.4561 -4.4559 2.3807 2.3811 5.6885 5.6890 7.0226 7.0229 8.0604 8.0617 9.7528 9.7544 9.9093 9.9103 19.4562 19.4573 20.9037 20.9075 21.5589 21.5620 22.8107 22.8116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0909-0.2624 0.2013 ( 771 PWs) bands (ev): -7.1758 -7.1758 -5.4452 -5.4451 3.8942 3.8944 6.2478 6.2493 6.6390 6.6400 7.8802 7.8813 8.9659 8.9675 9.2608 9.2618 19.5572 19.5578 20.8785 20.8796 21.9952 21.9966 22.5469 22.5486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0909-0.3674 0.1007 ( 781 PWs) bands (ev): -6.6521 -6.6521 -3.8154 -3.8152 2.7672 2.7674 4.1910 4.1925 5.5797 5.5810 6.8432 6.8445 8.9939 8.9947 9.2552 9.2571 19.0867 19.0875 20.3749 20.3778 21.8817 21.8842 23.1330 23.1343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0909-0.3674 0.2013 ( 777 PWs) bands (ev): -6.2106 -6.2106 -4.6454 -4.6453 3.1714 3.1715 4.6665 4.6676 5.7887 5.7898 7.1095 7.1106 8.3707 8.3715 8.9178 8.9180 18.9651 18.9655 20.1172 20.1176 22.1433 22.1450 23.2308 23.2311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0909-0.4724 0.1007 ( 779 PWs) bands (ev): -5.4836 -5.4835 -3.4454 -3.4451 1.9357 1.9358 3.8601 3.8620 4.8130 4.8151 6.2311 6.2322 8.1131 8.1152 8.7315 8.7346 18.8507 18.8526 19.6066 19.6080 22.1738 22.1772 23.4435 23.4460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.0909-0.4724 0.2013 ( 774 PWs) bands (ev): -5.1125 -5.1125 -3.9351 -3.9349 1.8174 1.8175 3.0095 3.0097 6.0742 6.0748 6.8270 6.8283 7.8676 7.8680 8.6267 8.6278 18.5790 18.5796 19.4869 19.4872 22.1197 22.1208 23.2293 23.2304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1818-0.4199 0.1007 ( 784 PWs) bands (ev): -5.7332 -5.7332 -3.3922 -3.3919 2.6841 2.6843 3.9788 3.9799 4.8045 4.8060 5.7494 5.7512 7.6932 7.6938 8.5745 8.5756 18.9825 18.9842 21.1036 21.1045 22.2917 22.2927 24.2170 24.2191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1818-0.4199 0.2013 ( 784 PWs) bands (ev): -5.3368 -5.3367 -4.0117 -4.0115 2.6556 2.6558 3.7013 3.7017 5.4371 5.4380 6.2717 6.2734 7.1258 7.1268 8.7709 8.7712 19.6339 19.6344 20.5127 20.5132 22.3681 22.3690 23.6081 23.6114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1818-0.5249 0.1007 ( 783 PWs) bands (ev): -4.6544 -4.6543 -3.3785 -3.3783 2.0295 2.0296 3.4993 3.4998 4.5929 4.5937 5.7614 5.7627 7.1068 7.1096 7.8261 7.8299 18.3211 18.3235 21.3795 21.3804 22.4569 22.4589 24.4497 24.4525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1818-0.5249 0.2013 ( 784 PWs) bands (ev): -4.3684 -4.3683 -3.6061 -3.6060 1.7955 1.7956 2.6764 2.6766 4.8300 4.8302 6.3077 6.3086 7.2101 7.2104 8.4363 8.4372 19.1384 19.1397 20.8069 20.8088 22.0628 22.0641 23.0626 23.0668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.6002 ev ! total energy = -53.89254744 Ry Harris-Foulkes estimate = -53.89254716 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 9.46514772 Ry hartree contribution = 7.26571508 Ry xc contribution = -17.83253687 Ry ewald contribution = -52.79087337 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BN.save init_run : 3.85s CPU 16.49s WALL ( 1 calls) electrons : 26.50s CPU 28.81s WALL ( 1 calls) Called by init_run: wfcinit : 1.40s CPU 3.63s WALL ( 1 calls) potinit : 0.18s CPU 1.60s WALL ( 1 calls) Called by electrons: c_bands : 22.04s CPU 22.47s WALL ( 9 calls) sum_band : 3.31s CPU 3.72s WALL ( 9 calls) v_of_rho : 0.11s CPU 1.06s WALL ( 10 calls) v_h : 0.01s CPU 0.03s WALL ( 10 calls) v_xc : 0.09s CPU 0.59s WALL ( 10 calls) newd : 0.45s CPU 0.58s WALL ( 10 calls) mix_rho : 0.28s CPU 1.16s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.05s WALL ( 1596 calls) cegterg : 21.23s CPU 21.30s WALL ( 756 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.27s WALL ( 756 calls) addusdens : 0.07s CPU 0.07s WALL ( 9 calls) Called by *egterg: h_psi : 13.05s CPU 14.67s WALL ( 2371 calls) s_psi : 0.44s CPU 0.71s WALL ( 2371 calls) g_psi : 0.01s CPU 0.02s WALL ( 1531 calls) cdiaghg : 4.16s CPU 4.31s WALL ( 2287 calls) cegterg:over : 1.75s CPU 1.43s WALL ( 1531 calls) cegterg:upda : 0.05s CPU 0.09s WALL ( 1531 calls) cegterg:last : 0.01s CPU 0.05s WALL ( 756 calls) Called by h_psi: h_psi:vloc : 10.65s CPU 11.58s WALL ( 2371 calls) h_psi:vnl : 2.40s CPU 2.98s WALL ( 2371 calls) add_vuspsi : 0.13s CPU 0.50s WALL ( 2371 calls) General routines calbec : 3.11s CPU 2.94s WALL ( 3127 calls) fft : 0.26s CPU 2.51s WALL ( 294 calls) ffts : 0.02s CPU 0.07s WALL ( 76 calls) fftw : 12.35s CPU 13.25s WALL ( 217948 calls) interpolate : 0.04s CPU 0.11s WALL ( 76 calls) Parallel routines fft_scatter : 9.21s CPU 10.23s WALL ( 218318 calls) PWSCF : 0m37.75s CPU 1m17.71s WALL This run was terminated on: 17: 2:52 28Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=