Program PWSCF v.5.1.1 starts on 16Jul2015 at 17:36:56 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 35 22 6 1803 866 138 Max 36 23 7 1814 887 145 Sum 1147 713 213 57937 28015 4533 bravais-lattice index = 14 lattice parameter (alat) = 5.8619 a.u. unit-cell volume = 585.6362 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 50.0000 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)= 5.861930 celldm(2)= 1.295616 celldm(3)= 2.244036 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.295616 0.000000 ) a(3) = ( 0.000000 0.000000 2.244036 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.771834 -0.000000 ) b(3) = ( 0.000000 0.000000 0.445626 ) PseudoPot. # 1 for Li read from file: /home/autes/Pseudo/Li.rel-pbe-sl-rrkjus_psl.1.0.0.UPF MD5 check sum: 42a5b1a926f6369f3011008fc0e1d799 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 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 atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) B 3.00 10.81100 B( 1.00) 4 Sym. Ops., with inversion, found (note: 4 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 96 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1114064), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 -0.2228128), wk = 0.0039683 k( 4) = ( 0.0000000 0.1102620 -0.0000000), wk = 0.0079365 k( 5) = ( 0.0000000 0.1102620 0.1114064), wk = 0.0158730 k( 6) = ( 0.0000000 0.1102620 -0.2228128), wk = 0.0079365 k( 7) = ( 0.0000000 0.2205239 -0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 0.2205239 0.1114064), wk = 0.0158730 k( 9) = ( 0.0000000 0.2205239 -0.2228128), wk = 0.0079365 k( 10) = ( 0.0000000 0.3307859 -0.0000000), wk = 0.0079365 k( 11) = ( 0.0000000 0.3307859 0.1114064), wk = 0.0158730 k( 12) = ( 0.0000000 0.3307859 -0.2228128), wk = 0.0079365 k( 13) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0079365 k( 14) = ( 0.1111111 -0.0000000 0.1114064), wk = 0.0158730 k( 15) = ( 0.1111111 -0.0000000 -0.2228128), wk = 0.0079365 k( 16) = ( 0.1111111 0.1102620 -0.0000000), wk = 0.0079365 k( 17) = ( 0.1111111 0.1102620 0.1114064), wk = 0.0158730 k( 18) = ( 0.1111111 0.1102620 -0.2228128), wk = 0.0079365 k( 19) = ( 0.1111111 0.2205239 -0.0000000), wk = 0.0079365 k( 20) = ( 0.1111111 0.2205239 0.1114064), wk = 0.0158730 k( 21) = ( 0.1111111 0.2205239 -0.2228128), wk = 0.0079365 k( 22) = ( 0.1111111 0.3307859 -0.0000000), wk = 0.0079365 k( 23) = ( 0.1111111 0.3307859 0.1114064), wk = 0.0158730 k( 24) = ( 0.1111111 0.3307859 -0.2228128), wk = 0.0079365 k( 25) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0079365 k( 26) = ( 0.2222222 -0.0000000 0.1114064), wk = 0.0158730 k( 27) = ( 0.2222222 -0.0000000 -0.2228128), wk = 0.0079365 k( 28) = ( 0.2222222 0.1102620 -0.0000000), wk = 0.0079365 k( 29) = ( 0.2222222 0.1102620 0.1114064), wk = 0.0158730 k( 30) = ( 0.2222222 0.1102620 -0.2228128), wk = 0.0079365 k( 31) = ( 0.2222222 0.2205239 -0.0000000), wk = 0.0079365 k( 32) = ( 0.2222222 0.2205239 0.1114064), wk = 0.0158730 k( 33) = ( 0.2222222 0.2205239 -0.2228128), wk = 0.0079365 k( 34) = ( 0.2222222 0.3307859 -0.0000000), wk = 0.0079365 k( 35) = ( 0.2222222 0.3307859 0.1114064), wk = 0.0158730 k( 36) = ( 0.2222222 0.3307859 -0.2228128), wk = 0.0079365 k( 37) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0079365 k( 38) = ( 0.3333333 -0.0000000 0.1114064), wk = 0.0158730 k( 39) = ( 0.3333333 -0.0000000 -0.2228128), wk = 0.0079365 k( 40) = ( 0.3333333 0.1102620 -0.0000000), wk = 0.0079365 k( 41) = ( 0.3333333 0.1102620 0.1114064), wk = 0.0158730 k( 42) = ( 0.3333333 0.1102620 -0.2228128), wk = 0.0079365 k( 43) = ( 0.3333333 0.2205239 -0.0000000), wk = 0.0079365 k( 44) = ( 0.3333333 0.2205239 0.1114064), wk = 0.0158730 k( 45) = ( 0.3333333 0.2205239 -0.2228128), wk = 0.0079365 k( 46) = ( 0.3333333 0.3307859 -0.0000000), wk = 0.0079365 k( 47) = ( 0.3333333 0.3307859 0.1114064), wk = 0.0158730 k( 48) = ( 0.3333333 0.3307859 -0.2228128), wk = 0.0079365 k( 49) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0079365 k( 50) = ( 0.4444444 -0.0000000 0.1114064), wk = 0.0158730 k( 51) = ( 0.4444444 -0.0000000 -0.2228128), wk = 0.0079365 k( 52) = ( 0.4444444 0.1102620 -0.0000000), wk = 0.0079365 k( 53) = ( 0.4444444 0.1102620 0.1114064), wk = 0.0158730 k( 54) = ( 0.4444444 0.1102620 -0.2228128), wk = 0.0079365 k( 55) = ( 0.4444444 0.2205239 -0.0000000), wk = 0.0079365 k( 56) = ( 0.4444444 0.2205239 0.1114064), wk = 0.0158730 k( 57) = ( 0.4444444 0.2205239 -0.2228128), wk = 0.0079365 k( 58) = ( 0.4444444 0.3307859 -0.0000000), wk = 0.0079365 k( 59) = ( 0.4444444 0.3307859 0.1114064), wk = 0.0158730 k( 60) = ( 0.4444444 0.3307859 -0.2228128), wk = 0.0079365 k( 61) = ( -0.1111111 0.1102620 0.0000000), wk = 0.0079365 k( 62) = ( -0.1111111 0.1102620 -0.1114064), wk = 0.0158730 k( 63) = ( -0.1111111 0.1102620 0.2228128), wk = 0.0079365 k( 64) = ( -0.1111111 0.2205239 -0.0000000), wk = 0.0079365 k( 65) = ( -0.1111111 0.2205239 -0.1114064), wk = 0.0158730 k( 66) = ( -0.1111111 0.2205239 0.2228128), wk = 0.0079365 k( 67) = ( -0.1111111 0.3307859 -0.0000000), wk = 0.0079365 k( 68) = ( -0.1111111 0.3307859 -0.1114064), wk = 0.0158730 k( 69) = ( -0.1111111 0.3307859 0.2228128), wk = 0.0079365 k( 70) = ( -0.2222222 0.1102620 0.0000000), wk = 0.0079365 k( 71) = ( -0.2222222 0.1102620 -0.1114064), wk = 0.0158730 k( 72) = ( -0.2222222 0.1102620 0.2228128), wk = 0.0079365 k( 73) = ( -0.2222222 0.2205239 0.0000000), wk = 0.0079365 k( 74) = ( -0.2222222 0.2205239 -0.1114064), wk = 0.0158730 k( 75) = ( -0.2222222 0.2205239 0.2228128), wk = 0.0079365 k( 76) = ( -0.2222222 0.3307859 -0.0000000), wk = 0.0079365 k( 77) = ( -0.2222222 0.3307859 -0.1114064), wk = 0.0158730 k( 78) = ( -0.2222222 0.3307859 0.2228128), wk = 0.0079365 k( 79) = ( -0.3333333 0.1102620 0.0000000), wk = 0.0079365 k( 80) = ( -0.3333333 0.1102620 -0.1114064), wk = 0.0158730 k( 81) = ( -0.3333333 0.1102620 0.2228128), wk = 0.0079365 k( 82) = ( -0.3333333 0.2205239 0.0000000), wk = 0.0079365 k( 83) = ( -0.3333333 0.2205239 -0.1114064), wk = 0.0158730 k( 84) = ( -0.3333333 0.2205239 0.2228128), wk = 0.0079365 k( 85) = ( -0.3333333 0.3307859 0.0000000), wk = 0.0079365 k( 86) = ( -0.3333333 0.3307859 -0.1114064), wk = 0.0158730 k( 87) = ( -0.3333333 0.3307859 0.2228128), wk = 0.0079365 k( 88) = ( -0.4444444 0.1102620 0.0000000), wk = 0.0079365 k( 89) = ( -0.4444444 0.1102620 -0.1114064), wk = 0.0158730 k( 90) = ( -0.4444444 0.1102620 0.2228128), wk = 0.0079365 k( 91) = ( -0.4444444 0.2205239 0.0000000), wk = 0.0079365 k( 92) = ( -0.4444444 0.2205239 -0.1114064), wk = 0.0158730 k( 93) = ( -0.4444444 0.2205239 0.2228128), wk = 0.0079365 k( 94) = ( -0.4444444 0.3307859 0.0000000), wk = 0.0079365 k( 95) = ( -0.4444444 0.3307859 -0.1114064), wk = 0.0158730 k( 96) = ( -0.4444444 0.3307859 0.2228128), wk = 0.0079365 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039683 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0079365 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0158730 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0079365 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0158730 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0079365 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0079365 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0158730 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0079365 k( 13) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0079365 k( 14) = ( 0.1111111 0.0000000 0.2500000), wk = 0.0158730 k( 15) = ( 0.1111111 0.0000000 -0.5000000), wk = 0.0079365 k( 16) = ( 0.1111111 0.1428571 0.0000000), wk = 0.0079365 k( 17) = ( 0.1111111 0.1428571 0.2500000), wk = 0.0158730 k( 18) = ( 0.1111111 0.1428571 -0.5000000), wk = 0.0079365 k( 19) = ( 0.1111111 0.2857143 0.0000000), wk = 0.0079365 k( 20) = ( 0.1111111 0.2857143 0.2500000), wk = 0.0158730 k( 21) = ( 0.1111111 0.2857143 -0.5000000), wk = 0.0079365 k( 22) = ( 0.1111111 0.4285714 0.0000000), wk = 0.0079365 k( 23) = ( 0.1111111 0.4285714 0.2500000), wk = 0.0158730 k( 24) = ( 0.1111111 0.4285714 -0.5000000), wk = 0.0079365 k( 25) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0079365 k( 26) = ( 0.2222222 0.0000000 0.2500000), wk = 0.0158730 k( 27) = ( 0.2222222 0.0000000 -0.5000000), wk = 0.0079365 k( 28) = ( 0.2222222 0.1428571 0.0000000), wk = 0.0079365 k( 29) = ( 0.2222222 0.1428571 0.2500000), wk = 0.0158730 k( 30) = ( 0.2222222 0.1428571 -0.5000000), wk = 0.0079365 k( 31) = ( 0.2222222 0.2857143 0.0000000), wk = 0.0079365 k( 32) = ( 0.2222222 0.2857143 0.2500000), wk = 0.0158730 k( 33) = ( 0.2222222 0.2857143 -0.5000000), wk = 0.0079365 k( 34) = ( 0.2222222 0.4285714 0.0000000), wk = 0.0079365 k( 35) = ( 0.2222222 0.4285714 0.2500000), wk = 0.0158730 k( 36) = ( 0.2222222 0.4285714 -0.5000000), wk = 0.0079365 k( 37) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0079365 k( 38) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0158730 k( 39) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0079365 k( 40) = ( 0.3333333 0.1428571 0.0000000), wk = 0.0079365 k( 41) = ( 0.3333333 0.1428571 0.2500000), wk = 0.0158730 k( 42) = ( 0.3333333 0.1428571 -0.5000000), wk = 0.0079365 k( 43) = ( 0.3333333 0.2857143 0.0000000), wk = 0.0079365 k( 44) = ( 0.3333333 0.2857143 0.2500000), wk = 0.0158730 k( 45) = ( 0.3333333 0.2857143 -0.5000000), wk = 0.0079365 k( 46) = ( 0.3333333 0.4285714 0.0000000), wk = 0.0079365 k( 47) = ( 0.3333333 0.4285714 0.2500000), wk = 0.0158730 k( 48) = ( 0.3333333 0.4285714 -0.5000000), wk = 0.0079365 k( 49) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0079365 k( 50) = ( 0.4444444 0.0000000 0.2500000), wk = 0.0158730 k( 51) = ( 0.4444444 0.0000000 -0.5000000), wk = 0.0079365 k( 52) = ( 0.4444444 0.1428571 0.0000000), wk = 0.0079365 k( 53) = ( 0.4444444 0.1428571 0.2500000), wk = 0.0158730 k( 54) = ( 0.4444444 0.1428571 -0.5000000), wk = 0.0079365 k( 55) = ( 0.4444444 0.2857143 0.0000000), wk = 0.0079365 k( 56) = ( 0.4444444 0.2857143 0.2500000), wk = 0.0158730 k( 57) = ( 0.4444444 0.2857143 -0.5000000), wk = 0.0079365 k( 58) = ( 0.4444444 0.4285714 0.0000000), wk = 0.0079365 k( 59) = ( 0.4444444 0.4285714 0.2500000), wk = 0.0158730 k( 60) = ( 0.4444444 0.4285714 -0.5000000), wk = 0.0079365 k( 61) = ( -0.1111111 0.1428571 -0.0000000), wk = 0.0079365 k( 62) = ( -0.1111111 0.1428571 -0.2500000), wk = 0.0158730 k( 63) = ( -0.1111111 0.1428571 0.5000000), wk = 0.0079365 k( 64) = ( -0.1111111 0.2857143 -0.0000000), wk = 0.0079365 k( 65) = ( -0.1111111 0.2857143 -0.2500000), wk = 0.0158730 k( 66) = ( -0.1111111 0.2857143 0.5000000), wk = 0.0079365 k( 67) = ( -0.1111111 0.4285714 -0.0000000), wk = 0.0079365 k( 68) = ( -0.1111111 0.4285714 -0.2500000), wk = 0.0158730 k( 69) = ( -0.1111111 0.4285714 0.5000000), wk = 0.0079365 k( 70) = ( -0.2222222 0.1428571 -0.0000000), wk = 0.0079365 k( 71) = ( -0.2222222 0.1428571 -0.2500000), wk = 0.0158730 k( 72) = ( -0.2222222 0.1428571 0.5000000), wk = 0.0079365 k( 73) = ( -0.2222222 0.2857143 -0.0000000), wk = 0.0079365 k( 74) = ( -0.2222222 0.2857143 -0.2500000), wk = 0.0158730 k( 75) = ( -0.2222222 0.2857143 0.5000000), wk = 0.0079365 k( 76) = ( -0.2222222 0.4285714 -0.0000000), wk = 0.0079365 k( 77) = ( -0.2222222 0.4285714 -0.2500000), wk = 0.0158730 k( 78) = ( -0.2222222 0.4285714 0.5000000), wk = 0.0079365 k( 79) = ( -0.3333333 0.1428571 -0.0000000), wk = 0.0079365 k( 80) = ( -0.3333333 0.1428571 -0.2500000), wk = 0.0158730 k( 81) = ( -0.3333333 0.1428571 0.5000000), wk = 0.0079365 k( 82) = ( -0.3333333 0.2857143 -0.0000000), wk = 0.0079365 k( 83) = ( -0.3333333 0.2857143 -0.2500000), wk = 0.0158730 k( 84) = ( -0.3333333 0.2857143 0.5000000), wk = 0.0079365 k( 85) = ( -0.3333333 0.4285714 -0.0000000), wk = 0.0079365 k( 86) = ( -0.3333333 0.4285714 -0.2500000), wk = 0.0158730 k( 87) = ( -0.3333333 0.4285714 0.5000000), wk = 0.0079365 k( 88) = ( -0.4444444 0.1428571 -0.0000000), wk = 0.0079365 k( 89) = ( -0.4444444 0.1428571 -0.2500000), wk = 0.0158730 k( 90) = ( -0.4444444 0.1428571 0.5000000), wk = 0.0079365 k( 91) = ( -0.4444444 0.2857143 -0.0000000), wk = 0.0079365 k( 92) = ( -0.4444444 0.2857143 -0.2500000), wk = 0.0158730 k( 93) = ( -0.4444444 0.2857143 0.5000000), wk = 0.0079365 k( 94) = ( -0.4444444 0.4285714 -0.0000000), wk = 0.0079365 k( 95) = ( -0.4444444 0.4285714 -0.2500000), wk = 0.0158730 k( 96) = ( -0.4444444 0.4285714 0.5000000), wk = 0.0079365 Dense grid: 57937 G-vectors FFT dimensions: ( 36, 45, 75) Smooth grid: 28015 G-vectors FFT dimensions: ( 27, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 232, 32) NL pseudopotentials 0.20 Mb ( 116, 112) Each V/rho on FFT grid 0.07 Mb ( 4860) Each G-vector array 0.01 Mb ( 1812) G-vector shells 0.01 Mb ( 924) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.45 Mb ( 232, 128) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 0.11 Mb ( 112, 2, 32) Arrays for rho mixing 0.59 Mb ( 4860, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 23.98044, renormalised to 24.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 36.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 12.7 secs total energy = -81.63799057 Ry Harris-Foulkes estimate = -82.03097785 Ry estimated scf accuracy < 0.98522144 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.11E-03, avg # of iterations = 2.7 total cpu time spent up to now is 18.2 secs total energy = -81.57086905 Ry Harris-Foulkes estimate = -82.09741519 Ry estimated scf accuracy < 3.22926261 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.11E-03, avg # of iterations = 1.1 total cpu time spent up to now is 22.9 secs total energy = -81.79392739 Ry Harris-Foulkes estimate = -81.84850536 Ry estimated scf accuracy < 0.14149151 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.90E-04, avg # of iterations = 5.0 total cpu time spent up to now is 30.5 secs total energy = -81.83667639 Ry Harris-Foulkes estimate = -81.83685060 Ry estimated scf accuracy < 0.00548591 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.29E-05, avg # of iterations = 6.9 total cpu time spent up to now is 39.6 secs total energy = -81.83893979 Ry Harris-Foulkes estimate = -81.83838681 Ry estimated scf accuracy < 0.00217235 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.05E-06, avg # of iterations = 2.6 total cpu time spent up to now is 45.0 secs total energy = -81.83903949 Ry Harris-Foulkes estimate = -81.83937596 Ry estimated scf accuracy < 0.00313648 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.05E-06, avg # of iterations = 1.0 total cpu time spent up to now is 49.7 secs total energy = -81.83920280 Ry Harris-Foulkes estimate = -81.83920270 Ry estimated scf accuracy < 0.00003913 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-07, avg # of iterations = 3.8 total cpu time spent up to now is 56.2 secs total energy = -81.83920410 Ry Harris-Foulkes estimate = -81.83921220 Ry estimated scf accuracy < 0.00003762 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 61.4 secs total energy = -81.83920990 Ry Harris-Foulkes estimate = -81.83921163 Ry estimated scf accuracy < 0.00002315 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.65E-08, avg # of iterations = 1.0 total cpu time spent up to now is 66.1 secs total energy = -81.83921056 Ry Harris-Foulkes estimate = -81.83921071 Ry estimated scf accuracy < 0.00000205 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.55E-09, avg # of iterations = 2.1 total cpu time spent up to now is 71.2 secs total energy = -81.83921086 Ry Harris-Foulkes estimate = -81.83921075 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.34E-10, avg # of iterations = 4.1 total cpu time spent up to now is 79.1 secs total energy = -81.83921096 Ry Harris-Foulkes estimate = -81.83921091 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 1.1 total cpu time spent up to now is 83.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3541 PWs) bands (ev): -49.0624 -49.0624 -48.9601 -48.9601 -42.6922 -42.6922 -42.5723 -42.5723 -5.0861 -5.0861 -3.9345 -3.9345 -2.6711 -2.6711 -1.2167 -1.2167 0.6892 0.6892 0.7657 0.7657 1.9164 1.9164 2.7688 2.7688 4.7999 4.7999 5.0050 5.0050 5.2940 5.2940 6.0136 6.0136 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 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 0.1114 ( 3498 PWs) bands (ev): -49.0624 -49.0624 -48.9601 -48.9601 -42.6922 -42.6922 -42.5723 -42.5723 -5.0124 -5.0124 -4.1191 -4.1191 -2.6686 -2.6686 -0.8209 -0.8209 0.6764 0.6764 0.7655 0.7655 1.4373 1.4373 2.7576 2.7576 4.7943 4.7943 5.0620 5.0620 5.3148 5.3148 5.9836 5.9836 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 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 0.0000-0.2228 ( 3534 PWs) bands (ev): -49.0624 -49.0624 -48.9601 -48.9601 -42.6922 -42.6922 -42.5723 -42.5723 -4.9072 -4.9072 -4.3198 -4.3198 -2.6661 -2.6661 -0.2200 -0.2200 0.6637 0.6637 0.7598 0.7598 0.7653 0.7653 2.7467 2.7467 4.7894 4.7894 5.1220 5.1220 5.3301 5.3301 5.9493 5.9493 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 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 0.1103-0.0000 ( 3499 PWs) bands (ev): -49.0573 -49.0573 -48.9652 -48.9652 -42.6863 -42.6863 -42.5782 -42.5782 -5.0082 -5.0082 -3.8618 -3.8618 -2.8835 -2.8835 -1.0425 -1.0425 -0.6606 -0.6606 2.0810 2.0810 2.3375 2.3375 3.1116 3.1116 4.2805 4.2806 4.9052 4.9052 5.2271 5.2271 6.1056 6.1056 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 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 0.1103 0.1114 ( 3502 PWs) bands (ev): -49.0573 -49.0573 -48.9652 -48.9652 -42.6863 -42.6863 -42.5782 -42.5782 -4.9375 -4.9375 -4.0370 -4.0370 -2.8784 -2.8784 -0.6801 -0.6801 -0.6545 -0.6545 1.6009 1.6009 2.3384 2.3384 3.0983 3.0983 4.4183 4.4183 4.9040 4.9040 5.2440 5.2440 6.0056 6.0056 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 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 0.1103-0.2228 ( 3518 PWs) bands (ev): -49.0573 -49.0573 -48.9652 -48.9652 -42.6863 -42.6863 -42.5782 -42.5782 -4.8388 -4.8388 -4.2265 -4.2265 -2.8731 -2.8731 -0.6995 -0.6995 -0.0629 -0.0629 0.9263 0.9263 2.3396 2.3396 3.0858 3.0858 4.5769 4.5769 4.9061 4.9061 5.2567 5.2567 5.8744 5.8744 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 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 0.2205-0.0000 ( 3499 PWs) bands (ev): -49.0431 -49.0431 -48.9794 -48.9794 -42.6696 -42.6696 -42.5948 -42.5948 -4.7777 -4.7777 -3.6365 -3.6365 -3.3725 -3.3725 -1.7788 -1.7788 -0.5233 -0.5233 2.5697 2.5697 2.8761 2.8761 3.7876 3.7876 3.9577 3.9577 5.0446 5.0446 5.4389 5.4389 5.6448 5.6448 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 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 0.0000 0.0000 k = 0.0000 0.2205 0.1114 ( 3510 PWs) bands (ev): -49.0432 -49.0432 -48.9794 -48.9794 -42.6696 -42.6696 -42.5948 -42.5948 -4.7161 -4.7161 -3.7857 -3.7857 -3.3584 -3.3584 -1.8203 -1.8203 -0.1569 -0.1569 2.0883 2.0883 3.1018 3.1018 3.8082 3.8082 3.9321 3.9321 5.0563 5.0563 5.2360 5.2360 5.4355 5.4355 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 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 0.0000 0.0000 k = 0.0000 0.2205-0.2228 ( 3504 PWs) bands (ev): -49.0432 -49.0432 -48.9794 -48.9794 -42.6696 -42.6696 -42.5948 -42.5948 -4.6353 -4.6353 -3.9445 -3.9445 -3.3438 -3.3438 -1.8616 -1.8616 0.4062 0.4062 1.4252 1.4252 3.4202 3.4202 3.8034 3.8034 3.9175 3.9175 4.8030 4.8030 5.0663 5.0663 5.4321 5.4321 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 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3308-0.0000 ( 3495 PWs) bands (ev): -49.0227 -49.0227 -48.9999 -48.9999 -42.6455 -42.6455 -42.6188 -42.6188 -4.4063 -4.4063 -3.9197 -3.9197 -3.2369 -3.2369 -2.6296 -2.6296 0.3292 0.3292 1.4864 1.4864 3.3649 3.3649 4.4158 4.4158 4.4243 4.4243 4.7711 4.7711 4.7823 4.7823 5.3132 5.3132 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 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 0.0000 0.0000 k = 0.0000 0.3308 0.1114 ( 3494 PWs) bands (ev): -49.0227 -49.0227 -48.9999 -48.9999 -42.6455 -42.6455 -42.6188 -42.6188 -4.3595 -4.3595 -3.8906 -3.8906 -3.3495 -3.3495 -2.7036 -2.7036 0.6632 0.6632 1.7772 1.7772 2.8861 2.8861 3.9507 3.9507 4.4421 4.4421 4.7610 4.7610 4.7954 4.7954 5.3047 5.3047 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 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 0.0000 0.0000 k = 0.0000 0.3308-0.2228 ( 3500 PWs) bands (ev): -49.0227 -49.0227 -48.9999 -48.9999 -42.6455 -42.6455 -42.6188 -42.6188 -4.3033 -4.3033 -3.8585 -3.8585 -3.4663 -3.4663 -2.7782 -2.7782 1.1762 1.1762 2.2133 2.2133 2.2510 2.2510 3.3758 3.3758 4.4609 4.4609 4.7425 4.7425 4.8083 4.8083 5.2938 5.2938 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 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 = 0.1111-0.0000-0.0000 ( 3523 PWs) bands (ev): -49.0619 -49.0619 -48.9619 -48.9619 -42.6934 -42.6934 -42.5690 -42.5690 -5.0510 -5.0510 -3.9483 -3.9483 -2.5549 -2.5549 -1.0572 -1.0572 0.5882 0.5882 0.8065 0.8065 2.0125 2.0125 2.3357 2.3357 4.4171 4.4171 5.0930 5.0930 5.8461 5.8461 6.1062 6.1062 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 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 = 0.1111-0.0000 0.1114 ( 3511 PWs) bands (ev): -49.0619 -49.0619 -48.9619 -48.9619 -42.6934 -42.6934 -42.5690 -42.5690 -4.9814 -4.9814 -4.1144 -4.1144 -2.5526 -2.5526 -0.6844 -0.6844 0.5877 0.5877 0.7943 0.7943 1.5096 1.5096 2.3743 2.3743 4.4402 4.4402 5.1376 5.1376 5.8451 5.8451 6.1085 6.1085 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 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 = 0.1111-0.0000-0.2228 ( 3498 PWs) bands (ev): -49.0619 -49.0619 -48.9619 -48.9619 -42.6934 -42.6934 -42.5690 -42.5690 -4.8841 -4.8841 -4.2966 -4.2966 -2.5502 -2.5502 -0.1131 -0.1131 0.5918 0.5918 0.7822 0.7822 0.8433 0.8433 2.3833 2.3833 4.4542 4.4542 5.1854 5.1854 5.8431 5.8431 6.0999 6.0999 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 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 = 0.1111 0.1103-0.0000 ( 3497 PWs) bands (ev): -49.0570 -49.0570 -48.9668 -48.9668 -42.6873 -42.6873 -42.5751 -42.5751 -4.9738 -4.9738 -3.8753 -3.8753 -2.7883 -2.7883 -0.8835 -0.8835 -0.6761 -0.6761 2.1765 2.1765 2.2696 2.2696 2.7006 2.7006 4.3933 4.3933 4.4651 4.4651 5.7064 5.7064 6.2013 6.2013 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 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 = 0.1111 0.1103 0.1114 ( 3504 PWs) bands (ev): -49.0570 -49.0570 -48.9668 -48.9668 -42.6873 -42.6873 -42.5751 -42.5751 -4.9071 -4.9071 -4.0329 -4.0329 -2.7834 -2.7834 -0.6975 -0.6975 -0.5131 -0.5131 1.6779 1.6779 2.2695 2.2695 2.7332 2.7332 4.4865 4.4865 4.5209 4.5209 5.7092 5.7092 6.1042 6.1042 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 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 = 0.1111 0.1103-0.2228 ( 3512 PWs) bands (ev): -49.0570 -49.0570 -48.9668 -48.9668 -42.6873 -42.6873 -42.5751 -42.5751 -4.8159 -4.8159 -4.2047 -4.2047 -2.7785 -2.7785 -0.7134 -0.7134 0.0507 0.0507 1.0158 1.0158 2.2684 2.2684 2.7442 2.7442 4.5008 4.5008 4.6677 4.6677 5.7118 5.7118 5.9744 5.9744 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 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 = 0.1111 0.2205-0.0000 ( 3495 PWs) bands (ev): -49.0431 -49.0431 -48.9807 -48.9807 -42.6700 -42.6700 -42.5924 -42.5924 -4.7446 -4.7446 -3.6491 -3.6491 -3.3100 -3.3100 -1.7860 -1.7860 -0.3658 -0.3658 2.6629 2.6629 3.0135 3.0135 3.4974 3.4974 3.7552 3.7552 4.6359 4.6359 5.3334 5.3334 5.7235 5.7235 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8621 0.8621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2205 0.1114 ( 3499 PWs) bands (ev): -49.0431 -49.0431 -48.9807 -48.9807 -42.6700 -42.6700 -42.5924 -42.5924 -4.6867 -4.6867 -3.7829 -3.7829 -3.2970 -3.2970 -1.8240 -1.8240 -0.0186 -0.0186 2.1711 2.1711 3.2169 3.2169 3.5375 3.5375 3.7649 3.7649 4.6561 4.6561 5.2391 5.2391 5.4151 5.4151 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2471 0.2471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2205-0.2228 ( 3512 PWs) bands (ev): -49.0431 -49.0431 -48.9807 -48.9807 -42.6700 -42.6700 -42.5924 -42.5924 -4.6122 -4.6122 -3.9265 -3.9265 -3.2834 -3.2834 -1.8618 -1.8618 0.5178 0.5178 1.5225 1.5225 3.4788 3.4788 3.5515 3.5515 3.8095 3.8095 4.6681 4.6681 4.8492 4.8492 5.3737 5.3737 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 1.0000 1.0000 1.0000 1.0000 0.9608 0.9608 0.1050 0.1050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3308-0.0000 ( 3499 PWs) bands (ev): -49.0231 -49.0231 -49.0008 -49.0008 -42.6450 -42.6450 -42.6173 -42.6173 -4.3723 -4.3723 -3.8783 -3.8783 -3.2462 -3.2462 -2.6364 -2.6364 0.4835 0.4835 1.6347 1.6347 3.4556 3.4556 4.2574 4.2574 4.4487 4.4487 4.5096 4.5096 4.7033 4.7033 4.8846 4.8846 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 1.0000 1.0000 1.0000 1.0000 0.9926 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3308 0.1114 ( 3506 PWs) bands (ev): -49.0231 -49.0231 -49.0008 -49.0008 -42.6450 -42.6450 -42.6173 -42.6173 -4.3285 -4.3285 -3.8509 -3.8509 -3.3477 -3.3477 -2.7032 -2.7032 0.7999 0.7999 1.9092 1.9092 2.9686 2.9686 4.0298 4.0298 4.2965 4.2965 4.4712 4.4712 4.7251 4.7251 4.9123 4.9123 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 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 0.0000 0.0000 k = 0.1111 0.3308-0.2228 ( 3492 PWs) bands (ev): -49.0231 -49.0231 -49.0008 -49.0008 -42.6450 -42.6450 -42.6173 -42.6173 -4.2766 -4.2766 -3.8208 -3.8208 -3.4533 -3.4533 -2.7709 -2.7709 1.2855 1.2855 2.3166 2.3166 2.3522 2.3522 3.4831 3.4831 4.3352 4.3352 4.4693 4.4693 4.7378 4.7378 4.9032 4.9032 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9471 0.9471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000-0.0000 ( 3489 PWs) bands (ev): -49.0607 -49.0607 -48.9664 -48.9664 -42.6962 -42.6962 -42.5609 -42.5609 -4.9539 -4.9539 -3.9852 -3.9852 -2.2341 -2.2341 -0.5908 -0.5908 0.1253 0.1253 1.1551 1.1551 1.6390 1.6390 2.2455 2.2455 3.8352 3.8352 5.3132 5.3132 5.7874 5.7874 5.9215 5.9215 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 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 = 0.2222-0.0000 0.1114 ( 3515 PWs) bands (ev): -49.0607 -49.0607 -48.9664 -48.9664 -42.6962 -42.6962 -42.5609 -42.5609 -4.8978 -4.8978 -4.1031 -4.1031 -2.2320 -2.2320 -0.3001 -0.3001 0.1398 0.1398 1.1448 1.1448 1.4409 1.4409 2.0424 2.0424 3.8988 3.8988 5.3403 5.3403 5.7895 5.7895 5.9563 5.9563 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 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 = 0.2222-0.0000-0.2228 ( 3502 PWs) bands (ev): -49.0607 -49.0607 -48.9664 -48.9664 -42.6962 -42.6962 -42.5609 -42.5609 -4.8244 -4.8244 -4.2336 -4.2336 -2.2299 -2.2299 0.0132 0.0132 0.3224 0.3224 0.9584 0.9584 1.1347 1.1347 1.9546 1.9546 3.9363 3.9363 5.3697 5.3697 5.7916 5.7916 5.9832 5.9832 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 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 = 0.2222 0.1103-0.0000 ( 3505 PWs) bands (ev): -49.0560 -49.0560 -48.9711 -48.9711 -42.6895 -42.6895 -42.5676 -42.5676 -4.8789 -4.8789 -3.9115 -3.9115 -2.5325 -2.5325 -0.7698 -0.7698 -0.4188 -0.4188 2.0775 2.0775 2.1693 2.1693 2.4079 2.4079 3.8423 3.8423 4.6967 4.6967 5.8191 5.8191 5.9631 5.9631 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 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 = 0.2222 0.1103 0.1114 ( 3498 PWs) bands (ev): -49.0560 -49.0560 -48.9711 -48.9711 -42.6895 -42.6895 -42.5676 -42.5676 -4.8254 -4.8254 -4.0231 -4.0231 -2.5287 -2.5287 -0.7895 -0.7895 -0.1079 -0.1079 1.7402 1.7402 2.1640 2.1640 2.3430 2.3430 3.9059 3.9059 4.7923 4.7923 5.8429 5.8429 5.9708 5.9708 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 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 = 0.2222 0.1103-0.2228 ( 3506 PWs) bands (ev): -49.0560 -49.0560 -48.9711 -48.9711 -42.6895 -42.6895 -42.5676 -42.5676 -4.7567 -4.7567 -4.1458 -4.1458 -2.5248 -2.5248 -0.8043 -0.8043 0.3747 0.3747 1.1949 1.1949 2.1594 2.1594 2.3333 2.3333 3.9414 3.9414 4.9006 4.9006 5.8672 5.8672 5.9698 5.9699 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 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 = 0.2222 0.2205-0.0000 ( 3497 PWs) bands (ev): -49.0430 -49.0430 -48.9842 -48.9842 -42.6707 -42.6707 -42.5864 -42.5864 -4.6539 -4.6539 -3.6828 -3.6828 -3.1465 -3.1465 -1.8227 -1.8227 0.0936 0.0936 2.8875 2.8875 3.0369 3.0369 3.3241 3.3241 3.4040 3.4040 3.8640 3.8640 5.5585 5.5585 5.9128 5.9128 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2205 0.1114 ( 3499 PWs) bands (ev): -49.0430 -49.0430 -48.9842 -48.9842 -42.6707 -42.6707 -42.5864 -42.5864 -4.6081 -4.6081 -3.7769 -3.7769 -3.1365 -3.1365 -1.8512 -1.8512 0.3834 0.3834 2.3388 2.3388 3.1808 3.1808 3.2579 3.2579 3.6511 3.6511 3.9367 3.9367 5.4351 5.4351 5.7031 5.7031 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2205-0.2228 ( 3504 PWs) bands (ev): -49.0430 -49.0430 -48.9842 -48.9842 -42.6707 -42.6707 -42.5864 -42.5864 -4.5521 -4.5521 -3.8785 -3.8785 -3.1259 -3.1259 -1.8794 -1.8794 0.8320 0.8320 1.7637 1.7637 3.2282 3.2282 3.2455 3.2455 3.8976 3.8976 3.9857 3.9857 5.1017 5.1017 5.6860 5.6860 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 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 = 0.2222 0.3308-0.0000 ( 3504 PWs) bands (ev): -49.0241 -49.0241 -49.0031 -49.0031 -42.6436 -42.6436 -42.6135 -42.6135 -4.2807 -4.2807 -3.7685 -3.7685 -3.2736 -3.2736 -2.6615 -2.6615 0.9321 0.9321 2.0623 2.0623 3.6757 3.6757 3.7903 3.7903 3.8639 3.8639 4.0635 4.0635 4.7152 4.7152 4.8669 4.8669 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3308 0.1114 ( 3493 PWs) bands (ev): -49.0241 -49.0241 -49.0031 -49.0031 -42.6436 -42.6436 -42.6135 -42.6135 -4.2464 -4.2464 -3.7467 -3.7467 -3.3454 -3.3454 -2.7093 -2.7093 1.1932 1.1932 2.2781 2.2781 3.1467 3.1467 3.8022 3.8022 3.9160 3.9160 4.1505 4.1505 4.3239 4.3239 5.0064 5.0064 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 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 0.0000 0.0000 k = 0.2222 0.3308-0.2228 ( 3488 PWs) bands (ev): -49.0240 -49.0240 -49.0031 -49.0031 -42.6436 -42.6436 -42.6135 -42.6135 -4.2070 -4.2070 -3.7230 -3.7230 -3.4208 -3.4208 -2.7579 -2.7579 1.5860 1.5860 2.5776 2.5776 2.6130 2.6130 3.7338 3.7338 3.9041 3.9041 3.9745 3.9745 4.2424 4.2424 5.0402 5.0402 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 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 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 3491 PWs) bands (ev): -49.0591 -49.0591 -48.9718 -48.9718 -42.6989 -42.6989 -42.5522 -42.5522 -4.8236 -4.8236 -4.0344 -4.0344 -1.8070 -1.8070 -0.4058 -0.4058 0.1331 0.1331 1.1010 1.1010 1.7223 1.7223 2.4030 2.4030 3.4644 3.4644 4.6763 4.6764 5.5296 5.5296 5.9187 5.9187 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9860 0.9860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1114 ( 3498 PWs) bands (ev): -49.0591 -49.0591 -48.9718 -48.9718 -42.6989 -42.6989 -42.5522 -42.5522 -4.7915 -4.7915 -4.0905 -4.0905 -1.8055 -1.8055 -0.4430 -0.4430 0.3476 0.3476 1.0262 1.0262 1.7154 1.7154 2.2522 2.2522 3.5705 3.5705 4.6810 4.6810 5.5108 5.5108 5.9881 5.9881 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0281 0.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.2228 ( 3506 PWs) bands (ev): -49.0591 -49.0591 -48.9718 -48.9718 -42.6989 -42.6989 -42.5522 -42.5522 -4.7542 -4.7542 -4.1511 -4.1511 -1.8040 -1.8040 -0.4664 -0.4664 0.7290 0.7290 0.7697 0.7697 1.7084 1.7084 2.1305 2.1305 3.6351 3.6351 4.6857 4.6857 5.5044 5.5044 6.0529 6.0529 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1103-0.0000 ( 3493 PWs) bands (ev): -49.0547 -49.0547 -48.9761 -48.9761 -42.6916 -42.6916 -42.5595 -42.5595 -4.7523 -4.7523 -3.9597 -3.9597 -2.2125 -2.2125 -0.9805 -0.9805 0.3016 0.3016 1.6542 1.6542 2.2661 2.2661 2.5644 2.5644 3.4424 3.4424 4.9848 4.9848 5.0667 5.0667 5.9474 5.9474 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1103 0.1114 ( 3494 PWs) bands (ev): -49.0547 -49.0547 -48.9761 -48.9761 -42.6916 -42.6916 -42.5595 -42.5595 -4.7220 -4.7220 -4.0124 -4.0124 -2.2111 -2.2111 -0.9993 -0.9993 0.5036 0.5036 1.5028 1.5028 2.2492 2.2492 2.4868 2.4868 3.5520 3.5520 4.9824 4.9824 5.1105 5.1105 6.0028 6.0028 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1015 0.1015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1103-0.2228 ( 3502 PWs) bands (ev): -49.0547 -49.0547 -48.9761 -48.9761 -42.6916 -42.6916 -42.5595 -42.5595 -4.6872 -4.6872 -4.0692 -4.0692 -2.2096 -2.2096 -1.0153 -1.0153 0.8313 0.8313 1.2024 1.2024 2.2626 2.2626 2.4340 2.4340 3.6139 3.6139 4.9875 4.9875 5.1530 5.1530 6.0610 6.0610 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2205-0.0000 ( 3501 PWs) bands (ev): -49.0426 -49.0426 -48.9882 -48.9882 -42.6713 -42.6713 -42.5799 -42.5799 -4.5351 -4.5351 -3.7276 -3.7276 -2.9492 -2.9492 -1.9036 -1.9036 0.8023 0.8023 2.7451 2.7451 2.9303 2.9303 3.0387 3.0387 3.3904 3.3904 3.9612 3.9612 5.5172 5.5172 6.0725 6.0725 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2205 0.1114 ( 3493 PWs) bands (ev): -49.0426 -49.0426 -48.9882 -48.9882 -42.6713 -42.6713 -42.5799 -42.5799 -4.5096 -4.5096 -3.7713 -3.7713 -2.9444 -2.9444 -1.9201 -1.9201 0.9858 0.9858 2.3667 2.3667 2.8628 2.8628 3.1818 3.1818 3.5384 3.5384 4.1024 4.1024 5.4219 5.4219 5.9776 5.9776 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2347 0.2347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2205-0.2228 ( 3490 PWs) bands (ev): -49.0426 -49.0426 -48.9882 -48.9882 -42.6713 -42.6713 -42.5799 -42.5799 -4.4812 -4.4812 -3.8178 -3.8178 -2.9393 -2.9393 -1.9363 -1.9363 1.2584 1.2584 1.9818 1.9818 2.8533 2.8533 3.2944 3.2944 3.5672 3.5672 4.2742 4.2742 5.2449 5.2449 6.0080 6.0080 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0357 0.0357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3308-0.0000 ( 3499 PWs) bands (ev): -49.0251 -49.0251 -49.0057 -49.0057 -42.6419 -42.6419 -42.6093 -42.6093 -4.1637 -4.1637 -3.6329 -3.6329 -3.3139 -3.3139 -2.7075 -2.7075 1.6166 1.6166 2.6966 2.6966 3.1893 3.1893 3.3180 3.3180 3.8402 3.8402 3.8787 3.8787 4.7793 4.7793 4.8723 4.8723 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 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 = 0.3333 0.3308 0.1114 ( 3477 PWs) bands (ev): -49.0251 -49.0251 -49.0057 -49.0057 -42.6419 -42.6419 -42.6093 -42.6093 -4.1450 -4.1450 -3.6206 -3.6206 -3.3480 -3.3480 -2.7307 -2.7307 1.7634 1.7634 2.7213 2.7213 3.1746 3.1746 3.3501 3.3501 3.4985 3.4985 4.1576 4.1576 4.4445 4.4445 5.1617 5.1617 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8522 0.8522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3308-0.2228 ( 3470 PWs) bands (ev): -49.0251 -49.0251 -49.0057 -49.0057 -42.6419 -42.6419 -42.6093 -42.6093 -4.1248 -4.1248 -3.6075 -3.6075 -3.3836 -3.3836 -2.7542 -2.7542 1.9609 1.9609 2.7482 2.7482 2.8880 2.8880 3.5216 3.5216 3.5904 3.5904 3.9362 3.9362 4.4207 4.4207 5.2703 5.2703 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5121 0.5121 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000-0.0000 ( 3486 PWs) bands (ev): -49.0578 -49.0578 -48.9755 -48.9755 -42.7004 -42.7004 -42.5468 -42.5468 -4.7200 -4.7200 -4.0761 -4.0761 -1.4759 -1.4759 -0.7489 -0.7489 0.8181 0.8181 0.9389 0.9389 2.1745 2.1745 2.4537 2.4537 3.3024 3.3024 3.6251 3.6251 5.6351 5.6351 5.9185 5.9185 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.1114 ( 3492 PWs) bands (ev): -49.0578 -49.0578 -48.9755 -48.9755 -42.7004 -42.7004 -42.5468 -42.5468 -4.7135 -4.7135 -4.0820 -4.0820 -1.4749 -1.4749 -0.7824 -0.7824 0.6563 0.6563 1.0595 1.0595 2.3356 2.3356 2.4498 2.4498 3.4258 3.4258 3.6316 3.6316 5.5097 5.5097 6.0208 6.0209 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000-0.2228 ( 3496 PWs) bands (ev): -49.0578 -49.0578 -48.9755 -48.9755 -42.7004 -42.7004 -42.5468 -42.5468 -4.7069 -4.7069 -4.0880 -4.0880 -1.4740 -1.4740 -0.8138 -0.8138 0.5592 0.5592 1.1181 1.1181 2.4459 2.4459 2.5112 2.5112 3.5460 3.5460 3.6382 3.6382 5.4030 5.4030 6.1068 6.1069 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1489 0.1489 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1103-0.0000 ( 3491 PWs) bands (ev): -49.0538 -49.0538 -48.9796 -48.9796 -42.6928 -42.6928 -42.5544 -42.5544 -4.6525 -4.6525 -4.0000 -4.0000 -1.9842 -1.9842 -1.1734 -1.1734 1.0997 1.0997 1.4765 1.4765 2.3416 2.3416 2.6092 2.6092 3.1673 3.1673 4.3068 4.3068 5.3153 5.3153 5.9998 5.9998 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 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 k = 0.4444 0.1103 0.1114 ( 3489 PWs) bands (ev): -49.0538 -49.0538 -48.9796 -48.9796 -42.6928 -42.6928 -42.5544 -42.5544 -4.6465 -4.6465 -4.0053 -4.0053 -1.9861 -1.9861 -1.1924 -1.1924 1.1063 1.1063 1.3378 1.3378 2.5430 2.5430 2.6336 2.6336 3.2957 3.2957 4.3208 4.3208 5.2550 5.2550 6.0074 6.0074 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 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 k = 0.4444 0.1103-0.2228 ( 3494 PWs) bands (ev): -49.0538 -49.0538 -48.9796 -48.9796 -42.6928 -42.6928 -42.5544 -42.5544 -4.6403 -4.6403 -4.0108 -4.0108 -1.9880 -1.9880 -1.2106 -1.2106 1.1328 1.1328 1.2090 1.2090 2.6057 2.6057 2.7923 2.7923 3.4150 3.4150 4.3362 4.3362 5.1847 5.1847 5.9529 5.9529 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2205-0.0000 ( 3487 PWs) bands (ev): -49.0423 -49.0423 -48.9910 -48.9910 -42.6715 -42.6715 -42.5757 -42.5757 -4.4435 -4.4435 -3.7644 -3.7644 -2.8114 -2.8114 -1.9847 -1.9847 1.5751 1.5751 2.6483 2.6483 2.8171 2.8171 2.8347 2.8347 3.0745 3.0745 4.4503 4.4503 5.3617 5.3617 5.9809 5.9809 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 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 k = 0.4444 0.2205 0.1114 ( 3487 PWs) bands (ev): -49.0423 -49.0423 -48.9910 -48.9910 -42.6715 -42.6715 -42.5757 -42.5757 -4.4385 -4.4385 -3.7685 -3.7685 -2.8124 -2.8124 -1.9922 -1.9922 1.5726 1.5726 2.2739 2.2739 2.7562 2.7562 3.1834 3.1834 3.3599 3.3599 4.4909 4.4909 5.2295 5.2296 5.8936 5.8936 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 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 k = 0.4444 0.2205-0.2228 ( 3480 PWs) bands (ev): -49.0423 -49.0423 -48.9910 -48.9910 -42.6715 -42.6715 -42.5757 -42.5757 -4.4334 -4.4334 -3.7727 -3.7727 -2.8135 -2.8135 -1.9996 -1.9996 1.5834 1.5834 2.0719 2.0719 2.7336 2.7336 3.3728 3.3728 3.6122 3.6122 4.5142 4.5142 5.1100 5.1100 5.8764 5.8764 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3308-0.0000 ( 3486 PWs) bands (ev): -49.0258 -49.0258 -49.0075 -49.0075 -42.6408 -42.6408 -42.6066 -42.6066 -4.0761 -4.0761 -3.5353 -3.5353 -3.3485 -3.3485 -2.7515 -2.7515 2.3373 2.3373 2.9016 2.9016 2.9966 2.9966 3.2744 3.2744 3.7454 3.7454 3.8096 3.8096 4.6884 4.6884 4.7907 4.7907 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 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 = 0.4444 0.3308 0.1114 ( 3473 PWs) bands (ev): -49.0258 -49.0258 -49.0075 -49.0075 -42.6408 -42.6408 -42.6066 -42.6066 -4.0727 -4.0727 -3.5325 -3.5325 -3.3535 -3.3535 -2.7556 -2.7556 2.2446 2.2446 2.7545 2.7545 3.1165 3.1165 3.3081 3.3081 3.5609 3.5609 4.2245 4.2245 4.4059 4.4059 5.3030 5.3030 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0554 0.0554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.3308-0.2228 ( 3482 PWs) bands (ev): -49.0258 -49.0258 -49.0075 -49.0075 -42.6408 -42.6408 -42.6066 -42.6066 -4.0691 -4.0691 -3.5295 -3.5295 -3.3587 -3.3587 -2.7597 -2.7597 2.1802 2.1802 2.6638 2.6638 3.0272 3.0272 3.4000 3.4000 3.7350 3.7350 4.0519 4.0519 4.6744 4.6744 5.5948 5.5948 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.1103 0.0000 ( 3497 PWs) bands (ev): -49.0570 -49.0570 -48.9668 -48.9668 -42.6873 -42.6873 -42.5751 -42.5751 -4.9738 -4.9738 -3.8753 -3.8753 -2.7883 -2.7883 -0.8835 -0.8835 -0.6761 -0.6761 2.1765 2.1765 2.2696 2.2696 2.7006 2.7006 4.3933 4.3933 4.4651 4.4651 5.7064 5.7064 6.2013 6.2013 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 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 =-0.1111 0.1103-0.1114 ( 3504 PWs) bands (ev): -49.0570 -49.0570 -48.9668 -48.9668 -42.6873 -42.6873 -42.5751 -42.5751 -4.9071 -4.9071 -4.0329 -4.0329 -2.7834 -2.7834 -0.6975 -0.6975 -0.5131 -0.5131 1.6779 1.6779 2.2696 2.2696 2.7331 2.7331 4.4865 4.4865 4.5209 4.5209 5.7092 5.7092 6.1043 6.1043 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 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 =-0.1111 0.1103 0.2228 ( 3512 PWs) bands (ev): -49.0570 -49.0570 -48.9668 -48.9668 -42.6873 -42.6873 -42.5751 -42.5751 -4.8159 -4.8159 -4.2047 -4.2047 -2.7785 -2.7785 -0.7134 -0.7134 0.0507 0.0507 1.0158 1.0158 2.2684 2.2684 2.7441 2.7441 4.5008 4.5008 4.6677 4.6677 5.7118 5.7118 5.9744 5.9744 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 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 =-0.1111 0.2205-0.0000 ( 3495 PWs) bands (ev): -49.0431 -49.0431 -48.9807 -48.9807 -42.6700 -42.6700 -42.5924 -42.5924 -4.7446 -4.7446 -3.6491 -3.6491 -3.3100 -3.3100 -1.7860 -1.7860 -0.3658 -0.3658 2.6629 2.6629 3.0135 3.0135 3.4973 3.4973 3.7553 3.7553 4.6359 4.6359 5.3334 5.3334 5.7235 5.7235 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8627 0.8627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.2205-0.1114 ( 3499 PWs) bands (ev): -49.0431 -49.0431 -48.9807 -48.9807 -42.6700 -42.6700 -42.5924 -42.5924 -4.6867 -4.6867 -3.7829 -3.7829 -3.2970 -3.2970 -1.8240 -1.8240 -0.0186 -0.0186 2.1711 2.1711 3.2169 3.2169 3.5374 3.5374 3.7650 3.7650 4.6561 4.6561 5.2392 5.2392 5.4151 5.4151 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2479 0.2479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.2205 0.2228 ( 3512 PWs) bands (ev): -49.0431 -49.0431 -48.9807 -48.9807 -42.6700 -42.6700 -42.5924 -42.5924 -4.6122 -4.6122 -3.9265 -3.9265 -3.2834 -3.2834 -1.8618 -1.8618 0.5178 0.5178 1.5225 1.5225 3.4788 3.4788 3.5514 3.5514 3.8095 3.8095 4.6681 4.6681 4.8493 4.8493 5.3737 5.3737 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 1.0000 1.0000 1.0000 1.0000 0.9608 0.9608 0.1054 0.1054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3308-0.0000 ( 3499 PWs) bands (ev): -49.0231 -49.0231 -49.0008 -49.0008 -42.6450 -42.6450 -42.6173 -42.6173 -4.3723 -4.3723 -3.8782 -3.8782 -3.2462 -3.2462 -2.6364 -2.6364 0.4835 0.4835 1.6347 1.6347 3.4556 3.4556 4.2573 4.2573 4.4487 4.4487 4.5096 4.5096 4.7034 4.7034 4.8847 4.8847 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 1.0000 1.0000 1.0000 1.0000 0.9926 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3308-0.1114 ( 3506 PWs) bands (ev): -49.0231 -49.0231 -49.0008 -49.0008 -42.6450 -42.6450 -42.6173 -42.6173 -4.3285 -4.3285 -3.8508 -3.8508 -3.3477 -3.3477 -2.7032 -2.7032 0.7999 0.7999 1.9092 1.9092 2.9686 2.9686 4.0299 4.0299 4.2965 4.2965 4.4712 4.4712 4.7251 4.7251 4.9124 4.9124 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 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 0.0000 0.0000 k =-0.1111 0.3308 0.2228 ( 3492 PWs) bands (ev): -49.0231 -49.0231 -49.0008 -49.0008 -42.6450 -42.6450 -42.6173 -42.6173 -4.2766 -4.2766 -3.8208 -3.8208 -3.4533 -3.4533 -2.7709 -2.7709 1.2855 1.2855 2.3166 2.3166 2.3522 2.3522 3.4831 3.4831 4.3351 4.3351 4.4693 4.4693 4.7379 4.7379 4.9033 4.9033 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9470 0.9470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.1103 0.0000 ( 3505 PWs) bands (ev): -49.0560 -49.0560 -48.9711 -48.9711 -42.6895 -42.6895 -42.5676 -42.5676 -4.8789 -4.8789 -3.9116 -3.9116 -2.5325 -2.5325 -0.7698 -0.7698 -0.4188 -0.4188 2.0774 2.0774 2.1693 2.1693 2.4079 2.4079 3.8423 3.8423 4.6967 4.6967 5.8191 5.8191 5.9631 5.9631 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 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 =-0.2222 0.1103-0.1114 ( 3498 PWs) bands (ev): -49.0560 -49.0560 -48.9711 -48.9711 -42.6895 -42.6895 -42.5676 -42.5676 -4.8254 -4.8254 -4.0231 -4.0231 -2.5287 -2.5287 -0.7895 -0.7895 -0.1079 -0.1079 1.7402 1.7402 2.1641 2.1641 2.3430 2.3430 3.9059 3.9059 4.7923 4.7923 5.8428 5.8428 5.9708 5.9708 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 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 =-0.2222 0.1103 0.2228 ( 3506 PWs) bands (ev): -49.0560 -49.0560 -48.9711 -48.9711 -42.6895 -42.6895 -42.5676 -42.5676 -4.7567 -4.7567 -4.1458 -4.1458 -2.5248 -2.5248 -0.8043 -0.8043 0.3747 0.3747 1.1949 1.1949 2.1595 2.1595 2.3333 2.3333 3.9413 3.9413 4.9006 4.9006 5.8672 5.8672 5.9699 5.9699 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 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 =-0.2222 0.2205 0.0000 ( 3497 PWs) bands (ev): -49.0430 -49.0430 -48.9842 -48.9842 -42.6707 -42.6707 -42.5864 -42.5864 -4.6539 -4.6539 -3.6828 -3.6828 -3.1465 -3.1465 -1.8227 -1.8227 0.0936 0.0936 2.8875 2.8875 3.0368 3.0368 3.3242 3.3242 3.4040 3.4040 3.8640 3.8640 5.5586 5.5586 5.9128 5.9128 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.2205-0.1114 ( 3499 PWs) bands (ev): -49.0430 -49.0430 -48.9842 -48.9842 -42.6707 -42.6707 -42.5864 -42.5864 -4.6081 -4.6081 -3.7769 -3.7769 -3.1365 -3.1365 -1.8512 -1.8512 0.3834 0.3834 2.3388 2.3388 3.1807 3.1807 3.2580 3.2580 3.6511 3.6511 3.9367 3.9367 5.4352 5.4352 5.7031 5.7031 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.2205 0.2228 ( 3504 PWs) bands (ev): -49.0430 -49.0430 -48.9842 -48.9842 -42.6707 -42.6707 -42.5864 -42.5864 -4.5521 -4.5521 -3.8785 -3.8785 -3.1259 -3.1259 -1.8794 -1.8794 0.8320 0.8320 1.7637 1.7637 3.2283 3.2283 3.2455 3.2455 3.8976 3.8976 3.9857 3.9857 5.1017 5.1017 5.6860 5.6860 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 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 =-0.2222 0.3308-0.0000 ( 3504 PWs) bands (ev): -49.0241 -49.0241 -49.0031 -49.0031 -42.6436 -42.6436 -42.6135 -42.6135 -4.2807 -4.2807 -3.7685 -3.7685 -3.2736 -3.2736 -2.6615 -2.6615 0.9321 0.9321 2.0623 2.0623 3.6757 3.6757 3.7903 3.7903 3.8639 3.8639 4.0634 4.0634 4.7152 4.7152 4.8670 4.8670 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.3308-0.1114 ( 3493 PWs) bands (ev): -49.0241 -49.0241 -49.0031 -49.0031 -42.6436 -42.6436 -42.6135 -42.6135 -4.2464 -4.2464 -3.7466 -3.7466 -3.3454 -3.3454 -2.7093 -2.7093 1.1932 1.1932 2.2781 2.2781 3.1467 3.1467 3.8022 3.8022 3.9159 3.9159 4.1504 4.1504 4.3239 4.3239 5.0065 5.0065 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 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 0.0000 0.0000 k =-0.2222 0.3308 0.2228 ( 3488 PWs) bands (ev): -49.0240 -49.0240 -49.0031 -49.0031 -42.6436 -42.6436 -42.6135 -42.6135 -4.2070 -4.2070 -3.7229 -3.7229 -3.4208 -3.4208 -2.7579 -2.7579 1.5860 1.5860 2.5776 2.5776 2.6130 2.6130 3.7338 3.7338 3.9041 3.9041 3.9744 3.9744 4.2423 4.2423 5.0402 5.0402 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 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 0.0000 0.0000 k =-0.3333 0.1103 0.0000 ( 3493 PWs) bands (ev): -49.0547 -49.0547 -48.9761 -48.9761 -42.6916 -42.6916 -42.5595 -42.5595 -4.7523 -4.7523 -3.9597 -3.9597 -2.2125 -2.2125 -0.9805 -0.9805 0.3016 0.3016 1.6542 1.6542 2.2661 2.2661 2.5644 2.5644 3.4424 3.4424 4.9847 4.9847 5.0667 5.0667 5.9474 5.9474 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1103-0.1114 ( 3494 PWs) bands (ev): -49.0547 -49.0547 -48.9761 -48.9761 -42.6916 -42.6916 -42.5595 -42.5595 -4.7220 -4.7220 -4.0124 -4.0124 -2.2111 -2.2111 -0.9993 -0.9993 0.5036 0.5036 1.5028 1.5028 2.2493 2.2493 2.4868 2.4868 3.5519 3.5519 4.9824 4.9824 5.1105 5.1105 6.0028 6.0028 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1016 0.1016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1103 0.2228 ( 3502 PWs) bands (ev): -49.0547 -49.0547 -48.9761 -48.9761 -42.6916 -42.6916 -42.5595 -42.5595 -4.6872 -4.6872 -4.0692 -4.0692 -2.2096 -2.2096 -1.0153 -1.0153 0.8313 0.8313 1.2024 1.2024 2.2626 2.2626 2.4340 2.4340 3.6139 3.6139 4.9875 4.9875 5.1530 5.1530 6.0610 6.0610 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.2205 0.0000 ( 3501 PWs) bands (ev): -49.0426 -49.0426 -48.9882 -48.9882 -42.6713 -42.6713 -42.5799 -42.5799 -4.5351 -4.5351 -3.7276 -3.7276 -2.9492 -2.9492 -1.9036 -1.9036 0.8023 0.8023 2.7450 2.7450 2.9304 2.9304 3.0387 3.0387 3.3904 3.3904 3.9612 3.9612 5.5172 5.5172 6.0725 6.0725 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.2205-0.1114 ( 3493 PWs) bands (ev): -49.0426 -49.0426 -48.9882 -48.9882 -42.6713 -42.6713 -42.5799 -42.5799 -4.5096 -4.5096 -3.7713 -3.7713 -2.9443 -2.9443 -1.9201 -1.9201 0.9858 0.9858 2.3667 2.3667 2.8629 2.8629 3.1817 3.1817 3.5384 3.5384 4.1024 4.1024 5.4219 5.4219 5.9776 5.9776 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2350 0.2350 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.2205 0.2228 ( 3490 PWs) bands (ev): -49.0426 -49.0426 -48.9882 -48.9882 -42.6713 -42.6713 -42.5799 -42.5799 -4.4812 -4.4812 -3.8178 -3.8178 -2.9393 -2.9393 -1.9363 -1.9363 1.2584 1.2584 1.9817 1.9817 2.8534 2.8534 3.2943 3.2943 3.5671 3.5671 4.2742 4.2742 5.2450 5.2450 6.0080 6.0080 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0357 0.0357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3308 0.0000 ( 3499 PWs) bands (ev): -49.0251 -49.0251 -49.0057 -49.0057 -42.6419 -42.6419 -42.6093 -42.6093 -4.1637 -4.1637 -3.6329 -3.6329 -3.3140 -3.3140 -2.7075 -2.7075 1.6166 1.6166 2.6966 2.6966 3.1893 3.1893 3.3179 3.3179 3.8402 3.8402 3.8786 3.8786 4.7794 4.7794 4.8723 4.8723 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 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 =-0.3333 0.3308-0.1114 ( 3477 PWs) bands (ev): -49.0251 -49.0251 -49.0057 -49.0057 -42.6419 -42.6419 -42.6093 -42.6093 -4.1450 -4.1450 -3.6206 -3.6206 -3.3480 -3.3480 -2.7307 -2.7307 1.7634 1.7634 2.7213 2.7213 3.1746 3.1746 3.3501 3.3501 3.4984 3.4984 4.1575 4.1575 4.4445 4.4445 5.1617 5.1617 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8524 0.8524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3308 0.2228 ( 3470 PWs) bands (ev): -49.0251 -49.0251 -49.0057 -49.0057 -42.6419 -42.6419 -42.6093 -42.6093 -4.1248 -4.1248 -3.6075 -3.6075 -3.3836 -3.3836 -2.7542 -2.7542 1.9609 1.9609 2.7482 2.7482 2.8880 2.8880 3.5216 3.5216 3.5904 3.5904 3.9362 3.9362 4.4207 4.4207 5.2703 5.2703 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5124 0.5124 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444 0.1103 0.0000 ( 3491 PWs) bands (ev): -49.0538 -49.0538 -48.9796 -48.9796 -42.6928 -42.6928 -42.5544 -42.5544 -4.6525 -4.6525 -4.0000 -4.0000 -1.9841 -1.9841 -1.1734 -1.1734 1.0997 1.0997 1.4764 1.4764 2.3416 2.3416 2.6093 2.6093 3.1673 3.1673 4.3067 4.3067 5.3153 5.3153 5.9998 5.9999 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 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 k =-0.4444 0.1103-0.1114 ( 3489 PWs) bands (ev): -49.0538 -49.0538 -48.9796 -48.9796 -42.6928 -42.6928 -42.5544 -42.5544 -4.6465 -4.6465 -4.0053 -4.0053 -1.9861 -1.9861 -1.1924 -1.1924 1.1063 1.1063 1.3377 1.3377 2.5430 2.5430 2.6336 2.6336 3.2957 3.2957 4.3207 4.3207 5.2550 5.2550 6.0074 6.0074 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 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 k =-0.4444 0.1103 0.2228 ( 3494 PWs) bands (ev): -49.0538 -49.0538 -48.9796 -48.9796 -42.6928 -42.6928 -42.5544 -42.5544 -4.6403 -4.6403 -4.0108 -4.0108 -1.9880 -1.9880 -1.2106 -1.2106 1.1328 1.1328 1.2090 1.2090 2.6058 2.6058 2.7922 2.7922 3.4150 3.4150 4.3362 4.3362 5.1847 5.1847 5.9529 5.9529 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444 0.2205 0.0000 ( 3487 PWs) bands (ev): -49.0423 -49.0423 -48.9910 -48.9910 -42.6715 -42.6715 -42.5757 -42.5757 -4.4435 -4.4435 -3.7644 -3.7644 -2.8114 -2.8114 -1.9847 -1.9847 1.5751 1.5751 2.6482 2.6482 2.8171 2.8171 2.8347 2.8347 3.0744 3.0744 4.4503 4.4503 5.3617 5.3617 5.9809 5.9809 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 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 k =-0.4444 0.2205-0.1114 ( 3487 PWs) bands (ev): -49.0423 -49.0423 -48.9910 -48.9910 -42.6715 -42.6715 -42.5757 -42.5757 -4.4385 -4.4385 -3.7685 -3.7685 -2.8124 -2.8124 -1.9922 -1.9922 1.5726 1.5726 2.2739 2.2739 2.7563 2.7563 3.1834 3.1834 3.3599 3.3599 4.4909 4.4909 5.2296 5.2296 5.8936 5.8936 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 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 k =-0.4444 0.2205 0.2228 ( 3480 PWs) bands (ev): -49.0423 -49.0423 -48.9910 -48.9910 -42.6715 -42.6715 -42.5757 -42.5757 -4.4334 -4.4334 -3.7727 -3.7727 -2.8135 -2.8135 -1.9996 -1.9996 1.5834 1.5834 2.0719 2.0719 2.7336 2.7336 3.3728 3.3728 3.6122 3.6122 4.5142 4.5142 5.1100 5.1100 5.8764 5.8764 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444 0.3308 0.0000 ( 3486 PWs) bands (ev): -49.0258 -49.0258 -49.0075 -49.0075 -42.6408 -42.6408 -42.6066 -42.6066 -4.0762 -4.0762 -3.5353 -3.5353 -3.3485 -3.3485 -2.7515 -2.7515 2.3373 2.3373 2.9016 2.9016 2.9966 2.9966 3.2744 3.2744 3.7454 3.7454 3.8096 3.8096 4.6884 4.6884 4.7908 4.7908 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 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 =-0.4444 0.3308-0.1114 ( 3473 PWs) bands (ev): -49.0258 -49.0258 -49.0075 -49.0075 -42.6408 -42.6408 -42.6066 -42.6066 -4.0727 -4.0727 -3.5325 -3.5325 -3.3535 -3.3535 -2.7556 -2.7556 2.2445 2.2445 2.7545 2.7545 3.1165 3.1165 3.3081 3.3081 3.5609 3.5609 4.2244 4.2244 4.4059 4.4059 5.3030 5.3030 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0554 0.0554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4444 0.3308 0.2228 ( 3482 PWs) bands (ev): -49.0258 -49.0258 -49.0075 -49.0075 -42.6408 -42.6408 -42.6066 -42.6066 -4.0691 -4.0691 -3.5295 -3.5295 -3.3587 -3.3587 -2.7597 -2.7597 2.1802 2.1802 2.6639 2.6639 3.0272 3.0272 3.4000 3.4000 3.7350 3.7350 4.0519 4.0519 4.6744 4.6744 5.5948 5.5948 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.5223 ev ! total energy = -81.83921101 Ry Harris-Foulkes estimate = -81.83921096 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -44.70328086 Ry hartree contribution = 23.77632234 Ry xc contribution = -26.29090204 Ry ewald contribution = -34.62114057 Ry smearing contrib. (-TS) = -0.00020988 Ry convergence has been achieved in 13 iterations Writing output data file LiB.save init_run : 4.24s CPU 4.57s WALL ( 1 calls) electrons : 77.02s CPU 78.22s WALL ( 1 calls) Called by init_run: wfcinit : 4.02s CPU 4.15s WALL ( 1 calls) potinit : 0.04s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 65.69s CPU 66.58s WALL ( 13 calls) sum_band : 10.75s CPU 10.91s WALL ( 13 calls) v_of_rho : 0.08s CPU 0.10s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.08s WALL ( 14 calls) newd : 0.38s CPU 0.39s WALL ( 14 calls) mix_rho : 0.06s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.19s WALL ( 2592 calls) cegterg : 63.40s CPU 64.13s WALL ( 1248 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.52s WALL ( 1248 calls) addusdens : 0.17s CPU 0.17s WALL ( 13 calls) Called by *egterg: h_psi : 47.87s CPU 50.16s WALL ( 4783 calls) s_psi : 2.47s CPU 2.51s WALL ( 4783 calls) g_psi : 0.08s CPU 0.09s WALL ( 3439 calls) cdiaghg : 10.27s CPU 9.68s WALL ( 4687 calls) cegterg:over : 1.86s CPU 1.82s WALL ( 3439 calls) cegterg:upda : 0.54s CPU 0.77s WALL ( 3439 calls) cegterg:last : 0.26s CPU 0.39s WALL ( 1248 calls) Called by h_psi: h_psi:vloc : 43.62s CPU 45.69s WALL ( 4783 calls) h_psi:vnl : 4.21s CPU 4.40s WALL ( 4783 calls) add_vuspsi : 1.77s CPU 1.86s WALL ( 4783 calls) General routines calbec : 3.17s CPU 3.29s WALL ( 6031 calls) fft : 0.17s CPU 0.23s WALL ( 418 calls) ffts : 0.02s CPU 0.02s WALL ( 108 calls) fftw : 50.82s CPU 52.40s WALL ( 491800 calls) interpolate : 0.07s CPU 0.07s WALL ( 108 calls) Parallel routines fft_scatter : 38.40s CPU 37.11s WALL ( 492326 calls) PWSCF : 1m25.44s CPU 1m28.58s WALL This run was terminated on: 17:38:25 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=