Program PWSCF v.5.1.1 starts on 16Jul2015 at 16: 8: 4 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 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 36 20 6 1084 466 78 Max 38 21 7 1086 483 82 Sum 1159 669 199 34731 15179 2549 bravais-lattice index = 14 lattice parameter (alat) = 6.5825 a.u. unit-cell volume = 347.9553 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.582483 celldm(2)= 1.024833 celldm(3)= 1.190423 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 1.024833 0.000000 ) a(3) = ( 0.000000 0.000000 1.190423 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.975769 -0.000000 ) b(3) = ( 0.000000 0.000000 0.840038 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 O 6.00 15.99940 O( 1.00) C 4.00 12.01070 C( 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= 100 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1400063), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.2800125), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.4200188), wk = 0.0034014 k( 5) = ( 0.0000000 0.1393956 -0.0000000), wk = 0.0068027 k( 6) = ( 0.0000000 0.1393956 0.1400063), wk = 0.0136054 k( 7) = ( 0.0000000 0.1393956 0.2800125), wk = 0.0136054 k( 8) = ( 0.0000000 0.1393956 -0.4200188), wk = 0.0068027 k( 9) = ( 0.0000000 0.2787911 -0.0000000), wk = 0.0068027 k( 10) = ( 0.0000000 0.2787911 0.1400063), wk = 0.0136054 k( 11) = ( 0.0000000 0.2787911 0.2800125), wk = 0.0136054 k( 12) = ( 0.0000000 0.2787911 -0.4200188), wk = 0.0068027 k( 13) = ( 0.0000000 0.4181867 -0.0000000), wk = 0.0068027 k( 14) = ( 0.0000000 0.4181867 0.1400063), wk = 0.0136054 k( 15) = ( 0.0000000 0.4181867 0.2800125), wk = 0.0136054 k( 16) = ( 0.0000000 0.4181867 -0.4200188), wk = 0.0068027 k( 17) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0068027 k( 18) = ( 0.1428571 -0.0000000 0.1400063), wk = 0.0136054 k( 19) = ( 0.1428571 -0.0000000 0.2800125), wk = 0.0136054 k( 20) = ( 0.1428571 -0.0000000 -0.4200188), wk = 0.0068027 k( 21) = ( 0.1428571 0.1393956 -0.0000000), wk = 0.0068027 k( 22) = ( 0.1428571 0.1393956 0.1400063), wk = 0.0136054 k( 23) = ( 0.1428571 0.1393956 0.2800125), wk = 0.0136054 k( 24) = ( 0.1428571 0.1393956 -0.4200188), wk = 0.0068027 k( 25) = ( 0.1428571 0.2787911 -0.0000000), wk = 0.0068027 k( 26) = ( 0.1428571 0.2787911 0.1400063), wk = 0.0136054 k( 27) = ( 0.1428571 0.2787911 0.2800125), wk = 0.0136054 k( 28) = ( 0.1428571 0.2787911 -0.4200188), wk = 0.0068027 k( 29) = ( 0.1428571 0.4181867 -0.0000000), wk = 0.0068027 k( 30) = ( 0.1428571 0.4181867 0.1400063), wk = 0.0136054 k( 31) = ( 0.1428571 0.4181867 0.2800125), wk = 0.0136054 k( 32) = ( 0.1428571 0.4181867 -0.4200188), wk = 0.0068027 k( 33) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0068027 k( 34) = ( 0.2857143 -0.0000000 0.1400063), wk = 0.0136054 k( 35) = ( 0.2857143 -0.0000000 0.2800125), wk = 0.0136054 k( 36) = ( 0.2857143 -0.0000000 -0.4200188), wk = 0.0068027 k( 37) = ( 0.2857143 0.1393956 -0.0000000), wk = 0.0068027 k( 38) = ( 0.2857143 0.1393956 0.1400063), wk = 0.0136054 k( 39) = ( 0.2857143 0.1393956 0.2800125), wk = 0.0136054 k( 40) = ( 0.2857143 0.1393956 -0.4200188), wk = 0.0068027 k( 41) = ( 0.2857143 0.2787911 -0.0000000), wk = 0.0068027 k( 42) = ( 0.2857143 0.2787911 0.1400063), wk = 0.0136054 k( 43) = ( 0.2857143 0.2787911 0.2800125), wk = 0.0136054 k( 44) = ( 0.2857143 0.2787911 -0.4200188), wk = 0.0068027 k( 45) = ( 0.2857143 0.4181867 -0.0000000), wk = 0.0068027 k( 46) = ( 0.2857143 0.4181867 0.1400063), wk = 0.0136054 k( 47) = ( 0.2857143 0.4181867 0.2800125), wk = 0.0136054 k( 48) = ( 0.2857143 0.4181867 -0.4200188), wk = 0.0068027 k( 49) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0068027 k( 50) = ( 0.4285714 -0.0000000 0.1400063), wk = 0.0136054 k( 51) = ( 0.4285714 -0.0000000 0.2800125), wk = 0.0136054 k( 52) = ( 0.4285714 -0.0000000 -0.4200188), wk = 0.0068027 k( 53) = ( 0.4285714 0.1393956 -0.0000000), wk = 0.0068027 k( 54) = ( 0.4285714 0.1393956 0.1400063), wk = 0.0136054 k( 55) = ( 0.4285714 0.1393956 0.2800125), wk = 0.0136054 k( 56) = ( 0.4285714 0.1393956 -0.4200188), wk = 0.0068027 k( 57) = ( 0.4285714 0.2787911 -0.0000000), wk = 0.0068027 k( 58) = ( 0.4285714 0.2787911 0.1400063), wk = 0.0136054 k( 59) = ( 0.4285714 0.2787911 0.2800125), wk = 0.0136054 k( 60) = ( 0.4285714 0.2787911 -0.4200188), wk = 0.0068027 k( 61) = ( 0.4285714 0.4181867 -0.0000000), wk = 0.0068027 k( 62) = ( 0.4285714 0.4181867 0.1400063), wk = 0.0136054 k( 63) = ( 0.4285714 0.4181867 0.2800125), wk = 0.0136054 k( 64) = ( 0.4285714 0.4181867 -0.4200188), wk = 0.0068027 k( 65) = ( -0.1428571 0.1393956 0.0000000), wk = 0.0068027 k( 66) = ( -0.1428571 0.1393956 -0.1400063), wk = 0.0136054 k( 67) = ( -0.1428571 0.1393956 -0.2800125), wk = 0.0136054 k( 68) = ( -0.1428571 0.1393956 0.4200188), wk = 0.0068027 k( 69) = ( -0.1428571 0.2787911 -0.0000000), wk = 0.0068027 k( 70) = ( -0.1428571 0.2787911 -0.1400063), wk = 0.0136054 k( 71) = ( -0.1428571 0.2787911 -0.2800125), wk = 0.0136054 k( 72) = ( -0.1428571 0.2787911 0.4200188), wk = 0.0068027 k( 73) = ( -0.1428571 0.4181867 -0.0000000), wk = 0.0068027 k( 74) = ( -0.1428571 0.4181867 -0.1400063), wk = 0.0136054 k( 75) = ( -0.1428571 0.4181867 -0.2800125), wk = 0.0136054 k( 76) = ( -0.1428571 0.4181867 0.4200188), wk = 0.0068027 k( 77) = ( -0.2857143 0.1393956 0.0000000), wk = 0.0068027 k( 78) = ( -0.2857143 0.1393956 -0.1400063), wk = 0.0136054 k( 79) = ( -0.2857143 0.1393956 -0.2800125), wk = 0.0136054 k( 80) = ( -0.2857143 0.1393956 0.4200188), wk = 0.0068027 k( 81) = ( -0.2857143 0.2787911 0.0000000), wk = 0.0068027 k( 82) = ( -0.2857143 0.2787911 -0.1400063), wk = 0.0136054 k( 83) = ( -0.2857143 0.2787911 -0.2800125), wk = 0.0136054 k( 84) = ( -0.2857143 0.2787911 0.4200188), wk = 0.0068027 k( 85) = ( -0.2857143 0.4181867 -0.0000000), wk = 0.0068027 k( 86) = ( -0.2857143 0.4181867 -0.1400063), wk = 0.0136054 k( 87) = ( -0.2857143 0.4181867 -0.2800125), wk = 0.0136054 k( 88) = ( -0.2857143 0.4181867 0.4200188), wk = 0.0068027 k( 89) = ( -0.4285714 0.1393956 0.0000000), wk = 0.0068027 k( 90) = ( -0.4285714 0.1393956 -0.1400063), wk = 0.0136054 k( 91) = ( -0.4285714 0.1393956 -0.2800125), wk = 0.0136054 k( 92) = ( -0.4285714 0.1393956 0.4200188), wk = 0.0068027 k( 93) = ( -0.4285714 0.2787911 0.0000000), wk = 0.0068027 k( 94) = ( -0.4285714 0.2787911 -0.1400063), wk = 0.0136054 k( 95) = ( -0.4285714 0.2787911 -0.2800125), wk = 0.0136054 k( 96) = ( -0.4285714 0.2787911 0.4200188), wk = 0.0068027 k( 97) = ( -0.4285714 0.4181867 0.0000000), wk = 0.0068027 k( 98) = ( -0.4285714 0.4181867 -0.1400063), wk = 0.0136054 k( 99) = ( -0.4285714 0.4181867 -0.2800125), wk = 0.0136054 k( 100) = ( -0.4285714 0.4181867 0.4200188), wk = 0.0068027 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034014 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0068027 k( 6) = ( 0.0000000 0.1428571 0.1666667), wk = 0.0136054 k( 7) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0136054 k( 8) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0068027 k( 9) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0068027 k( 10) = ( 0.0000000 0.2857143 0.1666667), wk = 0.0136054 k( 11) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0136054 k( 12) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0068027 k( 13) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0068027 k( 14) = ( 0.0000000 0.4285714 0.1666667), wk = 0.0136054 k( 15) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0136054 k( 16) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0068027 k( 17) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0068027 k( 18) = ( 0.1428571 -0.0000000 0.1666667), wk = 0.0136054 k( 19) = ( 0.1428571 -0.0000000 0.3333333), wk = 0.0136054 k( 20) = ( 0.1428571 -0.0000000 -0.5000000), wk = 0.0068027 k( 21) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0068027 k( 22) = ( 0.1428571 0.1428571 0.1666667), wk = 0.0136054 k( 23) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0136054 k( 24) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0068027 k( 25) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0068027 k( 26) = ( 0.1428571 0.2857143 0.1666667), wk = 0.0136054 k( 27) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0136054 k( 28) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0068027 k( 29) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0068027 k( 30) = ( 0.1428571 0.4285714 0.1666667), wk = 0.0136054 k( 31) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0136054 k( 32) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0068027 k( 33) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0068027 k( 34) = ( 0.2857143 -0.0000000 0.1666667), wk = 0.0136054 k( 35) = ( 0.2857143 -0.0000000 0.3333333), wk = 0.0136054 k( 36) = ( 0.2857143 -0.0000000 -0.5000000), wk = 0.0068027 k( 37) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0068027 k( 38) = ( 0.2857143 0.1428571 0.1666667), wk = 0.0136054 k( 39) = ( 0.2857143 0.1428571 0.3333333), wk = 0.0136054 k( 40) = ( 0.2857143 0.1428571 -0.5000000), wk = 0.0068027 k( 41) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0068027 k( 42) = ( 0.2857143 0.2857143 0.1666667), wk = 0.0136054 k( 43) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0136054 k( 44) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0068027 k( 45) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0068027 k( 46) = ( 0.2857143 0.4285714 0.1666667), wk = 0.0136054 k( 47) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0136054 k( 48) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0068027 k( 49) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0068027 k( 50) = ( 0.4285714 -0.0000000 0.1666667), wk = 0.0136054 k( 51) = ( 0.4285714 -0.0000000 0.3333333), wk = 0.0136054 k( 52) = ( 0.4285714 -0.0000000 -0.5000000), wk = 0.0068027 k( 53) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0068027 k( 54) = ( 0.4285714 0.1428571 0.1666667), wk = 0.0136054 k( 55) = ( 0.4285714 0.1428571 0.3333333), wk = 0.0136054 k( 56) = ( 0.4285714 0.1428571 -0.5000000), wk = 0.0068027 k( 57) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0068027 k( 58) = ( 0.4285714 0.2857143 0.1666667), wk = 0.0136054 k( 59) = ( 0.4285714 0.2857143 0.3333333), wk = 0.0136054 k( 60) = ( 0.4285714 0.2857143 -0.5000000), wk = 0.0068027 k( 61) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0068027 k( 62) = ( 0.4285714 0.4285714 0.1666667), wk = 0.0136054 k( 63) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0136054 k( 64) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0068027 k( 65) = ( -0.1428571 0.1428571 0.0000000), wk = 0.0068027 k( 66) = ( -0.1428571 0.1428571 -0.1666667), wk = 0.0136054 k( 67) = ( -0.1428571 0.1428571 -0.3333333), wk = 0.0136054 k( 68) = ( -0.1428571 0.1428571 0.5000000), wk = 0.0068027 k( 69) = ( -0.1428571 0.2857143 0.0000000), wk = 0.0068027 k( 70) = ( -0.1428571 0.2857143 -0.1666667), wk = 0.0136054 k( 71) = ( -0.1428571 0.2857143 -0.3333333), wk = 0.0136054 k( 72) = ( -0.1428571 0.2857143 0.5000000), wk = 0.0068027 k( 73) = ( -0.1428571 0.4285714 0.0000000), wk = 0.0068027 k( 74) = ( -0.1428571 0.4285714 -0.1666667), wk = 0.0136054 k( 75) = ( -0.1428571 0.4285714 -0.3333333), wk = 0.0136054 k( 76) = ( -0.1428571 0.4285714 0.5000000), wk = 0.0068027 k( 77) = ( -0.2857143 0.1428571 0.0000000), wk = 0.0068027 k( 78) = ( -0.2857143 0.1428571 -0.1666667), wk = 0.0136054 k( 79) = ( -0.2857143 0.1428571 -0.3333333), wk = 0.0136054 k( 80) = ( -0.2857143 0.1428571 0.5000000), wk = 0.0068027 k( 81) = ( -0.2857143 0.2857143 0.0000000), wk = 0.0068027 k( 82) = ( -0.2857143 0.2857143 -0.1666667), wk = 0.0136054 k( 83) = ( -0.2857143 0.2857143 -0.3333333), wk = 0.0136054 k( 84) = ( -0.2857143 0.2857143 0.5000000), wk = 0.0068027 k( 85) = ( -0.2857143 0.4285714 0.0000000), wk = 0.0068027 k( 86) = ( -0.2857143 0.4285714 -0.1666667), wk = 0.0136054 k( 87) = ( -0.2857143 0.4285714 -0.3333333), wk = 0.0136054 k( 88) = ( -0.2857143 0.4285714 0.5000000), wk = 0.0068027 k( 89) = ( -0.4285714 0.1428571 0.0000000), wk = 0.0068027 k( 90) = ( -0.4285714 0.1428571 -0.1666667), wk = 0.0136054 k( 91) = ( -0.4285714 0.1428571 -0.3333333), wk = 0.0136054 k( 92) = ( -0.4285714 0.1428571 0.5000000), wk = 0.0068027 k( 93) = ( -0.4285714 0.2857143 0.0000000), wk = 0.0068027 k( 94) = ( -0.4285714 0.2857143 -0.1666667), wk = 0.0136054 k( 95) = ( -0.4285714 0.2857143 -0.3333333), wk = 0.0136054 k( 96) = ( -0.4285714 0.2857143 0.5000000), wk = 0.0068027 k( 97) = ( -0.4285714 0.4285714 0.0000000), wk = 0.0068027 k( 98) = ( -0.4285714 0.4285714 -0.1666667), wk = 0.0136054 k( 99) = ( -0.4285714 0.4285714 -0.3333333), wk = 0.0136054 k( 100) = ( -0.4285714 0.4285714 0.5000000), wk = 0.0068027 Dense grid: 34731 G-vectors FFT dimensions: ( 40, 40, 45) Smooth grid: 15179 G-vectors FFT dimensions: ( 30, 30, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 132, 40) NL pseudopotentials 0.08 Mb ( 66, 84) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1086) G-vector shells 0.00 Mb ( 554) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 132, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.10 Mb ( 84, 2, 40) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 31.99991, renormalised to 32.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 31.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 12.4 secs total energy = -153.84301396 Ry Harris-Foulkes estimate = -154.19365869 Ry estimated scf accuracy < 0.88195759 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 2.1 total cpu time spent up to now is 18.2 secs total energy = -153.99524435 Ry Harris-Foulkes estimate = -154.00080731 Ry estimated scf accuracy < 0.03662143 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 4.1 total cpu time spent up to now is 29.1 secs total energy = -154.03411857 Ry Harris-Foulkes estimate = -154.05019363 Ry estimated scf accuracy < 0.06302381 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 1.0 total cpu time spent up to now is 34.2 secs total energy = -154.03269751 Ry Harris-Foulkes estimate = -154.03807330 Ry estimated scf accuracy < 0.01979126 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.18E-05, avg # of iterations = 3.0 total cpu time spent up to now is 41.2 secs total energy = -154.03630408 Ry Harris-Foulkes estimate = -154.03764875 Ry estimated scf accuracy < 0.00372522 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 1.9 total cpu time spent up to now is 46.7 secs total energy = -154.03679519 Ry Harris-Foulkes estimate = -154.03684754 Ry estimated scf accuracy < 0.00024440 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.64E-07, avg # of iterations = 3.8 total cpu time spent up to now is 56.2 secs total energy = -154.03695380 Ry Harris-Foulkes estimate = -154.03695438 Ry estimated scf accuracy < 0.00000281 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.78E-09, avg # of iterations = 2.7 total cpu time spent up to now is 62.8 secs total energy = -154.03695447 Ry Harris-Foulkes estimate = -154.03695455 Ry estimated scf accuracy < 0.00000181 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.66E-09, avg # of iterations = 1.6 total cpu time spent up to now is 68.2 secs total energy = -154.03695459 Ry Harris-Foulkes estimate = -154.03695463 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.67E-10, avg # of iterations = 3.4 total cpu time spent up to now is 77.6 secs total energy = -154.03695478 Ry Harris-Foulkes estimate = -154.03695476 Ry estimated scf accuracy < 0.00000018 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.65E-10, avg # of iterations = 1.0 total cpu time spent up to now is 82.7 secs total energy = -154.03695475 Ry Harris-Foulkes estimate = -154.03695478 Ry estimated scf accuracy < 0.00000017 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 87.8 secs total energy = -154.03695474 Ry Harris-Foulkes estimate = -154.03695476 Ry estimated scf accuracy < 0.00000009 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.66E-10, avg # of iterations = 2.0 total cpu time spent up to now is 97.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1929 PWs) bands (ev): -16.9630 -16.9630 -15.1107 -15.1107 -14.2892 -14.2892 -14.2239 -14.2239 -4.5369 -4.5369 -2.5122 -2.5122 -2.1331 -2.1331 -0.2437 -0.2437 -0.2375 -0.2375 0.7149 0.7149 2.4028 2.4028 2.4263 2.4263 2.6429 2.6429 3.0560 3.0560 3.1180 3.1180 3.2453 3.2453 6.9911 6.9911 7.7475 7.7475 7.8244 7.8244 8.4612 8.4612 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 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 0.1400 ( 1889 PWs) bands (ev): -16.8591 -16.8591 -15.2618 -15.2618 -14.2820 -14.2820 -14.2254 -14.2254 -4.4539 -4.4539 -2.3862 -2.3862 -2.1481 -2.1481 -0.2051 -0.2051 -0.2003 -0.2003 0.8254 0.8254 2.1325 2.1325 2.1825 2.1825 2.4899 2.4899 2.6348 2.6348 3.1944 3.1944 3.3253 3.3253 7.2942 7.2942 7.9468 7.9468 8.0201 8.0201 8.9049 8.9049 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 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 0.2800 ( 1911 PWs) bands (ev): -16.5638 -16.5638 -15.6491 -15.6491 -14.2645 -14.2645 -14.2318 -14.2318 -4.1597 -4.1597 -2.9826 -2.9826 -1.1954 -1.1954 -0.1172 -0.1172 -0.1137 -0.1137 1.1383 1.1383 1.4724 1.4724 1.7419 1.7419 1.7836 1.7836 2.0938 2.0938 3.3290 3.3290 3.3903 3.3903 8.1986 8.1986 8.3492 8.3492 8.3986 8.3986 9.7308 9.7308 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 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 0.0000-0.4200 ( 1886 PWs) bands (ev): -16.1289 -16.1289 -16.1289 -16.1289 -14.2454 -14.2454 -14.2453 -14.2453 -3.6393 -3.6393 -3.6392 -3.6392 -0.0640 -0.0640 -0.0640 -0.0640 0.0937 0.0937 0.0937 0.0937 1.5837 1.5837 1.5837 1.5837 1.5984 1.5984 1.5984 1.5984 3.3855 3.3855 3.3855 3.3855 8.5679 8.5679 8.5680 8.5680 9.3678 9.3678 9.3680 9.3680 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 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 0.1394-0.0000 ( 1895 PWs) bands (ev): -16.8581 -16.8581 -15.0978 -15.0978 -14.4088 -14.4088 -14.2499 -14.2499 -4.3694 -4.3694 -2.3516 -2.3516 -2.1308 -2.1308 -0.5282 -0.5282 -0.5225 -0.5225 0.7711 0.7711 1.8641 1.8641 2.1619 2.1619 2.4867 2.4867 2.9427 2.9427 3.2884 3.2884 3.5901 3.5901 7.3470 7.3470 7.9938 7.9938 8.0339 8.0339 8.9548 8.9548 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 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 0.1394 0.1400 ( 1894 PWs) bands (ev): -16.7571 -16.7571 -15.2338 -15.2338 -14.4017 -14.4017 -14.2591 -14.2591 -4.2999 -4.2999 -2.3858 -2.3858 -2.0418 -2.0418 -0.5063 -0.5063 -0.4367 -0.4367 0.8094 0.8094 1.4958 1.4958 2.3481 2.3481 2.3961 2.3961 2.8227 2.8227 3.2651 3.2651 3.3199 3.3199 7.5226 7.5226 8.2114 8.2114 8.2592 8.2592 9.3153 9.3153 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 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 0.1394 0.2800 ( 1892 PWs) bands (ev): -16.4707 -16.4707 -15.5942 -15.5942 -14.3725 -14.3725 -14.2864 -14.2864 -4.0449 -4.0449 -2.9660 -2.9660 -1.3087 -1.3087 -0.4954 -0.4954 -0.1366 -0.1366 0.8731 0.8731 1.0279 1.0279 1.7867 1.7867 2.2114 2.2114 2.7062 2.7062 3.0565 3.0565 3.3148 3.3148 8.0663 8.0663 8.5360 8.5360 8.8350 8.8350 10.0386 10.0386 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 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 0.1394-0.4200 ( 1892 PWs) bands (ev): -16.0514 -16.0514 -16.0513 -16.0513 -14.3281 -14.3281 -14.3281 -14.3281 -3.5784 -3.5784 -3.5773 -3.5773 -0.6863 -0.6863 -0.6802 -0.6802 0.4839 0.4839 0.4968 0.4968 1.0151 1.0151 1.0205 1.0205 2.3571 2.3571 2.3661 2.3661 3.2254 3.2254 3.2259 3.2259 8.5694 8.5694 8.5734 8.5734 9.5655 9.5655 9.5676 9.5676 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 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 0.2788-0.0000 ( 1879 PWs) bands (ev): -16.5569 -16.5569 -15.1769 -15.1769 -14.6134 -14.6134 -14.3285 -14.3285 -3.8874 -3.8874 -2.0953 -2.0953 -1.8782 -1.8782 -1.2617 -1.2617 -1.0791 -1.0791 0.8269 0.8269 1.0166 1.0166 1.3313 1.3313 2.5814 2.5814 2.9686 2.9686 3.4041 3.4041 3.7330 3.7330 8.1804 8.1804 8.5855 8.5855 8.6053 8.6053 10.1043 10.1043 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 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 0.2788 0.1400 ( 1885 PWs) bands (ev): -16.4651 -16.4651 -15.2347 -15.2347 -14.6449 -14.6449 -14.3587 -14.3587 -3.8509 -3.8509 -2.3559 -2.3559 -1.8543 -1.8543 -1.2850 -1.2850 -0.7350 -0.7350 0.7700 0.7700 0.8877 0.8877 1.6480 1.6480 2.5660 2.5660 2.7231 2.7231 3.3790 3.3790 3.6188 3.6188 8.1156 8.1156 8.7055 8.7055 8.9348 8.9348 10.3352 10.3352 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 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 0.2788 0.2800 ( 1885 PWs) bands (ev): -16.2074 -16.2074 -15.4680 -15.4680 -14.6407 -14.6407 -14.4416 -14.4416 -3.6998 -3.6998 -2.8917 -2.8917 -1.7035 -1.7035 -1.3317 -1.3317 0.0539 0.0539 0.6251 0.6251 0.6511 0.6511 1.9874 1.9874 2.2935 2.2935 2.5904 2.5904 3.2902 3.2902 3.3717 3.3717 8.2703 8.2703 8.8563 8.8563 9.4785 9.4785 10.3275 10.3275 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 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 0.2788-0.4200 ( 1898 PWs) bands (ev): -15.8402 -15.8402 -15.8401 -15.8401 -14.5521 -14.5521 -14.5521 -14.5521 -3.3800 -3.3800 -3.3779 -3.3779 -1.4812 -1.4812 -1.4769 -1.4769 0.4800 0.4800 0.4933 0.4933 1.1095 1.1095 1.1153 1.1153 2.5993 2.5993 2.6011 2.6011 3.2067 3.2067 3.2188 3.2188 8.6513 8.6513 8.6593 8.6593 9.9201 9.9201 9.9258 9.9258 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 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 0.4182-0.0000 ( 1892 PWs) bands (ev): -16.1027 -16.1027 -15.5812 -15.5812 -14.5867 -14.5867 -14.4524 -14.4524 -3.1452 -3.1452 -2.2412 -2.2412 -1.9114 -1.9114 -1.5880 -1.5880 -1.1189 -1.1189 -0.1252 -0.1252 0.8991 0.8991 1.0399 1.0399 2.6634 2.6634 2.8045 2.8045 3.5550 3.5550 3.6870 3.6870 9.1126 9.1126 9.1317 9.1317 9.1705 9.1705 10.1435 10.1435 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 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 0.4182 0.1400 ( 1892 PWs) bands (ev): -16.0286 -16.0286 -15.5428 -15.5428 -14.6623 -14.6623 -14.5102 -14.5102 -3.1449 -3.1449 -2.2800 -2.2800 -2.1909 -2.1909 -1.9770 -1.9770 -0.4362 -0.4362 0.2824 0.2824 0.7988 0.7988 1.0029 1.0029 2.6128 2.6128 2.6453 2.6453 3.5491 3.5491 3.6769 3.6769 8.8542 8.8542 9.1223 9.1223 9.5434 9.5434 10.1182 10.1182 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 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 0.4182 0.2800 ( 1895 PWs) bands (ev): -15.8290 -15.8290 -15.4851 -15.4851 -14.8123 -14.8123 -14.6594 -14.6594 -3.1445 -3.1445 -2.7524 -2.7524 -2.1754 -2.1754 -2.1669 -2.1669 0.3604 0.3604 0.4508 0.4508 0.7779 0.7779 1.4534 1.4534 2.2223 2.2223 2.4536 2.4536 3.5188 3.5188 3.5997 3.5997 8.7035 8.7035 8.9980 8.9980 9.9542 9.9542 10.1669 10.1669 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 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 0.4182-0.4200 ( 1894 PWs) bands (ev): -15.5878 -15.5878 -15.5876 -15.5876 -14.8157 -14.8157 -14.8156 -14.8156 -3.0522 -3.0522 -3.0493 -3.0493 -2.1713 -2.1713 -2.1681 -2.1681 0.3668 0.3668 0.3794 0.3794 1.5498 1.5498 1.5585 1.5585 2.0985 2.0985 2.1001 2.1001 3.5053 3.5053 3.5192 3.5192 8.7682 8.7682 8.7790 8.7790 10.1854 10.1854 10.1936 10.1936 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 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 = 0.1429-0.0000-0.0000 ( 1903 PWs) bands (ev): -16.8530 -16.8530 -15.0920 -15.0920 -14.3491 -14.3491 -14.3086 -14.3086 -4.3786 -4.3786 -2.3448 -2.3448 -2.1399 -2.1399 -0.5571 -0.5571 -0.5276 -0.5276 0.7451 0.7451 1.8179 1.8179 2.2789 2.2789 2.4706 2.4706 2.9547 2.9547 3.1099 3.1099 3.6376 3.6376 7.3447 7.3447 8.0088 8.0088 8.1215 8.1215 8.9721 8.9721 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 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 = 0.1429-0.0000 0.1400 ( 1905 PWs) bands (ev): -16.7522 -16.7522 -15.2294 -15.2294 -14.3480 -14.3480 -14.3093 -14.3093 -4.3085 -4.3085 -2.3934 -2.3934 -2.0411 -2.0411 -0.5133 -0.5133 -0.4581 -0.4581 0.7673 0.7673 1.4726 1.4726 2.3313 2.3313 2.4388 2.4388 2.8439 2.8439 3.1879 3.1879 3.3380 3.3380 7.5393 7.5393 8.1891 8.1891 8.3588 8.3588 9.3288 9.3288 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 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 = 0.1429-0.0000 0.2800 ( 1897 PWs) bands (ev): -16.4663 -16.4663 -15.5908 -15.5908 -14.3387 -14.3387 -14.3135 -14.3135 -4.0529 -4.0529 -2.9728 -2.9728 -1.3259 -1.3259 -0.5095 -0.5095 -0.1328 -0.1328 0.7966 0.7966 0.9798 0.9798 1.7899 1.7899 2.2292 2.2292 2.7342 2.7342 3.1359 3.1359 3.2545 3.2545 8.1162 8.1162 8.5375 8.5375 8.8712 8.8712 10.0483 10.0483 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 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 = 0.1429-0.0000-0.4200 ( 1880 PWs) bands (ev): -16.0476 -16.0476 -16.0475 -16.0475 -14.3241 -14.3241 -14.3241 -14.3241 -3.5858 -3.5858 -3.5846 -3.5846 -0.7111 -0.7111 -0.7049 -0.7049 0.4762 0.4762 0.4896 0.4896 0.9597 0.9597 0.9644 0.9644 2.3993 2.3993 2.4074 2.4074 3.2338 3.2338 3.2348 3.2348 8.6212 8.6212 8.6251 8.6251 9.5525 9.5525 9.5544 9.5544 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 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 = 0.1429 0.1394-0.0000 ( 1889 PWs) bands (ev): -16.7513 -16.7513 -15.0812 -15.0812 -14.4201 -14.4201 -14.3650 -14.3650 -4.2859 -4.2859 -2.1877 -2.1877 -2.0734 -2.0734 -1.1702 -1.1702 -0.4235 -0.4235 0.6504 0.6504 1.6805 1.6805 1.9278 1.9278 2.3007 2.3007 3.0102 3.0102 3.3658 3.3658 3.7281 3.7281 7.6604 7.6604 8.1441 8.1441 8.4082 8.4082 9.2942 9.2942 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 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 = 0.1429 0.1394 0.1400 ( 1895 PWs) bands (ev): -16.6535 -16.6535 -15.2048 -15.2048 -14.4217 -14.4217 -14.3683 -14.3683 -4.2471 -4.2471 -2.2987 -2.2987 -2.0092 -2.0092 -1.0091 -1.0091 -0.3775 -0.3775 0.5611 0.5611 1.4022 1.4022 2.1696 2.1696 2.2088 2.2088 3.1612 3.1612 3.3074 3.3074 3.3831 3.3831 7.6865 7.6865 8.4850 8.4850 8.5466 8.5466 9.5722 9.5722 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 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 = 0.1429 0.1394 0.2800 ( 1894 PWs) bands (ev): -16.3769 -16.3769 -15.5401 -15.5401 -14.4200 -14.4200 -14.3714 -14.3714 -4.1057 -4.1057 -2.7763 -2.7763 -1.7107 -1.7107 -0.4707 -0.4707 -0.2387 -0.2387 0.3080 0.3080 1.0415 1.0415 2.1164 2.1164 2.2359 2.2359 2.8306 2.8306 3.0986 3.0986 3.4043 3.4043 8.0749 8.0749 8.7960 8.7960 9.0183 9.0183 10.0689 10.0689 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 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 = 0.1429 0.1394-0.4200 ( 1890 PWs) bands (ev): -15.9843 -15.9843 -15.9641 -15.9641 -14.4168 -14.4168 -14.3725 -14.3725 -3.9736 -3.9736 -3.0606 -3.0606 -1.5775 -1.5775 -0.0603 -0.0603 -0.0044 -0.0044 0.0573 0.0573 0.8724 0.8724 1.7898 1.7898 2.1560 2.1560 2.8303 2.8303 2.9870 2.9870 3.4639 3.4639 8.4921 8.4921 8.9365 8.9365 9.1973 9.1973 9.9175 9.9175 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 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 = 0.1429 0.2788-0.0000 ( 1892 PWs) bands (ev): -16.4598 -16.4598 -15.1530 -15.1530 -14.6177 -14.6177 -14.4194 -14.4194 -4.0028 -4.0028 -2.1040 -2.1040 -1.7805 -1.7805 -1.7255 -1.7255 -0.6964 -0.6964 0.4641 0.4641 1.0109 1.0109 1.0394 1.0394 2.7414 2.7414 3.0972 3.0972 3.5849 3.5849 3.7097 3.7097 8.3955 8.3955 8.6613 8.6613 8.9539 8.9539 10.1492 10.1492 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 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 = 0.1429 0.2788 0.1400 ( 1897 PWs) bands (ev): -16.3717 -16.3717 -15.2082 -15.2082 -14.6471 -14.6471 -14.4427 -14.4427 -4.0350 -4.0350 -2.3349 -2.3349 -2.0412 -2.0412 -1.1960 -1.1960 -0.6155 -0.6155 0.2938 0.2938 0.8664 0.8664 1.4019 1.4019 2.6886 2.6886 3.2160 3.2160 3.4020 3.4020 3.6676 3.6676 8.1919 8.1919 8.9858 8.9858 9.0865 9.0865 10.1792 10.1792 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 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 = 0.1429 0.2788 0.2800 ( 1888 PWs) bands (ev): -16.1250 -16.1250 -15.4253 -15.4253 -14.6567 -14.6567 -14.5012 -14.5012 -4.0882 -4.0882 -2.5723 -2.5723 -2.2680 -2.2680 -0.7801 -0.7801 -0.3184 -0.3184 0.1268 0.1268 0.7673 0.7673 1.8990 1.8990 2.5130 2.5130 3.0728 3.0728 3.3407 3.3407 3.5528 3.5528 8.2715 8.2715 9.0837 9.0837 9.4442 9.4442 9.9918 9.9918 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 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 = 0.1429 0.2788-0.4200 ( 1880 PWs) bands (ev): -15.7939 -15.7939 -15.7566 -15.7566 -14.6220 -14.6220 -14.5547 -14.5547 -4.1083 -4.1083 -2.7162 -2.7162 -2.2792 -2.2792 -0.6547 -0.6547 -0.3969 -0.3969 0.1796 0.1796 1.1621 1.1621 1.7802 1.7802 2.3454 2.3454 3.0627 3.0627 3.3379 3.3379 3.4909 3.4909 8.5790 8.5790 8.8662 8.8662 9.5249 9.5249 9.9748 9.9748 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 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 = 0.1429 0.4182-0.0000 ( 1886 PWs) bands (ev): -16.0229 -16.0229 -15.5270 -15.5270 -14.6141 -14.6141 -14.5112 -14.5112 -3.5248 -3.5248 -2.8637 -2.8637 -1.5115 -1.5115 -1.0967 -1.0967 -0.9892 -0.9892 -0.0398 -0.0398 0.3692 0.3692 0.5880 0.5880 3.1598 3.1598 3.3137 3.3137 3.4703 3.4703 3.5465 3.5465 9.2246 9.2246 9.2612 9.2612 9.3502 9.3502 10.1117 10.1117 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 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 = 0.1429 0.4182 0.1400 ( 1884 PWs) bands (ev): -15.9531 -15.9531 -15.4932 -15.4932 -14.6801 -14.6801 -14.5602 -14.5602 -3.6289 -3.6289 -3.0267 -3.0267 -1.6930 -1.6930 -1.2983 -1.2983 -0.3988 -0.3988 0.1082 0.1082 0.4827 0.4827 0.5570 0.5570 3.0918 3.0918 3.2438 3.2438 3.4622 3.4622 3.6526 3.6526 8.8980 8.8980 9.2977 9.2977 9.5904 9.5904 9.9733 9.9733 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 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 = 0.1429 0.4182 0.2800 ( 1890 PWs) bands (ev): -15.7662 -15.7662 -15.4446 -15.4446 -14.8138 -14.8138 -14.6853 -14.6853 -3.8241 -3.8241 -3.2810 -3.2810 -1.8346 -1.8346 -1.3150 -1.3150 -0.2458 -0.2458 0.0348 0.0348 0.8320 0.8320 1.3320 1.3320 2.7889 2.7889 3.0607 3.0607 3.5457 3.5457 3.7101 3.7101 8.6903 8.6903 9.0550 9.0550 9.8353 9.8353 9.9438 9.9438 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 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 = 0.1429 0.4182-0.4200 ( 1892 PWs) bands (ev): -15.5572 -15.5572 -15.5264 -15.5264 -14.8410 -14.8410 -14.7969 -14.7969 -3.9133 -3.9133 -3.3882 -3.3882 -1.8535 -1.8535 -1.2929 -1.2929 -0.3824 -0.3824 -0.0630 -0.0630 1.4520 1.4520 1.7187 1.7187 2.4430 2.4430 2.9221 2.9221 3.5725 3.5725 3.7096 3.7096 8.7266 8.7266 8.7904 8.7904 9.9169 9.9169 10.0198 10.0198 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 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 = 0.2857-0.0000-0.0000 ( 1900 PWs) bands (ev): -16.5380 -16.5380 -15.1409 -15.1409 -14.5881 -14.5881 -14.3707 -14.3707 -3.9165 -3.9165 -2.1356 -2.1356 -1.8522 -1.8522 -1.2766 -1.2766 -1.1459 -1.1459 0.7547 0.7547 1.1278 1.1278 1.2328 1.2328 2.5447 2.5447 2.9297 2.9297 3.2555 3.2555 3.7287 3.7287 8.1658 8.1658 8.6926 8.6926 8.8363 8.8363 10.1523 10.1523 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 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 = 0.2857-0.0000 0.1400 ( 1893 PWs) bands (ev): -16.4469 -16.4469 -15.2084 -15.2084 -14.6140 -14.6140 -14.3932 -14.3932 -3.8780 -3.8780 -2.3872 -2.3872 -1.8758 -1.8758 -1.3110 -1.3110 -0.7557 -0.7557 0.6781 0.6781 0.8475 0.8475 1.6805 1.6805 2.5346 2.5346 2.6764 2.6764 3.2749 3.2749 3.6438 3.6438 8.1747 8.1747 8.8149 8.8149 9.0814 9.0814 10.3760 10.3760 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 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 = 0.2857-0.0000 0.2800 ( 1889 PWs) bands (ev): -16.1910 -16.1910 -15.4533 -15.4533 -14.6106 -14.6106 -14.4559 -14.4559 -3.7252 -3.7252 -2.9169 -2.9169 -1.7627 -1.7627 -1.3764 -1.3764 0.0723 0.0723 0.5258 0.5258 0.5374 0.5374 1.9758 1.9758 2.2973 2.2973 2.5565 2.5565 3.2869 3.2869 3.4366 3.4366 8.3805 8.3805 8.9859 8.9859 9.5446 9.5446 10.3030 10.3030 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 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 = 0.2857-0.0000-0.4200 ( 1892 PWs) bands (ev): -15.8262 -15.8262 -15.8261 -15.8261 -14.5412 -14.5412 -14.5412 -14.5412 -3.4052 -3.4052 -3.4030 -3.4030 -1.5422 -1.5422 -1.5379 -1.5379 0.3835 0.3835 0.3957 0.3957 1.0958 1.0958 1.1030 1.1030 2.5626 2.5626 2.5638 2.5638 3.2879 3.2879 3.2993 3.2993 8.7879 8.7879 8.7967 8.7967 9.9192 9.9192 9.9256 9.9256 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 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 = 0.2857 0.1394-0.0000 ( 1903 PWs) bands (ev): -16.4460 -16.4460 -15.1244 -15.1244 -14.5947 -14.5947 -14.4587 -14.4587 -4.0226 -4.0226 -2.1457 -2.1457 -1.7806 -1.7806 -1.7064 -1.7064 -0.7440 -0.7440 0.4226 0.4226 0.9917 0.9917 1.0935 1.0935 2.7024 2.7024 3.0021 3.0021 3.5435 3.5435 3.6931 3.6931 8.3850 8.3850 8.7748 8.7748 9.0789 9.0789 10.1824 10.1824 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 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 = 0.2857 0.1394 0.1400 ( 1902 PWs) bands (ev): -16.3583 -16.3583 -15.1876 -15.1876 -14.6197 -14.6197 -14.4758 -14.4758 -4.0539 -4.0539 -2.3609 -2.3609 -2.0549 -2.0549 -1.1967 -1.1967 -0.6514 -0.6514 0.2513 0.2513 0.8245 0.8245 1.4543 1.4543 2.6558 2.6558 3.1444 3.1444 3.3499 3.3499 3.6805 3.6805 8.2394 8.2394 9.0414 9.0414 9.2092 9.2092 10.1960 10.1960 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 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 = 0.2857 0.1394 0.2800 ( 1897 PWs) bands (ev): -16.1132 -16.1132 -15.4143 -15.4143 -14.6331 -14.6331 -14.5152 -14.5152 -4.1073 -4.1073 -2.5778 -2.5778 -2.3077 -2.3077 -0.8398 -0.8398 -0.3552 -0.3552 0.1193 0.1193 0.7313 0.7313 1.9151 1.9151 2.4402 2.4402 3.1041 3.1041 3.3153 3.3153 3.5726 3.5726 8.3402 8.3402 9.1722 9.1722 9.5053 9.5053 9.9864 9.9864 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 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 = 0.2857 0.1394-0.4200 ( 1896 PWs) bands (ev): -15.7841 -15.7841 -15.7464 -15.7464 -14.6152 -14.6152 -14.5472 -14.5472 -4.1284 -4.1284 -2.7184 -2.7184 -2.3244 -2.3244 -0.7249 -0.7249 -0.4681 -0.4681 0.1804 0.1804 1.1704 1.1704 1.7675 1.7675 2.2374 2.2374 3.1618 3.1618 3.3145 3.3145 3.5182 3.5182 8.6713 8.6713 8.9305 8.9305 9.5581 9.5581 9.9887 9.9887 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 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 = 0.2857 0.2788-0.0000 ( 1892 PWs) bands (ev): -16.1850 -16.1850 -15.1391 -15.1391 -14.6645 -14.6645 -14.6045 -14.6045 -4.1275 -4.1275 -2.9275 -2.9275 -1.3582 -1.3582 -1.2829 -1.2829 -0.9112 -0.9112 0.2801 0.2801 0.3643 0.3643 0.8177 0.8177 2.7051 2.7051 3.4269 3.4269 3.4832 3.4832 4.1151 4.1151 8.8929 8.8929 9.1503 9.1503 9.5121 9.5121 10.5006 10.5006 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 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 = 0.2857 0.2788 0.1400 ( 1901 PWs) bands (ev): -16.1083 -16.1083 -15.1774 -15.1774 -14.6654 -14.6654 -14.6438 -14.6438 -4.2455 -4.2455 -3.1345 -3.1345 -1.4716 -1.4716 -0.9711 -0.9711 -0.8738 -0.8738 0.2015 0.2015 0.2431 0.2431 1.1459 1.1459 2.9148 2.9148 3.4264 3.4264 3.4639 3.4639 4.0937 4.0937 8.5475 8.5475 9.4366 9.4366 9.5533 9.5533 9.9105 9.9105 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 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 = 0.2857 0.2788 0.2800 ( 1891 PWs) bands (ev): -15.8969 -15.8969 -15.3298 -15.3298 -14.7244 -14.7244 -14.6474 -14.6474 -4.4614 -4.4614 -3.4031 -3.4031 -1.5679 -1.5679 -1.1052 -1.1052 -0.6533 -0.6533 0.0774 0.0774 0.6447 0.6447 1.6654 1.6654 3.1393 3.1393 3.2705 3.2705 3.5247 3.5247 4.0436 4.0436 8.3738 8.3738 9.1957 9.1957 9.6464 9.6464 9.7128 9.7128 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 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 = 0.2857 0.2788-0.4200 ( 1884 PWs) bands (ev): -15.6377 -15.6377 -15.5704 -15.5704 -14.7491 -14.7491 -14.6431 -14.6431 -4.5599 -4.5599 -3.5068 -3.5068 -1.5657 -1.5657 -1.1780 -1.1780 -0.7696 -0.7696 0.0220 0.0220 1.3658 1.3658 1.6799 1.6799 2.8615 2.8615 3.4403 3.4403 3.5465 3.5465 4.0131 4.0131 8.5949 8.5949 8.6615 8.6615 9.7037 9.7037 9.7940 9.7940 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 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 = 0.2857 0.4182-0.0000 ( 1896 PWs) bands (ev): -15.8024 -15.8024 -15.3911 -15.3911 -14.7161 -14.7161 -14.6594 -14.6594 -4.0059 -4.0059 -3.5958 -3.5958 -1.1393 -1.1393 -1.0500 -1.0500 -0.6283 -0.6283 0.0086 0.0086 0.1505 0.1505 0.2276 0.2276 2.8054 2.8054 3.1396 3.1396 4.0058 4.0058 4.2628 4.2628 9.4734 9.4734 9.6130 9.6130 9.7736 9.7736 10.0246 10.0246 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 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 = 0.2857 0.4182 0.1400 ( 1888 PWs) bands (ev): -15.7461 -15.7461 -15.3710 -15.3710 -14.7461 -14.7461 -14.6953 -14.6953 -4.1749 -4.1749 -3.7880 -3.7880 -1.2402 -1.2402 -1.1402 -1.1402 -0.4279 -0.4279 0.0252 0.0252 0.1511 0.1511 0.6120 0.6120 3.0093 3.0093 3.2361 3.2361 4.0115 4.0115 4.2567 4.2567 9.0313 9.0313 9.4961 9.4961 9.7764 9.7764 9.8643 9.8643 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 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 = 0.2857 0.4182 0.2800 ( 1887 PWs) bands (ev): -15.5989 -15.5989 -15.3483 -15.3483 -14.8281 -14.8281 -14.7626 -14.7626 -4.4670 -4.4670 -4.0921 -4.0921 -1.3953 -1.3953 -1.2426 -1.2426 -0.6125 -0.6125 -0.0958 -0.0958 0.9393 0.9393 1.3455 1.3455 3.2494 3.2494 3.3294 3.3294 4.0269 4.0269 4.2485 4.2485 8.5437 8.5437 8.8262 8.8262 9.8563 9.8563 9.8998 9.8998 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 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 = 0.2857 0.4182-0.4200 ( 1888 PWs) bands (ev): -15.4527 -15.4527 -15.4018 -15.4018 -14.8708 -14.8708 -14.8025 -14.8025 -4.5954 -4.5954 -4.2193 -4.2193 -1.4728 -1.4728 -1.2787 -1.2787 -0.7283 -0.7283 -0.1473 -0.1473 1.5429 1.5429 1.6464 1.6464 3.1273 3.1273 3.4229 3.4229 4.0400 4.0400 4.2461 4.2461 8.4301 8.4301 8.4538 8.4538 9.8863 9.8863 9.9294 9.9294 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 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 = 0.4286-0.0000-0.0000 ( 1898 PWs) bands (ev): -16.0652 -16.0652 -15.5294 -15.5294 -14.5941 -14.5941 -14.4761 -14.4761 -3.1914 -3.1914 -2.3107 -2.3107 -1.9447 -1.9447 -1.6635 -1.6635 -1.0644 -1.0644 -0.0391 -0.0391 0.7987 0.7987 0.9290 0.9290 2.5879 2.5879 2.7234 2.7234 3.4504 3.4504 3.6325 3.6325 9.1421 9.1421 9.3511 9.3511 9.4187 9.4187 10.1170 10.1170 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 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 = 0.4286-0.0000 0.1400 ( 1894 PWs) bands (ev): -15.9929 -15.9929 -15.4952 -15.4952 -14.6652 -14.6652 -14.5279 -14.5279 -3.1852 -3.1852 -2.2895 -2.2895 -2.2843 -2.2843 -2.0459 -2.0459 -0.3987 -0.3987 0.3290 0.3290 0.6840 0.6840 0.9118 0.9118 2.5276 2.5276 2.5559 2.5559 3.4954 3.4954 3.6615 3.6615 8.9807 8.9807 9.3523 9.3523 9.6719 9.6719 10.0994 10.0994 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 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 = 0.4286-0.0000 0.2800 ( 1888 PWs) bands (ev): -15.7979 -15.7979 -15.4496 -15.4496 -14.8041 -14.8041 -14.6623 -14.6623 -3.1772 -3.1772 -2.7809 -2.7809 -2.2657 -2.2657 -2.2539 -2.2539 0.3179 0.3179 0.3613 0.3613 0.7185 0.7185 1.4544 1.4544 2.1550 2.1550 2.3710 2.3710 3.5475 3.5475 3.6347 3.6347 8.8621 8.8621 9.1963 9.1963 10.0391 10.0391 10.1832 10.1832 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 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 = 0.4286-0.0000-0.4200 ( 1906 PWs) bands (ev): -15.5606 -15.5606 -15.5604 -15.5604 -14.8048 -14.8048 -14.8047 -14.8047 -3.0846 -3.0846 -3.0817 -3.0817 -2.2651 -2.2651 -2.2619 -2.2619 0.2571 0.2571 0.2688 0.2688 1.5105 1.5105 1.5215 1.5215 2.0759 2.0759 2.0761 2.0761 3.5602 3.5602 3.5732 3.5732 8.9433 8.9433 8.9552 8.9552 10.2371 10.2371 10.2463 10.2463 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 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 = 0.4286 0.1394-0.0000 ( 1907 PWs) bands (ev): -15.9908 -15.9908 -15.4814 -15.4814 -14.6224 -14.6224 -14.5340 -14.5340 -3.5613 -3.5613 -2.9061 -2.9061 -1.5528 -1.5528 -1.1597 -1.1597 -0.9424 -0.9424 0.0349 0.0349 0.2972 0.2972 0.5217 0.5217 3.0774 3.0774 3.2281 3.2281 3.3891 3.3891 3.4950 3.4950 9.2401 9.2401 9.4377 9.4377 9.5668 9.5668 10.0911 10.0911 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 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 = 0.4286 0.1394 0.1400 ( 1900 PWs) bands (ev): -15.9226 -15.9226 -15.4517 -15.4517 -14.6840 -14.6840 -14.5780 -14.5780 -3.6632 -3.6632 -3.0638 -3.0638 -1.7388 -1.7388 -1.3534 -1.3534 -0.3812 -0.3812 0.0717 0.0717 0.4154 0.4154 0.5863 0.5863 2.9961 2.9961 3.1605 3.1605 3.4110 3.4110 3.6344 3.6344 8.9868 8.9868 9.4714 9.4714 9.7177 9.7177 9.9786 9.9786 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 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 = 0.4286 0.1394 0.2800 ( 1896 PWs) bands (ev): -15.7399 -15.7399 -15.4143 -15.4143 -14.8079 -14.8079 -14.6897 -14.6897 -3.8588 -3.8588 -3.3147 -3.3147 -1.8926 -1.8926 -1.3901 -1.3901 -0.3245 -0.3245 -0.0112 -0.0112 0.8375 0.8375 1.3574 1.3574 2.7019 2.7019 2.9834 2.9834 3.5665 3.5665 3.7204 3.7204 8.7912 8.7912 9.1736 9.1736 9.9472 9.9472 10.0052 10.0052 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 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 = 0.4286 0.1394-0.4200 ( 1894 PWs) bands (ev): -15.5350 -15.5350 -15.5030 -15.5030 -14.8336 -14.8336 -14.7882 -14.7882 -3.9497 -3.9497 -3.4219 -3.4219 -1.9170 -1.9170 -1.3759 -1.3759 -0.4691 -0.4691 -0.1159 -0.1159 1.4593 1.4593 1.7276 1.7276 2.3607 2.3607 2.8813 2.8813 3.6145 3.6145 3.7279 3.7279 8.8456 8.8456 8.8784 8.8784 10.0198 10.0198 10.0981 10.0981 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 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 = 0.4286 0.2788-0.0000 ( 1910 PWs) bands (ev): -15.7848 -15.7848 -15.3634 -15.3634 -14.7286 -14.7286 -14.6715 -14.6715 -4.0212 -4.0212 -3.6122 -3.6122 -1.1512 -1.1512 -1.0904 -1.0904 -0.6027 -0.6027 -0.0195 -0.0195 0.1903 0.1903 0.2068 0.2068 2.7605 2.7605 3.1110 3.1110 3.9595 3.9595 4.2172 4.2172 9.4648 9.4648 9.7136 9.7136 9.8717 9.8717 10.0161 10.0161 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 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 = 0.4286 0.2788 0.1400 ( 1897 PWs) bands (ev): -15.7295 -15.7295 -15.3466 -15.3466 -14.7523 -14.7523 -14.7076 -14.7076 -4.1897 -4.1897 -3.8032 -3.8032 -1.2541 -1.2541 -1.1799 -1.1799 -0.4407 -0.4407 0.0083 0.0083 0.1510 0.1510 0.6423 0.6423 2.9793 2.9793 3.2128 3.2128 3.9655 3.9655 4.2133 4.2133 9.0514 9.0514 9.5138 9.5138 9.8537 9.8537 9.9427 9.9427 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 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 = 0.4286 0.2788 0.2800 ( 1897 PWs) bands (ev): -15.5853 -15.5853 -15.3321 -15.3321 -14.8265 -14.8265 -14.7680 -14.7680 -4.4824 -4.4824 -4.1073 -4.1073 -1.4214 -1.4214 -1.2806 -1.2806 -0.6431 -0.6431 -0.1195 -0.1195 0.9544 0.9544 1.3629 1.3629 3.2344 3.2344 3.3215 3.3215 3.9947 3.9947 4.2142 4.2142 8.5624 8.5624 8.8373 8.8373 9.9349 9.9349 9.9871 9.9871 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 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 = 0.4286 0.2788-0.4200 ( 1882 PWs) bands (ev): -15.4418 -15.4418 -15.3897 -15.3897 -14.8690 -14.8690 -14.7993 -14.7993 -4.6116 -4.6116 -4.2350 -4.2350 -1.5047 -1.5047 -1.3170 -1.3170 -0.7582 -0.7582 -0.1702 -0.1702 1.5491 1.5491 1.6558 1.6558 3.1115 3.1115 3.4290 3.4290 4.0259 4.0259 4.2167 4.2167 8.4365 8.4365 8.4728 8.4728 9.9653 9.9653 10.0164 10.0164 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 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 = 0.4286 0.4182-0.0000 ( 1887 PWs) bands (ev): -15.5049 -15.5049 -15.3023 -15.3023 -14.8715 -14.8715 -14.8062 -14.8062 -4.2109 -4.2109 -4.0698 -4.0698 -1.3595 -1.3595 -1.3014 -1.3014 -0.1442 -0.1442 0.1809 0.1809 0.1969 0.1969 0.3306 0.3306 2.4746 2.4746 2.6658 2.6658 4.5497 4.5497 4.6474 4.6474 9.7017 9.7017 9.8884 9.8884 10.0195 10.0195 10.0939 10.0939 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 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 = 0.4286 0.4182 0.1400 ( 1897 PWs) bands (ev): -15.4727 -15.4727 -15.2953 -15.2953 -14.8654 -14.8654 -14.8230 -14.8230 -4.4095 -4.4095 -4.2738 -4.2738 -1.4887 -1.4887 -1.4290 -1.4290 0.0006 0.0006 0.2426 0.2426 0.3318 0.3318 0.5930 0.5930 2.7785 2.7785 2.9128 2.9128 4.5525 4.5525 4.6463 4.6463 9.1585 9.1585 9.3117 9.3117 10.0591 10.0591 10.1031 10.1031 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 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 = 0.4286 0.4182 0.2800 ( 1900 PWs) bands (ev): -15.3951 -15.3951 -15.2878 -15.2878 -14.8629 -14.8629 -14.8532 -14.8532 -4.7491 -4.7491 -4.6142 -4.6142 -1.7337 -1.7337 -1.6635 -1.6635 -0.0964 -0.0964 0.1398 0.1398 1.1380 1.1380 1.3075 1.3075 3.2985 3.2985 3.3081 3.3081 4.5574 4.5574 4.6436 4.6436 8.3597 8.3597 8.4439 8.4439 10.0844 10.0844 10.1262 10.1262 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 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 = 0.4286 0.4182-0.4200 ( 1882 PWs) bands (ev): -15.3340 -15.3340 -15.3021 -15.3021 -14.8870 -14.8870 -14.8470 -14.8470 -4.8983 -4.8983 -4.7615 -4.7615 -1.8489 -1.8489 -1.7745 -1.7745 -0.1329 -0.1329 0.1076 0.1076 1.6170 1.6170 1.6408 1.6408 3.4277 3.4277 3.5505 3.5505 4.5592 4.5592 4.6417 4.6417 8.0092 8.0092 8.0342 8.0342 10.0963 10.0963 10.1406 10.1406 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 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 =-0.1429 0.1394 0.0000 ( 1889 PWs) bands (ev): -16.7513 -16.7513 -15.0812 -15.0812 -14.4201 -14.4201 -14.3649 -14.3649 -4.2859 -4.2859 -2.1877 -2.1877 -2.0734 -2.0734 -1.1702 -1.1702 -0.4235 -0.4235 0.6504 0.6504 1.6805 1.6805 1.9278 1.9278 2.3007 2.3007 3.0102 3.0102 3.3658 3.3658 3.7281 3.7281 7.6604 7.6604 8.1442 8.1442 8.4081 8.4081 9.2942 9.2942 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 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 =-0.1429 0.1394-0.1400 ( 1895 PWs) bands (ev): -16.6535 -16.6535 -15.2048 -15.2048 -14.4217 -14.4217 -14.3683 -14.3683 -4.2471 -4.2471 -2.2986 -2.2986 -2.0092 -2.0092 -1.0091 -1.0091 -0.3775 -0.3775 0.5611 0.5611 1.4023 1.4023 2.1696 2.1696 2.2088 2.2088 3.1612 3.1612 3.3074 3.3074 3.3831 3.3831 7.6865 7.6865 8.4850 8.4850 8.5466 8.5466 9.5721 9.5721 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 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 =-0.1429 0.1394-0.2800 ( 1894 PWs) bands (ev): -16.3769 -16.3769 -15.5401 -15.5401 -14.4200 -14.4200 -14.3714 -14.3714 -4.1057 -4.1057 -2.7763 -2.7763 -1.7107 -1.7107 -0.4707 -0.4707 -0.2387 -0.2387 0.3080 0.3080 1.0415 1.0415 2.1164 2.1164 2.2359 2.2359 2.8306 2.8306 3.0985 3.0985 3.4043 3.4043 8.0750 8.0750 8.7959 8.7959 9.0183 9.0183 10.0689 10.0689 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 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 =-0.1429 0.1394 0.4200 ( 1890 PWs) bands (ev): -15.9843 -15.9843 -15.9641 -15.9641 -14.4169 -14.4169 -14.3725 -14.3725 -3.9737 -3.9737 -3.0605 -3.0605 -1.5775 -1.5775 -0.0603 -0.0603 -0.0044 -0.0044 0.0573 0.0573 0.8724 0.8724 1.7898 1.7898 2.1560 2.1560 2.8303 2.8303 2.9869 2.9869 3.4639 3.4639 8.4923 8.4923 8.9364 8.9364 9.1971 9.1971 9.9177 9.9178 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 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 =-0.1429 0.2788-0.0000 ( 1892 PWs) bands (ev): -16.4598 -16.4598 -15.1530 -15.1530 -14.6177 -14.6177 -14.4194 -14.4194 -4.0028 -4.0028 -2.1040 -2.1040 -1.7805 -1.7805 -1.7255 -1.7255 -0.6964 -0.6964 0.4641 0.4641 1.0109 1.0109 1.0394 1.0394 2.7414 2.7414 3.0972 3.0972 3.5848 3.5848 3.7096 3.7096 8.3955 8.3955 8.6614 8.6614 8.9538 8.9538 10.1491 10.1491 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 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 =-0.1429 0.2788-0.1400 ( 1897 PWs) bands (ev): -16.3717 -16.3717 -15.2082 -15.2082 -14.6471 -14.6471 -14.4426 -14.4426 -4.0350 -4.0350 -2.3349 -2.3349 -2.0412 -2.0412 -1.1960 -1.1960 -0.6155 -0.6155 0.2937 0.2937 0.8665 0.8665 1.4019 1.4019 2.6886 2.6886 3.2160 3.2160 3.4020 3.4020 3.6676 3.6676 8.1919 8.1919 8.9857 8.9857 9.0864 9.0864 10.1791 10.1791 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 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 =-0.1429 0.2788-0.2800 ( 1888 PWs) bands (ev): -16.1250 -16.1250 -15.4253 -15.4253 -14.6568 -14.6568 -14.5012 -14.5012 -4.0882 -4.0882 -2.5724 -2.5724 -2.2679 -2.2679 -0.7801 -0.7801 -0.3185 -0.3185 0.1268 0.1268 0.7674 0.7674 1.8990 1.8990 2.5130 2.5130 3.0728 3.0728 3.3407 3.3407 3.5528 3.5528 8.2715 8.2715 9.0837 9.0837 9.4442 9.4442 9.9919 9.9919 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 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 =-0.1429 0.2788 0.4200 ( 1880 PWs) bands (ev): -15.7939 -15.7939 -15.7566 -15.7566 -14.6221 -14.6221 -14.5547 -14.5547 -4.1084 -4.1084 -2.7162 -2.7162 -2.2792 -2.2792 -0.6547 -0.6547 -0.3970 -0.3970 0.1797 0.1797 1.1620 1.1620 1.7803 1.7803 2.3454 2.3454 3.0627 3.0627 3.3378 3.3378 3.4909 3.4909 8.5791 8.5791 8.8661 8.8661 9.5247 9.5247 9.9750 9.9750 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 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 =-0.1429 0.4182-0.0000 ( 1886 PWs) bands (ev): -16.0229 -16.0229 -15.5270 -15.5270 -14.6141 -14.6141 -14.5112 -14.5112 -3.5249 -3.5249 -2.8637 -2.8637 -1.5115 -1.5115 -1.0967 -1.0967 -0.9892 -0.9892 -0.0397 -0.0397 0.3691 0.3691 0.5880 0.5880 3.1598 3.1598 3.3137 3.3137 3.4703 3.4703 3.5465 3.5465 9.2247 9.2247 9.2612 9.2612 9.3501 9.3501 10.1117 10.1117 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 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 =-0.1429 0.4182-0.1400 ( 1884 PWs) bands (ev): -15.9531 -15.9531 -15.4932 -15.4932 -14.6801 -14.6801 -14.5602 -14.5602 -3.6289 -3.6289 -3.0266 -3.0266 -1.6930 -1.6930 -1.2983 -1.2983 -0.3988 -0.3988 0.1082 0.1082 0.4827 0.4827 0.5570 0.5570 3.0918 3.0918 3.2438 3.2438 3.4622 3.4622 3.6526 3.6526 8.8981 8.8981 9.2976 9.2976 9.5904 9.5904 9.9733 9.9733 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 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 =-0.1429 0.4182-0.2800 ( 1890 PWs) bands (ev): -15.7662 -15.7662 -15.4446 -15.4446 -14.8138 -14.8138 -14.6852 -14.6852 -3.8241 -3.8241 -3.2810 -3.2810 -1.8346 -1.8346 -1.3150 -1.3150 -0.2458 -0.2458 0.0348 0.0348 0.8320 0.8320 1.3320 1.3320 2.7890 2.7890 3.0607 3.0607 3.5457 3.5457 3.7101 3.7101 8.6904 8.6904 9.0550 9.0550 9.8352 9.8352 9.9439 9.9439 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 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 =-0.1429 0.4182 0.4200 ( 1892 PWs) bands (ev): -15.5572 -15.5572 -15.5264 -15.5264 -14.8410 -14.8410 -14.7969 -14.7969 -3.9133 -3.9133 -3.3882 -3.3882 -1.8535 -1.8535 -1.2929 -1.2929 -0.3824 -0.3824 -0.0630 -0.0630 1.4519 1.4519 1.7188 1.7188 2.4431 2.4431 2.9221 2.9221 3.5725 3.5725 3.7096 3.7096 8.7267 8.7267 8.7902 8.7902 9.9167 9.9167 10.0199 10.0199 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 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 =-0.2857 0.1394 0.0000 ( 1903 PWs) bands (ev): -16.4460 -16.4460 -15.1244 -15.1244 -14.5947 -14.5947 -14.4587 -14.4587 -4.0226 -4.0226 -2.1456 -2.1456 -1.7806 -1.7806 -1.7064 -1.7064 -0.7440 -0.7440 0.4226 0.4226 0.9918 0.9918 1.0935 1.0935 2.7024 2.7024 3.0021 3.0021 3.5435 3.5435 3.6931 3.6931 8.3850 8.3850 8.7749 8.7749 9.0789 9.0789 10.1823 10.1823 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 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 =-0.2857 0.1394-0.1400 ( 1902 PWs) bands (ev): -16.3583 -16.3583 -15.1876 -15.1876 -14.6197 -14.6197 -14.4757 -14.4757 -4.0539 -4.0539 -2.3609 -2.3609 -2.0549 -2.0549 -1.1967 -1.1967 -0.6514 -0.6514 0.2513 0.2513 0.8246 0.8246 1.4543 1.4543 2.6558 2.6558 3.1444 3.1444 3.3499 3.3499 3.6805 3.6805 8.2395 8.2395 9.0414 9.0414 9.2092 9.2092 10.1960 10.1960 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 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 =-0.2857 0.1394-0.2800 ( 1897 PWs) bands (ev): -16.1132 -16.1132 -15.4143 -15.4143 -14.6332 -14.6332 -14.5152 -14.5152 -4.1074 -4.1074 -2.5778 -2.5778 -2.3076 -2.3076 -0.8398 -0.8398 -0.3552 -0.3552 0.1193 0.1193 0.7313 0.7313 1.9151 1.9151 2.4402 2.4402 3.1041 3.1041 3.3153 3.3153 3.5726 3.5726 8.3402 8.3402 9.1721 9.1721 9.5052 9.5052 9.9865 9.9865 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 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 =-0.2857 0.1394 0.4200 ( 1896 PWs) bands (ev): -15.7841 -15.7841 -15.7464 -15.7464 -14.6152 -14.6152 -14.5472 -14.5472 -4.1285 -4.1285 -2.7184 -2.7184 -2.3243 -2.3243 -0.7249 -0.7249 -0.4681 -0.4681 0.1804 0.1804 1.1703 1.1703 1.7675 1.7675 2.2374 2.2374 3.1618 3.1618 3.3144 3.3144 3.5181 3.5181 8.6715 8.6715 8.9303 8.9303 9.5579 9.5579 9.9888 9.9888 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 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 =-0.2857 0.2788 0.0000 ( 1892 PWs) bands (ev): -16.1850 -16.1850 -15.1391 -15.1391 -14.6645 -14.6645 -14.6045 -14.6045 -4.1276 -4.1276 -2.9274 -2.9274 -1.3582 -1.3582 -1.2829 -1.2829 -0.9112 -0.9112 0.2802 0.2802 0.3643 0.3643 0.8177 0.8177 2.7051 2.7051 3.4269 3.4269 3.4832 3.4832 4.1151 4.1151 8.8929 8.8929 9.1504 9.1504 9.5120 9.5120 10.5006 10.5006 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 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 =-0.2857 0.2788-0.1400 ( 1901 PWs) bands (ev): -16.1083 -16.1083 -15.1774 -15.1774 -14.6654 -14.6654 -14.6439 -14.6439 -4.2455 -4.2455 -3.1345 -3.1345 -1.4715 -1.4715 -0.9711 -0.9711 -0.8738 -0.8738 0.2016 0.2016 0.2431 0.2431 1.1459 1.1459 2.9148 2.9148 3.4264 3.4264 3.4639 3.4639 4.0937 4.0937 8.5475 8.5475 9.4367 9.4367 9.5532 9.5532 9.9105 9.9105 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 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 =-0.2857 0.2788-0.2800 ( 1891 PWs) bands (ev): -15.8969 -15.8969 -15.3298 -15.3298 -14.7244 -14.7244 -14.6474 -14.6474 -4.4615 -4.4615 -3.4031 -3.4031 -1.5679 -1.5679 -1.1052 -1.1052 -0.6533 -0.6533 0.0774 0.0774 0.6447 0.6447 1.6654 1.6654 3.1393 3.1393 3.2705 3.2705 3.5247 3.5247 4.0435 4.0435 8.3738 8.3738 9.1956 9.1956 9.6463 9.6463 9.7128 9.7128 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 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 =-0.2857 0.2788 0.4200 ( 1884 PWs) bands (ev): -15.6377 -15.6377 -15.5704 -15.5704 -14.7491 -14.7491 -14.6431 -14.6431 -4.5600 -4.5600 -3.5068 -3.5068 -1.5657 -1.5657 -1.1780 -1.1780 -0.7696 -0.7696 0.0221 0.0221 1.3658 1.3658 1.6800 1.6800 2.8615 2.8615 3.4403 3.4403 3.5465 3.5465 4.0131 4.0131 8.5950 8.5950 8.6613 8.6613 9.7036 9.7036 9.7941 9.7941 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 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 =-0.2857 0.4182-0.0000 ( 1896 PWs) bands (ev): -15.8024 -15.8024 -15.3910 -15.3910 -14.7160 -14.7160 -14.6594 -14.6594 -4.0060 -4.0060 -3.5957 -3.5957 -1.1393 -1.1393 -1.0500 -1.0500 -0.6283 -0.6283 0.0086 0.0086 0.1505 0.1505 0.2276 0.2276 2.8054 2.8054 3.1396 3.1396 4.0058 4.0058 4.2628 4.2628 9.4734 9.4734 9.6131 9.6131 9.7735 9.7735 10.0247 10.0247 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 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 =-0.2857 0.4182-0.1400 ( 1888 PWs) bands (ev): -15.7461 -15.7461 -15.3710 -15.3710 -14.7461 -14.7461 -14.6953 -14.6953 -4.1750 -4.1750 -3.7879 -3.7879 -1.2402 -1.2402 -1.1402 -1.1402 -0.4279 -0.4279 0.0252 0.0252 0.1511 0.1511 0.6120 0.6120 3.0093 3.0093 3.2361 3.2361 4.0115 4.0115 4.2567 4.2567 9.0313 9.0313 9.4960 9.4960 9.7765 9.7765 9.8642 9.8642 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 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 =-0.2857 0.4182-0.2800 ( 1887 PWs) bands (ev): -15.5989 -15.5989 -15.3483 -15.3483 -14.8281 -14.8281 -14.7625 -14.7625 -4.4670 -4.4670 -4.0920 -4.0920 -1.3953 -1.3953 -1.2425 -1.2425 -0.6125 -0.6125 -0.0958 -0.0958 0.9393 0.9393 1.3455 1.3455 3.2494 3.2494 3.3294 3.3294 4.0269 4.0269 4.2485 4.2485 8.5437 8.5437 8.8262 8.8262 9.8564 9.8564 9.8997 9.8997 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 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 =-0.2857 0.4182 0.4200 ( 1888 PWs) bands (ev): -15.4527 -15.4527 -15.4018 -15.4018 -14.8708 -14.8708 -14.8024 -14.8024 -4.5954 -4.5954 -4.2192 -4.2192 -1.4728 -1.4728 -1.2787 -1.2787 -0.7283 -0.7283 -0.1473 -0.1473 1.5428 1.5428 1.6465 1.6465 3.1273 3.1273 3.4229 3.4229 4.0400 4.0400 4.2460 4.2460 8.4300 8.4300 8.4540 8.4540 9.8864 9.8864 9.9293 9.9293 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 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 =-0.4286 0.1394 0.0000 ( 1907 PWs) bands (ev): -15.9908 -15.9908 -15.4814 -15.4814 -14.6224 -14.6224 -14.5340 -14.5340 -3.5613 -3.5613 -2.9060 -2.9060 -1.5528 -1.5528 -1.1597 -1.1597 -0.9425 -0.9425 0.0349 0.0349 0.2972 0.2972 0.5218 0.5218 3.0774 3.0774 3.2281 3.2281 3.3890 3.3890 3.4950 3.4950 9.2401 9.2401 9.4378 9.4378 9.5667 9.5667 10.0911 10.0911 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 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 =-0.4286 0.1394-0.1400 ( 1900 PWs) bands (ev): -15.9226 -15.9226 -15.4517 -15.4517 -14.6840 -14.6840 -14.5780 -14.5780 -3.6632 -3.6632 -3.0638 -3.0638 -1.7387 -1.7387 -1.3534 -1.3534 -0.3812 -0.3812 0.0717 0.0717 0.4154 0.4154 0.5863 0.5863 2.9961 2.9961 3.1605 3.1605 3.4110 3.4110 3.6344 3.6344 8.9868 8.9868 9.4713 9.4713 9.7178 9.7178 9.9786 9.9786 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 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 =-0.4286 0.1394-0.2800 ( 1896 PWs) bands (ev): -15.7400 -15.7400 -15.4143 -15.4143 -14.8079 -14.8079 -14.6897 -14.6897 -3.8589 -3.8589 -3.3147 -3.3147 -1.8925 -1.8925 -1.3901 -1.3901 -0.3245 -0.3245 -0.0111 -0.0111 0.8375 0.8375 1.3575 1.3575 2.7019 2.7019 2.9834 2.9834 3.5665 3.5665 3.7204 3.7204 8.7912 8.7912 9.1736 9.1736 9.9471 9.9471 10.0053 10.0053 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 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 =-0.4286 0.1394 0.4200 ( 1894 PWs) bands (ev): -15.5350 -15.5350 -15.5030 -15.5030 -14.8336 -14.8336 -14.7881 -14.7881 -3.9497 -3.9497 -3.4219 -3.4219 -1.9170 -1.9170 -1.3759 -1.3759 -0.4692 -0.4692 -0.1159 -0.1159 1.4592 1.4592 1.7276 1.7276 2.3607 2.3607 2.8812 2.8812 3.6145 3.6145 3.7279 3.7279 8.8458 8.8458 8.8782 8.8782 10.0197 10.0197 10.0982 10.0982 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 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 =-0.4286 0.2788 0.0000 ( 1910 PWs) bands (ev): -15.7848 -15.7848 -15.3634 -15.3634 -14.7286 -14.7286 -14.6715 -14.6715 -4.0213 -4.0213 -3.6121 -3.6121 -1.1512 -1.1512 -1.0904 -1.0904 -0.6027 -0.6027 -0.0195 -0.0195 0.1903 0.1903 0.2068 0.2068 2.7605 2.7605 3.1110 3.1110 3.9595 3.9595 4.2172 4.2172 9.4648 9.4648 9.7137 9.7137 9.8716 9.8716 10.0161 10.0161 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 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 =-0.4286 0.2788-0.1400 ( 1897 PWs) bands (ev): -15.7296 -15.7296 -15.3466 -15.3466 -14.7523 -14.7523 -14.7077 -14.7077 -4.1898 -4.1898 -3.8032 -3.8032 -1.2541 -1.2541 -1.1799 -1.1799 -0.4407 -0.4407 0.0083 0.0083 0.1510 0.1510 0.6424 0.6424 2.9793 2.9793 3.2128 3.2128 3.9656 3.9656 4.2133 4.2133 9.0514 9.0514 9.5138 9.5138 9.8538 9.8538 9.9426 9.9426 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 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 =-0.4286 0.2788-0.2800 ( 1897 PWs) bands (ev): -15.5853 -15.5853 -15.3321 -15.3321 -14.8265 -14.8265 -14.7680 -14.7680 -4.4824 -4.4824 -4.1073 -4.1073 -1.4214 -1.4214 -1.2806 -1.2806 -0.6431 -0.6431 -0.1195 -0.1195 0.9543 0.9543 1.3629 1.3629 3.2344 3.2344 3.3215 3.3215 3.9948 3.9948 4.2141 4.2141 8.5624 8.5624 8.8373 8.8373 9.9350 9.9350 9.9870 9.9870 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 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 =-0.4286 0.2788 0.4200 ( 1882 PWs) bands (ev): -15.4418 -15.4418 -15.3897 -15.3897 -14.8690 -14.8690 -14.7993 -14.7993 -4.6116 -4.6116 -4.2350 -4.2350 -1.5048 -1.5048 -1.3169 -1.3169 -0.7582 -0.7582 -0.1702 -0.1702 1.5490 1.5490 1.6559 1.6559 3.1115 3.1115 3.4289 3.4289 4.0259 4.0259 4.2167 4.2167 8.4363 8.4363 8.4729 8.4729 9.9654 9.9654 10.0163 10.0163 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 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 =-0.4286 0.4182 0.0000 ( 1887 PWs) bands (ev): -15.5050 -15.5050 -15.3023 -15.3023 -14.8715 -14.8715 -14.8062 -14.8062 -4.2110 -4.2110 -4.0698 -4.0698 -1.3596 -1.3596 -1.3013 -1.3013 -0.1442 -0.1442 0.1809 0.1809 0.1969 0.1969 0.3306 0.3306 2.4746 2.4746 2.6658 2.6658 4.5498 4.5498 4.6474 4.6474 9.7017 9.7017 9.8885 9.8885 10.0196 10.0196 10.0937 10.0937 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 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 =-0.4286 0.4182-0.1400 ( 1897 PWs) bands (ev): -15.4727 -15.4727 -15.2952 -15.2952 -14.8654 -14.8654 -14.8231 -14.8231 -4.4096 -4.4096 -4.2738 -4.2738 -1.4888 -1.4888 -1.4290 -1.4290 0.0006 0.0006 0.2427 0.2427 0.3318 0.3318 0.5930 0.5930 2.7785 2.7785 2.9128 2.9128 4.5525 4.5525 4.6463 4.6463 9.1585 9.1585 9.3117 9.3117 10.0592 10.0592 10.1029 10.1029 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 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 =-0.4286 0.4182-0.2800 ( 1900 PWs) bands (ev): -15.3951 -15.3951 -15.2878 -15.2878 -14.8630 -14.8630 -14.8531 -14.8531 -4.7492 -4.7492 -4.6141 -4.6141 -1.7337 -1.7337 -1.6635 -1.6635 -0.0964 -0.0964 0.1399 0.1399 1.1380 1.1380 1.3075 1.3075 3.2985 3.2985 3.3081 3.3081 4.5574 4.5574 4.6436 4.6436 8.3597 8.3597 8.4439 8.4439 10.0845 10.0845 10.1261 10.1261 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 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 =-0.4286 0.4182 0.4200 ( 1882 PWs) bands (ev): -15.3340 -15.3340 -15.3021 -15.3021 -14.8871 -14.8871 -14.8470 -14.8470 -4.8984 -4.8984 -4.7615 -4.7615 -1.8490 -1.8490 -1.7744 -1.7744 -0.1329 -0.1329 0.1076 0.1076 1.6169 1.6169 1.6408 1.6408 3.4277 3.4277 3.5505 3.5505 4.5592 4.5592 4.6416 4.6416 8.0091 8.0091 8.0343 8.0343 10.0965 10.0965 10.1405 10.1405 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 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 5.3682 ev ! total energy = -154.03695475 Ry Harris-Foulkes estimate = -154.03695475 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -30.18813902 Ry hartree contribution = 33.51446658 Ry xc contribution = -38.08079664 Ry ewald contribution = -119.28248568 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file CO2.save init_run : 2.61s CPU 3.23s WALL ( 1 calls) electrons : 90.26s CPU 92.36s WALL ( 1 calls) Called by init_run: wfcinit : 2.34s CPU 2.47s WALL ( 1 calls) potinit : 0.05s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 78.44s CPU 80.16s WALL ( 13 calls) sum_band : 11.45s CPU 11.66s WALL ( 13 calls) v_of_rho : 0.07s CPU 0.13s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.06s CPU 0.10s WALL ( 14 calls) newd : 0.22s CPU 0.24s WALL ( 14 calls) mix_rho : 0.05s CPU 0.11s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.12s WALL ( 2700 calls) cegterg : 77.28s CPU 78.68s WALL ( 1300 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.51s WALL ( 1300 calls) addusdens : 0.09s CPU 0.09s WALL ( 13 calls) Called by *egterg: h_psi : 56.56s CPU 58.76s WALL ( 4397 calls) s_psi : 2.08s CPU 2.08s WALL ( 4397 calls) g_psi : 0.02s CPU 0.07s WALL ( 2997 calls) cdiaghg : 14.48s CPU 13.07s WALL ( 4297 calls) cegterg:over : 2.34s CPU 2.29s WALL ( 2997 calls) cegterg:upda : 0.17s CPU 0.72s WALL ( 2997 calls) cegterg:last : 0.21s CPU 0.41s WALL ( 1341 calls) Called by h_psi: h_psi:vloc : 53.40s CPU 55.22s WALL ( 4397 calls) h_psi:vnl : 3.14s CPU 3.48s WALL ( 4397 calls) add_vuspsi : 1.35s CPU 1.51s WALL ( 4397 calls) General routines calbec : 2.38s CPU 2.51s WALL ( 5697 calls) fft : 0.15s CPU 0.23s WALL ( 418 calls) ffts : 0.02s CPU 0.02s WALL ( 108 calls) fftw : 61.56s CPU 62.99s WALL ( 654608 calls) interpolate : 0.06s CPU 0.07s WALL ( 108 calls) Parallel routines fft_scatter : 47.60s CPU 45.70s WALL ( 655134 calls) PWSCF : 1m37.57s CPU 1m42.22s WALL This run was terminated on: 16: 9:46 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=