Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:24:42 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 43 13 1207 1207 202 Max 44 44 14 1210 1210 204 Sum 1557 1557 475 43507 43507 7305 bravais-lattice index = 14 lattice parameter (alat) = 8.4599 a.u. unit-cell volume = 450.1160 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.459907 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.237866 celldm(5)= -0.237866 celldm(6)= -0.524267 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.524267 0.851554 0.000000 ) a(3) = ( -0.237866 -0.425777 0.873003 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.615660 0.572736 ) b(2) = ( 0.000000 1.174324 0.572736 ) b(3) = ( 0.000000 0.000000 1.145472 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) 4 Sym. Ops., with inversion, found ( 3 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2621336 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4257769 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.7621336 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4257769 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 142 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 0.1909120), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.3818240), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.5727360), wk = 0.0034014 k( 5) = ( 0.0000000 0.1677606 0.0818194), wk = 0.0068027 k( 6) = ( 0.0000000 0.1677606 0.2727314), wk = 0.0068027 k( 7) = ( 0.0000000 0.1677606 0.4636434), wk = 0.0068027 k( 8) = ( 0.0000000 0.1677606 -0.4909165), wk = 0.0068027 k( 9) = ( 0.0000000 0.1677606 -0.3000045), wk = 0.0068027 k( 10) = ( 0.0000000 0.1677606 -0.1090926), wk = 0.0068027 k( 11) = ( 0.0000000 0.3355211 0.1636388), wk = 0.0068027 k( 12) = ( 0.0000000 0.3355211 0.3545508), wk = 0.0068027 k( 13) = ( 0.0000000 0.3355211 0.5454628), wk = 0.0068027 k( 14) = ( 0.0000000 0.3355211 -0.4090971), wk = 0.0068027 k( 15) = ( 0.0000000 0.3355211 -0.2181851), wk = 0.0068027 k( 16) = ( 0.0000000 0.3355211 -0.0272731), wk = 0.0068027 k( 17) = ( 0.0000000 0.5032817 0.2454583), wk = 0.0068027 k( 18) = ( 0.0000000 0.5032817 0.4363703), wk = 0.0068027 k( 19) = ( 0.0000000 0.5032817 0.6272822), wk = 0.0068027 k( 20) = ( 0.0000000 0.5032817 -0.3272777), wk = 0.0068027 k( 21) = ( 0.0000000 0.5032817 -0.1363657), wk = 0.0068027 k( 22) = ( 0.0000000 0.5032817 0.0545463), wk = 0.0068027 k( 23) = ( 0.1428571 0.0879514 0.0818194), wk = 0.0068027 k( 24) = ( 0.1428571 0.0879514 0.2727314), wk = 0.0068027 k( 25) = ( 0.1428571 0.0879514 0.4636434), wk = 0.0068027 k( 26) = ( 0.1428571 0.0879514 -0.4909165), wk = 0.0068027 k( 27) = ( 0.1428571 0.0879514 -0.3000045), wk = 0.0068027 k( 28) = ( 0.1428571 0.0879514 -0.1090926), wk = 0.0068027 k( 29) = ( 0.1428571 0.2557119 0.1636388), wk = 0.0068027 k( 30) = ( 0.1428571 0.2557119 0.3545508), wk = 0.0068027 k( 31) = ( 0.1428571 0.2557119 0.5454628), wk = 0.0068027 k( 32) = ( 0.1428571 0.2557119 -0.4090971), wk = 0.0068027 k( 33) = ( 0.1428571 0.2557119 -0.2181851), wk = 0.0068027 k( 34) = ( 0.1428571 0.2557119 -0.0272731), wk = 0.0068027 k( 35) = ( 0.1428571 0.4234725 0.2454583), wk = 0.0068027 k( 36) = ( 0.1428571 0.4234725 0.4363703), wk = 0.0068027 k( 37) = ( 0.1428571 0.4234725 0.6272822), wk = 0.0068027 k( 38) = ( 0.1428571 0.4234725 -0.3272777), wk = 0.0068027 k( 39) = ( 0.1428571 0.4234725 -0.1363657), wk = 0.0068027 k( 40) = ( 0.1428571 0.4234725 0.0545463), wk = 0.0068027 k( 41) = ( 0.1428571 0.5912330 0.3272777), wk = 0.0068027 k( 42) = ( 0.1428571 0.5912330 0.5181897), wk = 0.0068027 k( 43) = ( 0.1428571 0.5912330 0.7091017), wk = 0.0068027 k( 44) = ( 0.1428571 0.5912330 -0.2454583), wk = 0.0068027 k( 45) = ( 0.1428571 0.5912330 -0.0545463), wk = 0.0068027 k( 46) = ( 0.1428571 0.5912330 0.1363657), wk = 0.0068027 k( 47) = ( 0.1428571 -0.4153303 -0.1636388), wk = 0.0068027 k( 48) = ( 0.1428571 -0.4153303 0.0272731), wk = 0.0068027 k( 49) = ( 0.1428571 -0.4153303 0.2181851), wk = 0.0068027 k( 50) = ( 0.1428571 -0.4153303 -0.7363748), wk = 0.0068027 k( 51) = ( 0.1428571 -0.4153303 -0.5454628), wk = 0.0068027 k( 52) = ( 0.1428571 -0.4153303 -0.3545508), wk = 0.0068027 k( 53) = ( 0.1428571 -0.2475698 -0.0818194), wk = 0.0068027 k( 54) = ( 0.1428571 -0.2475698 0.1090926), wk = 0.0068027 k( 55) = ( 0.1428571 -0.2475698 0.3000045), wk = 0.0068027 k( 56) = ( 0.1428571 -0.2475698 -0.6545554), wk = 0.0068027 k( 57) = ( 0.1428571 -0.2475698 -0.4636434), wk = 0.0068027 k( 58) = ( 0.1428571 -0.2475698 -0.2727314), wk = 0.0068027 k( 59) = ( 0.1428571 -0.0798092 -0.0000000), wk = 0.0068027 k( 60) = ( 0.1428571 -0.0798092 0.1909120), wk = 0.0136054 k( 61) = ( 0.1428571 -0.0798092 0.3818240), wk = 0.0136054 k( 62) = ( 0.1428571 -0.0798092 -0.5727360), wk = 0.0068027 k( 63) = ( 0.2857143 0.1759027 0.1636388), wk = 0.0068027 k( 64) = ( 0.2857143 0.1759027 0.3545508), wk = 0.0068027 k( 65) = ( 0.2857143 0.1759027 0.5454628), wk = 0.0068027 k( 66) = ( 0.2857143 0.1759027 -0.4090971), wk = 0.0068027 k( 67) = ( 0.2857143 0.1759027 -0.2181851), wk = 0.0068027 k( 68) = ( 0.2857143 0.1759027 -0.0272731), wk = 0.0068027 k( 69) = ( 0.2857143 0.3436633 0.2454583), wk = 0.0068027 k( 70) = ( 0.2857143 0.3436633 0.4363703), wk = 0.0068027 k( 71) = ( 0.2857143 0.3436633 0.6272822), wk = 0.0068027 k( 72) = ( 0.2857143 0.3436633 -0.3272777), wk = 0.0068027 k( 73) = ( 0.2857143 0.3436633 -0.1363657), wk = 0.0068027 k( 74) = ( 0.2857143 0.3436633 0.0545463), wk = 0.0068027 k( 75) = ( 0.2857143 0.5114238 0.3272777), wk = 0.0068027 k( 76) = ( 0.2857143 0.5114238 0.5181897), wk = 0.0068027 k( 77) = ( 0.2857143 0.5114238 0.7091017), wk = 0.0068027 k( 78) = ( 0.2857143 0.5114238 -0.2454583), wk = 0.0068027 k( 79) = ( 0.2857143 0.5114238 -0.0545463), wk = 0.0068027 k( 80) = ( 0.2857143 0.5114238 0.1363657), wk = 0.0068027 k( 81) = ( 0.2857143 0.6791844 0.4090971), wk = 0.0068027 k( 82) = ( 0.2857143 0.6791844 0.6000091), wk = 0.0068027 k( 83) = ( 0.2857143 0.6791844 0.7909211), wk = 0.0068027 k( 84) = ( 0.2857143 0.6791844 -0.1636388), wk = 0.0068027 k( 85) = ( 0.2857143 0.6791844 0.0272731), wk = 0.0068027 k( 86) = ( 0.2857143 0.6791844 0.2181851), wk = 0.0068027 k( 87) = ( 0.2857143 -0.3273790 -0.0818194), wk = 0.0068027 k( 88) = ( 0.2857143 -0.3273790 0.1090926), wk = 0.0068027 k( 89) = ( 0.2857143 -0.3273790 0.3000045), wk = 0.0068027 k( 90) = ( 0.2857143 -0.3273790 -0.6545554), wk = 0.0068027 k( 91) = ( 0.2857143 -0.3273790 -0.4636434), wk = 0.0068027 k( 92) = ( 0.2857143 -0.3273790 -0.2727314), wk = 0.0068027 k( 93) = ( 0.2857143 -0.1596184 0.0000000), wk = 0.0068027 k( 94) = ( 0.2857143 -0.1596184 0.1909120), wk = 0.0136054 k( 95) = ( 0.2857143 -0.1596184 0.3818240), wk = 0.0136054 k( 96) = ( 0.2857143 -0.1596184 -0.5727360), wk = 0.0068027 k( 97) = ( 0.2857143 0.0081422 0.0818194), wk = 0.0068027 k( 98) = ( 0.2857143 0.0081422 0.2727314), wk = 0.0068027 k( 99) = ( 0.2857143 0.0081422 0.4636434), wk = 0.0068027 k( 100) = ( 0.2857143 0.0081422 -0.4909165), wk = 0.0068027 k( 101) = ( 0.2857143 0.0081422 -0.3000045), wk = 0.0068027 k( 102) = ( 0.2857143 0.0081422 -0.1090926), wk = 0.0068027 k( 103) = ( 0.4285714 0.2638541 0.2454583), wk = 0.0068027 k( 104) = ( 0.4285714 0.2638541 0.4363703), wk = 0.0068027 k( 105) = ( 0.4285714 0.2638541 0.6272822), wk = 0.0068027 k( 106) = ( 0.4285714 0.2638541 -0.3272777), wk = 0.0068027 k( 107) = ( 0.4285714 0.2638541 -0.1363657), wk = 0.0068027 k( 108) = ( 0.4285714 0.2638541 0.0545463), wk = 0.0068027 k( 109) = ( 0.4285714 0.4316146 0.3272777), wk = 0.0068027 k( 110) = ( 0.4285714 0.4316146 0.5181897), wk = 0.0068027 k( 111) = ( 0.4285714 0.4316146 0.7091017), wk = 0.0068027 k( 112) = ( 0.4285714 0.4316146 -0.2454583), wk = 0.0068027 k( 113) = ( 0.4285714 0.4316146 -0.0545463), wk = 0.0068027 k( 114) = ( 0.4285714 0.4316146 0.1363657), wk = 0.0068027 k( 115) = ( 0.4285714 0.5993752 0.4090971), wk = 0.0068027 k( 116) = ( 0.4285714 0.5993752 0.6000091), wk = 0.0068027 k( 117) = ( 0.4285714 0.5993752 0.7909211), wk = 0.0068027 k( 118) = ( 0.4285714 0.5993752 -0.1636388), wk = 0.0068027 k( 119) = ( 0.4285714 0.5993752 0.0272731), wk = 0.0068027 k( 120) = ( 0.4285714 0.5993752 0.2181851), wk = 0.0068027 k( 121) = ( 0.4285714 0.7671358 0.4909165), wk = 0.0068027 k( 122) = ( 0.4285714 0.7671358 0.6818285), wk = 0.0068027 k( 123) = ( 0.4285714 0.7671358 0.8727405), wk = 0.0068027 k( 124) = ( 0.4285714 0.7671358 -0.0818194), wk = 0.0068027 k( 125) = ( 0.4285714 0.7671358 0.1090926), wk = 0.0068027 k( 126) = ( 0.4285714 0.7671358 0.3000045), wk = 0.0068027 k( 127) = ( 0.4285714 -0.2394276 0.0000000), wk = 0.0068027 k( 128) = ( 0.4285714 -0.2394276 0.1909120), wk = 0.0136054 k( 129) = ( 0.4285714 -0.2394276 0.3818240), wk = 0.0136054 k( 130) = ( 0.4285714 -0.2394276 -0.5727360), wk = 0.0068027 k( 131) = ( 0.4285714 -0.0716670 0.0818194), wk = 0.0068027 k( 132) = ( 0.4285714 -0.0716670 0.2727314), wk = 0.0068027 k( 133) = ( 0.4285714 -0.0716670 0.4636434), wk = 0.0068027 k( 134) = ( 0.4285714 -0.0716670 -0.4909165), wk = 0.0068027 k( 135) = ( 0.4285714 -0.0716670 -0.3000045), wk = 0.0068027 k( 136) = ( 0.4285714 -0.0716670 -0.1090926), wk = 0.0068027 k( 137) = ( 0.4285714 0.0960935 0.1636388), wk = 0.0068027 k( 138) = ( 0.4285714 0.0960935 0.3545508), wk = 0.0068027 k( 139) = ( 0.4285714 0.0960935 0.5454628), wk = 0.0068027 k( 140) = ( 0.4285714 0.0960935 -0.4090971), wk = 0.0068027 k( 141) = ( 0.4285714 0.0960935 -0.2181851), wk = 0.0068027 k( 142) = ( 0.4285714 0.0960935 -0.0272731), 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 = 0.0068027 k( 7) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0068027 k( 8) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0068027 k( 9) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0068027 k( 10) = ( 0.0000000 0.1428571 -0.1666667), wk = 0.0068027 k( 11) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0068027 k( 12) = ( 0.0000000 0.2857143 0.1666667), wk = 0.0068027 k( 13) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0068027 k( 14) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0068027 k( 15) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0068027 k( 16) = ( 0.0000000 0.2857143 -0.1666667), wk = 0.0068027 k( 17) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0068027 k( 18) = ( 0.0000000 0.4285714 0.1666667), wk = 0.0068027 k( 19) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0068027 k( 20) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0068027 k( 21) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0068027 k( 22) = ( 0.0000000 0.4285714 -0.1666667), wk = 0.0068027 k( 23) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0068027 k( 24) = ( 0.1428571 0.0000000 0.1666667), wk = 0.0068027 k( 25) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0068027 k( 26) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0068027 k( 27) = ( 0.1428571 0.0000000 -0.3333333), wk = 0.0068027 k( 28) = ( 0.1428571 0.0000000 -0.1666667), wk = 0.0068027 k( 29) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0068027 k( 30) = ( 0.1428571 0.1428571 0.1666667), wk = 0.0068027 k( 31) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0068027 k( 32) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0068027 k( 33) = ( 0.1428571 0.1428571 -0.3333333), wk = 0.0068027 k( 34) = ( 0.1428571 0.1428571 -0.1666667), wk = 0.0068027 k( 35) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0068027 k( 36) = ( 0.1428571 0.2857143 0.1666667), wk = 0.0068027 k( 37) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0068027 k( 38) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0068027 k( 39) = ( 0.1428571 0.2857143 -0.3333333), wk = 0.0068027 k( 40) = ( 0.1428571 0.2857143 -0.1666667), wk = 0.0068027 k( 41) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0068027 k( 42) = ( 0.1428571 0.4285714 0.1666667), wk = 0.0068027 k( 43) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0068027 k( 44) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0068027 k( 45) = ( 0.1428571 0.4285714 -0.3333333), wk = 0.0068027 k( 46) = ( 0.1428571 0.4285714 -0.1666667), wk = 0.0068027 k( 47) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0068027 k( 48) = ( 0.1428571 -0.4285714 0.1666667), wk = 0.0068027 k( 49) = ( 0.1428571 -0.4285714 0.3333333), wk = 0.0068027 k( 50) = ( 0.1428571 -0.4285714 -0.5000000), wk = 0.0068027 k( 51) = ( 0.1428571 -0.4285714 -0.3333333), wk = 0.0068027 k( 52) = ( 0.1428571 -0.4285714 -0.1666667), wk = 0.0068027 k( 53) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0068027 k( 54) = ( 0.1428571 -0.2857143 0.1666667), wk = 0.0068027 k( 55) = ( 0.1428571 -0.2857143 0.3333333), wk = 0.0068027 k( 56) = ( 0.1428571 -0.2857143 -0.5000000), wk = 0.0068027 k( 57) = ( 0.1428571 -0.2857143 -0.3333333), wk = 0.0068027 k( 58) = ( 0.1428571 -0.2857143 -0.1666667), wk = 0.0068027 k( 59) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0068027 k( 60) = ( 0.1428571 -0.1428571 0.1666667), wk = 0.0136054 k( 61) = ( 0.1428571 -0.1428571 0.3333333), wk = 0.0136054 k( 62) = ( 0.1428571 -0.1428571 -0.5000000), wk = 0.0068027 k( 63) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0068027 k( 64) = ( 0.2857143 0.0000000 0.1666667), wk = 0.0068027 k( 65) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0068027 k( 66) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0068027 k( 67) = ( 0.2857143 0.0000000 -0.3333333), wk = 0.0068027 k( 68) = ( 0.2857143 0.0000000 -0.1666667), wk = 0.0068027 k( 69) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0068027 k( 70) = ( 0.2857143 0.1428571 0.1666667), wk = 0.0068027 k( 71) = ( 0.2857143 0.1428571 0.3333333), wk = 0.0068027 k( 72) = ( 0.2857143 0.1428571 -0.5000000), wk = 0.0068027 k( 73) = ( 0.2857143 0.1428571 -0.3333333), wk = 0.0068027 k( 74) = ( 0.2857143 0.1428571 -0.1666667), wk = 0.0068027 k( 75) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0068027 k( 76) = ( 0.2857143 0.2857143 0.1666667), wk = 0.0068027 k( 77) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0068027 k( 78) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0068027 k( 79) = ( 0.2857143 0.2857143 -0.3333333), wk = 0.0068027 k( 80) = ( 0.2857143 0.2857143 -0.1666667), wk = 0.0068027 k( 81) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0068027 k( 82) = ( 0.2857143 0.4285714 0.1666667), wk = 0.0068027 k( 83) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0068027 k( 84) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0068027 k( 85) = ( 0.2857143 0.4285714 -0.3333333), wk = 0.0068027 k( 86) = ( 0.2857143 0.4285714 -0.1666667), wk = 0.0068027 k( 87) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0068027 k( 88) = ( 0.2857143 -0.4285714 0.1666667), wk = 0.0068027 k( 89) = ( 0.2857143 -0.4285714 0.3333333), wk = 0.0068027 k( 90) = ( 0.2857143 -0.4285714 -0.5000000), wk = 0.0068027 k( 91) = ( 0.2857143 -0.4285714 -0.3333333), wk = 0.0068027 k( 92) = ( 0.2857143 -0.4285714 -0.1666667), wk = 0.0068027 k( 93) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0068027 k( 94) = ( 0.2857143 -0.2857143 0.1666667), wk = 0.0136054 k( 95) = ( 0.2857143 -0.2857143 0.3333333), wk = 0.0136054 k( 96) = ( 0.2857143 -0.2857143 -0.5000000), wk = 0.0068027 k( 97) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0068027 k( 98) = ( 0.2857143 -0.1428571 0.1666667), wk = 0.0068027 k( 99) = ( 0.2857143 -0.1428571 0.3333333), wk = 0.0068027 k( 100) = ( 0.2857143 -0.1428571 -0.5000000), wk = 0.0068027 k( 101) = ( 0.2857143 -0.1428571 -0.3333333), wk = 0.0068027 k( 102) = ( 0.2857143 -0.1428571 -0.1666667), wk = 0.0068027 k( 103) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0068027 k( 104) = ( 0.4285714 0.0000000 0.1666667), wk = 0.0068027 k( 105) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0068027 k( 106) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0068027 k( 107) = ( 0.4285714 0.0000000 -0.3333333), wk = 0.0068027 k( 108) = ( 0.4285714 0.0000000 -0.1666667), wk = 0.0068027 k( 109) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0068027 k( 110) = ( 0.4285714 0.1428571 0.1666667), wk = 0.0068027 k( 111) = ( 0.4285714 0.1428571 0.3333333), wk = 0.0068027 k( 112) = ( 0.4285714 0.1428571 -0.5000000), wk = 0.0068027 k( 113) = ( 0.4285714 0.1428571 -0.3333333), wk = 0.0068027 k( 114) = ( 0.4285714 0.1428571 -0.1666667), wk = 0.0068027 k( 115) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0068027 k( 116) = ( 0.4285714 0.2857143 0.1666667), wk = 0.0068027 k( 117) = ( 0.4285714 0.2857143 0.3333333), wk = 0.0068027 k( 118) = ( 0.4285714 0.2857143 -0.5000000), wk = 0.0068027 k( 119) = ( 0.4285714 0.2857143 -0.3333333), wk = 0.0068027 k( 120) = ( 0.4285714 0.2857143 -0.1666667), wk = 0.0068027 k( 121) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0068027 k( 122) = ( 0.4285714 0.4285714 0.1666667), wk = 0.0068027 k( 123) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0068027 k( 124) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0068027 k( 125) = ( 0.4285714 0.4285714 -0.3333333), wk = 0.0068027 k( 126) = ( 0.4285714 0.4285714 -0.1666667), wk = 0.0068027 k( 127) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0068027 k( 128) = ( 0.4285714 -0.4285714 0.1666667), wk = 0.0136054 k( 129) = ( 0.4285714 -0.4285714 0.3333333), wk = 0.0136054 k( 130) = ( 0.4285714 -0.4285714 -0.5000000), wk = 0.0068027 k( 131) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0068027 k( 132) = ( 0.4285714 -0.2857143 0.1666667), wk = 0.0068027 k( 133) = ( 0.4285714 -0.2857143 0.3333333), wk = 0.0068027 k( 134) = ( 0.4285714 -0.2857143 -0.5000000), wk = 0.0068027 k( 135) = ( 0.4285714 -0.2857143 -0.3333333), wk = 0.0068027 k( 136) = ( 0.4285714 -0.2857143 -0.1666667), wk = 0.0068027 k( 137) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0068027 k( 138) = ( 0.4285714 -0.1428571 0.1666667), wk = 0.0068027 k( 139) = ( 0.4285714 -0.1428571 0.3333333), wk = 0.0068027 k( 140) = ( 0.4285714 -0.1428571 -0.5000000), wk = 0.0068027 k( 141) = ( 0.4285714 -0.1428571 -0.3333333), wk = 0.0068027 k( 142) = ( 0.4285714 -0.1428571 -0.1666667), wk = 0.0068027 Dense grid: 43507 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 320, 38) NL pseudopotentials 0.17 Mb ( 160, 68) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1208) G-vector shells 0.00 Mb ( 527) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.74 Mb ( 320, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.08 Mb ( 68, 2, 38) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 29.99896, renormalised to 30.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 38.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 18.5 secs total energy = -408.77511279 Ry Harris-Foulkes estimate = -409.17750880 Ry estimated scf accuracy < 0.52721528 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 3.1 total cpu time spent up to now is 34.5 secs total energy = -408.59031986 Ry Harris-Foulkes estimate = -409.58660786 Ry estimated scf accuracy < 3.20185318 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-03, avg # of iterations = 3.3 total cpu time spent up to now is 49.1 secs total energy = -409.05283992 Ry Harris-Foulkes estimate = -409.05773163 Ry estimated scf accuracy < 0.01759756 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-05, avg # of iterations = 2.6 total cpu time spent up to now is 61.0 secs total energy = -409.05557810 Ry Harris-Foulkes estimate = -409.05565991 Ry estimated scf accuracy < 0.00021700 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-07, avg # of iterations = 4.1 total cpu time spent up to now is 75.7 secs total energy = -409.05572979 Ry Harris-Foulkes estimate = -409.05582498 Ry estimated scf accuracy < 0.00034540 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-07, avg # of iterations = 1.0 total cpu time spent up to now is 85.1 secs total energy = -409.05576646 Ry Harris-Foulkes estimate = -409.05577421 Ry estimated scf accuracy < 0.00003682 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 2.5 total cpu time spent up to now is 95.7 secs total energy = -409.05576990 Ry Harris-Foulkes estimate = -409.05577097 Ry estimated scf accuracy < 0.00000389 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 3.5 total cpu time spent up to now is 108.7 secs total energy = -409.05577090 Ry Harris-Foulkes estimate = -409.05577100 Ry estimated scf accuracy < 0.00000036 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.0 total cpu time spent up to now is 120.9 secs total energy = -409.05577097 Ry Harris-Foulkes estimate = -409.05577097 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-11, avg # of iterations = 2.2 total cpu time spent up to now is 132.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5415 PWs) bands (ev): -74.4583 -74.4583 -74.4509 -74.4509 -44.2358 -44.2358 -44.2030 -44.2030 -43.0475 -43.0475 -43.0173 -43.0173 -42.9980 -42.9980 -42.9958 -42.9958 0.1968 0.1968 2.8858 2.8858 3.0814 3.0814 3.5928 3.5928 3.6041 3.6041 3.6500 3.6500 3.8322 3.8322 3.8610 3.8610 3.9175 3.9175 4.5347 4.5347 4.5353 4.5353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.9868 0.9868 0.5412 0.5412 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1909 ( 5419 PWs) bands (ev): -74.4588 -74.4588 -74.4510 -74.4510 -44.2336 -44.2336 -44.2053 -44.2053 -43.0447 -43.0447 -43.0174 -43.0174 -42.9999 -42.9999 -42.9968 -42.9968 0.4819 0.4819 2.9483 2.9483 3.0811 3.0811 3.3865 3.3865 3.5482 3.5482 3.6059 3.6059 3.8486 3.8486 3.9414 3.9414 4.1226 4.1226 4.4698 4.4698 4.5208 4.5208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.1687 0.1687 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3818 ( 5439 PWs) bands (ev): -74.4591 -74.4591 -74.4541 -74.4541 -44.2277 -44.2277 -44.2114 -44.2114 -43.0373 -43.0373 -43.0198 -43.0198 -43.0028 -43.0028 -42.9993 -42.9993 1.3102 1.3102 3.0172 3.0172 3.1368 3.1368 3.2600 3.2600 3.2937 3.2937 3.4555 3.4555 3.9465 3.9465 4.1107 4.1107 4.1741 4.1741 4.4378 4.4378 4.4653 4.4653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1224 0.1224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5727 ( 5450 PWs) bands (ev): -74.4576 -74.4576 -74.4576 -74.4576 -44.2196 -44.2196 -44.2196 -44.2196 -43.0276 -43.0276 -43.0276 -43.0276 -43.0021 -43.0021 -43.0021 -43.0021 2.4996 2.4996 2.4996 2.4996 3.1586 3.1586 3.1586 3.1586 3.2725 3.2725 3.2725 3.2725 3.9329 3.9329 3.9329 3.9329 4.3563 4.3563 4.3564 4.3564 4.5828 4.5828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2752 0.2752 0.2751 0.2751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1678 0.0818 ( 5404 PWs) bands (ev): -74.4569 -74.4569 -74.4501 -74.4501 -44.2346 -44.2346 -44.2043 -44.2043 -43.0462 -43.0462 -43.0177 -43.0177 -42.9990 -42.9990 -42.9958 -42.9958 0.4576 0.4576 2.9475 2.9475 3.0723 3.0723 3.4729 3.4729 3.6093 3.6093 3.7076 3.7076 3.7782 3.7782 3.8474 3.8474 4.0649 4.0649 4.4926 4.4926 4.5147 4.5147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1678 0.2727 ( 5429 PWs) bands (ev): -74.4593 -74.4593 -74.4524 -74.4524 -44.2309 -44.2309 -44.2082 -44.2082 -43.0416 -43.0416 -43.0178 -43.0178 -43.0031 -43.0031 -42.9964 -42.9964 0.9698 0.9698 3.0085 3.0085 3.1110 3.1110 3.3202 3.3202 3.4446 3.4446 3.5634 3.5634 3.9026 3.9026 3.9746 3.9746 4.1809 4.1809 4.3965 4.3965 4.5201 4.5201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7793 0.7793 0.0174 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1678 0.4636 ( 5442 PWs) bands (ev): -74.4579 -74.4579 -74.4557 -74.4557 -44.2243 -44.2243 -44.2150 -44.2150 -43.0339 -43.0339 -43.0217 -43.0217 -43.0053 -43.0053 -42.9984 -42.9984 1.9587 1.9587 2.9878 2.9878 3.1646 3.1646 3.2072 3.2072 3.2456 3.2456 3.4196 3.4196 3.9205 3.9205 4.0398 4.0398 4.2544 4.2544 4.4464 4.4464 4.4817 4.4817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4855 0.4855 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1678-0.4909 ( 5450 PWs) bands (ev): -74.4584 -74.4584 -74.4567 -74.4567 -44.2232 -44.2232 -44.2161 -44.2161 -43.0329 -43.0329 -43.0226 -43.0226 -43.0054 -43.0054 -42.9986 -42.9986 2.1234 2.1234 2.9386 2.9386 3.1409 3.1409 3.1898 3.1898 3.2485 3.2485 3.4001 3.4001 3.9142 3.9142 4.0155 4.0155 4.2819 4.2819 4.4403 4.4403 4.4951 4.4951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6010 0.6010 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1678-0.3000 ( 5434 PWs) bands (ev): -74.4593 -74.4593 -74.4532 -74.4532 -44.2301 -44.2301 -44.2090 -44.2090 -43.0407 -43.0407 -43.0181 -43.0181 -43.0037 -43.0037 -42.9967 -42.9967 1.0855 1.0855 3.0142 3.0142 3.1213 3.1213 3.3036 3.3036 3.4080 3.4080 3.5428 3.5428 3.9149 3.9149 4.0045 4.0045 4.1846 4.1846 4.3881 4.3881 4.5196 4.5196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5879 0.5879 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1678-0.1091 ( 5413 PWs) bands (ev): -74.4580 -74.4580 -74.4507 -74.4507 -44.2343 -44.2343 -44.2046 -44.2046 -43.0458 -43.0458 -43.0177 -43.0177 -42.9995 -42.9995 -42.9957 -42.9957 0.4975 0.4975 2.9542 2.9542 3.0705 3.0705 3.4468 3.4468 3.6051 3.6051 3.6904 3.6904 3.7830 3.7830 3.8517 3.8517 4.0863 4.0863 4.4788 4.4788 4.5145 4.5145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9933 0.9933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3355 0.1636 ( 5428 PWs) bands (ev): -74.4579 -74.4579 -74.4533 -74.4533 -44.2316 -44.2316 -44.2076 -44.2076 -43.0430 -43.0430 -43.0183 -43.0183 -43.0029 -43.0029 -42.9950 -42.9950 1.1914 1.1914 3.0518 3.0518 3.0672 3.0672 3.3849 3.3849 3.5562 3.5562 3.6236 3.6236 3.8210 3.8210 3.8893 3.8893 4.1808 4.1808 4.3680 4.3680 4.5115 4.5115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9033 0.9033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3355 0.3546 ( 5444 PWs) bands (ev): -74.4587 -74.4587 -74.4551 -74.4551 -44.2276 -44.2276 -44.2119 -44.2119 -43.0386 -43.0386 -43.0184 -43.0184 -43.0070 -43.0070 -42.9954 -42.9954 1.8314 1.8314 3.0315 3.0315 3.1749 3.1749 3.2708 3.2708 3.3671 3.3671 3.6165 3.6165 3.9234 3.9234 4.0131 4.0131 4.1772 4.1772 4.3629 4.3629 4.5368 4.5368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4331 0.4331 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3355 0.5455 ( 5438 PWs) bands (ev): -74.4565 -74.4565 -74.4562 -74.4562 -44.2229 -44.2229 -44.2166 -44.2166 -43.0342 -43.0342 -43.0216 -43.0216 -43.0070 -43.0070 -42.9966 -42.9966 2.6434 2.6434 2.9393 2.9393 3.1005 3.1005 3.1425 3.1425 3.3310 3.3310 3.6298 3.6298 3.9131 3.9131 4.0789 4.0789 4.2706 4.2706 4.3559 4.3559 4.7873 4.7873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6197 0.6197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3355-0.4091 ( 5438 PWs) bands (ev): -74.4578 -74.4578 -74.4550 -74.4550 -44.2261 -44.2261 -44.2134 -44.2134 -43.0370 -43.0370 -43.0193 -43.0193 -43.0073 -43.0073 -42.9958 -42.9958 2.0735 2.0735 3.0353 3.0353 3.1767 3.1767 3.2339 3.2339 3.3304 3.3304 3.6120 3.6120 3.9437 3.9437 4.0772 4.0772 4.1467 4.1467 4.4232 4.4232 4.5252 4.5252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1464 0.1464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3355-0.2182 ( 5428 PWs) bands (ev): -74.4579 -74.4579 -74.4532 -74.4532 -44.2307 -44.2307 -44.2086 -44.2086 -43.0420 -43.0420 -43.0181 -43.0181 -43.0043 -43.0043 -42.9948 -42.9948 1.3325 1.3325 3.0478 3.0478 3.0897 3.0897 3.3591 3.3591 3.5146 3.5146 3.6408 3.6408 3.8376 3.8376 3.9000 3.9000 4.2093 4.2093 4.3395 4.3395 4.5323 4.5323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.8106 0.8106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3355-0.0273 ( 5415 PWs) bands (ev): -74.4567 -74.4567 -74.4521 -74.4521 -44.2328 -44.2328 -44.2064 -44.2064 -43.0442 -43.0442 -43.0189 -43.0189 -43.0002 -43.0002 -42.9956 -42.9956 1.0114 1.0114 3.0213 3.0213 3.0840 3.0840 3.4466 3.4466 3.5062 3.5062 3.6481 3.6481 3.8186 3.8186 3.9287 3.9287 4.1344 4.1344 4.4124 4.4124 4.4697 4.4697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3410 0.3410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5033 0.2455 ( 5439 PWs) bands (ev): -74.4587 -74.4587 -74.4541 -74.4541 -44.2284 -44.2284 -44.2111 -44.2111 -43.0400 -43.0400 -43.0182 -43.0182 -43.0070 -43.0070 -42.9942 -42.9942 2.0820 2.0820 3.0893 3.0893 3.1007 3.1007 3.3101 3.3101 3.6078 3.6078 3.7132 3.7132 3.8713 3.8713 3.9761 3.9761 4.1883 4.1883 4.2451 4.2451 4.5731 4.5731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9724 0.9724 0.0156 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5033 0.4364 ( 5431 PWs) bands (ev): -74.4565 -74.4565 -74.4549 -74.4549 -44.2266 -44.2266 -44.2129 -44.2129 -43.0381 -43.0381 -43.0195 -43.0195 -43.0069 -43.0069 -42.9949 -42.9949 2.4020 2.4020 3.0449 3.0449 3.1742 3.1742 3.2639 3.2639 3.4243 3.4243 3.8529 3.8529 3.9373 3.9373 4.0343 4.0343 4.1712 4.1712 4.3427 4.3427 4.8276 4.8276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9927 0.9927 0.2154 0.2154 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5033 0.6273 ( 5441 PWs) bands (ev): -74.4574 -74.4574 -74.4558 -74.4558 -44.2262 -44.2262 -44.2134 -44.2134 -43.0375 -43.0375 -43.0206 -43.0206 -43.0060 -43.0060 -42.9954 -42.9954 2.4931 2.4931 3.0366 3.0366 3.1494 3.1494 3.2551 3.2551 3.4000 3.4000 3.8081 3.8081 3.9240 3.9240 4.0981 4.0981 4.1837 4.1837 4.3003 4.3003 4.8939 4.8939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.4224 0.4224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5033-0.3273 ( 5440 PWs) bands (ev): -74.4585 -74.4585 -74.4545 -74.4545 -44.2276 -44.2276 -44.2119 -44.2119 -43.0393 -43.0393 -43.0182 -43.0182 -43.0077 -43.0077 -42.9943 -42.9943 2.2212 2.2212 3.0642 3.0642 3.1464 3.1464 3.2671 3.2671 3.5549 3.5549 3.8001 3.8001 3.9173 3.9173 3.9951 3.9951 4.1523 4.1523 4.2996 4.2996 4.6000 4.6000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5444 0.5444 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5033-0.1364 ( 5432 PWs) bands (ev): -74.4579 -74.4579 -74.4537 -74.4537 -44.2292 -44.2292 -44.2102 -44.2102 -43.0407 -43.0407 -43.0193 -43.0193 -43.0047 -43.0047 -42.9947 -42.9947 1.9324 1.9324 3.0403 3.0403 3.1414 3.1414 3.3823 3.3823 3.4890 3.4890 3.6765 3.6765 3.8714 3.8714 3.9774 3.9774 4.2150 4.2150 4.2623 4.2623 4.5343 4.5343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9722 0.9722 0.0142 0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5033 0.0545 ( 5434 PWs) bands (ev): -74.4574 -74.4574 -74.4546 -74.4546 -44.2296 -44.2296 -44.2099 -44.2099 -43.0409 -43.0409 -43.0199 -43.0199 -43.0033 -43.0033 -42.9952 -42.9952 1.8700 1.8700 3.0183 3.0183 3.1647 3.1647 3.4155 3.4155 3.4490 3.4490 3.6128 3.6128 3.8652 3.8652 4.0146 4.0146 4.2135 4.2135 4.2916 4.2916 4.4999 4.4999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9822 0.9822 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0880 0.0818 ( 5404 PWs) bands (ev): -74.4569 -74.4569 -74.4501 -74.4501 -44.2346 -44.2346 -44.2043 -44.2043 -43.0462 -43.0462 -43.0177 -43.0177 -42.9990 -42.9990 -42.9958 -42.9958 0.4576 0.4576 2.9475 2.9475 3.0723 3.0723 3.4729 3.4729 3.6093 3.6093 3.7076 3.7076 3.7782 3.7782 3.8474 3.8474 4.0649 4.0649 4.4926 4.4926 4.5147 4.5147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0880 0.2727 ( 5429 PWs) bands (ev): -74.4593 -74.4593 -74.4524 -74.4524 -44.2309 -44.2309 -44.2082 -44.2082 -43.0416 -43.0416 -43.0178 -43.0178 -43.0031 -43.0031 -42.9964 -42.9964 0.9698 0.9698 3.0085 3.0085 3.1110 3.1110 3.3202 3.3202 3.4446 3.4446 3.5634 3.5634 3.9026 3.9026 3.9746 3.9746 4.1809 4.1809 4.3965 4.3965 4.5201 4.5201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7793 0.7793 0.0174 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0880 0.4636 ( 5442 PWs) bands (ev): -74.4579 -74.4579 -74.4557 -74.4557 -44.2243 -44.2243 -44.2150 -44.2150 -43.0339 -43.0339 -43.0217 -43.0217 -43.0053 -43.0053 -42.9984 -42.9984 1.9587 1.9587 2.9878 2.9878 3.1646 3.1646 3.2072 3.2072 3.2456 3.2456 3.4196 3.4196 3.9205 3.9205 4.0399 4.0399 4.2544 4.2544 4.4464 4.4464 4.4817 4.4817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4855 0.4855 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0880-0.4909 ( 5450 PWs) bands (ev): -74.4584 -74.4584 -74.4567 -74.4567 -44.2232 -44.2232 -44.2161 -44.2161 -43.0329 -43.0329 -43.0226 -43.0226 -43.0054 -43.0054 -42.9986 -42.9986 2.1234 2.1234 2.9386 2.9386 3.1409 3.1409 3.1897 3.1897 3.2485 3.2485 3.4001 3.4001 3.9142 3.9142 4.0155 4.0155 4.2819 4.2819 4.4403 4.4403 4.4951 4.4951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6010 0.6010 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0880-0.3000 ( 5434 PWs) bands (ev): -74.4593 -74.4593 -74.4532 -74.4532 -44.2301 -44.2301 -44.2090 -44.2090 -43.0407 -43.0407 -43.0181 -43.0181 -43.0037 -43.0037 -42.9967 -42.9967 1.0855 1.0855 3.0142 3.0142 3.1213 3.1213 3.3036 3.3036 3.4080 3.4080 3.5428 3.5428 3.9149 3.9149 4.0045 4.0045 4.1846 4.1846 4.3881 4.3881 4.5196 4.5196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5879 0.5879 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0880-0.1091 ( 5413 PWs) bands (ev): -74.4580 -74.4580 -74.4507 -74.4507 -44.2343 -44.2343 -44.2046 -44.2046 -43.0458 -43.0458 -43.0177 -43.0177 -42.9995 -42.9995 -42.9958 -42.9958 0.4975 0.4975 2.9542 2.9542 3.0705 3.0705 3.4469 3.4469 3.6051 3.6051 3.6904 3.6904 3.7830 3.7830 3.8517 3.8517 4.0863 4.0863 4.4788 4.4788 4.5145 4.5145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9933 0.9933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2557 0.1636 ( 5413 PWs) bands (ev): -74.4563 -74.4563 -74.4521 -74.4521 -44.2328 -44.2328 -44.2063 -44.2063 -43.0443 -43.0443 -43.0189 -43.0189 -43.0001 -43.0001 -42.9957 -42.9957 1.0063 1.0063 3.0208 3.0208 3.0864 3.0864 3.4547 3.4547 3.4956 3.4956 3.6506 3.6506 3.8160 3.8160 3.9334 3.9334 4.1334 4.1334 4.4130 4.4130 4.4718 4.4718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.2688 0.2688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2557 0.3546 ( 5432 PWs) bands (ev): -74.4575 -74.4575 -74.4544 -74.4544 -44.2279 -44.2279 -44.2114 -44.2114 -43.0380 -43.0380 -43.0194 -43.0194 -43.0045 -43.0045 -42.9974 -42.9974 1.6842 1.6842 2.9836 2.9836 3.2091 3.2091 3.2859 3.2859 3.3112 3.3112 3.5139 3.5139 4.0091 4.0091 4.0981 4.0981 4.1583 4.1583 4.3484 4.3484 4.5781 4.5781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2557 0.5455 ( 5435 PWs) bands (ev): -74.4563 -74.4563 -74.4561 -74.4561 -44.2208 -44.2208 -44.2186 -44.2186 -43.0306 -43.0306 -43.0240 -43.0240 -43.0055 -43.0055 -42.9994 -42.9994 2.6256 2.6256 2.8394 2.8394 3.0810 3.0810 3.0998 3.0998 3.3775 3.3775 3.4282 3.4282 4.0244 4.0244 4.0415 4.0415 4.4075 4.4075 4.4657 4.4657 4.6471 4.6471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2557-0.4091 ( 5437 PWs) bands (ev): -74.4576 -74.4576 -74.4552 -74.4552 -44.2260 -44.2260 -44.2133 -44.2133 -43.0358 -43.0358 -43.0204 -43.0204 -43.0052 -43.0052 -42.9981 -42.9981 1.9469 1.9469 2.9811 2.9811 3.2124 3.2124 3.2255 3.2255 3.2859 3.2859 3.4902 3.4902 4.0224 4.0224 4.1121 4.1121 4.1957 4.1957 4.3857 4.3857 4.5739 4.5739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2557-0.2182 ( 5424 PWs) bands (ev): -74.4574 -74.4574 -74.4531 -74.4531 -44.2317 -44.2317 -44.2075 -44.2075 -43.0429 -43.0429 -43.0188 -43.0188 -43.0015 -43.0015 -42.9960 -42.9960 1.1537 1.1537 3.0059 3.0059 3.1132 3.1132 3.4131 3.4131 3.4629 3.4629 3.5871 3.5871 3.8765 3.8765 3.9675 3.9675 4.1534 4.1534 4.3818 4.3818 4.5031 4.5031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9601 0.9601 0.0289 0.0289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2557-0.0273 ( 5386 PWs) bands (ev): -74.4532 -74.4532 -74.4503 -74.4503 -44.2342 -44.2342 -44.2048 -44.2048 -43.0461 -43.0461 -43.0192 -43.0192 -42.9976 -42.9976 -42.9958 -42.9958 0.8186 0.8186 3.0386 3.0386 3.0629 3.0629 3.5114 3.5114 3.5242 3.5242 3.7574 3.7574 3.8313 3.8313 3.8572 3.8572 4.0554 4.0554 4.3909 4.3909 4.4926 4.4926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.9900 0.9900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4235 0.2455 ( 5433 PWs) bands (ev): -74.4572 -74.4572 -74.4546 -74.4546 -44.2295 -44.2295 -44.2100 -44.2100 -43.0408 -43.0408 -43.0198 -43.0198 -43.0037 -43.0037 -42.9951 -42.9951 1.8851 1.8851 3.0255 3.0255 3.1580 3.1580 3.4112 3.4112 3.4504 3.4504 3.6311 3.6311 3.8685 3.8685 4.0038 4.0038 4.2159 4.2159 4.2853 4.2853 4.5077 4.5077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9775 0.9775 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4235 0.4364 ( 5439 PWs) bands (ev): -74.4573 -74.4573 -74.4555 -74.4555 -44.2247 -44.2247 -44.2147 -44.2147 -43.0350 -43.0350 -43.0204 -43.0204 -43.0070 -43.0070 -42.9972 -42.9972 2.4385 2.4385 2.9892 2.9892 3.1563 3.1563 3.1839 3.1839 3.3386 3.3386 3.6943 3.6943 4.0781 4.0781 4.1556 4.1556 4.1933 4.1933 4.4057 4.4057 4.7154 4.7154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4235 0.6273 ( 5435 PWs) bands (ev): -74.4568 -74.4568 -74.4551 -74.4551 -44.2226 -44.2226 -44.2168 -44.2168 -43.0328 -43.0328 -43.0218 -43.0218 -43.0070 -43.0070 -42.9980 -42.9980 2.6540 2.6540 2.9898 2.9898 3.0520 3.0520 3.1077 3.1077 3.4041 3.4041 3.6570 3.6570 4.0871 4.0871 4.1853 4.1853 4.2750 4.2750 4.4547 4.4547 4.9100 4.9100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4235-0.3273 ( 5439 PWs) bands (ev): -74.4567 -74.4567 -74.4561 -74.4561 -44.2276 -44.2276 -44.2118 -44.2118 -43.0385 -43.0385 -43.0194 -43.0194 -43.0057 -43.0057 -42.9958 -42.9958 2.1107 2.1107 2.9999 2.9999 3.2001 3.2001 3.3144 3.3144 3.3552 3.3552 3.6810 3.6810 3.9848 3.9848 4.0504 4.0504 4.2049 4.2049 4.2774 4.2774 4.6076 4.6076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0083 0.0083 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4235-0.1364 ( 5420 PWs) bands (ev): -74.4561 -74.4561 -74.4535 -74.4535 -44.2313 -44.2313 -44.2082 -44.2082 -43.0431 -43.0431 -43.0207 -43.0207 -43.0006 -43.0006 -42.9949 -42.9949 1.6661 1.6661 3.0405 3.0405 3.1436 3.1436 3.4678 3.4678 3.5446 3.5446 3.6187 3.6187 3.7950 3.7950 3.9314 3.9314 4.2251 4.2251 4.3390 4.3390 4.3644 4.3644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2987 0.2987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4235 0.0545 ( 5432 PWs) bands (ev): -74.4575 -74.4575 -74.4544 -74.4544 -44.2320 -44.2320 -44.2075 -44.2075 -43.0440 -43.0440 -43.0211 -43.0211 -42.9989 -42.9989 -42.9953 -42.9953 1.5784 1.5784 3.0261 3.0261 3.1654 3.1654 3.4572 3.4572 3.4987 3.4987 3.6947 3.6947 3.7941 3.7941 3.9038 3.9038 4.2232 4.2232 4.2461 4.2461 4.3856 4.3856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7633 0.7633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5912 0.3273 ( 5429 PWs) bands (ev): -74.4563 -74.4563 -74.4548 -74.4548 -44.2269 -44.2269 -44.2126 -44.2126 -43.0384 -43.0384 -43.0191 -43.0191 -43.0072 -43.0072 -42.9947 -42.9947 2.3606 2.3606 3.0499 3.0499 3.1768 3.1768 3.2599 3.2599 3.4520 3.4520 3.8607 3.8607 3.9384 3.9384 4.0169 4.0169 4.1643 4.1643 4.3478 4.3478 4.7384 4.7384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9871 0.9871 0.2018 0.2018 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5912 0.5182 ( 5436 PWs) bands (ev): -74.4566 -74.4566 -74.4557 -74.4557 -44.2253 -44.2253 -44.2141 -44.2141 -43.0356 -43.0356 -43.0202 -43.0202 -43.0066 -43.0066 -42.9971 -42.9971 2.3575 2.3575 2.9857 2.9857 3.1800 3.1800 3.2076 3.2076 3.3367 3.3367 3.6750 3.6750 4.0837 4.0837 4.1374 4.1374 4.1903 4.1903 4.3550 4.3550 4.6891 4.6891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.5912 0.7091 ( 5441 PWs) bands (ev): -74.4569 -74.4569 -74.4563 -74.4563 -44.2258 -44.2258 -44.2136 -44.2136 -43.0367 -43.0367 -43.0194 -43.0194 -43.0074 -43.0074 -42.9961 -42.9961 2.3566 2.3566 3.0025 3.0025 3.1988 3.1988 3.2492 3.2492 3.3019 3.3019 3.7559 3.7559 4.0317 4.0317 4.0924 4.0924 4.1907 4.1907 4.3834 4.3834 4.6780 4.6780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1429 0.5912-0.2455 ( 5444 PWs) bands (ev): -74.4579 -74.4579 -74.4559 -74.4559 -44.2277 -44.2277 -44.2119 -44.2119 -43.0396 -43.0396 -43.0202 -43.0202 -43.0056 -43.0056 -42.9942 -42.9942 2.3638 2.3638 3.0611 3.0611 3.1500 3.1500 3.3136 3.3136 3.5853 3.5853 3.8047 3.8047 3.8701 3.8701 3.9418 3.9418 4.1599 4.1599 4.2776 4.2776 4.7277 4.7277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9746 0.9746 0.1651 0.1651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5912-0.0545 ( 5458 PWs) bands (ev): -74.4590 -74.4590 -74.4574 -74.4574 -44.2289 -44.2289 -44.2109 -44.2109 -43.0411 -43.0411 -43.0228 -43.0228 -43.0013 -43.0013 -42.9945 -42.9945 2.3791 2.3791 3.0075 3.0075 3.2257 3.2257 3.4700 3.4700 3.5648 3.5648 3.6504 3.6504 3.7473 3.7473 3.9315 3.9315 4.1075 4.1075 4.2504 4.2504 4.6143 4.6143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2971 0.2971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5912 0.1364 ( 5452 PWs) bands (ev): -74.4581 -74.4581 -74.4571 -74.4571 -44.2285 -44.2285 -44.2112 -44.2112 -43.0407 -43.0407 -43.0219 -43.0219 -43.0028 -43.0028 -42.9941 -42.9941 2.3733 2.3733 3.0320 3.0320 3.1956 3.1956 3.4110 3.4110 3.6171 3.6171 3.7017 3.7017 3.7979 3.7979 3.8733 3.8733 4.1807 4.1807 4.2191 4.2191 4.6433 4.6433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9682 0.9682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4153-0.1636 ( 5441 PWs) bands (ev): -74.4587 -74.4587 -74.4547 -74.4547 -44.2283 -44.2283 -44.2111 -44.2111 -43.0393 -43.0393 -43.0182 -43.0182 -43.0067 -43.0067 -42.9952 -42.9952 1.7176 1.7176 3.0315 3.0315 3.1591 3.1591 3.2913 3.2913 3.3977 3.3977 3.6233 3.6233 3.9126 3.9126 3.9810 3.9810 4.1975 4.1975 4.3382 4.3382 4.5413 4.5413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6281 0.6281 0.0110 0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4153 0.0273 ( 5433 PWs) bands (ev): -74.4577 -74.4577 -74.4544 -74.4544 -44.2288 -44.2288 -44.2105 -44.2105 -43.0391 -43.0391 -43.0191 -43.0191 -43.0041 -43.0041 -42.9969 -42.9969 1.5662 1.5662 2.9877 2.9877 3.1891 3.1891 3.3161 3.3161 3.3401 3.3401 3.5266 3.5266 3.9892 3.9892 4.0584 4.0584 4.1653 4.1653 4.3457 4.3457 4.5674 4.5674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4153 0.2182 ( 5450 PWs) bands (ev): -74.4597 -74.4597 -74.4553 -74.4553 -44.2279 -44.2279 -44.2116 -44.2116 -43.0394 -43.0394 -43.0180 -43.0180 -43.0076 -43.0076 -42.9945 -42.9945 1.8329 1.8329 3.0572 3.0572 3.1460 3.1460 3.2803 3.2803 3.4452 3.4452 3.6711 3.6711 3.8637 3.8637 3.9433 3.9433 4.1888 4.1888 4.3461 4.3461 4.5171 4.5171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9840 0.9840 0.1507 0.1507 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4153-0.7364 ( 5447 PWs) bands (ev): -74.4584 -74.4584 -74.4562 -74.4562 -44.2261 -44.2261 -44.2135 -44.2135 -43.0387 -43.0387 -43.0212 -43.0212 -43.0058 -43.0058 -42.9938 -42.9938 2.3921 2.3921 3.0562 3.0562 3.2174 3.2174 3.2720 3.2720 3.5478 3.5478 3.7293 3.7293 3.7956 3.7956 3.9778 3.9778 4.0859 4.0859 4.2731 4.2731 4.6559 4.6559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0138 0.0138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4153-0.5455 ( 5444 PWs) bands (ev): -74.4575 -74.4575 -74.4564 -74.4564 -44.2254 -44.2254 -44.2144 -44.2144 -43.0380 -43.0380 -43.0234 -43.0234 -43.0038 -43.0038 -42.9942 -42.9942 2.7408 2.7408 2.9701 2.9701 3.2272 3.2272 3.2668 3.2668 3.5027 3.5027 3.7776 3.7776 3.8389 3.8389 4.0030 4.0030 4.0873 4.0873 4.1383 4.1383 5.1429 5.1429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4153-0.3546 ( 5445 PWs) bands (ev): -74.4590 -74.4590 -74.4552 -74.4552 -44.2266 -44.2266 -44.2130 -44.2130 -43.0390 -43.0390 -43.0199 -43.0199 -43.0068 -43.0068 -42.9937 -42.9937 2.2200 2.2200 3.0681 3.0681 3.1988 3.1988 3.2712 3.2712 3.5572 3.5572 3.7204 3.7204 3.7831 3.7831 3.9477 3.9477 4.1208 4.1208 4.3242 4.3242 4.5565 4.5565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1139 0.1139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2476-0.0818 ( 5423 PWs) bands (ev): -74.4589 -74.4589 -74.4517 -74.4517 -44.2317 -44.2317 -44.2074 -44.2074 -43.0425 -43.0425 -43.0177 -43.0177 -43.0025 -43.0025 -42.9962 -42.9962 0.8642 0.8642 3.0034 3.0034 3.0986 3.0986 3.3380 3.3380 3.4811 3.4811 3.5837 3.5837 3.8890 3.8890 3.9433 3.9433 4.1772 4.1772 4.4080 4.4080 4.5212 4.5212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9057 0.9057 0.1508 0.1508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2476 0.1091 ( 5428 PWs) bands (ev): -74.4592 -74.4592 -74.4523 -74.4523 -44.2315 -44.2315 -44.2076 -44.2076 -43.0424 -43.0424 -43.0176 -43.0176 -43.0033 -43.0033 -42.9958 -42.9958 0.9022 0.9022 3.0136 3.0136 3.0983 3.0983 3.3285 3.3285 3.4932 3.4932 3.5972 3.5972 3.8647 3.8647 3.9215 3.9215 4.1907 4.1907 4.3969 4.3969 4.5189 4.5189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9828 0.9828 0.4670 0.4670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2476 0.3000 ( 5453 PWs) bands (ev): -74.4612 -74.4612 -74.4547 -74.4547 -44.2283 -44.2283 -44.2111 -44.2111 -43.0399 -43.0399 -43.0174 -43.0174 -43.0078 -43.0078 -42.9942 -42.9942 1.4531 1.4531 3.0933 3.0933 3.1588 3.1588 3.2759 3.2759 3.4736 3.4736 3.6389 3.6389 3.7383 3.7383 3.8765 3.8765 4.2563 4.2563 4.3183 4.3183 4.4759 4.4759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9601 0.9601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2476-0.6546 ( 5449 PWs) bands (ev): -74.4589 -74.4589 -74.4559 -74.4559 -44.2233 -44.2233 -44.2163 -44.2163 -43.0361 -43.0361 -43.0220 -43.0220 -43.0065 -43.0065 -42.9947 -42.9947 2.3659 2.3659 3.0224 3.0224 3.1647 3.1647 3.2703 3.2703 3.3663 3.3663 3.5798 3.5798 3.8164 3.8164 3.9791 3.9791 4.1635 4.1635 4.3278 4.3278 4.5445 4.5445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0126 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2476-0.4636 ( 5442 PWs) bands (ev): -74.4583 -74.4583 -74.4554 -74.4554 -44.2240 -44.2240 -44.2156 -44.2156 -43.0366 -43.0366 -43.0214 -43.0214 -43.0068 -43.0068 -42.9945 -42.9945 2.2294 2.2294 3.0877 3.0877 3.1537 3.1537 3.2750 3.2750 3.3699 3.3699 3.5749 3.5749 3.8092 3.8092 3.9949 3.9949 4.1524 4.1524 4.3525 4.3525 4.5010 4.5010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2476-0.2727 ( 5453 PWs) bands (ev): -74.4611 -74.4611 -74.4549 -74.4549 -44.2289 -44.2289 -44.2104 -44.2104 -43.0404 -43.0404 -43.0171 -43.0171 -43.0075 -43.0075 -42.9943 -42.9943 1.3461 1.3461 3.0883 3.0883 3.1358 3.1358 3.2801 3.2801 3.4932 3.4932 3.6619 3.6619 3.7271 3.7271 3.8583 3.8583 4.2750 4.2750 4.3066 4.3066 4.4868 4.4868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9892 0.9892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0798-0.0000 ( 5409 PWs) bands (ev): -74.4587 -74.4587 -74.4493 -74.4493 -44.2341 -44.2341 -44.2047 -44.2047 -43.0454 -43.0454 -43.0173 -43.0173 -42.9994 -42.9994 -42.9965 -42.9965 0.4066 0.4066 2.9366 2.9366 3.0826 3.0826 3.4143 3.4143 3.5838 3.5838 3.6293 3.6293 3.8213 3.8213 3.9210 3.9210 4.0991 4.0991 4.4829 4.4829 4.5336 4.5336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.4772 0.4772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0798 0.1909 ( 5427 PWs) bands (ev): -74.4598 -74.4598 -74.4516 -74.4516 -44.2323 -44.2323 -44.2068 -44.2068 -43.0434 -43.0434 -43.0169 -43.0169 -43.0034 -43.0034 -42.9952 -42.9952 0.6857 0.6857 3.0058 3.0058 3.0810 3.0810 3.3287 3.3287 3.5723 3.5723 3.6748 3.6748 3.7567 3.7567 3.8578 3.8578 4.2137 4.2137 4.4149 4.4149 4.5115 4.5115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9896 0.9896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0798 0.3818 ( 5443 PWs) bands (ev): -74.4588 -74.4588 -74.4552 -74.4552 -44.2270 -44.2270 -44.2123 -44.2123 -43.0379 -43.0379 -43.0187 -43.0187 -43.0068 -43.0068 -42.9957 -42.9957 1.4889 1.4889 3.1034 3.1034 3.1483 3.1483 3.2432 3.2432 3.3828 3.3828 3.4820 3.4820 3.8203 3.8203 4.0112 4.0112 4.1998 4.1998 4.4119 4.4119 4.4532 4.4532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0798-0.5727 ( 5464 PWs) bands (ev): -74.4587 -74.4587 -74.4587 -74.4587 -44.2198 -44.2198 -44.2197 -44.2197 -43.0332 -43.0332 -43.0230 -43.0230 -43.0067 -43.0067 -42.9967 -42.9967 2.5922 2.5922 2.5963 2.5963 3.1937 3.1937 3.1980 3.1980 3.3338 3.3338 3.3500 3.3500 3.8915 3.8915 3.8967 3.8967 4.3091 4.3091 4.3326 4.3326 4.6060 4.6060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8883 0.8883 0.8442 0.8442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1759 0.1636 ( 5428 PWs) bands (ev): -74.4579 -74.4579 -74.4533 -74.4533 -44.2316 -44.2316 -44.2076 -44.2076 -43.0430 -43.0430 -43.0183 -43.0183 -43.0029 -43.0029 -42.9950 -42.9950 1.1914 1.1914 3.0518 3.0518 3.0672 3.0672 3.3849 3.3849 3.5562 3.5562 3.6236 3.6236 3.8210 3.8210 3.8894 3.8894 4.1808 4.1808 4.3680 4.3680 4.5115 4.5115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9032 0.9032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1759 0.3546 ( 5444 PWs) bands (ev): -74.4587 -74.4587 -74.4551 -74.4551 -44.2276 -44.2276 -44.2119 -44.2119 -43.0386 -43.0386 -43.0184 -43.0184 -43.0070 -43.0070 -42.9954 -42.9954 1.8314 1.8314 3.0315 3.0315 3.1749 3.1749 3.2708 3.2708 3.3671 3.3671 3.6165 3.6165 3.9234 3.9234 4.0131 4.0131 4.1772 4.1772 4.3629 4.3629 4.5368 4.5368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4331 0.4331 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1759 0.5455 ( 5438 PWs) bands (ev): -74.4565 -74.4565 -74.4562 -74.4562 -44.2229 -44.2229 -44.2166 -44.2166 -43.0342 -43.0342 -43.0216 -43.0216 -43.0070 -43.0070 -42.9966 -42.9966 2.6434 2.6434 2.9393 2.9393 3.1005 3.1005 3.1425 3.1425 3.3310 3.3310 3.6298 3.6298 3.9131 3.9131 4.0789 4.0789 4.2707 4.2707 4.3559 4.3559 4.7873 4.7873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6197 0.6197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1759-0.4091 ( 5438 PWs) bands (ev): -74.4578 -74.4578 -74.4550 -74.4550 -44.2261 -44.2261 -44.2134 -44.2134 -43.0371 -43.0371 -43.0193 -43.0193 -43.0073 -43.0073 -42.9958 -42.9958 2.0735 2.0735 3.0353 3.0353 3.1767 3.1767 3.2339 3.2339 3.3304 3.3304 3.6120 3.6120 3.9437 3.9437 4.0772 4.0772 4.1467 4.1467 4.4232 4.4232 4.5252 4.5252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1464 0.1464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1759-0.2182 ( 5428 PWs) bands (ev): -74.4579 -74.4579 -74.4532 -74.4532 -44.2307 -44.2307 -44.2086 -44.2086 -43.0420 -43.0420 -43.0181 -43.0181 -43.0043 -43.0043 -42.9948 -42.9948 1.3325 1.3325 3.0478 3.0478 3.0897 3.0897 3.3591 3.3591 3.5146 3.5146 3.6408 3.6408 3.8376 3.8376 3.9000 3.9000 4.2093 4.2093 4.3395 4.3395 4.5323 4.5323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.8105 0.8105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1759-0.0273 ( 5415 PWs) bands (ev): -74.4567 -74.4567 -74.4521 -74.4521 -44.2328 -44.2328 -44.2064 -44.2064 -43.0442 -43.0442 -43.0189 -43.0189 -43.0002 -43.0002 -42.9957 -42.9957 1.0114 1.0114 3.0213 3.0213 3.0840 3.0840 3.4467 3.4467 3.5062 3.5062 3.6481 3.6481 3.8186 3.8186 3.9287 3.9287 4.1344 4.1344 4.4124 4.4124 4.4697 4.4697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3409 0.3409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3437 0.2455 ( 5433 PWs) bands (ev): -74.4572 -74.4572 -74.4546 -74.4546 -44.2295 -44.2295 -44.2100 -44.2100 -43.0409 -43.0409 -43.0198 -43.0198 -43.0037 -43.0037 -42.9951 -42.9951 1.8851 1.8851 3.0255 3.0255 3.1580 3.1580 3.4112 3.4112 3.4504 3.4504 3.6311 3.6311 3.8685 3.8685 4.0038 4.0038 4.2159 4.2159 4.2853 4.2853 4.5077 4.5077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9774 0.9774 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3437 0.4364 ( 5439 PWs) bands (ev): -74.4573 -74.4573 -74.4555 -74.4555 -44.2247 -44.2247 -44.2147 -44.2147 -43.0350 -43.0350 -43.0204 -43.0204 -43.0070 -43.0070 -42.9972 -42.9972 2.4385 2.4385 2.9892 2.9892 3.1563 3.1563 3.1839 3.1839 3.3386 3.3386 3.6943 3.6943 4.0782 4.0782 4.1556 4.1556 4.1933 4.1933 4.4057 4.4057 4.7154 4.7154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.3437 0.6273 ( 5435 PWs) bands (ev): -74.4568 -74.4568 -74.4551 -74.4551 -44.2226 -44.2226 -44.2168 -44.2168 -43.0328 -43.0328 -43.0218 -43.0218 -43.0070 -43.0070 -42.9980 -42.9980 2.6540 2.6540 2.9898 2.9898 3.0520 3.0520 3.1077 3.1077 3.4041 3.4041 3.6570 3.6570 4.0871 4.0871 4.1853 4.1853 4.2750 4.2750 4.4547 4.4547 4.9100 4.9100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.3437-0.3273 ( 5439 PWs) bands (ev): -74.4567 -74.4567 -74.4561 -74.4561 -44.2276 -44.2276 -44.2118 -44.2118 -43.0386 -43.0386 -43.0194 -43.0194 -43.0057 -43.0057 -42.9958 -42.9958 2.1107 2.1107 2.9999 2.9999 3.2001 3.2001 3.3144 3.3144 3.3552 3.3552 3.6810 3.6810 3.9848 3.9848 4.0504 4.0504 4.2049 4.2049 4.2774 4.2774 4.6076 4.6076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0083 0.0083 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3437-0.1364 ( 5420 PWs) bands (ev): -74.4561 -74.4561 -74.4535 -74.4535 -44.2313 -44.2313 -44.2082 -44.2082 -43.0431 -43.0431 -43.0207 -43.0207 -43.0006 -43.0006 -42.9949 -42.9949 1.6661 1.6661 3.0405 3.0405 3.1436 3.1436 3.4678 3.4678 3.5446 3.5446 3.6187 3.6187 3.7950 3.7950 3.9314 3.9314 4.2251 4.2251 4.3390 4.3390 4.3644 4.3644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2987 0.2987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3437 0.0545 ( 5432 PWs) bands (ev): -74.4575 -74.4575 -74.4544 -74.4544 -44.2320 -44.2320 -44.2075 -44.2075 -43.0440 -43.0440 -43.0211 -43.0211 -42.9989 -42.9989 -42.9953 -42.9953 1.5784 1.5784 3.0261 3.0261 3.1654 3.1654 3.4572 3.4572 3.4987 3.4987 3.6947 3.6947 3.7941 3.7941 3.9038 3.9038 4.2232 4.2232 4.2461 4.2461 4.3856 4.3856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7632 0.7632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5114 0.3273 ( 5440 PWs) bands (ev): -74.4571 -74.4571 -74.4559 -74.4559 -44.2261 -44.2261 -44.2135 -44.2135 -43.0374 -43.0374 -43.0208 -43.0208 -43.0058 -43.0058 -42.9956 -42.9956 2.5139 2.5139 3.0348 3.0348 3.1400 3.1400 3.2472 3.2472 3.4044 3.4044 3.7969 3.7969 3.9222 3.9222 4.1224 4.1224 4.1876 4.1876 4.2838 4.2838 4.8893 4.8893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4554 0.4554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5114 0.5182 ( 5433 PWs) bands (ev): -74.4569 -74.4569 -74.4546 -74.4546 -44.2212 -44.2212 -44.2182 -44.2182 -43.0316 -43.0316 -43.0226 -43.0226 -43.0068 -43.0068 -42.9986 -42.9986 2.7602 2.7602 2.9263 2.9263 3.0371 3.0371 3.0729 3.0729 3.4514 3.4514 3.6068 3.6068 4.1126 4.1126 4.1829 4.1829 4.3400 4.3400 4.4408 4.4408 5.0472 5.0472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.5114 0.7091 ( 5450 PWs) bands (ev): -74.4575 -74.4575 -74.4573 -74.4573 -44.2234 -44.2234 -44.2161 -44.2161 -43.0340 -43.0340 -43.0213 -43.0213 -43.0071 -43.0071 -42.9974 -42.9974 2.6434 2.6434 2.9978 2.9978 3.0714 3.0714 3.1290 3.1290 3.3791 3.3791 3.7069 3.7069 4.0376 4.0376 4.1964 4.1964 4.2402 4.2402 4.4035 4.4035 5.0537 5.0537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5114-0.2455 ( 5445 PWs) bands (ev): -74.4572 -74.4572 -74.4567 -74.4567 -44.2277 -44.2277 -44.2119 -44.2119 -43.0395 -43.0395 -43.0217 -43.0217 -43.0035 -43.0035 -42.9947 -42.9947 2.4372 2.4372 3.0354 3.0354 3.1674 3.1674 3.3623 3.3623 3.4893 3.4893 3.7457 3.7457 3.8184 3.8184 4.0331 4.0331 4.1711 4.1711 4.2342 4.2342 4.7132 4.7132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5114-0.0545 ( 5466 PWs) bands (ev): -74.4599 -74.4599 -74.4581 -74.4581 -44.2299 -44.2299 -44.2100 -44.2100 -43.0423 -43.0423 -43.0241 -43.0241 -42.9977 -42.9977 -42.9955 -42.9955 2.3378 2.3378 2.9713 2.9713 3.3415 3.3415 3.4814 3.4814 3.5096 3.5096 3.7019 3.7019 3.7537 3.7537 3.8694 3.8694 3.9120 3.9120 4.3064 4.3064 4.5536 4.5536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9759 0.9759 0.6383 0.6383 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5114 0.1364 ( 5463 PWs) bands (ev): -74.4592 -74.4592 -74.4581 -74.4581 -44.2293 -44.2293 -44.2105 -44.2105 -43.0416 -43.0416 -43.0233 -43.0233 -43.0000 -43.0000 -42.9947 -42.9947 2.3651 2.3651 2.9947 2.9947 3.2561 3.2561 3.5094 3.5094 3.5704 3.5704 3.6082 3.6082 3.7189 3.7189 3.9332 3.9332 4.0445 4.0445 4.2722 4.2722 4.5886 4.5886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2718 0.2718 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.6792 0.4091 ( 5443 PWs) bands (ev): -74.4575 -74.4575 -74.4562 -74.4562 -44.2239 -44.2239 -44.2156 -44.2156 -43.0350 -43.0350 -43.0209 -43.0209 -43.0072 -43.0072 -42.9964 -42.9964 2.4421 2.4421 3.0284 3.0284 3.0961 3.0961 3.1776 3.1776 3.3252 3.3252 3.6183 3.6183 3.9338 3.9338 4.0767 4.0767 4.2075 4.2075 4.4102 4.4102 4.6294 4.6294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2623 0.2623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.6792 0.6000 ( 5430 PWs) bands (ev): -74.4563 -74.4563 -74.4551 -74.4551 -44.2230 -44.2230 -44.2164 -44.2164 -43.0324 -43.0324 -43.0225 -43.0225 -43.0056 -43.0056 -42.9989 -42.9989 2.3674 2.3674 2.9619 2.9619 3.1114 3.1114 3.1418 3.1418 3.3347 3.3347 3.4661 3.4661 4.0221 4.0221 4.0667 4.0667 4.3247 4.3247 4.4744 4.4744 4.5645 4.5645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.6792 0.7909 ( 5441 PWs) bands (ev): -74.4572 -74.4572 -74.4561 -74.4561 -44.2245 -44.2245 -44.2151 -44.2151 -43.0362 -43.0362 -43.0209 -43.0209 -43.0069 -43.0069 -42.9954 -42.9954 2.4966 2.4966 3.0677 3.0677 3.0929 3.0929 3.2034 3.2034 3.3707 3.3707 3.6863 3.6863 3.9007 3.9007 4.0643 4.0643 4.1466 4.1466 4.3446 4.3446 4.7001 4.7001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8021 0.8021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.6792-0.1636 ( 5454 PWs) bands (ev): -74.4585 -74.4585 -74.4573 -74.4573 -44.2262 -44.2262 -44.2137 -44.2137 -43.0391 -43.0391 -43.0248 -43.0248 -43.0018 -43.0018 -42.9938 -42.9938 2.7378 2.7378 2.9689 2.9689 3.3225 3.3225 3.3498 3.3498 3.6233 3.6233 3.7138 3.7138 3.7901 3.7901 3.8907 3.8907 4.0409 4.0409 4.1292 4.1292 5.1661 5.1661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8942 0.8942 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.6792 0.0273 ( 5455 PWs) bands (ev): -74.4592 -74.4592 -74.4569 -74.4569 -44.2268 -44.2268 -44.2132 -44.2132 -43.0397 -43.0397 -43.0267 -43.0267 -42.9985 -42.9985 -42.9946 -42.9946 2.8835 2.8835 2.9168 2.9168 3.4180 3.4180 3.4791 3.4791 3.6470 3.6470 3.6927 3.6927 3.7124 3.7124 3.8070 3.8070 3.8860 3.8860 4.1841 4.1841 5.3004 5.3004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9225 0.9225 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.6792 0.2182 ( 5440 PWs) bands (ev): -74.4570 -74.4570 -74.4562 -74.4562 -44.2258 -44.2258 -44.2140 -44.2140 -43.0386 -43.0386 -43.0235 -43.0235 -43.0035 -43.0035 -42.9939 -42.9939 2.6661 2.6661 2.9998 2.9998 3.2638 3.2638 3.2944 3.2944 3.5526 3.5526 3.7426 3.7426 3.8375 3.8375 3.9581 3.9581 4.0849 4.0849 4.1497 4.1497 4.9937 4.9937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0565 0.0565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3274-0.0818 ( 5439 PWs) bands (ev): -74.4583 -74.4583 -74.4548 -74.4548 -44.2264 -44.2264 -44.2129 -44.2129 -43.0363 -43.0363 -43.0201 -43.0201 -43.0051 -43.0051 -42.9978 -42.9978 1.6395 1.6395 3.0189 3.0189 3.1832 3.1832 3.2322 3.2322 3.2837 3.2837 3.4577 3.4577 3.9287 3.9287 4.0782 4.0782 4.1980 4.1980 4.4178 4.4178 4.4963 4.4963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3408 0.3408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3274 0.1091 ( 5442 PWs) bands (ev): -74.4586 -74.4586 -74.4551 -74.4551 -44.2263 -44.2263 -44.2130 -44.2130 -43.0365 -43.0365 -43.0198 -43.0198 -43.0058 -43.0058 -42.9972 -42.9972 1.6716 1.6716 3.0329 3.0329 3.1788 3.1788 3.2343 3.2343 3.2949 3.2949 3.4721 3.4721 3.9070 3.9070 4.0631 4.0631 4.1928 4.1928 4.4210 4.4210 4.4866 4.4866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7190 0.7190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3274 0.3000 ( 5444 PWs) bands (ev): -74.4588 -74.4588 -74.4554 -74.4554 -44.2251 -44.2251 -44.2146 -44.2146 -43.0380 -43.0380 -43.0212 -43.0212 -43.0065 -43.0065 -42.9937 -42.9937 2.1122 2.1122 3.1308 3.1308 3.2151 3.2151 3.3071 3.3071 3.4341 3.4341 3.6085 3.6085 3.7561 3.7561 3.9509 3.9509 4.1439 4.1439 4.3220 4.3220 4.4578 4.4578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0918 0.0918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3274-0.6546 ( 5443 PWs) bands (ev): -74.4579 -74.4579 -74.4563 -74.4563 -44.2234 -44.2234 -44.2165 -44.2165 -43.0374 -43.0374 -43.0267 -43.0267 -43.0017 -43.0017 -42.9934 -42.9934 2.6861 2.6861 3.0066 3.0066 3.2869 3.2869 3.4741 3.4741 3.5743 3.5743 3.7193 3.7193 3.7817 3.7817 3.9899 3.9899 4.0217 4.0217 4.1168 4.1168 4.7413 4.7413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0057 0.0057 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3274-0.4636 ( 5447 PWs) bands (ev): -74.4586 -74.4586 -74.4564 -74.4564 -44.2236 -44.2236 -44.2163 -44.2163 -43.0376 -43.0376 -43.0261 -43.0261 -43.0023 -43.0023 -42.9933 -42.9933 2.6136 2.6136 3.0369 3.0369 3.2746 3.2746 3.4753 3.4753 3.5513 3.5513 3.6992 3.6992 3.7698 3.7698 3.9777 3.9777 4.0454 4.0454 4.1365 4.1365 4.6490 4.6490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0139 0.0139 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3274-0.2727 ( 5447 PWs) bands (ev): -74.4592 -74.4592 -74.4554 -74.4554 -44.2253 -44.2253 -44.2143 -44.2143 -43.0379 -43.0379 -43.0205 -43.0205 -43.0070 -43.0070 -42.9940 -42.9940 2.0309 2.0309 3.1311 3.1311 3.1979 3.1979 3.2830 3.2830 3.4108 3.4108 3.5926 3.5926 3.7678 3.7678 3.9620 3.9620 4.1499 4.1499 4.3531 4.3531 4.4516 4.4516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0429 0.0429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1596 0.0000 ( 5435 PWs) bands (ev): -74.4594 -74.4594 -74.4532 -74.4532 -44.2297 -44.2297 -44.2094 -44.2094 -43.0398 -43.0398 -43.0186 -43.0186 -43.0022 -43.0022 -42.9985 -42.9985 1.0227 1.0227 3.0156 3.0156 3.1094 3.1094 3.2859 3.2859 3.3568 3.3568 3.5071 3.5071 3.9385 3.9385 4.0915 4.0915 4.1649 4.1649 4.4277 4.4277 4.4762 4.4762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2007 0.2007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1596 0.1909 ( 5440 PWs) bands (ev): -74.4598 -74.4598 -74.4538 -74.4538 -44.2284 -44.2284 -44.2108 -44.2108 -43.0396 -43.0396 -43.0175 -43.0175 -43.0071 -43.0071 -42.9949 -42.9949 1.2786 1.2786 3.1122 3.1122 3.1283 3.1283 3.2587 3.2587 3.4598 3.4598 3.5434 3.5434 3.7797 3.7797 3.9419 3.9419 4.2368 4.2368 4.3756 4.3756 4.4709 4.4709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1642 0.1642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1596 0.3818 ( 5441 PWs) bands (ev): -74.4591 -74.4591 -74.4547 -74.4547 -44.2249 -44.2249 -44.2147 -44.2147 -43.0381 -43.0381 -43.0214 -43.0214 -43.0065 -43.0065 -42.9933 -42.9933 1.9770 1.9770 3.2022 3.2022 3.2181 3.2181 3.3325 3.3325 3.4374 3.4374 3.5707 3.5707 3.7436 3.7436 3.8884 3.8884 4.2040 4.2040 4.3220 4.3220 4.3655 4.3655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9093 0.9093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1596-0.5727 ( 5434 PWs) bands (ev): -74.4562 -74.4562 -74.4562 -74.4562 -44.2200 -44.2200 -44.2198 -44.2198 -43.0361 -43.0361 -43.0256 -43.0256 -43.0038 -43.0038 -42.9936 -42.9936 2.7638 2.7638 2.7699 2.7699 3.3350 3.3350 3.3443 3.3443 3.5742 3.5742 3.6094 3.6094 3.8408 3.8408 3.8456 3.8456 4.1930 4.1930 4.2213 4.2213 4.7568 4.7568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.9957 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0081 0.0818 ( 5423 PWs) bands (ev): -74.4589 -74.4589 -74.4517 -74.4517 -44.2317 -44.2317 -44.2074 -44.2074 -43.0425 -43.0425 -43.0177 -43.0177 -43.0025 -43.0025 -42.9962 -42.9962 0.8642 0.8642 3.0034 3.0034 3.0986 3.0986 3.3380 3.3380 3.4811 3.4811 3.5837 3.5837 3.8890 3.8890 3.9433 3.9433 4.1772 4.1772 4.4080 4.4080 4.5212 4.5212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9056 0.9056 0.1507 0.1507 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0081 0.2727 ( 5453 PWs) bands (ev): -74.4611 -74.4611 -74.4549 -74.4549 -44.2289 -44.2289 -44.2104 -44.2104 -43.0404 -43.0404 -43.0171 -43.0171 -43.0075 -43.0075 -42.9943 -42.9943 1.3461 1.3461 3.0883 3.0883 3.1358 3.1358 3.2801 3.2801 3.4932 3.4932 3.6619 3.6619 3.7271 3.7271 3.8583 3.8583 4.2750 4.2750 4.3066 4.3066 4.4868 4.4868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9892 0.9892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0081 0.4636 ( 5442 PWs) bands (ev): -74.4583 -74.4583 -74.4554 -74.4554 -44.2240 -44.2240 -44.2155 -44.2155 -43.0366 -43.0366 -43.0214 -43.0214 -43.0068 -43.0068 -42.9945 -42.9945 2.2294 2.2294 3.0877 3.0877 3.1537 3.1537 3.2749 3.2749 3.3699 3.3699 3.5749 3.5749 3.8092 3.8092 3.9949 3.9949 4.1524 4.1524 4.3526 4.3526 4.5010 4.5010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0081-0.4909 ( 5449 PWs) bands (ev): -74.4589 -74.4589 -74.4559 -74.4559 -44.2233 -44.2233 -44.2163 -44.2163 -43.0361 -43.0361 -43.0220 -43.0220 -43.0065 -43.0065 -42.9947 -42.9947 2.3659 2.3659 3.0224 3.0224 3.1647 3.1647 3.2703 3.2703 3.3663 3.3663 3.5798 3.5798 3.8164 3.8164 3.9791 3.9791 4.1635 4.1635 4.3278 4.3278 4.5445 4.5445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0126 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0081-0.3000 ( 5453 PWs) bands (ev): -74.4612 -74.4612 -74.4547 -74.4547 -44.2283 -44.2283 -44.2111 -44.2111 -43.0399 -43.0399 -43.0174 -43.0174 -43.0078 -43.0078 -42.9942 -42.9942 1.4531 1.4531 3.0933 3.0933 3.1588 3.1588 3.2759 3.2759 3.4736 3.4736 3.6389 3.6389 3.7383 3.7383 3.8765 3.8765 4.2563 4.2563 4.3183 4.3183 4.4759 4.4759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9600 0.9600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0081-0.1091 ( 5428 PWs) bands (ev): -74.4592 -74.4592 -74.4523 -74.4523 -44.2315 -44.2315 -44.2076 -44.2076 -43.0424 -43.0424 -43.0176 -43.0176 -43.0033 -43.0033 -42.9958 -42.9958 0.9022 0.9022 3.0136 3.0136 3.0983 3.0983 3.3285 3.3285 3.4932 3.4932 3.5972 3.5972 3.8647 3.8647 3.9215 3.9215 4.1907 4.1907 4.3969 4.3969 4.5189 4.5189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9828 0.9828 0.4669 0.4669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2639 0.2455 ( 5439 PWs) bands (ev): -74.4587 -74.4587 -74.4541 -74.4541 -44.2284 -44.2284 -44.2111 -44.2111 -43.0401 -43.0401 -43.0182 -43.0182 -43.0070 -43.0070 -42.9942 -42.9942 2.0820 2.0820 3.0893 3.0893 3.1007 3.1007 3.3101 3.3101 3.6079 3.6079 3.7132 3.7132 3.8713 3.8713 3.9761 3.9761 4.1883 4.1883 4.2451 4.2451 4.5731 4.5731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9724 0.9724 0.0156 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2639 0.4364 ( 5431 PWs) bands (ev): -74.4565 -74.4565 -74.4549 -74.4549 -44.2266 -44.2266 -44.2129 -44.2129 -43.0381 -43.0381 -43.0195 -43.0195 -43.0069 -43.0069 -42.9949 -42.9949 2.4020 2.4020 3.0449 3.0449 3.1742 3.1742 3.2639 3.2639 3.4243 3.4243 3.8529 3.8529 3.9373 3.9373 4.0343 4.0343 4.1712 4.1712 4.3427 4.3427 4.8276 4.8276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9927 0.9927 0.2154 0.2154 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2639 0.6273 ( 5441 PWs) bands (ev): -74.4574 -74.4574 -74.4558 -74.4558 -44.2262 -44.2262 -44.2134 -44.2134 -43.0375 -43.0375 -43.0205 -43.0205 -43.0060 -43.0060 -42.9955 -42.9955 2.4931 2.4931 3.0366 3.0366 3.1494 3.1494 3.2551 3.2551 3.4000 3.4000 3.8081 3.8081 3.9240 3.9240 4.0981 4.0981 4.1837 4.1837 4.3003 4.3003 4.8939 4.8939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.4223 0.4223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2639-0.3273 ( 5440 PWs) bands (ev): -74.4585 -74.4585 -74.4545 -74.4545 -44.2276 -44.2276 -44.2119 -44.2119 -43.0393 -43.0393 -43.0182 -43.0182 -43.0077 -43.0077 -42.9943 -42.9943 2.2212 2.2212 3.0642 3.0642 3.1463 3.1463 3.2671 3.2671 3.5549 3.5549 3.8001 3.8001 3.9173 3.9173 3.9951 3.9951 4.1523 4.1523 4.2996 4.2996 4.6000 4.6000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5442 0.5442 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2639-0.1364 ( 5432 PWs) bands (ev): -74.4579 -74.4579 -74.4537 -74.4537 -44.2292 -44.2292 -44.2102 -44.2102 -43.0407 -43.0407 -43.0193 -43.0193 -43.0047 -43.0047 -42.9947 -42.9947 1.9324 1.9324 3.0403 3.0403 3.1414 3.1414 3.3823 3.3823 3.4890 3.4890 3.6765 3.6765 3.8714 3.8714 3.9774 3.9774 4.2150 4.2150 4.2623 4.2623 4.5343 4.5343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9722 0.9722 0.0142 0.0142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2639 0.0545 ( 5434 PWs) bands (ev): -74.4574 -74.4574 -74.4546 -74.4546 -44.2296 -44.2296 -44.2099 -44.2099 -43.0409 -43.0409 -43.0199 -43.0199 -43.0033 -43.0033 -42.9953 -42.9953 1.8700 1.8700 3.0183 3.0183 3.1647 3.1647 3.4155 3.4155 3.4490 3.4490 3.6128 3.6128 3.8652 3.8652 4.0147 4.0147 4.2135 4.2135 4.2916 4.2916 4.4999 4.4999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9821 0.9821 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4316 0.3273 ( 5429 PWs) bands (ev): -74.4563 -74.4563 -74.4548 -74.4548 -44.2269 -44.2269 -44.2126 -44.2126 -43.0384 -43.0384 -43.0191 -43.0191 -43.0072 -43.0072 -42.9947 -42.9947 2.3606 2.3606 3.0499 3.0499 3.1768 3.1768 3.2599 3.2599 3.4520 3.4520 3.8607 3.8607 3.9385 3.9385 4.0169 4.0169 4.1643 4.1643 4.3478 4.3478 4.7384 4.7384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9871 0.9871 0.2017 0.2017 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4316 0.5182 ( 5436 PWs) bands (ev): -74.4566 -74.4566 -74.4557 -74.4557 -44.2253 -44.2253 -44.2141 -44.2141 -43.0356 -43.0356 -43.0202 -43.0202 -43.0066 -43.0066 -42.9971 -42.9971 2.3575 2.3575 2.9857 2.9857 3.1800 3.1800 3.2076 3.2076 3.3367 3.3367 3.6750 3.6750 4.0837 4.0837 4.1374 4.1374 4.1903 4.1903 4.3550 4.3550 4.6891 4.6891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4316 0.7091 ( 5441 PWs) bands (ev): -74.4569 -74.4569 -74.4563 -74.4563 -44.2258 -44.2258 -44.2136 -44.2136 -43.0367 -43.0367 -43.0194 -43.0194 -43.0074 -43.0074 -42.9961 -42.9961 2.3566 2.3566 3.0025 3.0025 3.1988 3.1988 3.2492 3.2492 3.3019 3.3019 3.7559 3.7559 4.0317 4.0317 4.0924 4.0924 4.1907 4.1907 4.3834 4.3834 4.6780 4.6780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4286 0.4316-0.2455 ( 5444 PWs) bands (ev): -74.4579 -74.4579 -74.4559 -74.4559 -44.2277 -44.2277 -44.2119 -44.2119 -43.0396 -43.0396 -43.0201 -43.0201 -43.0056 -43.0056 -42.9942 -42.9942 2.3638 2.3638 3.0610 3.0610 3.1500 3.1500 3.3136 3.3136 3.5853 3.5853 3.8047 3.8047 3.8701 3.8701 3.9418 3.9418 4.1599 4.1599 4.2776 4.2776 4.7277 4.7277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9746 0.9746 0.1650 0.1650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4316-0.0545 ( 5458 PWs) bands (ev): -74.4590 -74.4590 -74.4574 -74.4574 -44.2289 -44.2289 -44.2109 -44.2109 -43.0411 -43.0411 -43.0228 -43.0228 -43.0012 -43.0012 -42.9945 -42.9945 2.3791 2.3791 3.0075 3.0075 3.2257 3.2257 3.4701 3.4701 3.5648 3.5648 3.6504 3.6504 3.7473 3.7473 3.9315 3.9315 4.1074 4.1074 4.2504 4.2504 4.6143 4.6143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2970 0.2970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4316 0.1364 ( 5452 PWs) bands (ev): -74.4581 -74.4581 -74.4571 -74.4571 -44.2285 -44.2285 -44.2112 -44.2112 -43.0407 -43.0407 -43.0219 -43.0219 -43.0028 -43.0028 -42.9942 -42.9942 2.3733 2.3733 3.0320 3.0320 3.1956 3.1956 3.4110 3.4110 3.6171 3.6171 3.7017 3.7017 3.7979 3.7979 3.8733 3.8733 4.1807 4.1807 4.2191 4.2191 4.6433 4.6433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9682 0.9682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5994 0.4091 ( 5443 PWs) bands (ev): -74.4575 -74.4575 -74.4562 -74.4562 -44.2239 -44.2239 -44.2156 -44.2156 -43.0350 -43.0350 -43.0209 -43.0209 -43.0072 -43.0072 -42.9964 -42.9964 2.4421 2.4421 3.0284 3.0284 3.0961 3.0961 3.1776 3.1776 3.3252 3.3252 3.6183 3.6183 3.9338 3.9338 4.0767 4.0767 4.2075 4.2075 4.4102 4.4102 4.6295 4.6295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2623 0.2623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5994 0.6000 ( 5430 PWs) bands (ev): -74.4563 -74.4563 -74.4551 -74.4551 -44.2230 -44.2230 -44.2164 -44.2164 -43.0324 -43.0324 -43.0225 -43.0225 -43.0056 -43.0056 -42.9989 -42.9989 2.3674 2.3674 2.9619 2.9619 3.1114 3.1114 3.1418 3.1418 3.3347 3.3347 3.4661 3.4661 4.0221 4.0221 4.0667 4.0667 4.3247 4.3247 4.4744 4.4744 4.5645 4.5645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5994 0.7909 ( 5441 PWs) bands (ev): -74.4572 -74.4572 -74.4561 -74.4561 -44.2245 -44.2245 -44.2151 -44.2151 -43.0362 -43.0362 -43.0209 -43.0209 -43.0069 -43.0069 -42.9954 -42.9954 2.4966 2.4966 3.0677 3.0677 3.0929 3.0929 3.2034 3.2034 3.3707 3.3707 3.6863 3.6863 3.9007 3.9007 4.0643 4.0643 4.1466 4.1466 4.3446 4.3446 4.7001 4.7001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8022 0.8022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5994-0.1636 ( 5454 PWs) bands (ev): -74.4585 -74.4585 -74.4573 -74.4573 -44.2262 -44.2262 -44.2137 -44.2137 -43.0391 -43.0391 -43.0248 -43.0248 -43.0017 -43.0017 -42.9938 -42.9938 2.7378 2.7378 2.9689 2.9689 3.3225 3.3225 3.3498 3.3498 3.6233 3.6233 3.7138 3.7138 3.7901 3.7901 3.8907 3.8907 4.0409 4.0409 4.1292 4.1292 5.1662 5.1662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8941 0.8941 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5994 0.0273 ( 5455 PWs) bands (ev): -74.4592 -74.4592 -74.4569 -74.4569 -44.2268 -44.2268 -44.2132 -44.2132 -43.0397 -43.0397 -43.0267 -43.0267 -42.9985 -42.9985 -42.9946 -42.9946 2.8835 2.8835 2.9168 2.9168 3.4180 3.4180 3.4791 3.4791 3.6470 3.6470 3.6927 3.6927 3.7124 3.7124 3.8070 3.8070 3.8861 3.8861 4.1841 4.1841 5.3004 5.3004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9224 0.9224 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5994 0.2182 ( 5440 PWs) bands (ev): -74.4570 -74.4570 -74.4562 -74.4562 -44.2258 -44.2258 -44.2140 -44.2140 -43.0386 -43.0386 -43.0235 -43.0235 -43.0035 -43.0035 -42.9939 -42.9939 2.6661 2.6661 2.9998 2.9998 3.2638 3.2638 3.2944 3.2944 3.5526 3.5526 3.7426 3.7426 3.8375 3.8375 3.9581 3.9581 4.0849 4.0849 4.1497 4.1497 4.9937 4.9937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0564 0.0564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.7671 0.4909 ( 5448 PWs) bands (ev): -74.4577 -74.4577 -74.4569 -74.4569 -44.2205 -44.2205 -44.2189 -44.2189 -43.0310 -43.0310 -43.0242 -43.0242 -43.0054 -43.0054 -42.9989 -42.9989 2.5814 2.5814 2.6226 2.6226 3.1264 3.1264 3.1581 3.1581 3.2759 3.2759 3.3684 3.3684 3.9190 3.9190 3.9707 3.9707 4.3511 4.3511 4.3998 4.3998 4.6090 4.6090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5140 0.5140 0.0232 0.0232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.7671 0.6818 ( 5447 PWs) bands (ev): -74.4573 -74.4573 -74.4572 -74.4572 -44.2207 -44.2207 -44.2186 -44.2186 -43.0318 -43.0318 -43.0235 -43.0235 -43.0060 -43.0060 -42.9981 -42.9981 2.5933 2.5933 2.6468 2.6468 3.1338 3.1338 3.1679 3.1679 3.2784 3.2784 3.3943 3.3943 3.9048 3.9048 3.9686 3.9686 4.3302 4.3302 4.3891 4.3891 4.6265 4.6265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7496 0.7496 0.0269 0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.7671 0.8727 ( 5462 PWs) bands (ev): -74.4587 -74.4587 -74.4585 -74.4585 -44.2225 -44.2225 -44.2173 -44.2173 -43.0364 -43.0364 -43.0242 -43.0242 -43.0048 -43.0048 -42.9941 -42.9941 2.7755 2.7755 2.8087 2.8087 3.2249 3.2249 3.3062 3.3062 3.4355 3.4355 3.6840 3.6840 3.8144 3.8144 3.9166 3.9166 4.1426 4.1426 4.2186 4.2186 4.8520 4.8520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5570 0.5570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.7671-0.0818 ( 5435 PWs) bands (ev): -74.4573 -74.4573 -74.4557 -74.4557 -44.2235 -44.2235 -44.2165 -44.2165 -43.0371 -43.0371 -43.0296 -43.0296 -42.9981 -42.9981 -42.9943 -42.9943 2.8400 2.8400 2.9808 2.9808 3.3673 3.3673 3.5797 3.5797 3.6982 3.6982 3.7606 3.7606 3.7831 3.7831 3.9112 3.9112 3.9719 3.9719 4.0547 4.0547 5.4297 5.4297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6512 0.6512 0.0211 0.0211 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.7671 0.1091 ( 5438 PWs) bands (ev): -74.4573 -74.4573 -74.4563 -74.4563 -44.2234 -44.2234 -44.2166 -44.2166 -43.0371 -43.0371 -43.0290 -43.0290 -42.9990 -42.9990 -42.9940 -42.9940 2.8409 2.8409 2.9619 2.9619 3.3493 3.3493 3.5443 3.5443 3.6672 3.6672 3.7635 3.7635 3.7910 3.7910 3.9263 3.9263 4.0044 4.0044 4.0427 4.0427 5.3269 5.3269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3818 0.3818 0.0020 0.0020 0.0001 0.0001 0.0000 0.0000 k = 0.4286 0.7671 0.3000 ( 5454 PWs) bands (ev): -74.4581 -74.4581 -74.4577 -74.4577 -44.2223 -44.2223 -44.2174 -44.2174 -43.0359 -43.0359 -43.0235 -43.0235 -43.0055 -43.0055 -42.9944 -42.9944 2.7451 2.7451 2.7946 2.7946 3.2081 3.2081 3.2757 3.2757 3.4007 3.4007 3.6439 3.6439 3.8250 3.8250 3.9263 3.9263 4.1764 4.1764 4.2488 4.2488 4.8019 4.8019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.3818 0.3818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2394 0.0000 ( 5435 PWs) bands (ev): -74.4569 -74.4569 -74.4554 -74.4554 -44.2233 -44.2233 -44.2160 -44.2160 -43.0318 -43.0318 -43.0237 -43.0237 -43.0029 -43.0029 -43.0010 -43.0010 1.9784 1.9784 2.8953 2.8953 3.1747 3.1747 3.1983 3.1983 3.2084 3.2084 3.3553 3.3553 3.9144 3.9144 4.0064 4.0064 4.2864 4.2864 4.4155 4.4155 4.5032 4.5032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5977 0.5977 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2394 0.1909 ( 5460 PWs) bands (ev): -74.4593 -74.4593 -74.4575 -74.4575 -44.2229 -44.2229 -44.2166 -44.2166 -43.0350 -43.0350 -43.0217 -43.0217 -43.0070 -43.0070 -42.9957 -42.9957 2.1679 2.1679 2.9671 2.9671 3.2003 3.2003 3.2107 3.2107 3.3362 3.3362 3.4338 3.4338 3.8219 3.8219 3.9706 3.9706 4.2244 4.2244 4.3733 4.3733 4.4771 4.4771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0232 0.0232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2394 0.3818 ( 5446 PWs) bands (ev): -74.4585 -74.4585 -74.4564 -74.4564 -44.2217 -44.2217 -44.2181 -44.2181 -43.0367 -43.0367 -43.0266 -43.0266 -43.0026 -43.0026 -42.9933 -42.9933 2.5690 2.5690 2.9893 2.9893 3.3646 3.3646 3.3798 3.3798 3.6443 3.6443 3.6628 3.6628 3.7565 3.7565 3.9097 3.9097 4.1169 4.1169 4.2249 4.2249 4.4848 4.4848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6773 0.6773 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2394-0.5727 ( 5440 PWs) bands (ev): -74.4571 -74.4571 -74.4571 -74.4571 -44.2201 -44.2201 -44.2200 -44.2200 -43.0354 -43.0354 -43.0314 -43.0314 -42.9981 -42.9981 -42.9942 -42.9942 2.8520 2.8520 2.8544 2.8544 3.4774 3.4774 3.4873 3.4873 3.7490 3.7490 3.7772 3.7772 3.8901 3.8901 3.9001 3.9001 4.0560 4.0560 4.0810 4.0810 5.1608 5.1626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8985 0.8985 0.8085 0.8085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0717 0.0818 ( 5439 PWs) bands (ev): -74.4583 -74.4583 -74.4548 -74.4548 -44.2264 -44.2264 -44.2129 -44.2129 -43.0363 -43.0363 -43.0201 -43.0201 -43.0051 -43.0051 -42.9978 -42.9978 1.6395 1.6395 3.0189 3.0189 3.1832 3.1832 3.2322 3.2322 3.2837 3.2837 3.4577 3.4577 3.9287 3.9287 4.0782 4.0782 4.1980 4.1980 4.4178 4.4178 4.4963 4.4963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3407 0.3407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0717 0.2727 ( 5447 PWs) bands (ev): -74.4592 -74.4592 -74.4554 -74.4554 -44.2253 -44.2253 -44.2143 -44.2143 -43.0379 -43.0379 -43.0205 -43.0205 -43.0070 -43.0070 -42.9940 -42.9940 2.0309 2.0309 3.1311 3.1311 3.1979 3.1979 3.2830 3.2830 3.4108 3.4108 3.5926 3.5926 3.7678 3.7678 3.9620 3.9620 4.1499 4.1499 4.3531 4.3531 4.4516 4.4516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0429 0.0429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0717 0.4636 ( 5447 PWs) bands (ev): -74.4586 -74.4586 -74.4564 -74.4564 -44.2236 -44.2236 -44.2163 -44.2163 -43.0376 -43.0376 -43.0261 -43.0261 -43.0023 -43.0023 -42.9933 -42.9933 2.6136 2.6136 3.0369 3.0369 3.2746 3.2746 3.4752 3.4752 3.5513 3.5513 3.6992 3.6992 3.7698 3.7698 3.9777 3.9777 4.0454 4.0454 4.1365 4.1365 4.6490 4.6490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0139 0.0139 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0717-0.4909 ( 5443 PWs) bands (ev): -74.4579 -74.4579 -74.4563 -74.4563 -44.2234 -44.2234 -44.2165 -44.2165 -43.0374 -43.0374 -43.0267 -43.0267 -43.0017 -43.0017 -42.9934 -42.9934 2.6861 2.6861 3.0066 3.0066 3.2869 3.2869 3.4741 3.4741 3.5743 3.5743 3.7193 3.7193 3.7817 3.7817 3.9899 3.9899 4.0217 4.0217 4.1168 4.1168 4.7413 4.7413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0057 0.0057 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0717-0.3000 ( 5444 PWs) bands (ev): -74.4588 -74.4588 -74.4554 -74.4554 -44.2251 -44.2251 -44.2146 -44.2146 -43.0380 -43.0380 -43.0212 -43.0212 -43.0065 -43.0065 -42.9937 -42.9937 2.1122 2.1122 3.1308 3.1308 3.2151 3.2151 3.3071 3.3071 3.4341 3.4341 3.6085 3.6085 3.7561 3.7561 3.9509 3.9509 4.1439 4.1439 4.3220 4.3220 4.4578 4.4578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0918 0.0918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0717-0.1091 ( 5442 PWs) bands (ev): -74.4586 -74.4586 -74.4551 -74.4551 -44.2263 -44.2263 -44.2130 -44.2130 -43.0365 -43.0365 -43.0198 -43.0198 -43.0058 -43.0058 -42.9972 -42.9972 1.6716 1.6716 3.0329 3.0329 3.1788 3.1788 3.2343 3.2343 3.2949 3.2949 3.4721 3.4721 3.9070 3.9070 4.0631 4.0631 4.1928 4.1928 4.4210 4.4210 4.4866 4.4866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7190 0.7190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0961 0.1636 ( 5441 PWs) bands (ev): -74.4587 -74.4587 -74.4547 -74.4547 -44.2283 -44.2283 -44.2111 -44.2111 -43.0393 -43.0393 -43.0181 -43.0181 -43.0067 -43.0067 -42.9952 -42.9952 1.7176 1.7176 3.0315 3.0315 3.1591 3.1591 3.2913 3.2913 3.3977 3.3977 3.6233 3.6233 3.9126 3.9126 3.9810 3.9810 4.1975 4.1975 4.3382 4.3382 4.5413 4.5413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6279 0.6279 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0961 0.3546 ( 5445 PWs) bands (ev): -74.4590 -74.4590 -74.4552 -74.4552 -44.2266 -44.2266 -44.2130 -44.2130 -43.0390 -43.0390 -43.0199 -43.0199 -43.0068 -43.0068 -42.9937 -42.9937 2.2200 2.2200 3.0681 3.0681 3.1988 3.1988 3.2712 3.2712 3.5572 3.5572 3.7204 3.7204 3.7831 3.7831 3.9477 3.9477 4.1208 4.1208 4.3242 4.3242 4.5565 4.5565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1138 0.1138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0961 0.5455 ( 5444 PWs) bands (ev): -74.4575 -74.4575 -74.4564 -74.4564 -44.2254 -44.2254 -44.2144 -44.2144 -43.0380 -43.0380 -43.0234 -43.0234 -43.0038 -43.0038 -42.9942 -42.9942 2.7408 2.7408 2.9701 2.9701 3.2272 3.2272 3.2668 3.2668 3.5027 3.5027 3.7776 3.7776 3.8389 3.8389 4.0030 4.0030 4.0873 4.0873 4.1383 4.1383 5.1429 5.1429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0961-0.4091 ( 5447 PWs) bands (ev): -74.4584 -74.4584 -74.4562 -74.4562 -44.2261 -44.2261 -44.2135 -44.2135 -43.0387 -43.0387 -43.0212 -43.0212 -43.0058 -43.0058 -42.9938 -42.9938 2.3921 2.3921 3.0562 3.0562 3.2174 3.2174 3.2720 3.2720 3.5478 3.5478 3.7293 3.7293 3.7956 3.7956 3.9778 3.9778 4.0859 4.0859 4.2731 4.2731 4.6559 4.6559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0138 0.0138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0961-0.2182 ( 5450 PWs) bands (ev): -74.4597 -74.4597 -74.4553 -74.4553 -44.2279 -44.2279 -44.2116 -44.2116 -43.0394 -43.0394 -43.0180 -43.0180 -43.0076 -43.0076 -42.9945 -42.9945 1.8329 1.8329 3.0572 3.0572 3.1460 3.1460 3.2803 3.2803 3.4452 3.4452 3.6711 3.6711 3.8637 3.8637 3.9433 3.9433 4.1888 4.1888 4.3461 4.3461 4.5171 4.5171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9840 0.9840 0.1506 0.1506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0961-0.0273 ( 5433 PWs) bands (ev): -74.4577 -74.4577 -74.4544 -74.4544 -44.2288 -44.2288 -44.2105 -44.2105 -43.0391 -43.0391 -43.0191 -43.0191 -43.0041 -43.0041 -42.9970 -42.9970 1.5662 1.5662 2.9877 2.9877 3.1891 3.1891 3.3161 3.3161 3.3401 3.3401 3.5266 3.5266 3.9892 3.9892 4.0584 4.0584 4.1653 4.1653 4.3457 4.3457 4.5674 4.5674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.9197 ev ! total energy = -409.05577097 Ry Harris-Foulkes estimate = -409.05577097 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -315.77602624 Ry hartree contribution = 158.52631344 Ry xc contribution = -44.70601866 Ry ewald contribution = -207.09930646 Ry smearing contrib. (-TS) = -0.00073306 Ry convergence has been achieved in 10 iterations Writing output data file Mn.save init_run : 3.68s CPU 3.79s WALL ( 1 calls) electrons : 125.90s CPU 128.24s WALL ( 1 calls) Called by init_run: wfcinit : 3.65s CPU 3.72s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 110.95s CPU 113.02s WALL ( 10 calls) sum_band : 14.87s CPU 15.10s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.04s WALL ( 11 calls) mix_rho : 0.03s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.20s WALL ( 2982 calls) cegterg : 106.57s CPU 108.01s WALL ( 1420 calls) Called by sum_band: Called by *egterg: h_psi : 83.73s CPU 84.75s WALL ( 5559 calls) g_psi : 0.20s CPU 0.18s WALL ( 3997 calls) cdiaghg : 19.00s CPU 19.34s WALL ( 5417 calls) cegterg:over : 2.34s CPU 2.53s WALL ( 3997 calls) cegterg:upda : 1.96s CPU 1.93s WALL ( 3997 calls) cegterg:last : 0.86s CPU 0.86s WALL ( 1422 calls) cdiaghg:chol : 1.14s CPU 1.09s WALL ( 5417 calls) cdiaghg:inve : 0.45s CPU 0.48s WALL ( 5417 calls) cdiaghg:para : 1.16s CPU 1.15s WALL ( 10834 calls) Called by h_psi: h_psi:vloc : 79.08s CPU 80.00s WALL ( 5559 calls) h_psi:vnl : 4.47s CPU 4.57s WALL ( 5559 calls) add_vuspsi : 2.27s CPU 2.37s WALL ( 5559 calls) General routines calbec : 2.18s CPU 2.19s WALL ( 5559 calls) fft : 0.05s CPU 0.05s WALL ( 183 calls) fftw : 88.73s CPU 89.78s WALL ( 701688 calls) Parallel routines fft_scatter : 27.00s CPU 27.48s WALL ( 701871 calls) PWSCF : 2m15.24s CPU 2m21.06s WALL This run was terminated on: 20:27: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=