Program PWSCF v.5.1.1 starts on 8Oct2015 at 0:34:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 29 9 765 571 109 Max 36 30 10 768 583 112 Sum 1709 1415 475 36797 27683 5317 bravais-lattice index = 14 lattice parameter (alat) = 8.1634 a.u. unit-cell volume = 373.6721 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.163365 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.652756 celldm(5)= -0.233103 celldm(6)= -0.114140 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.114140 0.993465 0.000000 ) a(3) = ( -0.233103 -0.683832 0.691402 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.114891 0.450779 ) b(2) = ( 0.000000 1.006578 0.995558 ) b(3) = ( 0.000000 0.000000 1.446337 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /home/autes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 196 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.1807921), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.3615842), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 0.5423762), wk = 0.0052083 k( 5) = ( 0.0000000 0.0000000 -0.7231683), wk = 0.0026042 k( 6) = ( 0.0000000 0.1258223 0.1244447), wk = 0.0052083 k( 7) = ( 0.0000000 0.1258223 0.3052368), wk = 0.0052083 k( 8) = ( 0.0000000 0.1258223 0.4860288), wk = 0.0052083 k( 9) = ( 0.0000000 0.1258223 0.6668209), wk = 0.0052083 k( 10) = ( 0.0000000 0.1258223 -0.5987236), wk = 0.0052083 k( 11) = ( 0.0000000 0.1258223 -0.4179315), wk = 0.0052083 k( 12) = ( 0.0000000 0.1258223 -0.2371395), wk = 0.0052083 k( 13) = ( 0.0000000 0.1258223 -0.0563474), wk = 0.0052083 k( 14) = ( 0.0000000 0.2516446 0.2488894), wk = 0.0052083 k( 15) = ( 0.0000000 0.2516446 0.4296815), wk = 0.0052083 k( 16) = ( 0.0000000 0.2516446 0.6104735), wk = 0.0052083 k( 17) = ( 0.0000000 0.2516446 0.7912656), wk = 0.0052083 k( 18) = ( 0.0000000 0.2516446 -0.4742789), wk = 0.0052083 k( 19) = ( 0.0000000 0.2516446 -0.2934869), wk = 0.0052083 k( 20) = ( 0.0000000 0.2516446 -0.1126948), wk = 0.0052083 k( 21) = ( 0.0000000 0.2516446 0.0680973), wk = 0.0052083 k( 22) = ( 0.0000000 0.3774669 0.3733341), wk = 0.0052083 k( 23) = ( 0.0000000 0.3774669 0.5541261), wk = 0.0052083 k( 24) = ( 0.0000000 0.3774669 0.7349182), wk = 0.0052083 k( 25) = ( 0.0000000 0.3774669 0.9157103), wk = 0.0052083 k( 26) = ( 0.0000000 0.3774669 -0.3498342), wk = 0.0052083 k( 27) = ( 0.0000000 0.3774669 -0.1690422), wk = 0.0052083 k( 28) = ( 0.0000000 0.3774669 0.0117499), wk = 0.0052083 k( 29) = ( 0.0000000 0.3774669 0.1925420), wk = 0.0052083 k( 30) = ( 0.0000000 -0.5032892 -0.4977788), wk = 0.0026042 k( 31) = ( 0.0000000 -0.5032892 -0.3169867), wk = 0.0052083 k( 32) = ( 0.0000000 -0.5032892 -0.1361946), wk = 0.0052083 k( 33) = ( 0.0000000 -0.5032892 0.0445975), wk = 0.0052083 k( 34) = ( 0.0000000 -0.5032892 -1.2209471), wk = 0.0026042 k( 35) = ( 0.1666667 0.0191485 0.0751299), wk = 0.0052083 k( 36) = ( 0.1666667 0.0191485 0.2559219), wk = 0.0052083 k( 37) = ( 0.1666667 0.0191485 0.4367140), wk = 0.0052083 k( 38) = ( 0.1666667 0.0191485 0.6175061), wk = 0.0052083 k( 39) = ( 0.1666667 0.0191485 -0.6480385), wk = 0.0052083 k( 40) = ( 0.1666667 0.0191485 -0.4672464), wk = 0.0052083 k( 41) = ( 0.1666667 0.0191485 -0.2864543), wk = 0.0052083 k( 42) = ( 0.1666667 0.0191485 -0.1056622), wk = 0.0052083 k( 43) = ( 0.1666667 0.1449708 0.1995745), wk = 0.0052083 k( 44) = ( 0.1666667 0.1449708 0.3803666), wk = 0.0052083 k( 45) = ( 0.1666667 0.1449708 0.5611587), wk = 0.0052083 k( 46) = ( 0.1666667 0.1449708 0.7419508), wk = 0.0052083 k( 47) = ( 0.1666667 0.1449708 -0.5235938), wk = 0.0052083 k( 48) = ( 0.1666667 0.1449708 -0.3428017), wk = 0.0052083 k( 49) = ( 0.1666667 0.1449708 -0.1620096), wk = 0.0052083 k( 50) = ( 0.1666667 0.1449708 0.0187825), wk = 0.0052083 k( 51) = ( 0.1666667 0.2707931 0.3240192), wk = 0.0052083 k( 52) = ( 0.1666667 0.2707931 0.5048113), wk = 0.0052083 k( 53) = ( 0.1666667 0.2707931 0.6856034), wk = 0.0052083 k( 54) = ( 0.1666667 0.2707931 0.8663955), wk = 0.0052083 k( 55) = ( 0.1666667 0.2707931 -0.3991491), wk = 0.0052083 k( 56) = ( 0.1666667 0.2707931 -0.2183570), wk = 0.0052083 k( 57) = ( 0.1666667 0.2707931 -0.0375649), wk = 0.0052083 k( 58) = ( 0.1666667 0.2707931 0.1432272), wk = 0.0052083 k( 59) = ( 0.1666667 0.3966154 0.4484639), wk = 0.0052083 k( 60) = ( 0.1666667 0.3966154 0.6292560), wk = 0.0052083 k( 61) = ( 0.1666667 0.3966154 0.8100481), wk = 0.0052083 k( 62) = ( 0.1666667 0.3966154 0.9908401), wk = 0.0052083 k( 63) = ( 0.1666667 0.3966154 -0.2747044), wk = 0.0052083 k( 64) = ( 0.1666667 0.3966154 -0.0939123), wk = 0.0052083 k( 65) = ( 0.1666667 0.3966154 0.0868798), wk = 0.0052083 k( 66) = ( 0.1666667 0.3966154 0.2676718), wk = 0.0052083 k( 67) = ( 0.1666667 -0.4841407 -0.4226489), wk = 0.0052083 k( 68) = ( 0.1666667 -0.4841407 -0.2418568), wk = 0.0052083 k( 69) = ( 0.1666667 -0.4841407 -0.0610647), wk = 0.0052083 k( 70) = ( 0.1666667 -0.4841407 0.1197273), wk = 0.0052083 k( 71) = ( 0.1666667 -0.4841407 -1.1458172), wk = 0.0052083 k( 72) = ( 0.1666667 -0.4841407 -0.9650251), wk = 0.0052083 k( 73) = ( 0.1666667 -0.4841407 -0.7842331), wk = 0.0052083 k( 74) = ( 0.1666667 -0.4841407 -0.6034410), wk = 0.0052083 k( 75) = ( 0.1666667 -0.3583184 -0.2982042), wk = 0.0052083 k( 76) = ( 0.1666667 -0.3583184 -0.1174121), wk = 0.0052083 k( 77) = ( 0.1666667 -0.3583184 0.0633799), wk = 0.0052083 k( 78) = ( 0.1666667 -0.3583184 0.2441720), wk = 0.0052083 k( 79) = ( 0.1666667 -0.3583184 -1.0213725), wk = 0.0052083 k( 80) = ( 0.1666667 -0.3583184 -0.8405804), wk = 0.0052083 k( 81) = ( 0.1666667 -0.3583184 -0.6597884), wk = 0.0052083 k( 82) = ( 0.1666667 -0.3583184 -0.4789963), wk = 0.0052083 k( 83) = ( 0.1666667 -0.2324961 -0.1737595), wk = 0.0052083 k( 84) = ( 0.1666667 -0.2324961 0.0070326), wk = 0.0052083 k( 85) = ( 0.1666667 -0.2324961 0.1878246), wk = 0.0052083 k( 86) = ( 0.1666667 -0.2324961 0.3686167), wk = 0.0052083 k( 87) = ( 0.1666667 -0.2324961 -0.8969278), wk = 0.0052083 k( 88) = ( 0.1666667 -0.2324961 -0.7161358), wk = 0.0052083 k( 89) = ( 0.1666667 -0.2324961 -0.5353437), wk = 0.0052083 k( 90) = ( 0.1666667 -0.2324961 -0.3545516), wk = 0.0052083 k( 91) = ( 0.1666667 -0.1066738 -0.0493148), wk = 0.0052083 k( 92) = ( 0.1666667 -0.1066738 0.1314772), wk = 0.0052083 k( 93) = ( 0.1666667 -0.1066738 0.3122693), wk = 0.0052083 k( 94) = ( 0.1666667 -0.1066738 0.4930614), wk = 0.0052083 k( 95) = ( 0.1666667 -0.1066738 -0.7724831), wk = 0.0052083 k( 96) = ( 0.1666667 -0.1066738 -0.5916911), wk = 0.0052083 k( 97) = ( 0.1666667 -0.1066738 -0.4108990), wk = 0.0052083 k( 98) = ( 0.1666667 -0.1066738 -0.2301069), wk = 0.0052083 k( 99) = ( 0.3333333 0.0382970 0.1502597), wk = 0.0052083 k( 100) = ( 0.3333333 0.0382970 0.3310518), wk = 0.0052083 k( 101) = ( 0.3333333 0.0382970 0.5118439), wk = 0.0052083 k( 102) = ( 0.3333333 0.0382970 0.6926359), wk = 0.0052083 k( 103) = ( 0.3333333 0.0382970 -0.5729086), wk = 0.0052083 k( 104) = ( 0.3333333 0.0382970 -0.3921165), wk = 0.0052083 k( 105) = ( 0.3333333 0.0382970 -0.2113244), wk = 0.0052083 k( 106) = ( 0.3333333 0.0382970 -0.0305324), wk = 0.0052083 k( 107) = ( 0.3333333 0.1641193 0.2747044), wk = 0.0052083 k( 108) = ( 0.3333333 0.1641193 0.4554965), wk = 0.0052083 k( 109) = ( 0.3333333 0.1641193 0.6362885), wk = 0.0052083 k( 110) = ( 0.3333333 0.1641193 0.8170806), wk = 0.0052083 k( 111) = ( 0.3333333 0.1641193 -0.4484639), wk = 0.0052083 k( 112) = ( 0.3333333 0.1641193 -0.2676718), wk = 0.0052083 k( 113) = ( 0.3333333 0.1641193 -0.0868798), wk = 0.0052083 k( 114) = ( 0.3333333 0.1641193 0.0939123), wk = 0.0052083 k( 115) = ( 0.3333333 0.2899416 0.3991491), wk = 0.0052083 k( 116) = ( 0.3333333 0.2899416 0.5799412), wk = 0.0052083 k( 117) = ( 0.3333333 0.2899416 0.7607332), wk = 0.0052083 k( 118) = ( 0.3333333 0.2899416 0.9415253), wk = 0.0052083 k( 119) = ( 0.3333333 0.2899416 -0.3240192), wk = 0.0052083 k( 120) = ( 0.3333333 0.2899416 -0.1432272), wk = 0.0052083 k( 121) = ( 0.3333333 0.2899416 0.0375649), wk = 0.0052083 k( 122) = ( 0.3333333 0.2899416 0.2183570), wk = 0.0052083 k( 123) = ( 0.3333333 0.4157639 0.5235938), wk = 0.0052083 k( 124) = ( 0.3333333 0.4157639 0.7043858), wk = 0.0052083 k( 125) = ( 0.3333333 0.4157639 0.8851779), wk = 0.0052083 k( 126) = ( 0.3333333 0.4157639 1.0659700), wk = 0.0052083 k( 127) = ( 0.3333333 0.4157639 -0.1995745), wk = 0.0052083 k( 128) = ( 0.3333333 0.4157639 -0.0187825), wk = 0.0052083 k( 129) = ( 0.3333333 0.4157639 0.1620096), wk = 0.0052083 k( 130) = ( 0.3333333 0.4157639 0.3428017), wk = 0.0052083 k( 131) = ( 0.3333333 -0.4649921 -0.3475190), wk = 0.0052083 k( 132) = ( 0.3333333 -0.4649921 -0.1667270), wk = 0.0052083 k( 133) = ( 0.3333333 -0.4649921 0.0140651), wk = 0.0052083 k( 134) = ( 0.3333333 -0.4649921 0.1948572), wk = 0.0052083 k( 135) = ( 0.3333333 -0.4649921 -1.0706874), wk = 0.0052083 k( 136) = ( 0.3333333 -0.4649921 -0.8898953), wk = 0.0052083 k( 137) = ( 0.3333333 -0.4649921 -0.7091032), wk = 0.0052083 k( 138) = ( 0.3333333 -0.4649921 -0.5283111), wk = 0.0052083 k( 139) = ( 0.3333333 -0.3391698 -0.2230744), wk = 0.0052083 k( 140) = ( 0.3333333 -0.3391698 -0.0422823), wk = 0.0052083 k( 141) = ( 0.3333333 -0.3391698 0.1385098), wk = 0.0052083 k( 142) = ( 0.3333333 -0.3391698 0.3193019), wk = 0.0052083 k( 143) = ( 0.3333333 -0.3391698 -0.9462427), wk = 0.0052083 k( 144) = ( 0.3333333 -0.3391698 -0.7654506), wk = 0.0052083 k( 145) = ( 0.3333333 -0.3391698 -0.5846585), wk = 0.0052083 k( 146) = ( 0.3333333 -0.3391698 -0.4038664), wk = 0.0052083 k( 147) = ( 0.3333333 -0.2133475 -0.0986297), wk = 0.0052083 k( 148) = ( 0.3333333 -0.2133475 0.0821624), wk = 0.0052083 k( 149) = ( 0.3333333 -0.2133475 0.2629545), wk = 0.0052083 k( 150) = ( 0.3333333 -0.2133475 0.4437466), wk = 0.0052083 k( 151) = ( 0.3333333 -0.2133475 -0.8217980), wk = 0.0052083 k( 152) = ( 0.3333333 -0.2133475 -0.6410059), wk = 0.0052083 k( 153) = ( 0.3333333 -0.2133475 -0.4602138), wk = 0.0052083 k( 154) = ( 0.3333333 -0.2133475 -0.2794217), wk = 0.0052083 k( 155) = ( 0.3333333 -0.0875253 0.0258150), wk = 0.0052083 k( 156) = ( 0.3333333 -0.0875253 0.2066071), wk = 0.0052083 k( 157) = ( 0.3333333 -0.0875253 0.3873992), wk = 0.0052083 k( 158) = ( 0.3333333 -0.0875253 0.5681912), wk = 0.0052083 k( 159) = ( 0.3333333 -0.0875253 -0.6973533), wk = 0.0052083 k( 160) = ( 0.3333333 -0.0875253 -0.5165612), wk = 0.0052083 k( 161) = ( 0.3333333 -0.0875253 -0.3357691), wk = 0.0052083 k( 162) = ( 0.3333333 -0.0875253 -0.1549771), wk = 0.0052083 k( 163) = ( -0.5000000 -0.0574456 -0.2253896), wk = 0.0026042 k( 164) = ( -0.5000000 -0.0574456 -0.0445975), wk = 0.0052083 k( 165) = ( -0.5000000 -0.0574456 0.1361946), wk = 0.0052083 k( 166) = ( -0.5000000 -0.0574456 0.3169867), wk = 0.0052083 k( 167) = ( -0.5000000 -0.0574456 -0.9485579), wk = 0.0026042 k( 168) = ( -0.5000000 0.0683767 -0.1009449), wk = 0.0052083 k( 169) = ( -0.5000000 0.0683767 0.0798472), wk = 0.0052083 k( 170) = ( -0.5000000 0.0683767 0.2606393), wk = 0.0052083 k( 171) = ( -0.5000000 0.0683767 0.4414314), wk = 0.0052083 k( 172) = ( -0.5000000 0.0683767 -0.8241132), wk = 0.0052083 k( 173) = ( -0.5000000 0.0683767 -0.6433211), wk = 0.0052083 k( 174) = ( -0.5000000 0.0683767 -0.4625290), wk = 0.0052083 k( 175) = ( -0.5000000 0.0683767 -0.2817369), wk = 0.0052083 k( 176) = ( -0.5000000 0.1941990 0.0234998), wk = 0.0052083 k( 177) = ( -0.5000000 0.1941990 0.2042919), wk = 0.0052083 k( 178) = ( -0.5000000 0.1941990 0.3850840), wk = 0.0052083 k( 179) = ( -0.5000000 0.1941990 0.5658760), wk = 0.0052083 k( 180) = ( -0.5000000 0.1941990 -0.6996685), wk = 0.0052083 k( 181) = ( -0.5000000 0.1941990 -0.5188764), wk = 0.0052083 k( 182) = ( -0.5000000 0.1941990 -0.3380843), wk = 0.0052083 k( 183) = ( -0.5000000 0.1941990 -0.1572923), wk = 0.0052083 k( 184) = ( -0.5000000 0.3200213 0.1479445), wk = 0.0052083 k( 185) = ( -0.5000000 0.3200213 0.3287366), wk = 0.0052083 k( 186) = ( -0.5000000 0.3200213 0.5095287), wk = 0.0052083 k( 187) = ( -0.5000000 0.3200213 0.6903207), wk = 0.0052083 k( 188) = ( -0.5000000 0.3200213 -0.5752238), wk = 0.0052083 k( 189) = ( -0.5000000 0.3200213 -0.3944317), wk = 0.0052083 k( 190) = ( -0.5000000 0.3200213 -0.2136396), wk = 0.0052083 k( 191) = ( -0.5000000 0.3200213 -0.0328476), wk = 0.0052083 k( 192) = ( -0.5000000 -0.5607347 -0.7231683), wk = 0.0026042 k( 193) = ( -0.5000000 -0.5607347 -0.5423762), wk = 0.0052083 k( 194) = ( -0.5000000 -0.5607347 -0.3615842), wk = 0.0052083 k( 195) = ( -0.5000000 -0.5607347 -0.1807921), wk = 0.0052083 k( 196) = ( -0.5000000 -0.5607347 -1.4463366), wk = 0.0026042 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026042 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0052083 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0026042 k( 6) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0052083 k( 7) = ( 0.0000000 0.1250000 0.1250000), wk = 0.0052083 k( 8) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0052083 k( 9) = ( 0.0000000 0.1250000 0.3750000), wk = 0.0052083 k( 10) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0052083 k( 11) = ( 0.0000000 0.1250000 -0.3750000), wk = 0.0052083 k( 12) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0052083 k( 13) = ( 0.0000000 0.1250000 -0.1250000), wk = 0.0052083 k( 14) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0052083 k( 15) = ( 0.0000000 0.2500000 0.1250000), wk = 0.0052083 k( 16) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0052083 k( 17) = ( 0.0000000 0.2500000 0.3750000), wk = 0.0052083 k( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0052083 k( 19) = ( 0.0000000 0.2500000 -0.3750000), wk = 0.0052083 k( 20) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0052083 k( 21) = ( 0.0000000 0.2500000 -0.1250000), wk = 0.0052083 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0052083 k( 23) = ( 0.0000000 0.3750000 0.1250000), wk = 0.0052083 k( 24) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0052083 k( 25) = ( 0.0000000 0.3750000 0.3750000), wk = 0.0052083 k( 26) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0052083 k( 27) = ( 0.0000000 0.3750000 -0.3750000), wk = 0.0052083 k( 28) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0052083 k( 29) = ( 0.0000000 0.3750000 -0.1250000), wk = 0.0052083 k( 30) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0026042 k( 31) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0052083 k( 32) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0052083 k( 33) = ( 0.0000000 -0.5000000 0.3750000), wk = 0.0052083 k( 34) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0026042 k( 35) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0052083 k( 36) = ( 0.1666667 0.0000000 0.1250000), wk = 0.0052083 k( 37) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0052083 k( 38) = ( 0.1666667 0.0000000 0.3750000), wk = 0.0052083 k( 39) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0052083 k( 40) = ( 0.1666667 0.0000000 -0.3750000), wk = 0.0052083 k( 41) = ( 0.1666667 0.0000000 -0.2500000), wk = 0.0052083 k( 42) = ( 0.1666667 0.0000000 -0.1250000), wk = 0.0052083 k( 43) = ( 0.1666667 0.1250000 0.0000000), wk = 0.0052083 k( 44) = ( 0.1666667 0.1250000 0.1250000), wk = 0.0052083 k( 45) = ( 0.1666667 0.1250000 0.2500000), wk = 0.0052083 k( 46) = ( 0.1666667 0.1250000 0.3750000), wk = 0.0052083 k( 47) = ( 0.1666667 0.1250000 -0.5000000), wk = 0.0052083 k( 48) = ( 0.1666667 0.1250000 -0.3750000), wk = 0.0052083 k( 49) = ( 0.1666667 0.1250000 -0.2500000), wk = 0.0052083 k( 50) = ( 0.1666667 0.1250000 -0.1250000), wk = 0.0052083 k( 51) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0052083 k( 52) = ( 0.1666667 0.2500000 0.1250000), wk = 0.0052083 k( 53) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0052083 k( 54) = ( 0.1666667 0.2500000 0.3750000), wk = 0.0052083 k( 55) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0052083 k( 56) = ( 0.1666667 0.2500000 -0.3750000), wk = 0.0052083 k( 57) = ( 0.1666667 0.2500000 -0.2500000), wk = 0.0052083 k( 58) = ( 0.1666667 0.2500000 -0.1250000), wk = 0.0052083 k( 59) = ( 0.1666667 0.3750000 -0.0000000), wk = 0.0052083 k( 60) = ( 0.1666667 0.3750000 0.1250000), wk = 0.0052083 k( 61) = ( 0.1666667 0.3750000 0.2500000), wk = 0.0052083 k( 62) = ( 0.1666667 0.3750000 0.3750000), wk = 0.0052083 k( 63) = ( 0.1666667 0.3750000 -0.5000000), wk = 0.0052083 k( 64) = ( 0.1666667 0.3750000 -0.3750000), wk = 0.0052083 k( 65) = ( 0.1666667 0.3750000 -0.2500000), wk = 0.0052083 k( 66) = ( 0.1666667 0.3750000 -0.1250000), wk = 0.0052083 k( 67) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0052083 k( 68) = ( 0.1666667 -0.5000000 0.1250000), wk = 0.0052083 k( 69) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0052083 k( 70) = ( 0.1666667 -0.5000000 0.3750000), wk = 0.0052083 k( 71) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0052083 k( 72) = ( 0.1666667 -0.5000000 -0.3750000), wk = 0.0052083 k( 73) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0052083 k( 74) = ( 0.1666667 -0.5000000 -0.1250000), wk = 0.0052083 k( 75) = ( 0.1666667 -0.3750000 0.0000000), wk = 0.0052083 k( 76) = ( 0.1666667 -0.3750000 0.1250000), wk = 0.0052083 k( 77) = ( 0.1666667 -0.3750000 0.2500000), wk = 0.0052083 k( 78) = ( 0.1666667 -0.3750000 0.3750000), wk = 0.0052083 k( 79) = ( 0.1666667 -0.3750000 -0.5000000), wk = 0.0052083 k( 80) = ( 0.1666667 -0.3750000 -0.3750000), wk = 0.0052083 k( 81) = ( 0.1666667 -0.3750000 -0.2500000), wk = 0.0052083 k( 82) = ( 0.1666667 -0.3750000 -0.1250000), wk = 0.0052083 k( 83) = ( 0.1666667 -0.2500000 -0.0000000), wk = 0.0052083 k( 84) = ( 0.1666667 -0.2500000 0.1250000), wk = 0.0052083 k( 85) = ( 0.1666667 -0.2500000 0.2500000), wk = 0.0052083 k( 86) = ( 0.1666667 -0.2500000 0.3750000), wk = 0.0052083 k( 87) = ( 0.1666667 -0.2500000 -0.5000000), wk = 0.0052083 k( 88) = ( 0.1666667 -0.2500000 -0.3750000), wk = 0.0052083 k( 89) = ( 0.1666667 -0.2500000 -0.2500000), wk = 0.0052083 k( 90) = ( 0.1666667 -0.2500000 -0.1250000), wk = 0.0052083 k( 91) = ( 0.1666667 -0.1250000 -0.0000000), wk = 0.0052083 k( 92) = ( 0.1666667 -0.1250000 0.1250000), wk = 0.0052083 k( 93) = ( 0.1666667 -0.1250000 0.2500000), wk = 0.0052083 k( 94) = ( 0.1666667 -0.1250000 0.3750000), wk = 0.0052083 k( 95) = ( 0.1666667 -0.1250000 -0.5000000), wk = 0.0052083 k( 96) = ( 0.1666667 -0.1250000 -0.3750000), wk = 0.0052083 k( 97) = ( 0.1666667 -0.1250000 -0.2500000), wk = 0.0052083 k( 98) = ( 0.1666667 -0.1250000 -0.1250000), wk = 0.0052083 k( 99) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0052083 k( 100) = ( 0.3333333 0.0000000 0.1250000), wk = 0.0052083 k( 101) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0052083 k( 102) = ( 0.3333333 0.0000000 0.3750000), wk = 0.0052083 k( 103) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0052083 k( 104) = ( 0.3333333 0.0000000 -0.3750000), wk = 0.0052083 k( 105) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0052083 k( 106) = ( 0.3333333 0.0000000 -0.1250000), wk = 0.0052083 k( 107) = ( 0.3333333 0.1250000 0.0000000), wk = 0.0052083 k( 108) = ( 0.3333333 0.1250000 0.1250000), wk = 0.0052083 k( 109) = ( 0.3333333 0.1250000 0.2500000), wk = 0.0052083 k( 110) = ( 0.3333333 0.1250000 0.3750000), wk = 0.0052083 k( 111) = ( 0.3333333 0.1250000 -0.5000000), wk = 0.0052083 k( 112) = ( 0.3333333 0.1250000 -0.3750000), wk = 0.0052083 k( 113) = ( 0.3333333 0.1250000 -0.2500000), wk = 0.0052083 k( 114) = ( 0.3333333 0.1250000 -0.1250000), wk = 0.0052083 k( 115) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0052083 k( 116) = ( 0.3333333 0.2500000 0.1250000), wk = 0.0052083 k( 117) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0052083 k( 118) = ( 0.3333333 0.2500000 0.3750000), wk = 0.0052083 k( 119) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0052083 k( 120) = ( 0.3333333 0.2500000 -0.3750000), wk = 0.0052083 k( 121) = ( 0.3333333 0.2500000 -0.2500000), wk = 0.0052083 k( 122) = ( 0.3333333 0.2500000 -0.1250000), wk = 0.0052083 k( 123) = ( 0.3333333 0.3750000 0.0000000), wk = 0.0052083 k( 124) = ( 0.3333333 0.3750000 0.1250000), wk = 0.0052083 k( 125) = ( 0.3333333 0.3750000 0.2500000), wk = 0.0052083 k( 126) = ( 0.3333333 0.3750000 0.3750000), wk = 0.0052083 k( 127) = ( 0.3333333 0.3750000 -0.5000000), wk = 0.0052083 k( 128) = ( 0.3333333 0.3750000 -0.3750000), wk = 0.0052083 k( 129) = ( 0.3333333 0.3750000 -0.2500000), wk = 0.0052083 k( 130) = ( 0.3333333 0.3750000 -0.1250000), wk = 0.0052083 k( 131) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0052083 k( 132) = ( 0.3333333 -0.5000000 0.1250000), wk = 0.0052083 k( 133) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0052083 k( 134) = ( 0.3333333 -0.5000000 0.3750000), wk = 0.0052083 k( 135) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0052083 k( 136) = ( 0.3333333 -0.5000000 -0.3750000), wk = 0.0052083 k( 137) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0052083 k( 138) = ( 0.3333333 -0.5000000 -0.1250000), wk = 0.0052083 k( 139) = ( 0.3333333 -0.3750000 -0.0000000), wk = 0.0052083 k( 140) = ( 0.3333333 -0.3750000 0.1250000), wk = 0.0052083 k( 141) = ( 0.3333333 -0.3750000 0.2500000), wk = 0.0052083 k( 142) = ( 0.3333333 -0.3750000 0.3750000), wk = 0.0052083 k( 143) = ( 0.3333333 -0.3750000 -0.5000000), wk = 0.0052083 k( 144) = ( 0.3333333 -0.3750000 -0.3750000), wk = 0.0052083 k( 145) = ( 0.3333333 -0.3750000 -0.2500000), wk = 0.0052083 k( 146) = ( 0.3333333 -0.3750000 -0.1250000), wk = 0.0052083 k( 147) = ( 0.3333333 -0.2500000 -0.0000000), wk = 0.0052083 k( 148) = ( 0.3333333 -0.2500000 0.1250000), wk = 0.0052083 k( 149) = ( 0.3333333 -0.2500000 0.2500000), wk = 0.0052083 k( 150) = ( 0.3333333 -0.2500000 0.3750000), wk = 0.0052083 k( 151) = ( 0.3333333 -0.2500000 -0.5000000), wk = 0.0052083 k( 152) = ( 0.3333333 -0.2500000 -0.3750000), wk = 0.0052083 k( 153) = ( 0.3333333 -0.2500000 -0.2500000), wk = 0.0052083 k( 154) = ( 0.3333333 -0.2500000 -0.1250000), wk = 0.0052083 k( 155) = ( 0.3333333 -0.1250000 -0.0000000), wk = 0.0052083 k( 156) = ( 0.3333333 -0.1250000 0.1250000), wk = 0.0052083 k( 157) = ( 0.3333333 -0.1250000 0.2500000), wk = 0.0052083 k( 158) = ( 0.3333333 -0.1250000 0.3750000), wk = 0.0052083 k( 159) = ( 0.3333333 -0.1250000 -0.5000000), wk = 0.0052083 k( 160) = ( 0.3333333 -0.1250000 -0.3750000), wk = 0.0052083 k( 161) = ( 0.3333333 -0.1250000 -0.2500000), wk = 0.0052083 k( 162) = ( 0.3333333 -0.1250000 -0.1250000), wk = 0.0052083 k( 163) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0026042 k( 164) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0052083 k( 165) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0052083 k( 166) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0052083 k( 167) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0026042 k( 168) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0052083 k( 169) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0052083 k( 170) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0052083 k( 171) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0052083 k( 172) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0052083 k( 173) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0052083 k( 174) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0052083 k( 175) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0052083 k( 176) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0052083 k( 177) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0052083 k( 178) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0052083 k( 179) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0052083 k( 180) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0052083 k( 181) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0052083 k( 182) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0052083 k( 183) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0052083 k( 184) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0052083 k( 185) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0052083 k( 186) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0052083 k( 187) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0052083 k( 188) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0052083 k( 189) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0052083 k( 190) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0052083 k( 191) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0052083 k( 192) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0026042 k( 193) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0052083 k( 194) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0052083 k( 195) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0052083 k( 196) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0026042 Dense grid: 36797 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 27683 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 162, 34) NL pseudopotentials 0.07 Mb ( 81, 56) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 768) G-vector shells 0.01 Mb ( 728) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 162, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.06 Mb ( 56, 2, 34) Arrays for rho mixing 0.28 Mb ( 2304, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 25.99370, renormalised to 26.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 44.1 secs per-process dynamical memory: 36.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 77.7 secs total energy = -182.51449999 Ry Harris-Foulkes estimate = -182.68559880 Ry estimated scf accuracy < 0.44608885 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-03, avg # of iterations = 1.3 total cpu time spent up to now is 95.6 secs total energy = -182.52625230 Ry Harris-Foulkes estimate = -182.55564189 Ry estimated scf accuracy < 0.07659081 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.95E-04, avg # of iterations = 3.4 total cpu time spent up to now is 123.4 secs total energy = -182.55257329 Ry Harris-Foulkes estimate = -182.57247252 Ry estimated scf accuracy < 0.04076416 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 3.1 total cpu time spent up to now is 146.9 secs total energy = -182.55822423 Ry Harris-Foulkes estimate = -182.56856099 Ry estimated scf accuracy < 0.02154219 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.29E-05, avg # of iterations = 3.8 total cpu time spent up to now is 169.1 secs total energy = -182.56328274 Ry Harris-Foulkes estimate = -182.56431570 Ry estimated scf accuracy < 0.00345542 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 3.3 total cpu time spent up to now is 192.4 secs total energy = -182.56373320 Ry Harris-Foulkes estimate = -182.56392468 Ry estimated scf accuracy < 0.00049026 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.89E-06, avg # of iterations = 3.7 total cpu time spent up to now is 220.0 secs total energy = -182.56398351 Ry Harris-Foulkes estimate = -182.56398957 Ry estimated scf accuracy < 0.00004563 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.75E-07, avg # of iterations = 3.0 total cpu time spent up to now is 242.1 secs total energy = -182.56398404 Ry Harris-Foulkes estimate = -182.56398998 Ry estimated scf accuracy < 0.00002204 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 2.6 total cpu time spent up to now is 262.3 secs total energy = -182.56398601 Ry Harris-Foulkes estimate = -182.56398680 Ry estimated scf accuracy < 0.00000241 Ry iteration # 10 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.26E-09, avg # of iterations = 3.4 total cpu time spent up to now is 286.8 secs total energy = -182.56398690 Ry Harris-Foulkes estimate = -182.56398689 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.79E-10, avg # of iterations = 3.6 total cpu time spent up to now is 312.1 secs total energy = -182.56398694 Ry Harris-Foulkes estimate = -182.56398694 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.79E-10, avg # of iterations = 1.0 total cpu time spent up to now is 328.8 secs total energy = -182.56398693 Ry Harris-Foulkes estimate = -182.56398694 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 2.6 total cpu time spent up to now is 350.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3487 PWs) bands (ev): -47.8826 -47.8826 -22.5958 -22.5958 -19.9304 -19.9304 -19.7624 -19.7624 -19.7353 -19.7353 -17.7724 -17.7724 -7.9305 -7.9305 -4.8475 -4.8475 -4.4486 -4.4486 -4.2507 -4.2507 -0.2089 -0.2089 0.7136 0.7136 1.2204 1.2204 4.7177 4.7177 7.6985 7.6985 12.3400 12.3400 13.7206 13.7206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1808 ( 3475 PWs) bands (ev): -47.8824 -47.8824 -22.5882 -22.5881 -19.9297 -19.9274 -19.7603 -19.7585 -19.7393 -19.7352 -17.7863 -17.7860 -7.9087 -7.9085 -4.9301 -4.9261 -4.4552 -4.4457 -4.2378 -4.2268 -0.2610 -0.2610 0.6504 0.6542 1.3071 1.3130 4.6599 4.6610 7.9901 7.9923 12.3795 12.3841 13.5268 13.5294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3616 ( 3454 PWs) bands (ev): -47.8819 -47.8819 -22.5665 -22.5663 -19.9329 -19.9270 -19.7611 -19.7591 -19.7456 -19.7381 -17.8057 -17.8054 -7.8684 -7.8683 -5.0266 -5.0224 -4.5741 -4.5718 -4.1607 -4.1538 -0.4173 -0.4164 0.5730 0.5767 1.4884 1.4949 4.5614 4.5626 8.7485 8.7515 12.3734 12.3808 13.0994 13.1030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5424 ( 3456 PWs) bands (ev): -47.8814 -47.8814 -22.5402 -22.5400 -19.9431 -19.9370 -19.7761 -19.7729 -19.7464 -19.7424 -17.8053 -17.8049 -7.8462 -7.8462 -5.0686 -5.0658 -4.6750 -4.6739 -4.1446 -4.1408 -0.6110 -0.6099 0.5628 0.5653 1.6514 1.6555 4.5067 4.5074 9.7149 9.7177 12.1446 12.1465 12.3164 12.3178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7232 ( 3460 PWs) bands (ev): -47.8812 -47.8812 -22.5278 -22.5278 -19.9475 -19.9475 -19.7833 -19.7833 -19.7453 -19.7453 -17.7991 -17.7991 -7.8422 -7.8422 -5.0820 -5.0820 -4.6956 -4.6956 -4.1564 -4.1564 -0.6993 -0.6993 0.5739 0.5739 1.7180 1.7180 4.4948 4.4948 10.3601 10.3601 11.6228 11.6228 12.1620 12.1620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1258 0.1244 ( 3466 PWs) bands (ev): -47.8824 -47.8824 -22.5886 -22.5886 -19.9308 -19.9289 -19.7623 -19.7609 -19.7378 -19.7346 -17.7790 -17.7790 -7.9442 -7.9441 -4.8205 -4.8205 -4.5314 -4.5215 -4.2606 -4.2498 -0.2552 -0.2549 0.7457 0.7462 1.2889 1.2898 4.6509 4.6520 7.9350 7.9365 12.1763 12.1770 13.9252 13.9259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1258 0.3052 ( 3471 PWs) bands (ev): -47.8819 -47.8819 -22.5719 -22.5717 -19.9312 -19.9270 -19.7607 -19.7585 -19.7426 -19.7365 -17.7945 -17.7943 -7.9211 -7.9210 -4.8981 -4.8938 -4.6359 -4.6312 -4.2197 -4.2108 -0.3897 -0.3894 0.7288 0.7311 1.4270 1.4310 4.5007 4.5022 8.5749 8.5773 12.1772 12.1807 13.5510 13.5558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1258 0.4860 ( 3455 PWs) bands (ev): -47.8814 -47.8814 -22.5479 -22.5477 -19.9379 -19.9317 -19.7692 -19.7662 -19.7449 -19.7402 -17.8041 -17.8038 -7.8892 -7.8891 -5.0228 -5.0188 -4.6853 -4.6839 -4.1752 -4.1698 -0.5567 -0.5562 0.6822 0.6834 1.5898 1.5928 4.4318 4.4335 9.5132 9.5158 12.0762 12.0801 12.5918 12.5940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1258 0.6668 ( 3463 PWs) bands (ev): -47.8812 -47.8812 -22.5305 -22.5304 -19.9462 -19.9427 -19.7820 -19.7782 -19.7450 -19.7436 -17.8019 -17.8016 -7.8686 -7.8684 -5.0714 -5.0696 -4.6919 -4.6903 -4.1702 -4.1679 -0.6634 -0.6622 0.6274 0.6287 1.6996 1.7002 4.4690 4.4707 10.3553 10.3572 11.6366 11.6398 12.0415 12.0444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1258-0.5987 ( 3459 PWs) bands (ev): -47.8814 -47.8814 -22.5348 -22.5346 -19.9456 -19.9401 -19.7804 -19.7759 -19.7460 -19.7422 -17.8093 -17.8088 -7.8538 -7.8536 -5.0657 -5.0637 -4.6746 -4.6719 -4.1455 -4.1429 -0.6151 -0.6129 0.5410 0.5447 1.7010 1.7055 4.5607 4.5622 9.9997 10.0023 11.7399 11.7418 12.1073 12.1096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1258-0.4179 ( 3454 PWs) bands (ev): -47.8818 -47.8818 -22.5580 -22.5578 -19.9349 -19.9277 -19.7639 -19.7612 -19.7458 -19.7388 -17.8219 -17.8214 -7.8514 -7.8513 -5.0792 -5.0758 -4.5640 -4.5628 -4.1168 -4.1119 -0.4307 -0.4280 0.4680 0.4729 1.5852 1.5923 4.6595 4.6608 9.0511 9.0545 11.9286 11.9333 12.5637 12.5651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1258-0.2371 ( 3467 PWs) bands (ev): -47.8823 -47.8823 -22.5819 -22.5818 -19.9277 -19.9243 -19.7566 -19.7543 -19.7407 -19.7351 -17.8125 -17.8121 -7.8810 -7.8809 -5.0542 -5.0502 -4.3958 -4.3915 -4.1702 -4.1628 -0.2502 -0.2491 0.5010 0.5057 1.4109 1.4188 4.7411 4.7421 8.2363 8.2393 12.0743 12.0803 12.9369 12.9406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1258-0.0563 ( 3462 PWs) bands (ev): -47.8825 -47.8825 -22.5928 -22.5927 -19.9288 -19.9284 -19.7606 -19.7599 -19.7350 -19.7350 -17.7865 -17.7862 -7.9271 -7.9270 -4.9345 -4.9307 -4.3464 -4.3417 -4.2672 -4.2671 -0.1949 -0.1949 0.6432 0.6471 1.2806 1.2865 4.7566 4.7566 7.8100 7.8116 12.1697 12.1735 13.3014 13.3046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2516 0.2489 ( 3460 PWs) bands (ev): -47.8819 -47.8819 -22.5710 -22.5709 -19.9304 -19.9277 -19.7615 -19.7600 -19.7391 -19.7350 -17.7949 -17.7949 -7.9755 -7.9754 -4.7564 -4.7561 -4.7221 -4.7148 -4.2607 -4.2521 -0.3678 -0.3675 0.8337 0.8343 1.4444 1.4456 4.5196 4.5208 8.5812 8.5830 11.8130 11.8143 13.6319 13.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2516 0.4297 ( 3463 PWs) bands (ev): -47.8814 -47.8814 -22.5533 -22.5531 -19.9326 -19.9280 -19.7636 -19.7610 -19.7412 -19.7368 -17.8065 -17.8062 -7.9556 -7.9555 -4.9432 -4.9385 -4.7059 -4.7038 -4.2222 -4.2164 -0.5039 -0.5032 0.8374 0.8382 1.5637 1.5651 4.3985 4.4001 9.4107 9.4126 11.6497 11.6522 12.8689 12.8717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2516 0.6105 ( 3468 PWs) bands (ev): -47.8812 -47.8812 -22.5370 -22.5368 -19.9400 -19.9351 -19.7749 -19.7696 -19.7426 -19.7401 -17.8085 -17.8081 -7.9311 -7.9308 -5.0328 -5.0299 -4.6953 -4.6924 -4.1975 -4.1938 -0.5910 -0.5896 0.7652 0.7670 1.6639 1.6649 4.4248 4.4273 10.3139 10.3159 11.2891 11.2908 12.2254 12.2276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2516 0.7913 ( 3462 PWs) bands (ev): -47.8814 -47.8814 -22.5348 -22.5347 -19.9438 -19.9385 -19.7797 -19.7736 -19.7438 -19.7403 -17.8139 -17.8133 -7.9056 -7.9053 -5.0302 -5.0277 -4.6773 -4.6734 -4.1712 -4.1691 -0.5635 -0.5609 0.6264 0.6304 1.7056 1.7097 4.5621 4.5649 10.3659 10.3684 11.0196 11.0206 12.1505 12.1524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2516-0.4743 ( 3469 PWs) bands (ev): -47.8818 -47.8818 -22.5514 -22.5512 -19.9364 -19.9285 -19.7677 -19.7628 -19.7437 -19.7381 -17.8338 -17.8330 -7.8800 -7.8799 -5.0627 -5.0601 -4.5762 -4.5731 -4.1151 -4.1119 -0.4090 -0.4054 0.4677 0.4730 1.6567 1.6630 4.7296 4.7320 9.4635 9.4666 10.9732 10.9747 12.5557 12.5578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2516-0.2935 ( 3460 PWs) bands (ev): -47.8822 -47.8822 -22.5735 -22.5734 -19.9260 -19.9214 -19.7537 -19.7508 -19.7409 -19.7343 -17.8425 -17.8420 -7.8798 -7.8797 -5.1051 -5.1020 -4.4092 -4.4083 -4.0990 -4.0945 -0.2273 -0.2248 0.4035 0.4081 1.5309 1.5379 4.8462 4.8475 8.6290 8.6321 11.0624 11.0640 12.7722 12.7737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2516-0.1127 ( 3468 PWs) bands (ev): -47.8825 -47.8825 -22.5853 -22.5852 -19.9251 -19.9244 -19.7557 -19.7547 -19.7344 -19.7343 -17.8206 -17.8201 -7.9201 -7.9199 -5.0450 -5.0415 -4.3072 -4.3071 -4.1914 -4.1870 -0.1624 -0.1623 0.5155 0.5190 1.4079 1.4143 4.8527 4.8527 8.1246 8.1272 11.4146 11.4168 12.8890 12.8915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2516 0.0681 ( 3458 PWs) bands (ev): -47.8823 -47.8823 -22.5830 -22.5829 -19.9302 -19.9281 -19.7621 -19.7603 -19.7366 -19.7337 -17.7950 -17.7947 -7.9655 -7.9654 -4.8904 -4.8871 -4.4561 -4.4484 -4.2562 -4.2469 -0.2340 -0.2338 0.7129 0.7152 1.3721 1.3760 4.7197 4.7207 8.1029 8.1049 11.7739 11.7763 13.2084 13.2135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3775 0.3733 ( 3463 PWs) bands (ev): -47.8814 -47.8814 -22.5533 -22.5532 -19.9298 -19.9278 -19.7615 -19.7611 -19.7373 -19.7350 -17.8109 -17.8109 -8.0050 -8.0049 -4.9063 -4.9028 -4.6929 -4.6929 -4.2596 -4.2554 -0.4793 -0.4791 0.9339 0.9343 1.5849 1.5857 4.4270 4.4278 9.4729 9.4744 11.2701 11.2715 12.8620 12.8643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3775 0.5541 ( 3466 PWs) bands (ev): -47.8812 -47.8812 -22.5433 -22.5432 -19.9329 -19.9295 -19.7665 -19.7628 -19.7386 -19.7363 -17.8150 -17.8147 -7.9919 -7.9918 -4.9914 -4.9890 -4.6880 -4.6849 -4.2346 -4.2315 -0.5400 -0.5391 0.9139 0.9152 1.6424 1.6433 4.4028 4.4047 10.2601 10.2613 10.8387 10.8408 12.5093 12.5119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3775 0.7349 ( 3464 PWs) bands (ev): -47.8814 -47.8814 -22.5403 -22.5402 -19.9384 -19.9338 -19.7740 -19.7681 -19.7404 -19.7378 -17.8163 -17.8158 -7.9697 -7.9694 -4.9710 -4.9679 -4.6952 -4.6906 -4.2020 -4.1997 -0.5064 -0.5046 0.7777 0.7808 1.6722 1.6751 4.5313 4.5342 10.2670 10.2681 10.7915 10.7937 12.3741 12.3767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3775 0.9157 ( 3461 PWs) bands (ev): -47.8818 -47.8818 -22.5505 -22.5504 -19.9360 -19.9289 -19.7690 -19.7634 -19.7405 -19.7365 -17.8343 -17.8335 -7.9343 -7.9340 -5.0069 -5.0044 -4.5945 -4.5904 -4.1425 -4.1412 -0.3712 -0.3681 0.5671 0.5713 1.6629 1.6672 4.7391 4.7420 9.7703 9.7719 10.3583 10.3597 12.7129 12.7168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3775-0.3498 ( 3464 PWs) bands (ev): -47.8822 -47.8822 -22.5678 -22.5677 -19.9257 -19.9202 -19.7539 -19.7507 -19.7389 -19.7332 -17.8587 -17.8581 -7.9041 -7.9040 -5.0945 -5.0929 -4.4310 -4.4291 -4.0817 -4.0797 -0.2032 -0.2002 0.4008 0.4047 1.6048 1.6093 4.9130 4.9147 9.1164 9.1187 10.1096 10.1105 12.8663 12.8690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3775-0.1690 ( 3471 PWs) bands (ev): -47.8824 -47.8824 -22.5777 -22.5777 -19.9212 -19.9207 -19.7504 -19.7497 -19.7334 -19.7332 -17.8548 -17.8545 -7.9150 -7.9149 -5.1002 -5.0981 -4.3455 -4.3455 -4.0960 -4.0933 -0.1314 -0.1314 0.4144 0.4163 1.5297 1.5335 4.9522 4.9522 8.5989 8.6015 10.3813 10.3816 12.8741 12.8747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3775 0.0117 ( 3462 PWs) bands (ev): -47.8822 -47.8822 -22.5746 -22.5745 -19.9286 -19.9250 -19.7601 -19.7571 -19.7362 -19.7329 -17.8250 -17.8245 -7.9623 -7.9622 -4.9886 -4.9859 -4.4258 -4.4242 -4.1808 -4.1766 -0.2087 -0.2076 0.6058 0.6071 1.4935 1.4961 4.8252 4.8265 8.4847 8.4870 10.9900 10.9913 12.8597 12.8642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3775 0.1925 ( 3461 PWs) bands (ev): -47.8818 -47.8818 -22.5645 -22.5644 -19.9314 -19.9287 -19.7641 -19.7618 -19.7373 -19.7346 -17.8068 -17.8065 -7.9999 -7.9997 -4.8411 -4.8375 -4.6432 -4.6407 -4.2460 -4.2405 -0.3538 -0.3533 0.8233 0.8234 1.5202 1.5216 4.6023 4.6038 8.8101 8.8121 11.4226 11.4245 13.0504 13.0557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5033-0.4978 ( 3460 PWs) bands (ev): -47.8812 -47.8812 -22.5459 -22.5459 -19.9288 -19.9288 -19.7617 -19.7617 -19.7355 -19.7355 -17.8176 -17.8176 -8.0166 -8.0166 -4.9792 -4.9792 -4.6671 -4.6671 -4.2587 -4.2587 -0.5247 -0.5247 0.9789 0.9789 1.6385 1.6385 4.4004 4.4004 10.2459 10.2459 10.6459 10.6459 12.5672 12.5672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5033-0.3170 ( 3464 PWs) bands (ev): -47.8814 -47.8814 -22.5479 -22.5479 -19.9323 -19.9297 -19.7665 -19.7630 -19.7371 -19.7359 -17.8151 -17.8148 -8.0102 -8.0100 -4.9212 -4.9184 -4.6953 -4.6913 -4.2426 -4.2400 -0.4794 -0.4786 0.9083 0.9096 1.6273 1.6285 4.4835 4.4852 9.7589 9.7603 11.0264 11.0279 12.7228 12.7247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5033-0.1362 ( 3459 PWs) bands (ev): -47.8818 -47.8818 -22.5560 -22.5559 -19.9339 -19.9290 -19.7674 -19.7629 -19.7380 -19.7352 -17.8232 -17.8226 -7.9828 -7.9825 -4.9301 -4.9270 -4.6156 -4.6119 -4.1881 -4.1855 -0.3511 -0.3494 0.7127 0.7149 1.6064 1.6080 4.6911 4.6936 9.2610 9.2629 10.8562 10.8579 12.8028 12.8094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5033 0.0446 ( 3459 PWs) bands (ev): -47.8822 -47.8822 -22.5683 -22.5682 -19.9268 -19.9217 -19.7568 -19.7532 -19.7368 -19.7326 -17.8514 -17.8508 -7.9377 -7.9375 -5.0537 -5.0524 -4.4354 -4.4336 -4.1104 -4.1091 -0.1948 -0.1926 0.4828 0.4851 1.5895 1.5906 4.9044 4.9062 9.0259 9.0278 10.1343 10.1356 12.9143 12.9180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5033-1.2209 ( 3474 PWs) bands (ev): -47.8824 -47.8824 -22.5746 -22.5746 -19.9194 -19.9194 -19.7480 -19.7480 -19.7327 -19.7327 -17.8690 -17.8690 -7.9135 -7.9135 -5.1126 -5.1126 -4.3611 -4.3611 -4.0666 -4.0666 -0.1190 -0.1190 0.3776 0.3776 1.5829 1.5829 4.9945 4.9945 9.0268 9.0268 9.7308 9.7308 12.9369 12.9369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0191 0.0751 ( 3463 PWs) bands (ev): -47.8825 -47.8825 -22.5906 -22.5905 -19.9278 -19.9272 -19.7593 -19.7583 -19.7348 -19.7348 -17.7965 -17.7961 -7.9248 -7.9247 -4.9760 -4.9720 -4.2936 -4.2887 -4.2770 -4.2770 -0.1852 -0.1851 0.6016 0.6057 1.3199 1.3264 4.7844 4.7844 7.8944 7.8964 11.9928 11.9968 13.1115 13.1153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0191 0.2559 ( 3463 PWs) bands (ev): -47.8823 -47.8823 -22.5791 -22.5790 -19.9270 -19.9232 -19.7554 -19.7529 -19.7409 -19.7350 -17.8230 -17.8226 -7.8773 -7.8772 -5.0799 -5.0760 -4.3960 -4.3936 -4.1418 -4.1357 -0.2436 -0.2420 0.4593 0.4639 1.4523 1.4601 4.7767 4.7777 8.3526 8.3558 11.7725 11.7766 12.8328 12.8350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0191 0.4367 ( 3453 PWs) bands (ev): -47.8818 -47.8818 -22.5554 -22.5552 -19.9355 -19.9280 -19.7653 -19.7618 -19.7452 -19.7387 -17.8268 -17.8262 -7.8564 -7.8563 -5.0799 -5.0768 -4.5672 -4.5653 -4.1114 -4.1070 -0.4274 -0.4242 0.4555 0.4607 1.6146 1.6216 4.6887 4.6903 9.1769 9.1802 11.6153 11.6184 12.5265 12.5278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0191 0.6175 ( 3466 PWs) bands (ev): -47.8814 -47.8814 -22.5341 -22.5340 -19.9455 -19.9401 -19.7808 -19.7757 -19.7455 -19.7418 -17.8109 -17.8103 -7.8674 -7.8672 -5.0571 -5.0551 -4.6742 -4.6710 -4.1527 -4.1504 -0.6022 -0.5997 0.5585 0.5624 1.7080 1.7124 4.5666 4.5686 10.1157 10.1183 11.5090 11.5107 12.1009 12.1029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0191-0.6480 ( 3460 PWs) bands (ev): -47.8812 -47.8812 -22.5324 -22.5323 -19.9445 -19.9402 -19.7801 -19.7755 -19.7444 -19.7425 -17.8038 -17.8035 -7.8871 -7.8869 -5.0615 -5.0592 -4.6917 -4.6896 -4.1784 -4.1755 -0.6399 -0.6386 0.6666 0.6682 1.6878 1.6886 4.4536 4.4557 10.3466 10.3487 11.5735 11.5759 12.0471 12.0493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0191-0.4672 ( 3459 PWs) bands (ev): -47.8814 -47.8814 -22.5501 -22.5499 -19.9360 -19.9302 -19.7671 -19.7640 -19.7439 -19.7391 -17.8045 -17.8042 -7.9108 -7.9106 -4.9970 -4.9927 -4.6930 -4.6913 -4.1897 -4.1840 -0.5367 -0.5360 0.7345 0.7354 1.5755 1.5779 4.4138 4.4156 9.4653 9.4677 11.9459 11.9493 12.7106 12.7128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0191-0.2865 ( 3466 PWs) bands (ev): -47.8819 -47.8819 -22.5723 -22.5722 -19.9308 -19.9271 -19.7609 -19.7588 -19.7413 -19.7359 -17.7932 -17.7931 -7.9409 -7.9409 -4.8455 -4.8415 -4.6669 -4.6617 -4.2369 -4.2278 -0.3815 -0.3811 0.7745 0.7761 1.4237 1.4264 4.4976 4.4991 8.5542 8.5564 12.0579 12.0604 13.6263 13.6298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0191-0.1057 ( 3459 PWs) bands (ev): -47.8823 -47.8823 -22.5873 -22.5873 -19.9307 -19.9290 -19.7624 -19.7610 -19.7373 -19.7342 -17.7819 -17.7818 -7.9537 -7.9536 -4.8284 -4.8265 -4.5168 -4.5071 -4.2644 -4.2538 -0.2494 -0.2492 0.7475 0.7488 1.3076 1.3097 4.6664 4.6674 7.9658 7.9673 12.0708 12.0721 13.7617 13.7651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1450 0.1996 ( 3464 PWs) bands (ev): -47.8823 -47.8823 -22.5803 -22.5802 -19.9298 -19.9273 -19.7616 -19.7594 -19.7364 -19.7334 -17.8043 -17.8039 -7.9673 -7.9671 -4.9262 -4.9229 -4.4355 -4.4300 -4.2375 -4.2299 -0.2253 -0.2249 0.6823 0.6844 1.4117 1.4156 4.7538 4.7549 8.2080 8.2101 11.5548 11.5572 13.0147 13.0199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1450 0.3804 ( 3461 PWs) bands (ev): -47.8818 -47.8818 -22.5615 -22.5614 -19.9329 -19.9274 -19.7644 -19.7602 -19.7416 -19.7360 -17.8172 -17.8166 -7.9010 -7.9009 -5.0277 -5.0244 -4.5768 -4.5748 -4.1538 -4.1491 -0.3917 -0.3901 0.5849 0.5872 1.5605 1.5645 4.6388 4.6410 8.9926 8.9955 11.5312 11.5345 12.9564 12.9605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1450 0.5612 ( 3456 PWs) bands (ev): -47.8814 -47.8814 -22.5394 -22.5393 -19.9436 -19.9368 -19.7797 -19.7724 -19.7429 -19.7394 -17.8084 -17.8077 -7.8610 -7.8608 -5.0917 -5.0889 -4.6546 -4.6509 -4.1573 -4.1545 -0.5718 -0.5696 0.5609 0.5628 1.6805 1.6830 4.5356 4.5388 9.9726 9.9755 11.6068 11.6103 12.2480 12.2491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1450 0.7420 ( 3462 PWs) bands (ev): -47.8812 -47.8812 -22.5308 -22.5308 -19.9485 -19.9427 -19.7862 -19.7784 -19.7425 -19.7410 -17.8003 -17.7997 -7.8564 -7.8561 -5.1156 -5.1133 -4.6619 -4.6586 -4.1793 -4.1778 -0.6427 -0.6407 0.5845 0.5852 1.7156 1.7158 4.4837 4.4871 10.5854 10.5885 11.5576 11.5594 11.8125 11.8164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1450-0.5236 ( 3461 PWs) bands (ev): -47.8814 -47.8814 -22.5432 -22.5431 -19.9408 -19.9343 -19.7759 -19.7694 -19.7425 -19.7388 -17.8076 -17.8070 -7.8814 -7.8813 -5.0624 -5.0592 -4.6687 -4.6651 -4.1667 -4.1630 -0.5566 -0.5550 0.6221 0.6231 1.6518 1.6539 4.5039 4.5068 9.7929 9.7955 11.6856 11.6895 12.4646 12.4655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1450-0.3428 ( 3459 PWs) bands (ev): -47.8819 -47.8819 -22.5651 -22.5650 -19.9319 -19.9275 -19.7635 -19.7601 -19.7403 -19.7354 -17.8087 -17.8083 -7.9362 -7.9360 -4.9540 -4.9504 -4.6000 -4.5980 -4.1950 -4.1893 -0.3799 -0.3790 0.6896 0.6911 1.5186 1.5218 4.5966 4.5984 8.8244 8.8269 11.6601 11.6635 13.1425 13.1479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1450-0.1620 ( 3462 PWs) bands (ev): -47.8823 -47.8823 -22.5817 -22.5817 -19.9311 -19.9295 -19.7637 -19.7622 -19.7356 -19.7333 -17.7931 -17.7929 -7.9962 -7.9961 -4.8306 -4.8280 -4.4848 -4.4767 -4.2776 -4.2683 -0.2244 -0.2242 0.7729 0.7742 1.3780 1.3804 4.7286 4.7295 8.1015 8.1031 11.6500 11.6516 13.1496 13.1539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1450 0.0188 ( 3454 PWs) bands (ev): -47.8825 -47.8825 -22.5871 -22.5871 -19.9319 -19.9313 -19.7650 -19.7642 -19.7332 -19.7331 -17.7871 -17.7870 -8.0123 -8.0123 -4.8067 -4.8052 -4.4151 -4.4134 -4.2953 -4.2953 -0.1636 -0.1636 0.7812 0.7820 1.3267 1.3280 4.8044 4.8044 7.8643 7.8648 11.6277 11.6284 13.0880 13.0906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2708 0.3240 ( 3460 PWs) bands (ev): -47.8818 -47.8818 -22.5616 -22.5616 -19.9322 -19.9288 -19.7653 -19.7622 -19.7373 -19.7347 -17.8123 -17.8119 -7.9987 -7.9985 -4.8719 -4.8684 -4.6303 -4.6276 -4.2279 -4.2236 -0.3512 -0.3503 0.7952 0.7958 1.5500 1.5510 4.6343 4.6361 8.9373 8.9393 11.2569 11.2588 12.9119 12.9180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2708 0.5048 ( 3460 PWs) bands (ev): -47.8814 -47.8814 -22.5441 -22.5441 -19.9389 -19.9330 -19.7748 -19.7676 -19.7401 -19.7371 -17.8104 -17.8098 -7.9187 -7.9185 -5.0292 -5.0258 -4.6806 -4.6761 -4.1829 -4.1796 -0.5272 -0.5255 0.6915 0.6923 1.6565 1.6572 4.5091 4.5124 9.8827 9.8849 11.2984 11.3014 12.6687 12.6710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2708 0.6856 ( 3475 PWs) bands (ev): -47.8812 -47.8812 -22.5328 -22.5328 -19.9474 -19.9405 -19.7858 -19.7763 -19.7409 -19.7390 -17.8015 -17.8007 -7.8701 -7.8698 -5.1198 -5.1171 -4.6545 -4.6506 -4.1893 -4.1872 -0.6130 -0.6108 0.6064 0.6073 1.7115 1.7119 4.4762 4.4803 10.7481 10.7515 11.2408 11.2430 11.9041 11.9052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2708 0.8664 ( 3473 PWs) bands (ev): -47.8814 -47.8814 -22.5387 -22.5387 -19.9443 -19.9369 -19.7815 -19.7726 -19.7412 -19.7381 -17.8100 -17.8091 -7.8672 -7.8670 -5.1056 -5.1027 -4.6415 -4.6371 -4.1642 -4.1622 -0.5507 -0.5482 0.5566 0.5582 1.6947 1.6959 4.5482 4.5521 10.2292 10.2319 11.1913 11.1942 12.2645 12.2654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2708-0.3991 ( 3465 PWs) bands (ev): -47.8818 -47.8818 -22.5571 -22.5571 -19.9336 -19.9278 -19.7667 -19.7613 -19.7399 -19.7353 -17.8258 -17.8251 -7.9164 -7.9162 -5.0311 -5.0283 -4.5813 -4.5781 -4.1445 -4.1416 -0.3756 -0.3734 0.5774 0.5790 1.6104 1.6119 4.6898 4.6926 9.2745 9.2770 10.9545 10.9566 13.0220 13.0272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2708-0.2184 ( 3459 PWs) bands (ev): -47.8822 -47.8822 -22.5730 -22.5730 -19.9306 -19.9267 -19.7629 -19.7596 -19.7351 -19.7329 -17.8204 -17.8199 -8.0026 -8.0024 -4.9251 -4.9227 -4.4412 -4.4393 -4.2159 -4.2118 -0.1970 -0.1961 0.6876 0.6883 1.4941 1.4952 4.8303 4.8315 8.4695 8.4715 10.9433 10.9443 12.7230 12.7281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2708-0.0376 ( 3465 PWs) bands (ev): -47.8824 -47.8824 -22.5783 -22.5783 -19.9341 -19.9319 -19.7676 -19.7654 -19.7326 -19.7324 -17.8020 -17.8017 -8.0701 -8.0700 -4.7905 -4.7886 -4.3705 -4.3684 -4.3339 -4.3338 -0.1238 -0.1238 0.8246 0.8247 1.4143 1.4146 4.8840 4.8840 8.0769 8.0777 11.1375 11.1382 12.4289 12.4321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2708 0.1432 ( 3460 PWs) bands (ev): -47.8822 -47.8822 -22.5740 -22.5740 -19.9333 -19.9322 -19.7668 -19.7658 -19.7339 -19.7331 -17.8007 -17.8006 -8.0668 -8.0666 -4.7488 -4.7477 -4.5060 -4.4991 -4.3106 -4.3031 -0.1886 -0.1883 0.8676 0.8678 1.4409 1.4417 4.7955 4.7961 8.2577 8.2590 11.2508 11.2512 12.5271 12.5291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3966 0.4485 ( 3466 PWs) bands (ev): -47.8814 -47.8814 -22.5454 -22.5454 -19.9342 -19.9308 -19.7689 -19.7644 -19.7381 -19.7364 -17.8159 -17.8155 -8.0011 -8.0009 -4.9341 -4.9310 -4.6989 -4.6944 -4.2286 -4.2260 -0.4848 -0.4837 0.8731 0.8750 1.6424 1.6441 4.5012 4.5035 9.9068 9.9081 10.9559 10.9578 12.6126 12.6148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3966 0.6293 ( 3463 PWs) bands (ev): -47.8812 -47.8812 -22.5372 -22.5372 -19.9414 -19.9356 -19.7787 -19.7706 -19.7397 -19.7378 -17.8067 -17.8061 -7.9201 -7.9198 -5.0589 -5.0561 -4.6895 -4.6850 -4.1973 -4.1943 -0.5852 -0.5835 0.7267 0.7280 1.6879 1.6887 4.4523 4.4559 10.6401 10.6415 10.8564 10.8599 12.3950 12.3994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3966 0.8100 ( 3468 PWs) bands (ev): -47.8814 -47.8814 -22.5395 -22.5395 -19.9435 -19.9362 -19.7807 -19.7718 -19.7407 -19.7377 -17.8103 -17.8095 -7.8768 -7.8766 -5.0954 -5.0924 -4.6467 -4.6422 -4.1673 -4.1651 -0.5436 -0.5411 0.5781 0.5795 1.6909 1.6914 4.5440 4.5480 10.2133 10.2158 11.1482 11.1512 12.3305 12.3311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3966 0.9908 ( 3460 PWs) bands (ev): -47.8818 -47.8818 -22.5531 -22.5531 -19.9347 -19.9278 -19.7680 -19.7617 -19.7405 -19.7356 -17.8345 -17.8337 -7.8926 -7.8924 -5.0745 -5.0721 -4.5703 -4.5663 -4.1194 -4.1182 -0.3789 -0.3758 0.4959 0.4987 1.6544 1.6560 4.7295 4.7327 9.7022 9.7040 10.4261 10.4277 12.9849 12.9878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3966-0.2747 ( 3455 PWs) bands (ev): -47.8822 -47.8822 -22.5663 -22.5662 -19.9290 -19.9228 -19.7599 -19.7554 -19.7361 -19.7330 -17.8480 -17.8474 -7.9716 -7.9713 -5.0039 -5.0026 -4.4460 -4.4443 -4.1368 -4.1358 -0.1850 -0.1829 0.5426 0.5456 1.5932 1.5959 4.9106 4.9123 9.0243 9.0259 10.1261 10.1275 12.7620 12.7665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3966-0.0939 ( 3443 PWs) bands (ev): -47.8823 -47.8823 -22.5692 -22.5692 -19.9336 -19.9272 -19.7668 -19.7606 -19.7332 -19.7324 -17.8326 -17.8320 -8.0700 -8.0698 -4.8725 -4.8712 -4.3730 -4.3729 -4.2441 -4.2429 -0.0902 -0.0902 0.7184 0.7215 1.5339 1.5371 4.9792 4.9792 8.5387 8.5399 10.3469 10.3476 12.3132 12.3177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3966 0.0869 ( 3454 PWs) bands (ev): -47.8822 -47.8822 -22.5639 -22.5639 -19.9364 -19.9336 -19.7702 -19.7677 -19.7344 -19.7336 -17.8147 -17.8145 -8.1181 -8.1179 -4.7279 -4.7267 -4.4999 -4.4969 -4.3128 -4.3090 -0.1504 -0.1497 0.9120 0.9140 1.5142 1.5163 4.8771 4.8777 8.5582 8.5592 10.8204 10.8209 12.0012 12.0040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3966 0.2677 ( 3464 PWs) bands (ev): -47.8818 -47.8818 -22.5556 -22.5555 -19.9332 -19.9320 -19.7669 -19.7660 -19.7364 -19.7352 -17.8150 -17.8149 -8.0849 -8.0846 -4.7302 -4.7265 -4.6734 -4.6702 -4.2942 -4.2917 -0.3087 -0.3079 0.9619 0.9630 1.5671 1.5684 4.6724 4.6730 9.0796 9.0809 11.0216 11.0224 12.3139 12.3168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4841-0.4226 ( 3467 PWs) bands (ev): -47.8812 -47.8812 -22.5415 -22.5413 -19.9351 -19.9309 -19.7691 -19.7645 -19.7400 -19.7374 -17.8131 -17.8127 -7.9743 -7.9741 -5.0024 -4.9996 -4.6942 -4.6909 -4.2213 -4.2177 -0.5527 -0.5516 0.8692 0.8708 1.6471 1.6481 4.4071 4.4093 10.2750 10.2764 10.9719 10.9740 12.4391 12.4420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4841-0.2419 ( 3459 PWs) bands (ev): -47.8814 -47.8814 -22.5450 -22.5449 -19.9389 -19.9328 -19.7740 -19.7675 -19.7413 -19.7378 -17.8084 -17.8078 -7.9044 -7.9042 -5.0368 -5.0334 -4.6786 -4.6747 -4.1780 -4.1742 -0.5390 -0.5376 0.6743 0.6748 1.6425 1.6440 4.4932 4.4962 9.7579 9.7603 11.5465 11.5499 12.6447 12.6461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4841-0.0611 ( 3465 PWs) bands (ev): -47.8818 -47.8818 -22.5555 -22.5554 -19.9345 -19.9276 -19.7666 -19.7612 -19.7421 -19.7364 -17.8297 -17.8290 -7.8776 -7.8774 -5.0803 -5.0776 -4.5664 -4.5632 -4.1185 -4.1154 -0.3952 -0.3924 0.4872 0.4905 1.6272 1.6311 4.7038 4.7065 9.3469 9.3498 11.0011 11.0031 12.8391 12.8410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4841 0.1197 ( 3459 PWs) bands (ev): -47.8822 -47.8822 -22.5656 -22.5655 -19.9274 -19.9203 -19.7558 -19.7518 -19.7386 -19.7339 -17.8596 -17.8590 -7.9193 -7.9191 -5.0680 -5.0664 -4.4388 -4.4369 -4.0915 -4.0893 -0.1989 -0.1956 0.4121 0.4172 1.6196 1.6256 4.9244 4.9260 9.1730 9.1753 10.0823 10.0832 12.7008 12.7041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4841-1.1458 ( 3450 PWs) bands (ev): -47.8823 -47.8823 -22.5654 -22.5652 -19.9306 -19.9210 -19.7621 -19.7532 -19.7344 -19.7333 -17.8609 -17.8602 -8.0153 -8.0150 -4.9593 -4.9586 -4.3885 -4.3885 -4.1519 -4.1507 -0.0813 -0.0813 0.5205 0.5257 1.6212 1.6284 5.0324 5.0324 9.1361 9.1365 9.6785 9.6803 12.3837 12.3876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4841-0.9650 ( 3446 PWs) bands (ev): -47.8821 -47.8821 -22.5559 -22.5558 -19.9376 -19.9298 -19.7710 -19.7641 -19.7368 -19.7349 -17.8380 -17.8374 -8.0993 -8.0990 -4.8030 -4.8018 -4.4931 -4.4913 -4.2416 -4.2412 -0.1361 -0.1344 0.7779 0.7837 1.6124 1.6191 4.9501 4.9512 9.1109 9.1118 10.1281 10.1295 12.0955 12.1001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4841-0.7842 ( 3458 PWs) bands (ev): -47.8817 -47.8817 -22.5470 -22.5468 -19.9367 -19.9336 -19.7702 -19.7680 -19.7397 -19.7362 -17.8239 -17.8237 -8.1136 -8.1132 -4.7390 -4.7359 -4.6530 -4.6492 -4.2886 -4.2877 -0.2837 -0.2823 0.9829 0.9861 1.6029 1.6062 4.7235 4.7244 9.4668 9.4676 10.7526 10.7540 11.9598 11.9638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4841-0.6034 ( 3479 PWs) bands (ev): -47.8814 -47.8814 -22.5427 -22.5425 -19.9333 -19.9302 -19.7656 -19.7643 -19.7401 -19.7365 -17.8217 -17.8216 -8.0578 -8.0574 -4.9141 -4.9128 -4.6505 -4.6494 -4.2674 -4.2656 -0.4444 -0.4432 0.9965 0.9980 1.6270 1.6281 4.4988 4.4996 10.1054 10.1059 10.7951 10.7967 12.3561 12.3580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3583-0.2982 ( 3454 PWs) bands (ev): -47.8814 -47.8814 -22.5520 -22.5518 -19.9341 -19.9289 -19.7651 -19.7622 -19.7426 -19.7379 -17.8053 -17.8051 -7.9334 -7.9333 -4.9693 -4.9647 -4.7008 -4.6988 -4.2056 -4.1998 -0.5187 -0.5180 0.7875 0.7883 1.5666 1.5685 4.4024 4.4042 9.4302 9.4324 11.7987 11.8017 12.8090 12.8114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3583-0.1174 ( 3456 PWs) bands (ev): -47.8818 -47.8818 -22.5628 -22.5626 -19.9331 -19.9272 -19.7633 -19.7598 -19.7435 -19.7370 -17.8143 -17.8138 -7.8808 -7.8807 -5.0410 -5.0374 -4.5707 -4.5692 -4.1488 -4.1434 -0.4063 -0.4048 0.5586 0.5617 1.5412 1.5467 4.6175 4.6193 8.9118 8.9149 11.8628 11.8676 12.8745 12.8785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3583 0.0634 ( 3464 PWs) bands (ev): -47.8822 -47.8822 -22.5713 -22.5711 -19.9267 -19.9206 -19.7533 -19.7502 -19.7418 -19.7352 -17.8483 -17.8478 -7.8734 -7.8733 -5.1097 -5.1066 -4.4138 -4.4130 -4.0863 -4.0817 -0.2282 -0.2249 0.3660 0.3717 1.5554 1.5636 4.8639 4.8651 8.7017 8.7050 11.0546 11.0562 12.6047 12.6070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3583 0.2442 ( 3464 PWs) bands (ev): -47.8824 -47.8824 -22.5689 -22.5687 -19.9270 -19.9173 -19.7559 -19.7469 -19.7356 -19.7348 -17.8701 -17.8698 -7.9327 -7.9325 -5.0544 -5.0519 -4.3732 -4.3731 -4.0918 -4.0879 -0.1012 -0.1012 0.3411 0.3469 1.6145 1.6241 5.0096 5.0096 8.8640 8.8668 10.3098 10.3103 12.2362 12.2395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3583-1.0214 ( 3454 PWs) bands (ev): -47.8821 -47.8821 -22.5548 -22.5545 -19.9356 -19.9244 -19.7673 -19.7577 -19.7391 -19.7365 -17.8568 -17.8561 -8.0218 -8.0215 -4.9041 -4.9021 -4.4797 -4.4776 -4.1700 -4.1671 -0.1607 -0.1573 0.5547 0.5623 1.6716 1.6812 4.9731 4.9742 9.4059 9.4078 10.0076 10.0085 12.0136 12.0169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3583-0.8406 ( 3452 PWs) bands (ev): -47.8817 -47.8817 -22.5408 -22.5405 -19.9399 -19.9337 -19.7729 -19.7683 -19.7435 -19.7383 -17.8337 -17.8332 -8.0742 -8.0738 -4.7913 -4.7883 -4.6530 -4.6488 -4.2396 -4.2373 -0.3069 -0.3042 0.8335 0.8402 1.6673 1.6749 4.7634 4.7649 10.0779 10.0785 10.2830 10.2840 11.9681 11.9724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3583-0.6598 ( 3469 PWs) bands (ev): -47.8813 -47.8813 -22.5375 -22.5372 -19.9362 -19.9317 -19.7678 -19.7656 -19.7443 -19.7385 -17.8244 -17.8242 -8.0602 -8.0597 -4.9228 -4.9202 -4.6426 -4.6416 -4.2571 -4.2537 -0.4369 -0.4352 0.9828 0.9858 1.6284 1.6311 4.5027 4.5040 10.4954 10.4958 10.7405 10.7431 12.0052 12.0082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3583-0.4790 ( 3470 PWs) bands (ev): -47.8812 -47.8812 -22.5430 -22.5428 -19.9331 -19.9280 -19.7626 -19.7617 -19.7425 -19.7374 -17.8167 -17.8167 -8.0014 -8.0011 -4.9938 -4.9899 -4.6672 -4.6666 -4.2375 -4.2325 -0.5191 -0.5178 0.9464 0.9479 1.6009 1.6013 4.3518 4.3531 10.1166 10.1172 11.2139 11.2158 12.3016 12.3041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2325-0.1738 ( 3472 PWs) bands (ev): -47.8819 -47.8819 -22.5707 -22.5705 -19.9317 -19.9270 -19.7607 -19.7584 -19.7439 -19.7371 -17.7972 -17.7969 -7.9015 -7.9014 -4.9475 -4.9431 -4.6093 -4.6052 -4.2006 -4.1922 -0.3987 -0.3986 0.6772 0.6800 1.4399 1.4449 4.5131 4.5146 8.6156 8.6183 12.2815 12.2864 13.4340 13.4392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2325 0.0070 ( 3465 PWs) bands (ev): -47.8823 -47.8823 -22.5800 -22.5798 -19.9273 -19.9231 -19.7550 -19.7524 -19.7421 -19.7357 -17.8209 -17.8205 -7.8630 -7.8629 -5.0889 -5.0848 -4.3914 -4.3885 -4.1402 -4.1335 -0.2513 -0.2496 0.4379 0.4432 1.4399 1.4486 4.7628 4.7636 8.3145 8.3178 12.1041 12.1108 12.7613 12.7636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2325 0.1878 ( 3453 PWs) bands (ev): -47.8824 -47.8824 -22.5778 -22.5775 -19.9245 -19.9178 -19.7518 -19.7451 -19.7368 -19.7365 -17.8549 -17.8548 -7.8664 -7.8663 -5.1272 -5.1234 -4.3351 -4.3350 -4.0793 -4.0738 -0.1393 -0.1393 0.2832 0.2889 1.5211 1.5315 4.9263 4.9263 8.4404 8.4437 11.4115 11.4139 12.2072 12.2100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2325 0.3686 ( 3453 PWs) bands (ev): -47.8822 -47.8822 -22.5611 -22.5608 -19.9317 -19.9207 -19.7601 -19.7520 -19.7408 -19.7377 -17.8601 -17.8596 -7.9232 -7.9230 -5.0253 -5.0222 -4.4480 -4.4469 -4.1053 -4.1005 -0.2091 -0.2042 0.3764 0.3847 1.6419 1.6525 4.9329 4.9334 8.9682 8.9713 10.9831 10.9844 11.8400 11.8434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2325-0.8969 ( 3457 PWs) bands (ev): -47.8817 -47.8817 -22.5406 -22.5404 -19.9408 -19.9323 -19.7729 -19.7668 -19.7459 -19.7401 -17.8385 -17.8378 -7.9869 -7.9865 -4.8886 -4.8868 -4.6322 -4.6290 -4.1804 -4.1767 -0.3749 -0.3707 0.6263 0.6342 1.7065 1.7155 4.7778 4.7787 9.7839 9.7861 10.9279 10.9291 11.7219 11.7253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2325-0.7161 ( 3465 PWs) bands (ev): -47.8813 -47.8813 -22.5328 -22.5325 -19.9402 -19.9360 -19.7727 -19.7703 -19.7471 -19.7412 -17.8222 -17.8220 -8.0093 -8.0089 -4.9358 -4.9335 -4.6710 -4.6695 -4.2226 -4.2189 -0.4922 -0.4898 0.8428 0.8481 1.6697 1.6749 4.5301 4.5314 10.5083 10.5100 11.1069 11.1090 11.7204 11.7229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2325-0.5353 ( 3465 PWs) bands (ev): -47.8812 -47.8812 -22.5411 -22.5408 -19.9350 -19.9289 -19.7637 -19.7626 -19.7452 -19.7393 -17.8156 -17.8155 -7.9878 -7.9875 -5.0015 -4.9970 -4.6700 -4.6695 -4.2240 -4.2183 -0.5251 -0.5236 0.9152 0.9172 1.5899 1.5906 4.3365 4.3381 10.1095 10.1103 11.5588 11.5606 12.0818 12.0851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2325-0.3546 ( 3464 PWs) bands (ev): -47.8815 -47.8815 -22.5563 -22.5561 -19.9320 -19.9265 -19.7598 -19.7589 -19.7439 -19.7377 -17.8029 -17.8029 -7.9472 -7.9471 -4.9244 -4.9182 -4.7196 -4.7194 -4.2225 -4.2147 -0.4953 -0.4943 0.8518 0.8532 1.5058 1.5069 4.3280 4.3296 9.2751 9.2766 11.9740 11.9764 12.8329 12.8361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1067-0.0493 ( 3470 PWs) bands (ev): -47.8824 -47.8824 -22.5866 -22.5865 -19.9291 -19.9264 -19.7591 -19.7572 -19.7398 -19.7352 -17.7935 -17.7932 -7.8974 -7.8973 -4.9776 -4.9734 -4.4243 -4.4158 -4.2218 -4.2115 -0.2591 -0.2589 0.6003 0.6047 1.3358 1.3428 4.6806 4.6817 8.0534 8.0559 12.3717 12.3779 13.3282 13.3320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1067 0.1315 ( 3471 PWs) bands (ev): -47.8825 -47.8825 -22.5867 -22.5866 -19.9245 -19.9221 -19.7529 -19.7509 -19.7366 -19.7365 -17.8245 -17.8241 -7.8615 -7.8614 -5.1099 -5.1056 -4.2960 -4.2959 -4.1501 -4.1443 -0.1746 -0.1746 0.3897 0.3951 1.4012 1.4108 4.8337 4.8337 8.1086 8.1116 12.1127 12.1200 12.6345 12.6356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1067 0.3123 ( 3458 PWs) bands (ev): -47.8822 -47.8822 -22.5712 -22.5710 -19.9281 -19.9205 -19.7537 -19.7499 -19.7433 -19.7369 -17.8461 -17.8457 -7.8592 -7.8592 -5.1102 -5.1065 -4.4104 -4.4100 -4.0858 -4.0802 -0.2408 -0.2368 0.3343 0.3414 1.5479 1.5579 4.8511 4.8516 8.6190 8.6225 11.7283 11.7318 12.1520 12.1542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1067 0.4931 ( 3459 PWs) bands (ev): -47.8818 -47.8818 -22.5467 -22.5465 -19.9389 -19.9300 -19.7695 -19.7644 -19.7464 -19.7405 -17.8356 -17.8349 -7.8955 -7.8953 -5.0097 -5.0073 -4.5978 -4.5956 -4.1235 -4.1193 -0.4302 -0.4257 0.4773 0.4847 1.6808 1.6895 4.7498 4.7503 9.4385 9.4415 11.5391 11.5406 11.8872 11.8912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1067-0.7725 ( 3472 PWs) bands (ev): -47.8814 -47.8814 -22.5313 -22.5311 -19.9437 -19.9401 -19.7777 -19.7752 -19.7473 -19.7425 -17.8166 -17.8163 -7.9307 -7.9305 -4.9778 -4.9771 -4.6934 -4.6910 -4.1804 -4.1773 -0.5719 -0.5691 0.6726 0.6780 1.7084 1.7139 4.5652 4.5660 10.2891 10.2904 11.4424 11.4457 11.7867 11.7891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1067-0.5917 ( 3457 PWs) bands (ev): -47.8812 -47.8812 -22.5367 -22.5364 -19.9392 -19.9340 -19.7707 -19.7687 -19.7458 -19.7420 -17.8101 -17.8101 -7.9415 -7.9412 -5.0196 -5.0160 -4.6882 -4.6878 -4.1994 -4.1946 -0.5843 -0.5829 0.8004 0.8026 1.6323 1.6334 4.3856 4.3870 10.1891 10.1907 11.7277 11.7285 11.9733 11.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1067-0.4109 ( 3464 PWs) bands (ev): -47.8815 -47.8815 -22.5556 -22.5553 -19.9327 -19.9270 -19.7604 -19.7596 -19.7446 -19.7383 -17.8026 -17.8025 -7.9379 -7.9378 -4.9379 -4.9320 -4.7153 -4.7150 -4.2149 -4.2073 -0.5029 -0.5018 0.8294 0.8308 1.5093 1.5109 4.3328 4.3345 9.2902 9.2919 12.0402 12.0428 12.8075 12.8108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1067-0.2301 ( 3471 PWs) bands (ev): -47.8819 -47.8819 -22.5746 -22.5745 -19.9309 -19.9268 -19.7601 -19.7578 -19.7427 -19.7366 -17.7884 -17.7884 -7.9268 -7.9268 -4.8125 -4.8089 -4.7060 -4.6990 -4.2350 -4.2248 -0.3862 -0.3856 0.7735 0.7748 1.3865 1.3885 4.4607 4.4623 8.4865 8.4886 12.2517 12.2535 13.7846 13.7864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0383 0.1503 ( 3465 PWs) bands (ev): -47.8824 -47.8824 -22.5799 -22.5799 -19.9223 -19.9217 -19.7520 -19.7511 -19.7337 -19.7336 -17.8448 -17.8443 -7.9163 -7.9162 -5.0878 -5.0852 -4.3343 -4.3343 -4.1199 -4.1163 -0.1403 -0.1403 0.4422 0.4447 1.4936 1.4985 4.9227 4.9227 8.4261 8.4288 10.7163 10.7166 12.8540 12.8551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0383 0.3311 ( 3452 PWs) bands (ev): -47.8822 -47.8822 -22.5691 -22.5690 -19.9256 -19.9203 -19.7534 -19.7504 -19.7396 -19.7335 -17.8557 -17.8551 -7.8940 -7.8939 -5.1026 -5.1006 -4.4251 -4.4235 -4.0816 -4.0787 -0.2103 -0.2073 0.3910 0.3952 1.5888 1.5942 4.8981 4.8997 8.9538 8.9565 10.3879 10.3888 12.8235 12.8258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0383 0.5118 ( 3459 PWs) bands (ev): -47.8818 -47.8818 -22.5501 -22.5499 -19.9363 -19.9288 -19.7689 -19.7633 -19.7416 -19.7370 -17.8356 -17.8348 -7.9153 -7.9151 -5.0284 -5.0260 -4.5876 -4.5837 -4.1315 -4.1297 -0.3831 -0.3797 0.5252 0.5300 1.6689 1.6740 4.7428 4.7456 9.7462 9.7486 10.4494 10.4506 12.6566 12.6598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0383 0.6926 ( 3466 PWs) bands (ev): -47.8814 -47.8814 -22.5381 -22.5379 -19.9404 -19.9355 -19.7763 -19.7701 -19.7416 -19.7387 -17.8159 -17.8153 -7.9493 -7.9490 -4.9920 -4.9891 -4.6888 -4.6845 -4.1909 -4.1888 -0.5228 -0.5206 0.7247 0.7282 1.6858 1.6892 4.5436 4.5466 10.4460 10.4475 10.7181 10.7198 12.2780 12.2805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0383-0.5729 ( 3467 PWs) bands (ev): -47.8812 -47.8812 -22.5415 -22.5413 -19.9351 -19.9309 -19.7691 -19.7645 -19.7400 -19.7374 -17.8131 -17.8127 -7.9743 -7.9741 -5.0024 -4.9996 -4.6942 -4.6909 -4.2213 -4.2177 -0.5527 -0.5516 0.8692 0.8708 1.6471 1.6481 4.4071 4.4093 10.2750 10.2764 10.9719 10.9740 12.4391 12.4420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0383-0.3921 ( 3460 PWs) bands (ev): -47.8814 -47.8814 -22.5539 -22.5538 -19.9303 -19.9275 -19.7617 -19.7605 -19.7383 -19.7353 -17.8093 -17.8093 -7.9926 -7.9925 -4.9107 -4.9066 -4.7003 -4.6991 -4.2515 -4.2466 -0.4844 -0.4841 0.9136 0.9142 1.5740 1.5748 4.4120 4.4130 9.4295 9.4310 11.3807 11.3824 12.8825 12.8851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0383-0.2113 ( 3465 PWs) bands (ev): -47.8819 -47.8819 -22.5671 -22.5671 -19.9308 -19.9285 -19.7630 -19.7613 -19.7377 -19.7347 -17.8019 -17.8017 -7.9963 -7.9961 -4.8092 -4.8056 -4.6643 -4.6611 -4.2588 -4.2520 -0.3576 -0.3574 0.8396 0.8401 1.4915 1.4931 4.5709 4.5721 8.7080 8.7100 11.5645 11.5661 13.2465 13.2508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0383-0.0305 ( 3464 PWs) bands (ev): -47.8823 -47.8823 -22.5774 -22.5774 -19.9292 -19.9262 -19.7610 -19.7583 -19.7362 -19.7332 -17.8145 -17.8140 -7.9662 -7.9660 -4.9593 -4.9563 -4.4266 -4.4234 -4.2104 -4.2047 -0.2167 -0.2159 0.6459 0.6476 1.4529 1.4563 4.7898 4.7910 8.3357 8.3380 11.2872 11.2890 12.9029 12.9078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1641 0.2747 ( 3458 PWs) bands (ev): -47.8822 -47.8822 -22.5698 -22.5698 -19.9273 -19.9227 -19.7579 -19.7544 -19.7364 -19.7326 -17.8441 -17.8435 -7.9477 -7.9475 -5.0353 -5.0336 -4.4327 -4.4312 -4.1294 -4.1273 -0.1973 -0.1954 0.5221 0.5238 1.5644 1.5651 4.8844 4.8860 8.8366 8.8388 10.3937 10.3948 12.8884 12.8923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1641 0.4555 ( 3462 PWs) bands (ev): -47.8818 -47.8818 -22.5539 -22.5538 -19.9345 -19.9276 -19.7678 -19.7614 -19.7406 -19.7355 -17.8337 -17.8329 -7.8876 -7.8874 -5.0815 -5.0790 -4.5674 -4.5635 -4.1178 -4.1163 -0.3804 -0.3773 0.4908 0.4933 1.6490 1.6501 4.7244 4.7276 9.6237 9.6259 10.5250 10.5268 13.0234 13.0264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1641 0.6363 ( 3470 PWs) bands (ev): -47.8814 -47.8814 -22.5387 -22.5387 -19.9436 -19.9365 -19.7809 -19.7721 -19.7407 -19.7378 -17.8111 -17.8103 -7.8821 -7.8819 -5.0891 -5.0861 -4.6488 -4.6443 -4.1687 -4.1669 -0.5424 -0.5399 0.5841 0.5860 1.6958 1.6970 4.5494 4.5533 10.3344 10.3367 10.9877 10.9903 12.3124 12.3130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1641 0.8171 ( 3463 PWs) bands (ev): -47.8812 -47.8812 -22.5372 -22.5372 -19.9414 -19.9356 -19.7787 -19.7706 -19.7397 -19.7378 -17.8067 -17.8061 -7.9201 -7.9198 -5.0589 -5.0561 -4.6895 -4.6850 -4.1973 -4.1943 -0.5852 -0.5835 0.7267 0.7280 1.6879 1.6887 4.4523 4.4559 10.6401 10.6415 10.8564 10.8599 12.3950 12.3994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1641-0.4485 ( 3463 PWs) bands (ev): -47.8814 -47.8814 -22.5480 -22.5480 -19.9336 -19.9300 -19.7681 -19.7635 -19.7379 -19.7360 -17.8131 -17.8127 -7.9856 -7.9855 -4.9416 -4.9380 -4.7024 -4.6979 -4.2250 -4.2218 -0.4929 -0.4920 0.8546 0.8557 1.6290 1.6299 4.4818 4.4840 9.7319 9.7336 11.1329 11.1349 12.8004 12.8035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1641-0.2677 ( 3459 PWs) bands (ev): -47.8818 -47.8818 -22.5610 -22.5610 -19.9315 -19.9306 -19.7650 -19.7642 -19.7356 -19.7349 -17.8091 -17.8090 -8.0538 -8.0536 -4.7401 -4.7361 -4.6848 -4.6818 -4.2867 -4.2823 -0.3288 -0.3283 0.9227 0.9232 1.5387 1.5398 4.6312 4.6319 8.8903 8.8918 11.2151 11.2157 12.6727 12.6755 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1641-0.0869 ( 3454 PWs) bands (ev): -47.8822 -47.8822 -22.5707 -22.5707 -19.9341 -19.9319 -19.7676 -19.7657 -19.7338 -19.7332 -17.8072 -17.8070 -8.0785 -8.0783 -4.7648 -4.7631 -4.4907 -4.4859 -4.3032 -4.2973 -0.1770 -0.1765 0.8650 0.8658 1.4720 1.4729 4.8260 4.8266 8.3667 8.3680 11.0719 11.0725 12.3591 12.3623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1641 0.0939 ( 3454 PWs) bands (ev): -47.8824 -47.8824 -22.5753 -22.5752 -19.9311 -19.9263 -19.7638 -19.7592 -19.7328 -19.7322 -17.8259 -17.8254 -8.0325 -8.0323 -4.9155 -4.9135 -4.3506 -4.3505 -4.2394 -4.2371 -0.1147 -0.1146 0.6837 0.6847 1.4874 1.4878 4.9340 4.9340 8.3469 8.3485 10.6511 10.6512 12.5326 12.5372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2899 0.3991 ( 3461 PWs) bands (ev): -47.8818 -47.8818 -22.5518 -22.5517 -19.9354 -19.9290 -19.7688 -19.7634 -19.7396 -19.7360 -17.8317 -17.8310 -7.9526 -7.9523 -4.9831 -4.9804 -4.6018 -4.5977 -4.1554 -4.1540 -0.3616 -0.3589 0.6143 0.6179 1.6497 1.6531 4.7290 4.7319 9.6383 9.6398 10.4579 10.4595 12.7590 12.7640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2899 0.5799 ( 3467 PWs) bands (ev): -47.8814 -47.8814 -22.5380 -22.5379 -19.9444 -19.9372 -19.7817 -19.7728 -19.7412 -19.7381 -17.8108 -17.8100 -7.8726 -7.8723 -5.0992 -5.0962 -4.6437 -4.6393 -4.1656 -4.1640 -0.5497 -0.5470 0.5627 0.5648 1.6999 1.7015 4.5535 4.5575 10.3502 10.3529 11.0250 11.0273 12.2559 12.2565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2899 0.7607 ( 3475 PWs) bands (ev): -47.8812 -47.8812 -22.5328 -22.5328 -19.9474 -19.9405 -19.7858 -19.7763 -19.7409 -19.7390 -17.8015 -17.8007 -7.8701 -7.8698 -5.1198 -5.1171 -4.6545 -4.6506 -4.1893 -4.1872 -0.6130 -0.6108 0.6064 0.6073 1.7115 1.7119 4.4762 4.4803 10.7481 10.7515 11.2408 11.2430 11.9041 11.9052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2899 0.9415 ( 3466 PWs) bands (ev): -47.8814 -47.8814 -22.5405 -22.5404 -19.9397 -19.9343 -19.7760 -19.7690 -19.7401 -19.7376 -17.8143 -17.8136 -7.9420 -7.9417 -5.0058 -5.0026 -4.6866 -4.6819 -4.1891 -4.1867 -0.5189 -0.5169 0.7179 0.7204 1.6782 1.6805 4.5350 4.5383 10.2361 10.2375 10.8709 10.8732 12.4284 12.4306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2899-0.3240 ( 3456 PWs) bands (ev): -47.8818 -47.8818 -22.5523 -22.5521 -19.9350 -19.9311 -19.7686 -19.7655 -19.7378 -19.7357 -17.8225 -17.8221 -8.0551 -8.0548 -4.8127 -4.8089 -4.6519 -4.6473 -4.2413 -4.2395 -0.3191 -0.3176 0.8587 0.8620 1.6069 1.6103 4.7045 4.7063 9.3205 9.3217 10.7740 10.7753 12.3973 12.4033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2899-0.1432 ( 3450 PWs) bands (ev): -47.8821 -47.8821 -22.5601 -22.5600 -19.9377 -19.9359 -19.7717 -19.7702 -19.7351 -19.7339 -17.8159 -17.8158 -8.1465 -8.1463 -4.6803 -4.6797 -4.5153 -4.5123 -4.3336 -4.3303 -0.1341 -0.1333 0.9668 0.9683 1.5238 1.5255 4.8997 4.9000 8.6397 8.6405 10.7873 10.7879 11.7399 11.7417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2899 0.0376 ( 3453 PWs) bands (ev): -47.8823 -47.8823 -22.5636 -22.5636 -19.9392 -19.9356 -19.7732 -19.7696 -19.7336 -19.7333 -17.8180 -17.8177 -8.1547 -8.1546 -4.7125 -4.7117 -4.3896 -4.3896 -4.3582 -4.3574 -0.0649 -0.0649 0.9236 0.9264 1.5097 1.5127 4.9926 4.9926 8.4556 8.4561 10.6053 10.6054 11.7045 11.7065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2899 0.2184 ( 3448 PWs) bands (ev): -47.8821 -47.8821 -22.5619 -22.5618 -19.9350 -19.9285 -19.7681 -19.7626 -19.7353 -19.7338 -17.8326 -17.8320 -8.0714 -8.0711 -4.8445 -4.8431 -4.4763 -4.4749 -4.2310 -4.2297 -0.1553 -0.1540 0.7553 0.7593 1.5759 1.5802 4.9132 4.9144 8.8571 8.8584 10.3573 10.3583 12.2942 12.2990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4158 0.5236 ( 3467 PWs) bands (ev): -47.8814 -47.8814 -22.5362 -22.5361 -19.9423 -19.9371 -19.7782 -19.7720 -19.7428 -19.7395 -17.8150 -17.8144 -7.9275 -7.9272 -5.0122 -5.0095 -4.6822 -4.6782 -4.1809 -4.1788 -0.5423 -0.5399 0.6731 0.6769 1.6974 1.7011 4.5540 4.5570 10.4721 10.4746 10.8005 10.8013 12.2038 12.2060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4158 0.7044 ( 3462 PWs) bands (ev): -47.8812 -47.8812 -22.5308 -22.5308 -19.9485 -19.9427 -19.7862 -19.7784 -19.7425 -19.7410 -17.8003 -17.7997 -7.8564 -7.8561 -5.1156 -5.1133 -4.6619 -4.6586 -4.1793 -4.1778 -0.6427 -0.6407 0.5845 0.5852 1.7156 1.7158 4.4837 4.4871 10.5854 10.5885 11.5576 11.5594 11.8125 11.8164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4158 0.8852 ( 3466 PWs) bands (ev): -47.8814 -47.8814 -22.5358 -22.5357 -19.9444 -19.9383 -19.7808 -19.7738 -19.7430 -19.7398 -17.8122 -17.8115 -7.8858 -7.8855 -5.0620 -5.0594 -4.6641 -4.6601 -4.1651 -4.1633 -0.5661 -0.5634 0.5882 0.5916 1.7052 1.7087 4.5611 4.5644 10.3273 10.3300 11.0706 11.0718 12.1936 12.1950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4158 1.0660 ( 3456 PWs) bands (ev): -47.8817 -47.8817 -22.5460 -22.5458 -19.9379 -19.9311 -19.7708 -19.7659 -19.7415 -19.7375 -17.8340 -17.8334 -8.0020 -8.0017 -4.8976 -4.8947 -4.6300 -4.6257 -4.1858 -4.1842 -0.3475 -0.3446 0.6886 0.6944 1.6720 1.6784 4.7529 4.7551 9.9013 9.9025 10.2840 10.2852 12.3599 12.3647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4158-0.1996 ( 3442 PWs) bands (ev): -47.8821 -47.8821 -22.5517 -22.5515 -19.9403 -19.9329 -19.7741 -19.7674 -19.7378 -19.7355 -17.8355 -17.8350 -8.1397 -8.1394 -4.7361 -4.7348 -4.5095 -4.5075 -4.2776 -4.2770 -0.1163 -0.1147 0.8641 0.8703 1.6131 1.6204 4.9671 4.9680 9.1726 9.1733 10.1595 10.1608 11.8315 11.8350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4158-0.0188 ( 3445 PWs) bands (ev): -47.8822 -47.8822 -22.5517 -22.5516 -19.9436 -19.9412 -19.7776 -19.7752 -19.7357 -19.7356 -17.8257 -17.8255 -8.2149 -8.2148 -4.6328 -4.6328 -4.4268 -4.4268 -4.3765 -4.3763 -0.0213 -0.0213 1.0315 1.0342 1.5488 1.5518 5.0666 5.0666 8.8052 8.8054 10.4285 10.4288 11.1336 11.1341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4158 0.1620 ( 3442 PWs) bands (ev): -47.8821 -47.8821 -22.5498 -22.5497 -19.9417 -19.9375 -19.7757 -19.7718 -19.7380 -19.7355 -17.8279 -17.8276 -8.1812 -8.1810 -4.6583 -4.6572 -4.5244 -4.5231 -4.3275 -4.3273 -0.1000 -0.0988 0.9930 0.9975 1.5779 1.5828 4.9667 4.9672 9.0565 9.0571 10.4269 10.4276 11.4519 11.4538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4158 0.3428 ( 3466 PWs) bands (ev): -47.8817 -47.8817 -22.5450 -22.5448 -19.9382 -19.9325 -19.7713 -19.7672 -19.7412 -19.7372 -17.8307 -17.8302 -8.0609 -8.0605 -4.8122 -4.8086 -4.6524 -4.6477 -4.2304 -4.2289 -0.3141 -0.3117 0.8244 0.8300 1.6513 1.6575 4.7469 4.7487 9.7841 9.7848 10.4114 10.4127 12.2063 12.2122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4650-0.3475 ( 3460 PWs) bands (ev): -47.8812 -47.8812 -22.5324 -22.5323 -19.9445 -19.9402 -19.7801 -19.7755 -19.7444 -19.7425 -17.8038 -17.8035 -7.8871 -7.8869 -5.0615 -5.0592 -4.6917 -4.6896 -4.1784 -4.1755 -0.6399 -0.6386 0.6666 0.6682 1.6878 1.6886 4.4536 4.4557 10.3466 10.3487 11.5735 11.5759 12.0471 12.0493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4650-0.1667 ( 3453 PWs) bands (ev): -47.8814 -47.8814 -22.5367 -22.5366 -19.9450 -19.9389 -19.7799 -19.7747 -19.7453 -19.7415 -17.8082 -17.8076 -7.8494 -7.8493 -5.0796 -5.0772 -4.6670 -4.6641 -4.1463 -4.1434 -0.6062 -0.6042 0.5394 0.5425 1.6893 1.6933 4.5477 4.5498 9.9412 9.9440 11.8075 11.8097 12.1452 12.1465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4650 0.0141 ( 3460 PWs) bands (ev): -47.8818 -47.8818 -22.5460 -22.5457 -19.9387 -19.9302 -19.7701 -19.7648 -19.7448 -19.7395 -17.8370 -17.8363 -7.9216 -7.9214 -4.9886 -4.9862 -4.6032 -4.6000 -4.1372 -4.1339 -0.4053 -0.4011 0.5197 0.5266 1.6883 1.6963 4.7581 4.7597 9.6106 9.6135 10.9284 10.9297 12.1829 12.1863 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4650 0.1949 ( 3451 PWs) bands (ev): -47.8821 -47.8821 -22.5505 -22.5503 -19.9386 -19.9270 -19.7713 -19.7606 -19.7400 -19.7371 -17.8543 -17.8536 -8.0648 -8.0644 -4.8372 -4.8351 -4.4952 -4.4930 -4.2059 -4.2028 -0.1410 -0.1377 0.6307 0.6389 1.6828 1.6931 4.9903 4.9912 9.4996 9.5012 10.0058 10.0068 11.7533 11.7559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4650-1.0707 ( 3438 PWs) bands (ev): -47.8822 -47.8822 -22.5466 -22.5464 -19.9450 -19.9351 -19.7796 -19.7693 -19.7375 -19.7375 -17.8445 -17.8439 -8.1900 -8.1897 -4.6871 -4.6855 -4.4419 -4.4419 -4.3105 -4.3084 -0.0083 -0.0083 0.8738 0.8818 1.6448 1.6549 5.1113 5.1113 9.3944 9.3954 9.7937 9.7961 11.4016 11.4028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4650-0.8899 ( 3437 PWs) bands (ev): -47.8820 -47.8820 -22.5407 -22.5405 -19.9449 -19.9419 -19.7792 -19.7762 -19.7409 -19.7374 -17.8328 -17.8326 -8.2218 -8.2214 -4.5992 -4.5982 -4.5435 -4.5419 -4.3514 -4.3498 -0.0665 -0.0652 1.0798 1.0833 1.5887 1.5925 5.0134 5.0138 9.4691 9.4692 10.3730 10.3741 11.0164 11.0176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4650-0.7091 ( 3452 PWs) bands (ev): -47.8817 -47.8817 -22.5374 -22.5371 -19.9406 -19.9362 -19.7738 -19.7705 -19.7446 -19.7385 -17.8314 -17.8312 -8.1447 -8.1442 -4.7423 -4.7404 -4.6188 -4.6174 -4.2983 -4.2957 -0.2529 -0.2509 1.0213 1.0260 1.6213 1.6263 4.7595 4.7605 10.0555 10.0559 10.5645 10.5664 11.6279 11.6318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4650-0.5283 ( 3465 PWs) bands (ev): -47.8813 -47.8813 -22.5344 -22.5342 -19.9395 -19.9353 -19.7727 -19.7695 -19.7456 -19.7403 -17.8215 -17.8212 -8.0074 -8.0070 -4.9369 -4.9346 -4.6773 -4.6753 -4.2212 -4.2179 -0.4911 -0.4888 0.8432 0.8480 1.6691 1.6740 4.5306 4.5323 10.5523 10.5540 10.8417 10.8429 11.9229 11.9259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3392-0.2231 ( 3452 PWs) bands (ev): -47.8814 -47.8814 -22.5427 -22.5426 -19.9415 -19.9353 -19.7739 -19.7708 -19.7462 -19.7419 -17.8045 -17.8041 -7.8557 -7.8556 -5.0593 -5.0562 -4.6761 -4.6752 -4.1520 -4.1476 -0.5961 -0.5954 0.5938 0.5957 1.6297 1.6335 4.4807 4.4818 9.6390 9.6419 12.1898 12.1933 12.3886 12.3903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3392-0.0423 ( 3456 PWs) bands (ev): -47.8818 -47.8818 -22.5522 -22.5519 -19.9371 -19.9287 -19.7664 -19.7629 -19.7466 -19.7401 -17.8297 -17.8291 -7.8575 -7.8574 -5.0640 -5.0611 -4.5767 -4.5752 -4.1075 -4.1029 -0.4427 -0.4389 0.4404 0.4469 1.6375 1.6457 4.7092 4.7098 9.2275 9.2308 11.8811 11.8842 12.1396 12.1420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3392 0.1385 ( 3452 PWs) bands (ev): -47.8821 -47.8821 -22.5573 -22.5570 -19.9339 -19.9218 -19.7637 -19.7536 -19.7407 -19.7381 -17.8614 -17.8607 -7.9569 -7.9566 -4.9752 -4.9722 -4.4623 -4.4611 -4.1280 -4.1233 -0.1940 -0.1892 0.4187 0.4274 1.6669 1.6779 4.9557 4.9560 9.0715 9.0744 10.9319 10.9331 11.5778 11.5813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3392 0.3193 ( 3453 PWs) bands (ev): -47.8822 -47.8822 -22.5514 -22.5511 -19.9398 -19.9254 -19.7736 -19.7585 -19.7379 -19.7377 -17.8633 -17.8626 -8.0936 -8.0932 -4.8126 -4.8098 -4.4268 -4.4267 -4.2228 -4.2188 -0.0323 -0.0323 0.5909 0.5992 1.6952 1.7073 5.0980 5.0980 9.2483 9.2499 10.2032 10.2042 11.1928 11.1943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3392-0.9462 ( 3443 PWs) bands (ev): -47.8820 -47.8820 -22.5399 -22.5397 -19.9455 -19.9362 -19.7799 -19.7705 -19.7422 -19.7383 -17.8444 -17.8439 -8.1790 -8.1786 -4.6651 -4.6632 -4.5323 -4.5300 -4.3058 -4.3024 -0.0811 -0.0790 0.8970 0.9056 1.6666 1.6771 5.0280 5.0284 9.8331 9.8337 10.0415 10.0428 11.0827 11.0831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3392-0.7655 ( 3452 PWs) bands (ev): -47.8816 -47.8816 -22.5335 -22.5332 -19.9420 -19.9377 -19.7752 -19.7718 -19.7467 -19.7396 -17.8333 -17.8332 -8.1643 -8.1638 -4.7460 -4.7434 -4.5937 -4.5930 -4.3105 -4.3070 -0.2324 -0.2304 1.0696 1.0730 1.6113 1.6144 4.7671 4.7680 10.4197 10.4205 10.6326 10.6347 11.2430 11.2440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3392-0.5847 ( 3452 PWs) bands (ev): -47.8813 -47.8813 -22.5338 -22.5334 -19.9381 -19.9325 -19.7686 -19.7662 -19.7477 -19.7402 -17.8264 -17.8263 -8.0654 -8.0649 -4.9287 -4.9254 -4.6289 -4.6284 -4.2550 -4.2505 -0.4266 -0.4245 0.9854 0.9890 1.6213 1.6244 4.4961 4.4974 10.6336 10.6360 11.0923 11.0934 11.5482 11.5507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3392-0.4039 ( 3457 PWs) bands (ev): -47.8812 -47.8812 -22.5367 -22.5364 -19.9392 -19.9340 -19.7707 -19.7687 -19.7458 -19.7420 -17.8101 -17.8101 -7.9415 -7.9412 -5.0196 -5.0160 -4.6882 -4.6878 -4.1994 -4.1946 -0.5843 -0.5829 0.8004 0.8026 1.6323 1.6334 4.3856 4.3870 10.1891 10.1907 11.7277 11.7285 11.9733 11.9753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2133-0.0986 ( 3456 PWs) bands (ev): -47.8818 -47.8818 -22.5609 -22.5607 -19.9343 -19.9275 -19.7626 -19.7605 -19.7461 -19.7388 -17.8166 -17.8161 -7.8518 -7.8517 -5.0706 -5.0670 -4.5630 -4.5622 -4.1274 -4.1219 -0.4297 -0.4276 0.4926 0.4972 1.5529 1.5599 4.6269 4.6280 8.9377 8.9411 12.1833 12.1904 12.6688 12.6720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2133 0.0822 ( 3459 PWs) bands (ev): -47.8822 -47.8822 -22.5680 -22.5677 -19.9288 -19.9202 -19.7550 -19.7503 -19.7423 -19.7370 -17.8526 -17.8522 -7.8747 -7.8746 -5.0928 -5.0894 -4.4222 -4.4217 -4.0839 -4.0787 -0.2317 -0.2273 0.3348 0.3423 1.5829 1.5930 4.8815 4.8821 8.7405 8.7439 11.3776 11.3797 12.1181 12.1213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2133 0.2630 ( 3460 PWs) bands (ev): -47.8823 -47.8823 -22.5632 -22.5629 -19.9313 -19.9184 -19.7616 -19.7487 -19.7367 -19.7365 -17.8711 -17.8706 -7.9695 -7.9692 -4.9871 -4.9840 -4.3893 -4.3892 -4.1231 -4.1184 -0.0804 -0.0804 0.3640 0.3710 1.6503 1.6617 5.0361 5.0361 8.9011 8.9039 10.6051 10.6060 11.6340 11.6369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2133 0.4437 ( 3455 PWs) bands (ev): -47.8821 -47.8821 -22.5481 -22.5478 -19.9400 -19.9275 -19.7730 -19.7611 -19.7411 -19.7379 -17.8558 -17.8551 -8.0721 -8.0717 -4.8172 -4.8148 -4.5004 -4.4984 -4.2148 -4.2110 -0.1366 -0.1330 0.6296 0.6384 1.6966 1.7078 5.0014 5.0019 9.4476 9.4494 10.2970 10.2980 11.4110 11.4132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2133-0.8218 ( 3456 PWs) bands (ev): -47.8817 -47.8817 -22.5357 -22.5354 -19.9419 -19.9358 -19.7749 -19.7700 -19.7461 -19.7396 -17.8353 -17.8349 -8.1128 -8.1123 -4.7558 -4.7543 -4.6380 -4.6354 -4.2710 -4.2676 -0.2783 -0.2755 0.9107 0.9180 1.6640 1.6721 4.7742 4.7751 10.2612 10.2627 10.4872 10.4883 11.4535 11.4555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2133-0.6410 ( 3455 PWs) bands (ev): -47.8813 -47.8813 -22.5345 -22.5342 -19.9374 -19.9318 -19.7678 -19.7655 -19.7473 -19.7397 -17.8267 -17.8267 -8.0736 -8.0731 -4.9281 -4.9248 -4.6227 -4.6223 -4.2607 -4.2563 -0.4171 -0.4152 1.0104 1.0129 1.6131 1.6148 4.4915 4.4929 10.6466 10.6487 10.9732 10.9734 11.6444 11.6469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2133-0.4602 ( 3465 PWs) bands (ev): -47.8812 -47.8812 -22.5411 -22.5408 -19.9350 -19.9289 -19.7637 -19.7626 -19.7452 -19.7393 -17.8156 -17.8155 -7.9878 -7.9875 -5.0015 -4.9970 -4.6700 -4.6695 -4.2240 -4.2183 -0.5251 -0.5236 0.9152 0.9172 1.5899 1.5906 4.3365 4.3381 10.1095 10.1103 11.5588 11.5606 12.0818 12.0851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2133-0.2794 ( 3463 PWs) bands (ev): -47.8814 -47.8814 -22.5503 -22.5500 -19.9364 -19.9303 -19.7663 -19.7643 -19.7451 -19.7400 -17.8033 -17.8031 -7.9014 -7.9013 -5.0009 -4.9965 -4.6922 -4.6913 -4.1853 -4.1792 -0.5432 -0.5427 0.7228 0.7240 1.5634 1.5662 4.3996 4.4012 9.4349 9.4373 12.1044 12.1080 12.6714 12.6741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0875 0.0258 ( 3464 PWs) bands (ev): -47.8823 -47.8823 -22.5763 -22.5761 -19.9265 -19.9222 -19.7544 -19.7517 -19.7411 -19.7347 -17.8332 -17.8328 -7.8769 -7.8768 -5.0966 -5.0931 -4.4014 -4.4001 -4.1174 -4.1122 -0.2358 -0.2337 0.4263 0.4309 1.4930 1.5005 4.8126 4.8137 8.4838 8.4870 11.4229 11.4255 12.7836 12.7850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0875 0.2066 ( 3460 PWs) bands (ev): -47.8824 -47.8824 -22.5750 -22.5747 -19.9239 -19.9173 -19.7515 -19.7455 -19.7356 -19.7351 -17.8633 -17.8633 -7.8893 -7.8892 -5.1133 -5.1103 -4.3507 -4.3506 -4.0734 -4.0690 -0.1256 -0.1256 0.3085 0.3136 1.5599 1.5689 4.9641 4.9641 8.6280 8.6311 10.6890 10.6898 12.4521 12.4550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0875 0.3874 ( 3460 PWs) bands (ev): -47.8822 -47.8822 -22.5602 -22.5599 -19.9317 -19.9214 -19.7611 -19.7535 -19.7394 -19.7363 -17.8605 -17.8599 -7.9517 -7.9514 -5.0024 -5.0001 -4.4560 -4.4542 -4.1182 -4.1148 -0.1912 -0.1871 0.4331 0.4404 1.6512 1.6605 4.9471 4.9482 9.1677 9.1704 10.3195 10.3203 12.2029 12.2064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0875 0.5682 ( 3464 PWs) bands (ev): -47.8817 -47.8817 -22.5425 -22.5423 -19.9396 -19.9321 -19.7722 -19.7669 -19.7436 -19.7387 -17.8362 -17.8356 -8.0124 -8.0121 -4.8713 -4.8688 -4.6368 -4.6328 -4.1944 -4.1919 -0.3483 -0.3449 0.6925 0.6994 1.6883 1.6961 4.7671 4.7689 9.9803 9.9823 10.3642 10.3648 12.0969 12.1008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0875-0.6974 ( 3469 PWs) bands (ev): -47.8813 -47.8813 -22.5363 -22.5361 -19.9378 -19.9336 -19.7707 -19.7676 -19.7444 -19.7393 -17.8223 -17.8221 -8.0279 -8.0275 -4.9288 -4.9264 -4.6697 -4.6678 -4.2340 -4.2309 -0.4696 -0.4676 0.8974 0.9016 1.6540 1.6582 4.5198 4.5215 10.5794 10.5802 10.6875 10.6892 12.0070 12.0103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0875-0.5166 ( 3470 PWs) bands (ev): -47.8812 -47.8812 -22.5430 -22.5428 -19.9331 -19.9280 -19.7626 -19.7617 -19.7425 -19.7374 -17.8167 -17.8167 -8.0014 -8.0011 -4.9938 -4.9899 -4.6672 -4.6666 -4.2375 -4.2325 -0.5191 -0.5178 0.9464 0.9479 1.6009 1.6013 4.3518 4.3531 10.1166 10.1172 11.2139 11.2158 12.3016 12.3041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0875-0.3358 ( 3463 PWs) bands (ev): -47.8814 -47.8814 -22.5549 -22.5547 -19.9318 -19.9272 -19.7616 -19.7600 -19.7418 -19.7368 -17.8053 -17.8052 -7.9583 -7.9582 -4.9295 -4.9242 -4.7105 -4.7093 -4.2282 -4.2216 -0.4977 -0.4970 0.8570 0.8580 1.5412 1.5425 4.3706 4.3721 9.3458 9.3475 11.7305 11.7329 12.8675 12.8704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0875-0.1550 ( 3461 PWs) bands (ev): -47.8819 -47.8819 -22.5671 -22.5670 -19.9319 -19.9272 -19.7623 -19.7593 -19.7422 -19.7363 -17.8051 -17.8047 -7.9115 -7.9114 -4.9724 -4.9685 -4.5935 -4.5911 -4.1887 -4.1821 -0.3930 -0.3923 0.6589 0.6612 1.4918 1.4964 4.5673 4.5689 8.7460 8.7487 11.9630 11.9676 13.1605 13.1658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0574-0.2254 ( 3474 PWs) bands (ev): -47.8824 -47.8824 -22.5746 -22.5746 -19.9194 -19.9194 -19.7480 -19.7480 -19.7327 -19.7327 -17.8690 -17.8690 -7.9135 -7.9135 -5.1126 -5.1126 -4.3611 -4.3611 -4.0666 -4.0666 -0.1190 -0.1190 0.3776 0.3776 1.5829 1.5829 4.9946 4.9946 9.0268 9.0268 9.7308 9.7308 12.9369 12.9369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0574-0.0446 ( 3459 PWs) bands (ev): -47.8822 -47.8822 -22.5683 -22.5682 -19.9268 -19.9217 -19.7568 -19.7532 -19.7368 -19.7326 -17.8514 -17.8508 -7.9377 -7.9375 -5.0537 -5.0524 -4.4354 -4.4336 -4.1104 -4.1091 -0.1948 -0.1926 0.4828 0.4851 1.5895 1.5906 4.9044 4.9062 9.0259 9.0278 10.1343 10.1356 12.9143 12.9180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0574 0.1362 ( 3459 PWs) bands (ev): -47.8818 -47.8818 -22.5560 -22.5559 -19.9339 -19.9290 -19.7674 -19.7629 -19.7380 -19.7352 -17.8232 -17.8226 -7.9828 -7.9825 -4.9301 -4.9270 -4.6156 -4.6119 -4.1881 -4.1855 -0.3511 -0.3494 0.7127 0.7149 1.6064 1.6080 4.6911 4.6936 9.2610 9.2629 10.8562 10.8579 12.8028 12.8094 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0574 0.3170 ( 3464 PWs) bands (ev): -47.8814 -47.8814 -22.5479 -22.5479 -19.9323 -19.9297 -19.7665 -19.7630 -19.7371 -19.7359 -17.8151 -17.8148 -8.0102 -8.0100 -4.9212 -4.9184 -4.6953 -4.6913 -4.2426 -4.2400 -0.4794 -0.4786 0.9083 0.9096 1.6273 1.6285 4.4835 4.4852 9.7589 9.7603 11.0264 11.0279 12.7228 12.7247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0574-0.9486 ( 3460 PWs) bands (ev): -47.8812 -47.8812 -22.5459 -22.5459 -19.9288 -19.9288 -19.7617 -19.7617 -19.7355 -19.7355 -17.8176 -17.8176 -8.0166 -8.0166 -4.9792 -4.9792 -4.6671 -4.6671 -4.2587 -4.2587 -0.5247 -0.5247 0.9789 0.9789 1.6385 1.6385 4.4004 4.4004 10.2459 10.2459 10.6459 10.6459 12.5672 12.5672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0684-0.1009 ( 3464 PWs) bands (ev): -47.8822 -47.8822 -22.5678 -22.5677 -19.9257 -19.9202 -19.7539 -19.7507 -19.7389 -19.7332 -17.8587 -17.8581 -7.9041 -7.9040 -5.0945 -5.0929 -4.4310 -4.4291 -4.0817 -4.0797 -0.2032 -0.2002 0.4008 0.4047 1.6048 1.6093 4.9130 4.9147 9.1164 9.1187 10.1096 10.1105 12.8663 12.8690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0684 0.0798 ( 3469 PWs) bands (ev): -47.8818 -47.8818 -22.5567 -22.5566 -19.9339 -19.9276 -19.7666 -19.7610 -19.7410 -19.7357 -17.8277 -17.8270 -7.8924 -7.8922 -5.0637 -5.0609 -4.5708 -4.5676 -4.1290 -4.1259 -0.3858 -0.3834 0.5246 0.5269 1.6168 1.6196 4.6949 4.6977 9.3042 9.3069 10.9876 10.9897 12.9579 12.9611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0684 0.2606 ( 3458 PWs) bands (ev): -47.8814 -47.8814 -22.5465 -22.5464 -19.9370 -19.9316 -19.7719 -19.7658 -19.7401 -19.7370 -17.8096 -17.8091 -7.9308 -7.9306 -5.0049 -5.0012 -4.6902 -4.6859 -4.1916 -4.1878 -0.5225 -0.5212 0.7333 0.7338 1.6359 1.6368 4.4860 4.4889 9.7342 9.7364 11.3999 11.4029 12.7915 12.7950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0684 0.4414 ( 3466 PWs) bands (ev): -47.8812 -47.8812 -22.5433 -22.5432 -19.9329 -19.9295 -19.7665 -19.7628 -19.7386 -19.7363 -17.8150 -17.8147 -7.9919 -7.9918 -4.9914 -4.9890 -4.6880 -4.6849 -4.2346 -4.2315 -0.5400 -0.5391 0.9139 0.9152 1.6424 1.6433 4.4028 4.4047 10.2601 10.2613 10.8387 10.8408 12.5093 12.5119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0684-0.8241 ( 3469 PWs) bands (ev): -47.8814 -47.8814 -22.5446 -22.5445 -19.9322 -19.9298 -19.7645 -19.7639 -19.7387 -19.7359 -17.8204 -17.8204 -8.0551 -8.0548 -4.9107 -4.9101 -4.6528 -4.6525 -4.2711 -4.2702 -0.4482 -0.4472 0.9983 0.9992 1.6252 1.6258 4.4945 4.4949 9.9806 9.9813 10.8324 10.8333 12.5834 12.5870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0684-0.6433 ( 3464 PWs) bands (ev): -47.8817 -47.8817 -22.5497 -22.5496 -19.9359 -19.9324 -19.7694 -19.7668 -19.7386 -19.7359 -17.8230 -17.8226 -8.0871 -8.0867 -4.7652 -4.7609 -4.6609 -4.6559 -4.2671 -4.2657 -0.3012 -0.2998 0.9255 0.9290 1.6056 1.6093 4.7137 4.7151 9.3820 9.3829 10.7554 10.7566 12.1775 12.1827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0684-0.4625 ( 3449 PWs) bands (ev): -47.8821 -47.8821 -22.5599 -22.5598 -19.9347 -19.9270 -19.7674 -19.7609 -19.7360 -19.7342 -17.8411 -17.8404 -8.0557 -8.0555 -4.8734 -4.8722 -4.4762 -4.4744 -4.2046 -4.2041 -0.1550 -0.1531 0.6934 0.6983 1.6072 1.6129 4.9343 4.9357 9.0662 9.0674 10.1161 10.1175 12.3403 12.3453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0684-0.2817 ( 3458 PWs) bands (ev): -47.8823 -47.8823 -22.5692 -22.5691 -19.9270 -19.9192 -19.7572 -19.7504 -19.7339 -19.7326 -17.8643 -17.8638 -7.9745 -7.9743 -5.0212 -5.0208 -4.3772 -4.3772 -4.1171 -4.1161 -0.0968 -0.0968 0.4591 0.4631 1.6062 1.6118 5.0166 5.0166 9.0896 9.0898 9.6942 9.6955 12.5928 12.5965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1942 0.0235 ( 3469 PWs) bands (ev): -47.8818 -47.8818 -22.5514 -22.5512 -19.9364 -19.9285 -19.7677 -19.7628 -19.7437 -19.7381 -17.8338 -17.8330 -7.8800 -7.8799 -5.0627 -5.0601 -4.5762 -4.5731 -4.1151 -4.1119 -0.4090 -0.4054 0.4677 0.4730 1.6567 1.6630 4.7296 4.7320 9.4635 9.4666 10.9732 10.9747 12.5557 12.5578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1942 0.2043 ( 3455 PWs) bands (ev): -47.8814 -47.8814 -22.5411 -22.5409 -19.9425 -19.9359 -19.7776 -19.7713 -19.7435 -19.7398 -17.8073 -17.8067 -7.8638 -7.8636 -5.0788 -5.0758 -4.6630 -4.6597 -4.1575 -4.1540 -0.5747 -0.5730 0.5807 0.5823 1.6633 1.6661 4.5175 4.5203 9.8365 9.8394 11.7960 11.8002 12.3002 12.3016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1942 0.3851 ( 3468 PWs) bands (ev): -47.8812 -47.8812 -22.5370 -22.5368 -19.9400 -19.9351 -19.7749 -19.7696 -19.7426 -19.7401 -17.8085 -17.8081 -7.9311 -7.9308 -5.0328 -5.0299 -4.6953 -4.6924 -4.1975 -4.1938 -0.5910 -0.5896 0.7652 0.7670 1.6639 1.6649 4.4248 4.4273 10.3139 10.3159 11.2891 11.2908 12.2254 12.2276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1942 0.5659 ( 3477 PWs) bands (ev): -47.8814 -47.8814 -22.5384 -22.5382 -19.9362 -19.9322 -19.7688 -19.7661 -19.7431 -19.7383 -17.8227 -17.8224 -8.0437 -8.0433 -4.9226 -4.9204 -4.6617 -4.6598 -4.2467 -4.2437 -0.4544 -0.4526 0.9435 0.9469 1.6411 1.6444 4.5109 4.5125 10.4235 10.4238 10.7144 10.7168 12.1080 12.1112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.9537 1.6080 1.6152 4.9840 4.9846 9.2523 9.2528 10.2137 10.2147 11.5508 11.5530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1942-0.3381 ( 3445 PWs) bands (ev): -47.8823 -47.8823 -22.5560 -22.5558 -19.9383 -19.9270 -19.7720 -19.7607 -19.7359 -19.7354 -17.8526 -17.8519 -8.1067 -8.1064 -4.8178 -4.8167 -4.4155 -4.4154 -4.2334 -4.2316 -0.0444 -0.0444 0.6824 0.6895 1.6461 1.6555 5.0712 5.0713 9.2562 9.2571 9.6859 9.6884 11.9125 11.9153 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1942-0.1573 ( 3458 PWs) bands (ev): -47.8821 -47.8821 -22.5589 -22.5586 -19.9326 -19.9224 -19.7631 -19.7552 -19.7385 -19.7358 -17.8586 -17.8579 -7.9811 -7.9809 -4.9683 -4.9664 -4.4643 -4.4623 -4.1374 -4.1347 -0.1776 -0.1740 0.4912 0.4980 1.6555 1.6641 4.9556 4.9569 9.3192 9.3214 10.0246 10.0254 12.2644 12.2680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3200 0.1479 ( 3459 PWs) bands (ev): -47.8814 -47.8814 -22.5348 -22.5346 -19.9456 -19.9401 -19.7804 -19.7759 -19.7460 -19.7422 -17.8093 -17.8088 -7.8538 -7.8536 -5.0657 -5.0637 -4.6746 -4.6719 -4.1455 -4.1429 -0.6151 -0.6129 0.5410 0.5447 1.7010 1.7055 4.5607 4.5622 9.9997 10.0023 11.7399 11.7418 12.1073 12.1096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3200 0.3287 ( 3463 PWs) bands (ev): -47.8812 -47.8812 -22.5305 -22.5304 -19.9462 -19.9427 -19.7820 -19.7782 -19.7450 -19.7436 -17.8019 -17.8016 -7.8686 -7.8684 -5.0714 -5.0696 -4.6919 -4.6903 -4.1702 -4.1679 -0.6634 -0.6622 0.6274 0.6287 1.6996 1.7002 4.4690 4.4707 10.3553 10.3572 11.6366 11.6398 12.0415 12.0444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3200 0.5095 ( 3465 PWs) bands (ev): -47.8813 -47.8813 -22.5329 -22.5327 -19.9410 -19.9371 -19.7745 -19.7715 -19.7464 -19.7412 -17.8202 -17.8199 -7.9834 -7.9830 -4.9474 -4.9455 -4.6841 -4.6820 -4.2080 -4.2047 -0.5172 -0.5147 0.7851 0.7903 1.6845 1.6898 4.5427 4.5442 10.4688 10.4704 11.0485 11.0503 11.8552 11.8579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3200 0.6903 ( 3453 PWs) bands (ev): -47.8817 -47.8817 -22.5362 -22.5359 -19.9414 -19.9361 -19.7745 -19.7704 -19.7455 -19.7391 -17.8335 -17.8332 -8.1324 -8.1319 -4.7470 -4.7451 -4.6278 -4.6259 -4.2863 -4.2832 -0.2620 -0.2597 0.9734 0.9797 1.6417 1.6486 4.7673 4.7683 10.2556 10.2566 10.4239 10.4254 11.5669 11.5692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3200-0.5752 ( 3434 PWs) bands (ev): -47.8820 -47.8820 -22.5384 -22.5382 -19.9455 -19.9435 -19.7797 -19.7777 -19.7416 -19.7379 -17.8336 -17.8336 -8.2318 -8.2315 -4.5841 -4.5840 -4.5482 -4.5466 -4.3576 -4.3556 -0.0579 -0.0566 1.1086 1.1099 1.5871 1.5877 5.0240 5.0244 9.6041 9.6044 10.4052 10.4066 10.8670 10.8686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3200-0.3944 ( 3436 PWs) bands (ev): -47.8822 -47.8822 -22.5427 -22.5425 -19.9473 -19.9392 -19.7819 -19.7734 -19.7383 -19.7382 -17.8411 -17.8407 -8.2224 -8.2222 -4.6366 -4.6349 -4.4527 -4.4527 -4.3405 -4.3384 0.0064 0.0064 0.9681 0.9760 1.6307 1.6402 5.1283 5.1283 9.4673 9.4681 9.8899 9.8919 11.1313 11.1342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3200-0.2136 ( 3457 PWs) bands (ev): -47.8821 -47.8821 -22.5465 -22.5462 -19.9414 -19.9299 -19.7750 -19.7639 -19.7409 -19.7376 -17.8513 -17.8506 -8.1069 -8.1065 -4.7725 -4.7704 -4.5096 -4.5074 -4.2423 -4.2390 -0.1198 -0.1169 0.7158 0.7244 1.6866 1.6974 5.0058 5.0065 9.6003 9.6016 10.0191 10.0202 11.4964 11.4982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3200-0.0328 ( 3458 PWs) bands (ev): -47.8817 -47.8817 -22.5432 -22.5429 -19.9399 -19.9312 -19.7716 -19.7658 -19.7454 -19.7399 -17.8380 -17.8373 -7.9525 -7.9522 -4.9395 -4.9373 -4.6185 -4.6153 -4.1569 -4.1534 -0.3934 -0.3891 0.5674 0.5750 1.7001 1.7087 4.7696 4.7709 9.6935 9.6961 10.9221 10.9233 11.9578 11.9612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5607-0.7232 ( 3460 PWs) bands (ev): -47.8812 -47.8812 -22.5278 -22.5278 -19.9475 -19.9475 -19.7833 -19.7833 -19.7453 -19.7453 -17.7991 -17.7991 -7.8422 -7.8422 -5.0820 -5.0820 -4.6956 -4.6956 -4.1564 -4.1564 -0.6993 -0.6993 0.5739 0.5739 1.7180 1.7180 4.4948 4.4948 10.3601 10.3601 11.6228 11.6228 12.1620 12.1620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5607-0.5424 ( 3475 PWs) bands (ev): -47.8814 -47.8814 -22.5314 -22.5312 -19.9447 -19.9410 -19.7789 -19.7764 -19.7473 -19.7429 -17.8146 -17.8142 -7.9054 -7.9052 -4.9983 -4.9981 -4.6937 -4.6912 -4.1673 -4.1644 -0.5942 -0.5914 0.6245 0.6296 1.7139 1.7193 4.5720 4.5725 10.2060 10.2076 11.5734 11.5770 11.8252 11.8278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5607-0.3616 ( 3459 PWs) bands (ev): -47.8817 -47.8817 -22.5369 -22.5366 -19.9421 -19.9344 -19.7747 -19.7686 -19.7465 -19.7401 -17.8379 -17.8374 -8.0562 -8.0558 -4.8011 -4.8005 -4.6472 -4.6440 -4.2302 -4.2264 -0.3255 -0.3220 0.7657 0.7738 1.6986 1.7078 4.7825 4.7831 9.9967 9.9984 10.8642 10.8658 11.3741 11.3771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5607-0.1808 ( 3442 PWs) bands (ev): -47.8820 -47.8820 -22.5379 -22.5377 -19.9466 -19.9391 -19.7810 -19.7734 -19.7425 -19.7385 -17.8410 -17.8406 -8.2053 -8.2049 -4.6273 -4.6257 -4.5401 -4.5377 -4.3289 -4.3256 -0.0670 -0.0652 0.9817 0.9897 1.6439 1.6534 5.0332 5.0336 9.9637 9.9655 10.0049 10.0078 10.9883 10.9900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5607-1.4463 ( 3408 PWs) bands (ev): -47.8821 -47.8821 -22.5370 -22.5370 -19.9479 -19.9479 -19.7820 -19.7820 -19.7392 -19.7392 -17.8363 -17.8363 -8.2664 -8.2664 -4.5699 -4.5699 -4.4678 -4.4678 -4.3775 -4.3775 0.0271 0.0271 1.1367 1.1367 1.5844 1.5844 5.1526 5.1526 9.6234 9.6234 10.1838 10.1838 10.5790 10.5790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.3538 ev ! total energy = -182.56398694 Ry Harris-Foulkes estimate = -182.56398694 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -124.05810112 Ry hartree contribution = 71.83549484 Ry xc contribution = -35.35111378 Ry ewald contribution = -94.99026688 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file NaNO2.save init_run : 16.89s CPU 28.28s WALL ( 1 calls) electrons : 300.84s CPU 306.22s WALL ( 1 calls) Called by init_run: wfcinit : 6.54s CPU 8.63s WALL ( 1 calls) potinit : 0.47s CPU 2.54s WALL ( 1 calls) Called by electrons: c_bands : 263.58s CPU 266.92s WALL ( 13 calls) sum_band : 36.09s CPU 37.07s WALL ( 13 calls) v_of_rho : 0.19s CPU 1.02s WALL ( 14 calls) v_h : 0.01s CPU 0.06s WALL ( 14 calls) v_xc : 0.17s CPU 0.63s WALL ( 14 calls) newd : 0.39s CPU 0.69s WALL ( 14 calls) mix_rho : 0.54s CPU 1.12s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.75s WALL ( 5292 calls) cegterg : 257.42s CPU 260.19s WALL ( 2548 calls) Called by sum_band: sum_band:bec : 0.60s CPU 1.27s WALL ( 2548 calls) addusdens : 0.17s CPU 0.17s WALL ( 13 calls) Called by *egterg: h_psi : 165.89s CPU 171.56s WALL ( 10498 calls) s_psi : 4.66s CPU 5.11s WALL ( 10498 calls) g_psi : 0.20s CPU 0.31s WALL ( 7754 calls) cdiaghg : 50.61s CPU 49.76s WALL ( 10302 calls) cegterg:over : 16.41s CPU 14.38s WALL ( 7754 calls) cegterg:upda : 1.17s CPU 3.39s WALL ( 7754 calls) cegterg:last : 0.60s CPU 1.51s WALL ( 2548 calls) Called by h_psi: h_psi:vloc : 150.85s CPU 155.69s WALL ( 10498 calls) h_psi:vnl : 14.85s CPU 15.28s WALL ( 10498 calls) add_vuspsi : 2.24s CPU 4.36s WALL ( 10498 calls) General routines calbec : 16.74s CPU 14.27s WALL ( 13046 calls) fft : 0.48s CPU 1.90s WALL ( 418 calls) ffts : 0.24s CPU 0.88s WALL ( 108 calls) fftw : 174.51s CPU 178.86s WALL ( 1055688 calls) interpolate : 0.32s CPU 0.98s WALL ( 108 calls) Parallel routines fft_scatter : 115.78s CPU 117.85s WALL ( 1056214 calls) PWSCF : 5m33.34s CPU 6m17.80s WALL This run was terminated on: 0:41: 5 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=