Program PWSCF v.5.1.1 starts on 9Oct2015 at 16:12:57 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 9 766 567 108 Max 36 30 10 768 587 111 Sum 1693 1393 463 36805 27633 5269 bravais-lattice index = 14 lattice parameter (alat) = 8.1341 a.u. unit-cell volume = 373.3911 (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)= 8.134123 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.642047 celldm(5)= -0.220344 celldm(6)= -0.137609 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.137609 0.990487 0.000000 ) a(3) = ( -0.220344 -0.678826 0.700459 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.138931 0.449211 ) b(2) = ( 0.000000 1.009605 0.978424 ) b(3) = ( 0.000000 0.000000 1.427634 ) 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 0.1784543), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.3569086), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 0.5353629), wk = 0.0052083 k( 5) = ( 0.0000000 0.0000000 -0.7138171), wk = 0.0026042 k( 6) = ( 0.0000000 0.1262006 0.1223030), wk = 0.0052083 k( 7) = ( 0.0000000 0.1262006 0.3007573), wk = 0.0052083 k( 8) = ( 0.0000000 0.1262006 0.4792115), wk = 0.0052083 k( 9) = ( 0.0000000 0.1262006 0.6576658), wk = 0.0052083 k( 10) = ( 0.0000000 0.1262006 -0.5915142), wk = 0.0052083 k( 11) = ( 0.0000000 0.1262006 -0.4130599), wk = 0.0052083 k( 12) = ( 0.0000000 0.1262006 -0.2346056), wk = 0.0052083 k( 13) = ( 0.0000000 0.1262006 -0.0561513), wk = 0.0052083 k( 14) = ( 0.0000000 0.2524012 0.2446059), wk = 0.0052083 k( 15) = ( 0.0000000 0.2524012 0.4230602), wk = 0.0052083 k( 16) = ( 0.0000000 0.2524012 0.6015145), wk = 0.0052083 k( 17) = ( 0.0000000 0.2524012 0.7799688), wk = 0.0052083 k( 18) = ( 0.0000000 0.2524012 -0.4692112), wk = 0.0052083 k( 19) = ( 0.0000000 0.2524012 -0.2907569), wk = 0.0052083 k( 20) = ( 0.0000000 0.2524012 -0.1123026), wk = 0.0052083 k( 21) = ( 0.0000000 0.2524012 0.0661517), wk = 0.0052083 k( 22) = ( 0.0000000 0.3786018 0.3669089), wk = 0.0052083 k( 23) = ( 0.0000000 0.3786018 0.5453632), wk = 0.0052083 k( 24) = ( 0.0000000 0.3786018 0.7238175), wk = 0.0052083 k( 25) = ( 0.0000000 0.3786018 0.9022718), wk = 0.0052083 k( 26) = ( 0.0000000 0.3786018 -0.3469082), wk = 0.0052083 k( 27) = ( 0.0000000 0.3786018 -0.1684540), wk = 0.0052083 k( 28) = ( 0.0000000 0.3786018 0.0100003), wk = 0.0052083 k( 29) = ( 0.0000000 0.3786018 0.1884546), wk = 0.0052083 k( 30) = ( 0.0000000 -0.5048024 -0.4892119), wk = 0.0026042 k( 31) = ( 0.0000000 -0.5048024 -0.3107576), wk = 0.0052083 k( 32) = ( 0.0000000 -0.5048024 -0.1323033), wk = 0.0052083 k( 33) = ( 0.0000000 -0.5048024 0.0461510), wk = 0.0052083 k( 34) = ( 0.0000000 -0.5048024 -1.2030290), wk = 0.0026042 k( 35) = ( 0.1666667 0.0231551 0.0748684), wk = 0.0052083 k( 36) = ( 0.1666667 0.0231551 0.2533227), wk = 0.0052083 k( 37) = ( 0.1666667 0.0231551 0.4317770), wk = 0.0052083 k( 38) = ( 0.1666667 0.0231551 0.6102313), wk = 0.0052083 k( 39) = ( 0.1666667 0.0231551 -0.6389487), wk = 0.0052083 k( 40) = ( 0.1666667 0.0231551 -0.4604944), wk = 0.0052083 k( 41) = ( 0.1666667 0.0231551 -0.2820402), wk = 0.0052083 k( 42) = ( 0.1666667 0.0231551 -0.1035859), wk = 0.0052083 k( 43) = ( 0.1666667 0.1493557 0.1971714), wk = 0.0052083 k( 44) = ( 0.1666667 0.1493557 0.3756257), wk = 0.0052083 k( 45) = ( 0.1666667 0.1493557 0.5540800), wk = 0.0052083 k( 46) = ( 0.1666667 0.1493557 0.7325343), wk = 0.0052083 k( 47) = ( 0.1666667 0.1493557 -0.5166458), wk = 0.0052083 k( 48) = ( 0.1666667 0.1493557 -0.3381915), wk = 0.0052083 k( 49) = ( 0.1666667 0.1493557 -0.1597372), wk = 0.0052083 k( 50) = ( 0.1666667 0.1493557 0.0187171), wk = 0.0052083 k( 51) = ( 0.1666667 0.2755563 0.3194744), wk = 0.0052083 k( 52) = ( 0.1666667 0.2755563 0.4979286), wk = 0.0052083 k( 53) = ( 0.1666667 0.2755563 0.6763829), wk = 0.0052083 k( 54) = ( 0.1666667 0.2755563 0.8548372), wk = 0.0052083 k( 55) = ( 0.1666667 0.2755563 -0.3943428), wk = 0.0052083 k( 56) = ( 0.1666667 0.2755563 -0.2158885), wk = 0.0052083 k( 57) = ( 0.1666667 0.2755563 -0.0374342), wk = 0.0052083 k( 58) = ( 0.1666667 0.2755563 0.1410201), wk = 0.0052083 k( 59) = ( 0.1666667 0.4017569 0.4417773), wk = 0.0052083 k( 60) = ( 0.1666667 0.4017569 0.6202316), wk = 0.0052083 k( 61) = ( 0.1666667 0.4017569 0.7986859), wk = 0.0052083 k( 62) = ( 0.1666667 0.4017569 0.9771402), wk = 0.0052083 k( 63) = ( 0.1666667 0.4017569 -0.2720398), wk = 0.0052083 k( 64) = ( 0.1666667 0.4017569 -0.0935855), wk = 0.0052083 k( 65) = ( 0.1666667 0.4017569 0.0848688), wk = 0.0052083 k( 66) = ( 0.1666667 0.4017569 0.2633230), wk = 0.0052083 k( 67) = ( 0.1666667 -0.4816472 -0.4143435), wk = 0.0052083 k( 68) = ( 0.1666667 -0.4816472 -0.2358892), wk = 0.0052083 k( 69) = ( 0.1666667 -0.4816472 -0.0574349), wk = 0.0052083 k( 70) = ( 0.1666667 -0.4816472 0.1210194), wk = 0.0052083 k( 71) = ( 0.1666667 -0.4816472 -1.1281606), wk = 0.0052083 k( 72) = ( 0.1666667 -0.4816472 -0.9497063), wk = 0.0052083 k( 73) = ( 0.1666667 -0.4816472 -0.7712520), wk = 0.0052083 k( 74) = ( 0.1666667 -0.4816472 -0.5927977), wk = 0.0052083 k( 75) = ( 0.1666667 -0.3554466 -0.2920405), wk = 0.0052083 k( 76) = ( 0.1666667 -0.3554466 -0.1135862), wk = 0.0052083 k( 77) = ( 0.1666667 -0.3554466 0.0648681), wk = 0.0052083 k( 78) = ( 0.1666667 -0.3554466 0.2433224), wk = 0.0052083 k( 79) = ( 0.1666667 -0.3554466 -1.0058576), wk = 0.0052083 k( 80) = ( 0.1666667 -0.3554466 -0.8274033), wk = 0.0052083 k( 81) = ( 0.1666667 -0.3554466 -0.6489491), wk = 0.0052083 k( 82) = ( 0.1666667 -0.3554466 -0.4704948), wk = 0.0052083 k( 83) = ( 0.1666667 -0.2292460 -0.1697375), wk = 0.0052083 k( 84) = ( 0.1666667 -0.2292460 0.0087168), wk = 0.0052083 k( 85) = ( 0.1666667 -0.2292460 0.1871711), wk = 0.0052083 k( 86) = ( 0.1666667 -0.2292460 0.3656253), wk = 0.0052083 k( 87) = ( 0.1666667 -0.2292460 -0.8835547), wk = 0.0052083 k( 88) = ( 0.1666667 -0.2292460 -0.7051004), wk = 0.0052083 k( 89) = ( 0.1666667 -0.2292460 -0.5266461), wk = 0.0052083 k( 90) = ( 0.1666667 -0.2292460 -0.3481918), wk = 0.0052083 k( 91) = ( 0.1666667 -0.1030455 -0.0474345), wk = 0.0052083 k( 92) = ( 0.1666667 -0.1030455 0.1310197), wk = 0.0052083 k( 93) = ( 0.1666667 -0.1030455 0.3094740), wk = 0.0052083 k( 94) = ( 0.1666667 -0.1030455 0.4879283), wk = 0.0052083 k( 95) = ( 0.1666667 -0.1030455 -0.7612517), wk = 0.0052083 k( 96) = ( 0.1666667 -0.1030455 -0.5827974), wk = 0.0052083 k( 97) = ( 0.1666667 -0.1030455 -0.4043431), wk = 0.0052083 k( 98) = ( 0.1666667 -0.1030455 -0.2258888), wk = 0.0052083 k( 99) = ( 0.3333333 0.0463103 0.1497368), wk = 0.0052083 k( 100) = ( 0.3333333 0.0463103 0.3281911), wk = 0.0052083 k( 101) = ( 0.3333333 0.0463103 0.5066454), wk = 0.0052083 k( 102) = ( 0.3333333 0.0463103 0.6850997), wk = 0.0052083 k( 103) = ( 0.3333333 0.0463103 -0.5640803), wk = 0.0052083 k( 104) = ( 0.3333333 0.0463103 -0.3856260), wk = 0.0052083 k( 105) = ( 0.3333333 0.0463103 -0.2071717), wk = 0.0052083 k( 106) = ( 0.3333333 0.0463103 -0.0287174), wk = 0.0052083 k( 107) = ( 0.3333333 0.1725109 0.2720398), wk = 0.0052083 k( 108) = ( 0.3333333 0.1725109 0.4504941), wk = 0.0052083 k( 109) = ( 0.3333333 0.1725109 0.6289484), wk = 0.0052083 k( 110) = ( 0.3333333 0.1725109 0.8074027), wk = 0.0052083 k( 111) = ( 0.3333333 0.1725109 -0.4417773), wk = 0.0052083 k( 112) = ( 0.3333333 0.1725109 -0.2633230), wk = 0.0052083 k( 113) = ( 0.3333333 0.1725109 -0.0848688), wk = 0.0052083 k( 114) = ( 0.3333333 0.1725109 0.0935855), wk = 0.0052083 k( 115) = ( 0.3333333 0.2987115 0.3943428), wk = 0.0052083 k( 116) = ( 0.3333333 0.2987115 0.5727971), wk = 0.0052083 k( 117) = ( 0.3333333 0.2987115 0.7512514), wk = 0.0052083 k( 118) = ( 0.3333333 0.2987115 0.9297056), wk = 0.0052083 k( 119) = ( 0.3333333 0.2987115 -0.3194744), wk = 0.0052083 k( 120) = ( 0.3333333 0.2987115 -0.1410201), wk = 0.0052083 k( 121) = ( 0.3333333 0.2987115 0.0374342), wk = 0.0052083 k( 122) = ( 0.3333333 0.2987115 0.2158885), wk = 0.0052083 k( 123) = ( 0.3333333 0.4249121 0.5166458), wk = 0.0052083 k( 124) = ( 0.3333333 0.4249121 0.6951000), wk = 0.0052083 k( 125) = ( 0.3333333 0.4249121 0.8735543), wk = 0.0052083 k( 126) = ( 0.3333333 0.4249121 1.0520086), wk = 0.0052083 k( 127) = ( 0.3333333 0.4249121 -0.1971714), wk = 0.0052083 k( 128) = ( 0.3333333 0.4249121 -0.0187171), wk = 0.0052083 k( 129) = ( 0.3333333 0.4249121 0.1597372), wk = 0.0052083 k( 130) = ( 0.3333333 0.4249121 0.3381915), wk = 0.0052083 k( 131) = ( 0.3333333 -0.4584921 -0.3394750), wk = 0.0052083 k( 132) = ( 0.3333333 -0.4584921 -0.1610207), wk = 0.0052083 k( 133) = ( 0.3333333 -0.4584921 0.0174335), wk = 0.0052083 k( 134) = ( 0.3333333 -0.4584921 0.1958878), wk = 0.0052083 k( 135) = ( 0.3333333 -0.4584921 -1.0532922), wk = 0.0052083 k( 136) = ( 0.3333333 -0.4584921 -0.8748379), wk = 0.0052083 k( 137) = ( 0.3333333 -0.4584921 -0.6963836), wk = 0.0052083 k( 138) = ( 0.3333333 -0.4584921 -0.5179293), wk = 0.0052083 k( 139) = ( 0.3333333 -0.3322915 -0.2171721), wk = 0.0052083 k( 140) = ( 0.3333333 -0.3322915 -0.0387178), wk = 0.0052083 k( 141) = ( 0.3333333 -0.3322915 0.1397365), wk = 0.0052083 k( 142) = ( 0.3333333 -0.3322915 0.3181908), wk = 0.0052083 k( 143) = ( 0.3333333 -0.3322915 -0.9309892), wk = 0.0052083 k( 144) = ( 0.3333333 -0.3322915 -0.7525349), wk = 0.0052083 k( 145) = ( 0.3333333 -0.3322915 -0.5740806), wk = 0.0052083 k( 146) = ( 0.3333333 -0.3322915 -0.3956263), wk = 0.0052083 k( 147) = ( 0.3333333 -0.2060909 -0.0948691), wk = 0.0052083 k( 148) = ( 0.3333333 -0.2060909 0.0835852), wk = 0.0052083 k( 149) = ( 0.3333333 -0.2060909 0.2620395), wk = 0.0052083 k( 150) = ( 0.3333333 -0.2060909 0.4404938), wk = 0.0052083 k( 151) = ( 0.3333333 -0.2060909 -0.8086862), wk = 0.0052083 k( 152) = ( 0.3333333 -0.2060909 -0.6302320), wk = 0.0052083 k( 153) = ( 0.3333333 -0.2060909 -0.4517777), wk = 0.0052083 k( 154) = ( 0.3333333 -0.2060909 -0.2733234), wk = 0.0052083 k( 155) = ( 0.3333333 -0.0798903 0.0274339), wk = 0.0052083 k( 156) = ( 0.3333333 -0.0798903 0.2058882), wk = 0.0052083 k( 157) = ( 0.3333333 -0.0798903 0.3843424), wk = 0.0052083 k( 158) = ( 0.3333333 -0.0798903 0.5627967), wk = 0.0052083 k( 159) = ( 0.3333333 -0.0798903 -0.6863833), wk = 0.0052083 k( 160) = ( 0.3333333 -0.0798903 -0.5079290), wk = 0.0052083 k( 161) = ( 0.3333333 -0.0798903 -0.3294747), wk = 0.0052083 k( 162) = ( 0.3333333 -0.0798903 -0.1510204), wk = 0.0052083 k( 163) = ( -0.5000000 -0.0694654 -0.2246053), wk = 0.0026042 k( 164) = ( -0.5000000 -0.0694654 -0.0461510), wk = 0.0052083 k( 165) = ( -0.5000000 -0.0694654 0.1323033), wk = 0.0052083 k( 166) = ( -0.5000000 -0.0694654 0.3107576), wk = 0.0052083 k( 167) = ( -0.5000000 -0.0694654 -0.9384224), wk = 0.0026042 k( 168) = ( -0.5000000 0.0567352 -0.1023023), wk = 0.0052083 k( 169) = ( -0.5000000 0.0567352 0.0761520), wk = 0.0052083 k( 170) = ( -0.5000000 0.0567352 0.2546063), wk = 0.0052083 k( 171) = ( -0.5000000 0.0567352 0.4330606), wk = 0.0052083 k( 172) = ( -0.5000000 0.0567352 -0.8161194), wk = 0.0052083 k( 173) = ( -0.5000000 0.0567352 -0.6376652), wk = 0.0052083 k( 174) = ( -0.5000000 0.0567352 -0.4592109), wk = 0.0052083 k( 175) = ( -0.5000000 0.0567352 -0.2807566), wk = 0.0052083 k( 176) = ( -0.5000000 0.1829358 0.0200007), wk = 0.0052083 k( 177) = ( -0.5000000 0.1829358 0.1984550), wk = 0.0052083 k( 178) = ( -0.5000000 0.1829358 0.3769092), wk = 0.0052083 k( 179) = ( -0.5000000 0.1829358 0.5553635), wk = 0.0052083 k( 180) = ( -0.5000000 0.1829358 -0.6938165), wk = 0.0052083 k( 181) = ( -0.5000000 0.1829358 -0.5153622), wk = 0.0052083 k( 182) = ( -0.5000000 0.1829358 -0.3369079), wk = 0.0052083 k( 183) = ( -0.5000000 0.1829358 -0.1584536), wk = 0.0052083 k( 184) = ( -0.5000000 0.3091364 0.1423036), wk = 0.0052083 k( 185) = ( -0.5000000 0.3091364 0.3207579), wk = 0.0052083 k( 186) = ( -0.5000000 0.3091364 0.4992122), wk = 0.0052083 k( 187) = ( -0.5000000 0.3091364 0.6776665), wk = 0.0052083 k( 188) = ( -0.5000000 0.3091364 -0.5715135), wk = 0.0052083 k( 189) = ( -0.5000000 0.3091364 -0.3930592), wk = 0.0052083 k( 190) = ( -0.5000000 0.3091364 -0.2146049), wk = 0.0052083 k( 191) = ( -0.5000000 0.3091364 -0.0361506), wk = 0.0052083 k( 192) = ( -0.5000000 -0.5742678 -0.7138171), wk = 0.0026042 k( 193) = ( -0.5000000 -0.5742678 -0.5353629), wk = 0.0052083 k( 194) = ( -0.5000000 -0.5742678 -0.3569086), wk = 0.0052083 k( 195) = ( -0.5000000 -0.5742678 -0.1784543), wk = 0.0052083 k( 196) = ( -0.5000000 -0.5742678 -1.4276343), 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: 36805 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 27633 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 ( 767) G-vector shells 0.01 Mb ( 733) 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 57.0 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 = 5.1 total cpu time spent up to now is 92.5 secs total energy = -182.51717203 Ry Harris-Foulkes estimate = -182.68372051 Ry estimated scf accuracy < 0.43708852 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-03, avg # of iterations = 1.6 total cpu time spent up to now is 110.5 secs total energy = -182.52631039 Ry Harris-Foulkes estimate = -182.55653642 Ry estimated scf accuracy < 0.07745777 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.98E-04, avg # of iterations = 3.4 total cpu time spent up to now is 138.3 secs total energy = -182.55182047 Ry Harris-Foulkes estimate = -182.57061094 Ry estimated scf accuracy < 0.03802867 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 3.1 total cpu time spent up to now is 165.0 secs total energy = -182.55713203 Ry Harris-Foulkes estimate = -182.56728179 Ry estimated scf accuracy < 0.02132352 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.20E-05, avg # of iterations = 3.5 total cpu time spent up to now is 186.5 secs total energy = -182.56193262 Ry Harris-Foulkes estimate = -182.56249374 Ry estimated scf accuracy < 0.00222090 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.54E-06, avg # of iterations = 3.7 total cpu time spent up to now is 211.1 secs total energy = -182.56249770 Ry Harris-Foulkes estimate = -182.56269754 Ry estimated scf accuracy < 0.00058068 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-06, avg # of iterations = 3.4 total cpu time spent up to now is 233.4 secs total energy = -182.56261105 Ry Harris-Foulkes estimate = -182.56261347 Ry estimated scf accuracy < 0.00002544 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.79E-08, avg # of iterations = 3.5 total cpu time spent up to now is 259.7 secs total energy = -182.56263225 Ry Harris-Foulkes estimate = -182.56263432 Ry estimated scf accuracy < 0.00000841 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.23E-08, avg # of iterations = 1.1 total cpu time spent up to now is 276.5 secs total energy = -182.56263167 Ry Harris-Foulkes estimate = -182.56263263 Ry estimated scf accuracy < 0.00000263 Ry iteration # 10 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 3.1 total cpu time spent up to now is 302.6 secs total energy = -182.56263283 Ry Harris-Foulkes estimate = -182.56263301 Ry estimated scf accuracy < 0.00000051 Ry iteration # 11 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-09, avg # of iterations = 1.0 total cpu time spent up to now is 319.3 secs total energy = -182.56263280 Ry Harris-Foulkes estimate = -182.56263286 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.55E-10, avg # of iterations = 3.7 total cpu time spent up to now is 347.7 secs total energy = -182.56263287 Ry Harris-Foulkes estimate = -182.56263289 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.41E-10, avg # of iterations = 1.0 total cpu time spent up to now is 364.3 secs total energy = -182.56263287 Ry Harris-Foulkes estimate = -182.56263288 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.96E-11, avg # of iterations = 3.4 total cpu time spent up to now is 391.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3473 PWs) bands (ev): -47.8766 -47.8766 -22.7391 -22.7391 -19.9241 -19.9241 -19.7561 -19.7561 -19.7296 -19.7296 -17.9836 -17.9836 -7.8756 -7.8756 -4.8937 -4.8937 -4.4758 -4.4758 -4.3609 -4.3609 -0.2897 -0.2897 0.5842 0.5842 1.3878 1.3878 4.8286 4.8286 7.6867 7.6867 12.4661 12.4661 13.7865 13.7865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1785 ( 3462 PWs) bands (ev): -47.8764 -47.8764 -22.7316 -22.7316 -19.9237 -19.9215 -19.7543 -19.7528 -19.7330 -19.7293 -17.9973 -17.9971 -7.8521 -7.8520 -4.9764 -4.9724 -4.5254 -4.5164 -4.3079 -4.2971 -0.3346 -0.3344 0.5335 0.5360 1.4705 1.4751 4.7764 4.7776 7.9710 7.9732 12.4936 12.4983 13.5447 13.5472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3569 ( 3455 PWs) bands (ev): -47.8760 -47.8760 -22.7109 -22.7108 -19.9271 -19.9217 -19.7560 -19.7547 -19.7382 -19.7317 -18.0167 -18.0163 -7.8079 -7.8079 -5.0845 -5.0802 -4.6482 -4.6465 -4.2244 -4.2177 -0.4716 -0.4709 0.4698 0.4726 1.6516 1.6572 4.6910 4.6924 8.7161 8.7192 12.4505 12.4577 13.0930 13.0960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5354 ( 3454 PWs) bands (ev): -47.8755 -47.8755 -22.6863 -22.6862 -19.9373 -19.9317 -19.7711 -19.7682 -19.7391 -19.7355 -18.0166 -18.0162 -7.7817 -7.7816 -5.1407 -5.1379 -4.7357 -4.7344 -4.2172 -4.2134 -0.6458 -0.6448 0.4668 0.4688 1.8180 1.8217 4.6498 4.6506 9.6788 9.6816 12.1509 12.1518 12.3510 12.3529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7138 ( 3448 PWs) bands (ev): -47.8754 -47.8754 -22.6748 -22.6748 -19.9418 -19.9418 -19.7782 -19.7782 -19.7381 -19.7381 -18.0108 -18.0108 -7.7761 -7.7761 -5.1585 -5.1585 -4.7516 -4.7516 -4.2328 -4.2328 -0.7262 -0.7262 0.4797 0.4797 1.8863 1.8863 4.6436 4.6436 10.3285 10.3285 11.6056 11.6056 12.2068 12.2068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1262 0.1223 ( 3463 PWs) bands (ev): -47.8764 -47.8764 -22.7323 -22.7322 -19.9246 -19.9229 -19.7563 -19.7551 -19.7315 -19.7285 -17.9905 -17.9905 -7.8882 -7.8881 -4.8693 -4.8693 -4.5889 -4.5783 -4.3402 -4.3288 -0.3296 -0.3292 0.6186 0.6193 1.4588 1.4597 4.7671 4.7683 7.9156 7.9172 12.2760 12.2767 13.9945 13.9953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1262 0.3008 ( 3462 PWs) bands (ev): -47.8760 -47.8760 -22.7164 -22.7163 -19.9252 -19.9213 -19.7554 -19.7535 -19.7352 -19.7299 -18.0065 -18.0063 -7.8635 -7.8635 -4.9538 -4.9493 -4.7036 -4.6994 -4.2823 -4.2737 -0.4487 -0.4482 0.6120 0.6136 1.5952 1.5985 4.6294 4.6311 8.5394 8.5418 12.2620 12.2655 13.5388 13.5433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1262 0.4792 ( 3452 PWs) bands (ev): -47.8756 -47.8756 -22.6937 -22.6935 -19.9320 -19.9263 -19.7644 -19.7613 -19.7373 -19.7332 -18.0162 -18.0159 -7.8277 -7.8276 -5.0900 -5.0859 -4.7454 -4.7439 -4.2442 -4.2388 -0.5965 -0.5960 0.5764 0.5773 1.7592 1.7618 4.5737 4.5755 9.4670 9.4696 12.1388 12.1426 12.5805 12.5825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1262 0.6577 ( 3455 PWs) bands (ev): -47.8754 -47.8754 -22.6774 -22.6773 -19.9405 -19.9370 -19.7770 -19.7730 -19.7376 -19.7363 -18.0139 -18.0136 -7.8032 -7.8030 -5.1452 -5.1433 -4.7502 -4.7485 -4.2463 -4.2439 -0.6915 -0.6903 0.5307 0.5319 1.8699 1.8703 4.6177 4.6195 10.3155 10.3173 11.6449 11.6481 12.0751 12.0783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1262-0.5915 ( 3458 PWs) bands (ev): -47.8755 -47.8755 -22.6811 -22.6810 -19.9400 -19.9347 -19.7757 -19.7710 -19.7386 -19.7352 -18.0204 -18.0198 -7.7867 -7.7865 -5.1411 -5.1391 -4.7389 -4.7359 -4.2218 -4.2190 -0.6466 -0.6443 0.4518 0.4551 1.8693 1.8733 4.7052 4.7068 9.9779 9.9805 11.7348 11.7368 12.1492 12.1517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1262-0.4131 ( 3452 PWs) bands (ev): -47.8759 -47.8759 -22.7024 -22.7023 -19.9293 -19.9226 -19.7597 -19.7567 -19.7383 -19.7320 -18.0319 -18.0313 -7.7859 -7.7858 -5.1437 -5.1403 -4.6456 -4.6441 -4.1859 -4.1810 -0.4792 -0.4766 0.3799 0.3842 1.7501 1.7565 4.7907 4.7921 9.0278 9.0311 11.9588 11.9632 12.6113 12.6124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1262-0.2346 ( 3464 PWs) bands (ev): -47.8763 -47.8763 -22.7250 -22.7249 -19.9220 -19.9188 -19.7514 -19.7494 -19.7340 -19.7291 -18.0223 -18.0219 -7.8198 -7.8197 -5.1051 -5.1010 -4.4914 -4.4883 -4.2288 -4.2221 -0.3195 -0.3185 0.4039 0.4075 1.5738 1.5806 4.8585 4.8595 8.2192 8.2222 12.1316 12.1373 13.0087 13.0122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1262-0.0562 ( 3467 PWs) bands (ev): -47.8765 -47.8765 -22.7359 -22.7358 -19.9228 -19.9225 -19.7546 -19.7541 -19.7292 -19.7291 -17.9972 -17.9969 -7.8697 -7.8696 -4.9797 -4.9759 -4.3873 -4.3836 -4.3747 -4.3740 -0.2738 -0.2738 0.5275 0.5301 1.4466 1.4512 4.8678 4.8678 7.7980 7.7995 12.2616 12.2653 13.3634 13.3667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2524 0.2446 ( 3469 PWs) bands (ev): -47.8760 -47.8760 -22.7157 -22.7156 -19.9244 -19.9219 -19.7562 -19.7551 -19.7317 -19.7281 -18.0073 -18.0073 -7.9171 -7.9170 -4.8119 -4.8115 -4.7939 -4.7871 -4.3238 -4.3156 -0.4282 -0.4276 0.7140 0.7148 1.6207 1.6218 4.6476 4.6490 8.5473 8.5493 11.8696 11.8710 13.6333 13.6359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2524 0.4231 ( 3467 PWs) bands (ev): -47.8756 -47.8756 -22.6989 -22.6988 -19.9267 -19.9224 -19.7589 -19.7561 -19.7333 -19.7294 -18.0195 -18.0192 -7.8954 -7.8954 -5.0102 -5.0053 -4.7672 -4.7650 -4.2874 -4.2816 -0.5494 -0.5485 0.7258 0.7267 1.7396 1.7408 4.5388 4.5405 9.3631 9.3650 11.6873 11.6898 12.8814 12.8843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2524 0.6015 ( 3462 PWs) bands (ev): -47.8754 -47.8754 -22.6835 -22.6833 -19.9343 -19.9294 -19.7703 -19.7645 -19.7348 -19.7324 -18.0211 -18.0207 -7.8672 -7.8670 -5.1026 -5.0995 -4.7580 -4.7551 -4.2705 -4.2669 -0.6242 -0.6227 0.6639 0.6656 1.8398 1.8405 4.5724 4.5749 10.2645 10.2664 11.3161 11.3178 12.2539 12.2562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2524 0.7800 ( 3464 PWs) bands (ev): -47.8755 -47.8755 -22.6811 -22.6810 -19.9383 -19.9328 -19.7753 -19.7686 -19.7361 -19.7329 -18.0253 -18.0246 -7.8381 -7.8378 -5.1047 -5.1021 -4.7464 -4.7423 -4.2483 -4.2460 -0.5954 -0.5927 0.5373 0.5409 1.8792 1.8828 4.7073 4.7101 10.3571 10.3596 11.0259 11.0271 12.1701 12.1721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2524-0.4692 ( 3461 PWs) bands (ev): -47.8759 -47.8759 -22.6959 -22.6958 -19.9309 -19.9234 -19.7638 -19.7584 -19.7360 -19.7306 -18.0433 -18.0426 -7.8108 -7.8107 -5.1326 -5.1299 -4.6634 -4.6598 -4.1894 -4.1861 -0.4534 -0.4498 0.3881 0.3929 1.8274 1.8330 4.8628 4.8652 9.4571 9.4601 10.9885 10.9901 12.6231 12.6249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2524-0.2908 ( 3457 PWs) bands (ev): -47.8763 -47.8763 -22.7163 -22.7162 -19.9207 -19.9162 -19.7496 -19.7468 -19.7333 -19.7277 -18.0511 -18.0506 -7.8123 -7.8122 -5.1652 -5.1620 -4.5145 -4.5134 -4.1647 -4.1603 -0.2911 -0.2886 0.3233 0.3272 1.7004 1.7067 4.9653 4.9666 8.6205 8.6236 11.0964 11.0980 12.8852 12.8865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2524-0.1123 ( 3457 PWs) bands (ev): -47.8764 -47.8764 -22.7279 -22.7278 -19.9193 -19.9190 -19.7503 -19.7497 -19.7281 -19.7279 -18.0299 -18.0294 -7.8569 -7.8568 -5.0966 -5.0931 -4.4208 -4.4207 -4.2444 -4.2399 -0.2367 -0.2366 0.4201 0.4227 1.5788 1.5843 4.9650 4.9651 8.1157 8.1181 11.4601 11.4623 13.0058 13.0088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2524 0.0662 ( 3466 PWs) bands (ev): -47.8763 -47.8763 -22.7266 -22.7266 -19.9242 -19.9223 -19.7566 -19.7550 -19.7298 -19.7272 -18.0061 -18.0058 -7.9060 -7.9059 -4.9413 -4.9380 -4.5372 -4.5306 -4.3242 -4.3157 -0.3053 -0.3051 0.5984 0.5999 1.5468 1.5499 4.8363 4.8374 8.0852 8.0872 11.8317 11.8341 13.2996 13.3049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3786 0.3669 ( 3474 PWs) bands (ev): -47.8756 -47.8756 -22.6989 -22.6989 -19.9239 -19.9221 -19.7567 -19.7564 -19.7293 -19.7272 -18.0242 -18.0242 -7.9439 -7.9439 -4.9786 -4.9751 -4.7549 -4.7549 -4.3230 -4.3190 -0.5274 -0.5271 0.8235 0.8240 1.7676 1.7684 4.5660 4.5668 9.4351 9.4367 11.2734 11.2749 12.8969 12.8992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3786 0.5454 ( 3465 PWs) bands (ev): -47.8754 -47.8754 -22.6895 -22.6894 -19.9272 -19.9237 -19.7620 -19.7579 -19.7304 -19.7283 -18.0284 -18.0280 -7.9293 -7.9291 -5.0613 -5.0588 -4.7528 -4.7497 -4.3025 -4.2994 -0.5801 -0.5792 0.8091 0.8103 1.8249 1.8255 4.5477 4.5495 10.2249 10.2262 10.8247 10.8268 12.5672 12.5701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3786 0.7238 ( 3467 PWs) bands (ev): -47.8755 -47.8755 -22.6864 -22.6863 -19.9329 -19.9279 -19.7697 -19.7631 -19.7323 -19.7298 -18.0285 -18.0279 -7.9038 -7.9036 -5.0443 -5.0410 -4.7657 -4.7609 -4.2750 -4.2726 -0.5444 -0.5425 0.6830 0.6855 1.8531 1.8553 4.6747 4.6776 10.2716 10.2728 10.7699 10.7720 12.4081 12.4108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3786 0.9023 ( 3470 PWs) bands (ev): -47.8758 -47.8758 -22.6952 -22.6951 -19.9306 -19.9237 -19.7652 -19.7589 -19.7327 -19.7287 -18.0443 -18.0435 -7.8650 -7.8648 -5.0775 -5.0746 -4.6844 -4.6799 -4.2169 -4.2154 -0.4169 -0.4138 0.4855 0.4892 1.8406 1.8442 4.8727 4.8756 9.7894 9.7911 10.3491 10.3506 12.7947 12.7983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3786-0.3469 ( 3453 PWs) bands (ev): -47.8762 -47.8762 -22.7106 -22.7105 -19.9204 -19.9152 -19.7504 -19.7469 -19.7310 -19.7259 -18.0668 -18.0662 -7.8332 -7.8330 -5.1608 -5.1592 -4.5396 -4.5375 -4.1532 -4.1511 -0.2638 -0.2609 0.3278 0.3313 1.7813 1.7853 5.0335 5.0352 9.1267 9.1290 10.1273 10.1283 13.0054 13.0079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3786-0.1685 ( 3456 PWs) bands (ev): -47.8764 -47.8764 -22.7199 -22.7199 -19.9158 -19.9156 -19.7459 -19.7456 -19.7265 -19.7262 -18.0628 -18.0625 -7.8459 -7.8458 -5.1614 -5.1593 -4.4613 -4.4613 -4.1615 -4.1588 -0.2013 -0.2013 0.3360 0.3375 1.7072 1.7107 5.0661 5.0661 8.6021 8.6045 10.4146 10.4148 13.0132 13.0144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3786 0.0100 ( 3452 PWs) bands (ev): -47.8762 -47.8762 -22.7179 -22.7178 -19.9229 -19.9196 -19.7553 -19.7524 -19.7288 -19.7258 -18.0348 -18.0343 -7.8972 -7.8970 -5.0466 -5.0439 -4.5286 -4.5275 -4.2441 -4.2403 -0.2749 -0.2739 0.5100 0.5111 1.6732 1.6756 4.9434 4.9448 8.4759 8.4782 11.0234 11.0247 12.9720 12.9768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3786 0.1885 ( 3461 PWs) bands (ev): -47.8759 -47.8759 -22.7092 -22.7092 -19.9256 -19.9228 -19.7594 -19.7568 -19.7296 -19.7270 -18.0189 -18.0186 -7.9380 -7.9378 -4.9053 -4.9013 -4.7207 -4.7181 -4.3102 -4.3050 -0.4111 -0.4107 0.7141 0.7142 1.7025 1.7038 4.7312 4.7326 8.7852 8.7873 11.4473 11.4491 13.1839 13.1890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5048-0.4892 ( 3478 PWs) bands (ev): -47.8754 -47.8754 -22.6919 -22.6919 -19.9230 -19.9230 -19.7571 -19.7571 -19.7273 -19.7273 -18.0313 -18.0313 -7.9544 -7.9544 -5.0505 -5.0505 -4.7319 -4.7319 -4.3239 -4.3239 -0.5680 -0.5680 0.8727 0.8727 1.8239 1.8239 4.5436 4.5436 10.2394 10.2394 10.5922 10.5922 12.6268 12.6268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5048-0.3108 ( 3469 PWs) bands (ev): -47.8755 -47.8755 -22.6937 -22.6937 -19.9267 -19.9238 -19.7621 -19.7582 -19.7290 -19.7277 -18.0281 -18.0277 -7.9469 -7.9467 -4.9958 -4.9929 -4.7610 -4.7570 -4.3095 -4.3069 -0.5244 -0.5237 0.8047 0.8057 1.8124 1.8134 4.6237 4.6255 9.7408 9.7422 11.0048 11.0062 12.7860 12.7889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5048-0.1323 ( 3455 PWs) bands (ev): -47.8759 -47.8759 -22.7007 -22.7007 -19.9283 -19.9233 -19.7632 -19.7581 -19.7301 -19.7272 -18.0342 -18.0335 -7.9165 -7.9163 -4.9977 -4.9942 -4.7026 -4.6984 -4.2575 -4.2550 -0.4025 -0.4009 0.6192 0.6210 1.7893 1.7906 4.8225 4.8250 9.2544 9.2563 10.8663 10.8679 12.9026 12.9093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5048 0.0462 ( 3456 PWs) bands (ev): -47.8762 -47.8762 -22.7112 -22.7112 -19.9214 -19.9166 -19.7528 -19.7492 -19.7292 -19.7252 -18.0600 -18.0594 -7.8679 -7.8677 -5.1189 -5.1175 -4.5439 -4.5417 -4.1802 -4.1790 -0.2566 -0.2545 0.4036 0.4057 1.7700 1.7709 5.0245 5.0263 9.0361 9.0379 10.1515 10.1528 13.0522 13.0562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5048-1.2030 ( 3446 PWs) bands (ev): -47.8763 -47.8763 -22.7166 -22.7166 -19.9142 -19.9142 -19.7440 -19.7440 -19.7255 -19.7255 -18.0764 -18.0764 -7.8418 -7.8418 -5.1783 -5.1783 -4.4778 -4.4778 -4.1367 -4.1367 -0.1872 -0.1872 0.3061 0.3061 1.7628 1.7628 5.1092 5.1092 9.0468 9.0468 9.7488 9.7488 13.0927 13.0927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0232 0.0749 ( 3469 PWs) bands (ev): -47.8765 -47.8765 -22.7335 -22.7335 -19.9218 -19.9215 -19.7534 -19.7529 -19.7289 -19.7288 -18.0067 -18.0063 -7.8658 -7.8657 -5.0224 -5.0185 -4.3918 -4.3915 -4.3332 -4.3287 -0.2627 -0.2627 0.4927 0.4956 1.4865 1.4919 4.8959 4.8959 7.8827 7.8846 12.0631 12.0670 13.1959 13.1999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0232 0.2533 ( 3461 PWs) bands (ev): -47.8763 -47.8763 -22.7221 -22.7220 -19.9215 -19.9179 -19.7506 -19.7483 -19.7340 -19.7287 -18.0324 -18.0319 -7.8139 -7.8138 -5.1336 -5.1297 -4.4960 -4.4944 -4.2019 -4.1961 -0.3110 -0.3095 0.3685 0.3722 1.6170 1.6239 4.8946 4.8956 8.3374 8.3405 11.8159 11.8199 12.9252 12.9274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0232 0.4318 ( 3456 PWs) bands (ev): -47.8759 -47.8759 -22.6998 -22.6997 -19.9300 -19.9229 -19.7613 -19.7574 -19.7377 -19.7317 -18.0366 -18.0359 -7.7893 -7.7892 -5.1466 -5.1434 -4.6509 -4.6485 -4.1826 -4.1782 -0.4742 -0.4711 0.3712 0.3759 1.7811 1.7874 4.8206 4.8222 9.1582 9.1614 11.6398 11.6428 12.5832 12.5842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0232 0.6102 ( 3459 PWs) bands (ev): -47.8755 -47.8755 -22.6804 -22.6803 -19.9399 -19.9346 -19.7762 -19.7708 -19.7380 -19.7346 -18.0220 -18.0214 -7.7999 -7.7997 -5.1325 -5.1304 -4.7401 -4.7366 -4.2297 -4.2272 -0.6332 -0.6306 0.4701 0.4737 1.8778 1.8817 4.7116 4.7136 10.0987 10.1012 11.5125 11.5144 12.1321 12.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0232-0.6389 ( 3460 PWs) bands (ev): -47.8754 -47.8754 -22.6792 -22.6791 -19.9388 -19.9345 -19.7753 -19.7703 -19.7370 -19.7352 -18.0160 -18.0156 -7.8221 -7.8219 -5.1338 -5.1314 -4.7514 -4.7493 -4.2539 -4.2509 -0.6693 -0.6679 0.5684 0.5699 1.8597 1.8602 4.6022 4.6043 10.3023 10.3043 11.5998 11.6024 12.0684 12.0711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0232-0.4605 ( 3457 PWs) bands (ev): -47.8756 -47.8756 -22.6959 -22.6957 -19.9301 -19.9247 -19.7624 -19.7591 -19.7362 -19.7319 -18.0170 -18.0167 -7.8500 -7.8498 -5.0633 -5.0589 -4.7535 -4.7517 -4.2574 -4.2518 -0.5785 -0.5777 0.6260 0.6268 1.7467 1.7488 4.5552 4.5571 9.4175 9.4199 12.0025 12.0058 12.7056 12.7076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0232-0.2820 ( 3460 PWs) bands (ev): -47.8760 -47.8760 -22.7169 -22.7168 -19.9248 -19.9214 -19.7555 -19.7538 -19.7339 -19.7292 -18.0055 -18.0053 -7.8835 -7.8834 -4.9020 -4.8978 -4.7334 -4.7288 -4.2996 -4.2908 -0.4414 -0.4407 0.6550 0.6563 1.5945 1.5968 4.6261 4.6277 8.5187 8.5209 12.1356 12.1380 13.6157 13.6191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0232-0.1036 ( 3462 PWs) bands (ev): -47.8764 -47.8764 -22.7310 -22.7309 -19.9246 -19.9229 -19.7565 -19.7553 -19.7309 -19.7281 -17.9935 -17.9933 -7.8969 -7.8968 -4.8775 -4.8757 -4.5788 -4.5688 -4.3425 -4.3315 -0.3232 -0.3229 0.6229 0.6239 1.4792 1.4809 4.7826 4.7837 7.9465 7.9481 12.1580 12.1592 13.8216 13.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1494 0.1972 ( 3461 PWs) bands (ev): -47.8763 -47.8763 -22.7238 -22.7238 -19.9238 -19.9215 -19.7563 -19.7543 -19.7294 -19.7267 -18.0149 -18.0146 -7.9060 -7.9059 -4.9789 -4.9756 -4.5266 -4.5225 -4.3009 -4.2943 -0.2950 -0.2946 0.5738 0.5752 1.5882 1.5915 4.8709 4.8720 8.1922 8.1944 11.6009 11.6032 13.1169 13.1223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1494 0.3756 ( 3457 PWs) bands (ev): -47.8759 -47.8759 -22.7062 -22.7062 -19.9272 -19.9218 -19.7602 -19.7554 -19.7336 -19.7286 -18.0279 -18.0273 -7.8376 -7.8375 -5.0905 -5.0870 -4.6591 -4.6567 -4.2217 -4.2172 -0.4439 -0.4424 0.4887 0.4906 1.7365 1.7401 4.7699 4.7721 8.9706 8.9735 11.5612 11.5645 12.9919 12.9956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1494 0.5541 ( 3465 PWs) bands (ev): -47.8755 -47.8755 -22.6861 -22.6860 -19.9379 -19.9310 -19.7751 -19.7671 -19.7349 -19.7316 -18.0198 -18.0190 -7.7961 -7.7958 -5.1624 -5.1593 -4.7224 -4.7183 -4.2346 -4.2318 -0.6052 -0.6032 0.4685 0.4703 1.8578 1.8601 4.6811 4.6843 9.9528 9.9556 11.6092 11.6126 12.2497 12.2507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1494 0.7325 ( 3459 PWs) bands (ev): -47.8754 -47.8754 -22.6783 -22.6783 -19.9428 -19.9365 -19.7814 -19.7727 -19.7347 -19.7330 -18.0123 -18.0115 -7.7914 -7.7912 -5.1866 -5.1841 -4.7249 -4.7214 -4.2598 -4.2583 -0.6695 -0.6676 0.4909 0.4917 1.8938 1.8940 4.6347 4.6382 10.5607 10.5637 11.5587 11.5604 11.8082 11.8123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1494-0.5166 ( 3461 PWs) bands (ev): -47.8755 -47.8755 -22.6896 -22.6895 -19.9350 -19.9285 -19.7714 -19.7642 -19.7345 -19.7310 -18.0194 -18.0187 -7.8179 -7.8177 -5.1317 -5.1282 -4.7351 -4.7312 -4.2410 -4.2373 -0.5932 -0.5918 0.5253 0.5262 1.8294 1.8314 4.6481 4.6510 9.7640 9.7667 11.7050 11.7089 12.4478 12.4483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1494-0.3382 ( 3458 PWs) bands (ev): -47.8759 -47.8759 -22.7098 -22.7098 -19.9260 -19.9218 -19.7588 -19.7552 -19.7324 -19.7281 -18.0202 -18.0197 -7.8747 -7.8746 -5.0148 -5.0110 -4.6785 -4.6765 -4.2600 -4.2546 -0.4355 -0.4348 0.5849 0.5860 1.6954 1.6983 4.7263 4.7282 8.7973 8.7999 11.6990 11.7023 13.1835 13.1883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1494-0.1597 ( 3463 PWs) bands (ev): -47.8763 -47.8763 -22.7254 -22.7254 -19.9251 -19.9235 -19.7581 -19.7568 -19.7287 -19.7267 -18.0044 -18.0042 -7.9362 -7.9361 -4.8829 -4.8803 -4.5626 -4.5552 -4.3497 -4.3410 -0.2954 -0.2953 0.6553 0.6561 1.5566 1.5586 4.8451 4.8461 8.0842 8.0859 11.7007 11.7022 13.2581 13.2625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1494 0.0187 ( 3461 PWs) bands (ev): -47.8765 -47.8765 -22.7304 -22.7304 -19.9258 -19.9252 -19.7592 -19.7587 -19.7268 -19.7266 -17.9982 -17.9981 -7.9523 -7.9523 -4.8578 -4.8563 -4.4564 -4.4547 -4.4079 -4.4079 -0.2396 -0.2396 0.6592 0.6597 1.5064 1.5074 4.9157 4.9157 7.8530 7.8535 11.6809 11.6816 13.1906 13.1932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2756 0.3195 ( 3459 PWs) bands (ev): -47.8759 -47.8759 -22.7063 -22.7063 -19.9264 -19.9230 -19.7607 -19.7573 -19.7294 -19.7270 -18.0240 -18.0236 -7.9353 -7.9351 -4.9371 -4.9333 -4.7117 -4.7086 -4.2934 -4.2894 -0.4067 -0.4060 0.6910 0.6915 1.7331 1.7342 4.7638 4.7656 8.9175 8.9195 11.2752 11.2771 13.0341 13.0401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2756 0.4979 ( 3462 PWs) bands (ev): -47.8755 -47.8755 -22.6906 -22.6905 -19.9332 -19.9269 -19.7703 -19.7624 -19.7318 -19.7288 -18.0225 -18.0218 -7.8552 -7.8550 -5.0984 -5.0948 -4.7501 -4.7452 -4.2567 -4.2534 -0.5658 -0.5643 0.5947 0.5955 1.8395 1.8402 4.6531 4.6564 9.8619 9.8641 11.3014 11.3045 12.6511 12.6533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2756 0.6764 ( 3465 PWs) bands (ev): -47.8754 -47.8754 -22.6805 -22.6805 -19.9416 -19.9341 -19.7810 -19.7706 -19.7326 -19.7305 -18.0137 -18.0128 -7.8058 -7.8056 -5.1887 -5.1858 -4.7204 -4.7162 -4.2707 -4.2686 -0.6409 -0.6387 0.5128 0.5138 1.8949 1.8951 4.6280 4.6321 10.7292 10.7323 11.2393 11.2420 11.8897 11.8909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2756 0.8548 ( 3468 PWs) bands (ev): -47.8755 -47.8755 -22.6856 -22.6856 -19.9385 -19.9307 -19.7770 -19.7671 -19.7329 -19.7297 -18.0214 -18.0204 -7.8020 -7.8017 -5.1756 -5.1724 -4.7128 -4.7080 -4.2440 -4.2419 -0.5832 -0.5807 0.4662 0.4678 1.8773 1.8784 4.6952 4.6992 10.2280 10.2307 11.1719 11.1749 12.2659 12.2666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2756-0.3943 ( 3465 PWs) bands (ev): -47.8759 -47.8759 -22.7020 -22.7020 -19.9280 -19.9221 -19.7627 -19.7565 -19.7317 -19.7273 -18.0363 -18.0355 -7.8506 -7.8504 -5.0973 -5.0942 -4.6683 -4.6645 -4.2159 -4.2130 -0.4253 -0.4233 0.4870 0.4887 1.7919 1.7933 4.8223 4.8252 9.2659 9.2684 10.9674 10.9694 13.0672 13.0717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2756-0.2159 ( 3454 PWs) bands (ev): -47.8762 -47.8762 -22.7164 -22.7164 -19.9248 -19.9213 -19.7579 -19.7550 -19.7279 -19.7256 -18.0307 -18.0301 -7.9371 -7.9369 -4.9837 -4.9812 -4.5432 -4.5419 -4.2797 -4.2761 -0.2630 -0.2622 0.5882 0.5889 1.6758 1.6770 4.9482 4.9495 8.4616 8.4635 10.9737 10.9748 12.8385 12.8437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2756-0.0374 ( 3446 PWs) bands (ev): -47.8764 -47.8764 -22.7214 -22.7214 -19.9280 -19.9262 -19.7620 -19.7604 -19.7258 -19.7254 -18.0128 -18.0125 -8.0053 -8.0052 -4.8462 -4.8443 -4.4509 -4.4507 -4.4200 -4.4182 -0.1954 -0.1954 0.7109 0.7110 1.5994 1.5998 4.9959 4.9959 8.0707 8.0714 11.1651 11.1657 12.5449 12.5480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2756 0.1410 ( 3456 PWs) bands (ev): -47.8762 -47.8762 -22.7177 -22.7176 -19.9273 -19.9263 -19.7615 -19.7607 -19.7268 -19.7260 -18.0121 -18.0120 -8.0028 -8.0027 -4.8060 -4.8049 -4.5923 -4.5864 -4.3827 -4.3761 -0.2564 -0.2561 0.7526 0.7527 1.6267 1.6275 4.9122 4.9128 8.2458 8.2471 11.2728 11.2733 12.6531 12.6551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4018 0.4418 ( 3473 PWs) bands (ev): -47.8755 -47.8755 -22.6913 -22.6913 -19.9286 -19.9249 -19.7646 -19.7596 -19.7299 -19.7282 -18.0287 -18.0282 -7.9370 -7.9367 -5.0083 -5.0051 -4.7666 -4.7619 -4.2975 -4.2950 -0.5278 -0.5267 0.7725 0.7740 1.8268 1.8281 4.6424 4.6447 9.8962 9.8976 10.9318 10.9336 12.6755 12.6784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4018 0.6202 ( 3458 PWs) bands (ev): -47.8754 -47.8754 -22.6844 -22.6843 -19.9357 -19.9293 -19.7741 -19.7652 -19.7313 -19.7293 -18.0194 -18.0187 -7.8567 -7.8565 -5.1276 -5.1245 -4.7562 -4.7514 -4.2733 -4.2702 -0.6184 -0.6169 0.6299 0.6310 1.8722 1.8728 4.6014 4.6050 10.6104 10.6118 10.8561 10.8596 12.3979 12.4022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4018 0.7987 ( 3466 PWs) bands (ev): -47.8755 -47.8755 -22.6864 -22.6864 -19.9377 -19.9300 -19.7762 -19.7664 -19.7324 -19.7293 -18.0218 -18.0209 -7.8118 -7.8115 -5.1650 -5.1618 -4.7184 -4.7135 -4.2465 -4.2442 -0.5769 -0.5746 0.4869 0.4884 1.8743 1.8749 4.6908 4.6948 10.2117 10.2141 11.1310 11.1340 12.3265 12.3272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4018 0.9771 ( 3466 PWs) bands (ev): -47.8759 -47.8759 -22.6980 -22.6980 -19.9293 -19.9223 -19.7644 -19.7571 -19.7322 -19.7275 -18.0443 -18.0434 -7.8244 -7.8242 -5.1436 -5.1409 -4.6600 -4.6555 -4.1949 -4.1934 -0.4247 -0.4217 0.4131 0.4158 1.8358 1.8372 4.8638 4.8670 9.7205 9.7224 10.4117 10.4135 13.0379 13.0403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4018-0.2720 ( 3460 PWs) bands (ev): -47.8762 -47.8762 -22.7093 -22.7092 -19.9236 -19.9179 -19.7556 -19.7516 -19.7289 -19.7256 -18.0569 -18.0562 -7.9012 -7.9010 -5.0695 -5.0681 -4.5548 -4.5526 -4.2063 -4.2053 -0.2464 -0.2444 0.4627 0.4653 1.7726 1.7748 5.0305 5.0321 9.0347 9.0363 10.1442 10.1456 12.9017 12.9066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4018-0.0936 ( 3440 PWs) bands (ev): -47.8763 -47.8763 -22.7118 -22.7117 -19.9279 -19.9223 -19.7614 -19.7567 -19.7267 -19.7253 -18.0421 -18.0415 -7.9996 -7.9994 -4.9349 -4.9337 -4.4904 -4.4904 -4.3072 -4.3060 -0.1573 -0.1572 0.6286 0.6309 1.7140 1.7164 5.0924 5.0924 8.5456 8.5468 10.3744 10.3752 12.4264 12.4310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4018 0.0849 ( 3453 PWs) bands (ev): -47.8762 -47.8762 -22.7072 -22.7072 -19.9307 -19.9282 -19.7652 -19.7632 -19.7274 -19.7266 -18.0257 -18.0254 -8.0491 -8.0489 -4.7907 -4.7894 -4.6006 -4.5986 -4.3809 -4.3780 -0.2135 -0.2128 0.8065 0.8079 1.7004 1.7019 4.9946 4.9952 8.5579 8.5590 10.8263 10.8268 12.1166 12.1193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4018 0.2633 ( 3465 PWs) bands (ev): -47.8758 -47.8758 -22.7001 -22.7000 -19.9275 -19.9264 -19.7623 -19.7614 -19.7286 -19.7277 -18.0271 -18.0270 -8.0184 -8.0181 -4.8159 -4.8128 -4.7406 -4.7379 -4.3594 -4.3573 -0.3632 -0.3624 0.8549 0.8558 1.7537 1.7549 4.8012 4.8017 9.0711 9.0724 11.0072 11.0078 12.4570 12.4596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4816-0.4143 ( 3466 PWs) bands (ev): -47.8754 -47.8754 -22.6877 -22.6876 -19.9294 -19.9252 -19.7646 -19.7596 -19.7319 -19.7295 -18.0263 -18.0258 -7.9113 -7.9111 -5.0717 -5.0688 -4.7588 -4.7554 -4.2909 -4.2873 -0.5907 -0.5896 0.7655 0.7669 1.8276 1.8282 4.5529 4.5551 10.2314 10.2329 10.9743 10.9764 12.4905 12.4935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4816-0.2359 ( 3462 PWs) bands (ev): -47.8755 -47.8755 -22.6914 -22.6913 -19.9331 -19.9269 -19.7695 -19.7623 -19.7332 -19.7299 -18.0205 -18.0198 -7.8414 -7.8413 -5.1056 -5.1019 -4.7456 -4.7414 -4.2510 -4.2472 -0.5776 -0.5763 0.5757 0.5761 1.8224 1.8238 4.6368 4.6397 9.7286 9.7311 11.5628 11.5662 12.6221 12.6234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4816-0.0574 ( 3459 PWs) bands (ev): -47.8759 -47.8759 -22.7003 -22.7002 -19.9289 -19.9221 -19.7628 -19.7565 -19.7339 -19.7286 -18.0396 -18.0388 -7.8107 -7.8105 -5.1475 -5.1446 -4.6533 -4.6496 -4.1917 -4.1886 -0.4423 -0.4396 0.4019 0.4049 1.8044 1.8080 4.8369 4.8397 9.3391 9.3420 11.0128 11.0149 12.8903 12.8919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4816 0.1210 ( 3460 PWs) bands (ev): -47.8762 -47.8762 -22.7082 -22.7081 -19.9222 -19.9156 -19.7519 -19.7482 -19.7315 -19.7268 -18.0676 -18.0670 -7.8472 -7.8471 -5.1354 -5.1336 -4.5478 -4.5456 -4.1636 -4.1613 -0.2584 -0.2552 0.3421 0.3466 1.7925 1.7979 5.0448 5.0464 9.1827 9.1850 10.1030 10.1038 12.8427 12.8459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4816-1.1282 ( 3445 PWs) bands (ev): -47.8763 -47.8763 -22.7072 -22.7070 -19.9252 -19.9167 -19.7569 -19.7501 -19.7287 -19.7265 -18.0689 -18.0683 -7.9407 -7.9404 -5.0273 -5.0266 -4.5068 -4.5068 -4.2224 -4.2210 -0.1461 -0.1461 0.4543 0.4585 1.7905 1.7967 5.1468 5.1468 9.1528 9.1532 9.7065 9.7084 12.5470 12.5513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4816-0.9497 ( 3454 PWs) bands (ev): -47.8761 -47.8761 -22.6986 -22.6985 -19.9323 -19.9253 -19.7661 -19.7605 -19.7304 -19.7282 -18.0477 -18.0471 -8.0254 -8.0251 -4.8716 -4.8700 -4.6031 -4.6008 -4.3113 -4.3106 -0.1945 -0.1928 0.6972 0.7017 1.7847 1.7901 5.0693 5.0704 9.1272 9.1281 10.1445 10.1459 12.2118 12.2165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4816-0.7713 ( 3458 PWs) bands (ev): -47.8758 -47.8758 -22.6910 -22.6909 -19.9313 -19.9285 -19.7659 -19.7639 -19.7322 -19.7293 -18.0357 -18.0355 -8.0429 -8.0425 -4.8288 -4.8262 -4.7238 -4.7205 -4.3566 -4.3556 -0.3335 -0.3320 0.8824 0.8848 1.7846 1.7870 4.8535 4.8544 9.4781 9.4789 10.7256 10.7269 12.0767 12.0804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4816-0.5928 ( 3472 PWs) bands (ev): -47.8755 -47.8755 -22.6880 -22.6878 -19.9276 -19.9249 -19.7611 -19.7598 -19.7322 -19.7291 -18.0347 -18.0346 -7.9914 -7.9910 -4.9920 -4.9905 -4.7173 -4.7162 -4.3347 -4.3327 -0.4870 -0.4857 0.8911 0.8926 1.8088 1.8098 4.6390 4.6399 10.1168 10.1173 10.7324 10.7338 12.4423 12.4439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3554-0.2920 ( 3463 PWs) bands (ev): -47.8756 -47.8756 -22.6977 -22.6975 -19.9283 -19.9234 -19.7605 -19.7573 -19.7348 -19.7306 -18.0181 -18.0178 -7.8731 -7.8730 -5.0355 -5.0307 -4.7618 -4.7597 -4.2720 -4.2662 -0.5625 -0.5616 0.6770 0.6779 1.7401 1.7417 4.5433 4.5452 9.3820 9.3841 11.8467 11.8496 12.8122 12.8146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3554-0.1136 ( 3457 PWs) bands (ev): -47.8759 -47.8759 -22.7074 -22.7073 -19.9273 -19.9218 -19.7589 -19.7551 -19.7357 -19.7300 -18.0250 -18.0244 -7.8181 -7.8180 -5.1023 -5.0986 -4.6505 -4.6489 -4.2155 -4.2102 -0.4587 -0.4573 0.4615 0.4640 1.7118 1.7167 4.7481 4.7499 8.8856 8.8887 11.9027 11.9074 12.9067 12.9103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3554 0.0649 ( 3454 PWs) bands (ev): -47.8762 -47.8762 -22.7139 -22.7137 -19.9214 -19.9156 -19.7492 -19.7465 -19.7345 -19.7286 -18.0565 -18.0560 -7.8042 -7.8042 -5.1715 -5.1683 -4.5200 -4.5188 -4.1537 -4.1492 -0.2902 -0.2871 0.2916 0.2966 1.7209 1.7283 4.9832 4.9843 8.6936 8.6968 11.0887 11.0904 12.7188 12.7208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3554 0.2433 ( 3452 PWs) bands (ev): -47.8763 -47.8763 -22.7103 -22.7101 -19.9218 -19.9130 -19.7506 -19.7440 -19.7306 -19.7282 -18.0774 -18.0770 -7.8578 -7.8576 -5.1212 -5.1186 -4.4907 -4.4906 -4.1632 -4.1592 -0.1674 -0.1674 0.2845 0.2894 1.7749 1.7837 5.1240 5.1240 8.8652 8.8679 10.3518 10.3526 12.3834 12.3865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3554-1.0059 ( 3455 PWs) bands (ev): -47.8761 -47.8761 -22.6969 -22.6967 -19.9305 -19.9204 -19.7625 -19.7548 -19.7333 -19.7302 -18.0652 -18.0645 -7.9455 -7.9452 -4.9753 -4.9731 -4.5904 -4.5880 -4.2431 -4.2400 -0.2162 -0.2128 0.4923 0.4989 1.8308 1.8393 5.0933 5.0944 9.4077 9.4095 10.0476 10.0488 12.1612 12.1646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3554-0.8274 ( 3454 PWs) bands (ev): -47.8758 -47.8758 -22.6845 -22.6843 -19.9348 -19.9291 -19.7687 -19.7645 -19.7365 -19.7320 -18.0445 -18.0439 -8.0005 -8.0001 -4.8739 -4.8707 -4.7356 -4.7312 -4.3118 -4.3091 -0.3508 -0.3479 0.7503 0.7558 1.8336 1.8397 4.8953 4.8969 10.1065 10.1071 10.2775 10.2788 12.0825 12.0869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3554-0.6489 ( 3461 PWs) bands (ev): -47.8755 -47.8755 -22.6824 -22.6821 -19.9307 -19.9267 -19.7635 -19.7614 -19.7367 -19.7318 -18.0370 -18.0369 -7.9916 -7.9911 -4.9999 -4.9971 -4.7108 -4.7098 -4.3268 -4.3232 -0.4751 -0.4732 0.8785 0.8811 1.8032 1.8052 4.6443 4.6458 10.4966 10.4972 10.7019 10.7042 12.0925 12.0950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3554-0.4705 ( 3468 PWs) bands (ev): -47.8754 -47.8754 -22.6886 -22.6884 -19.9273 -19.9227 -19.7580 -19.7570 -19.7348 -19.7304 -18.0302 -18.0301 -7.9382 -7.9380 -5.0601 -5.0561 -4.7319 -4.7313 -4.3043 -4.2993 -0.5578 -0.5562 0.8350 0.8367 1.7752 1.7754 4.4968 4.4983 10.0486 10.0492 11.2460 11.2477 12.3605 12.3628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2292-0.1697 ( 3464 PWs) bands (ev): -47.8760 -47.8760 -22.7152 -22.7150 -19.9258 -19.9214 -19.7554 -19.7536 -19.7364 -19.7306 -18.0089 -18.0087 -7.8433 -7.8432 -5.0032 -4.9986 -4.6787 -4.6752 -4.2632 -4.2551 -0.4565 -0.4562 0.5641 0.5661 1.6057 1.6100 4.6421 4.6437 8.5806 8.5833 12.3695 12.3744 13.4241 13.4288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2292 0.0087 ( 3465 PWs) bands (ev): -47.8763 -47.8763 -22.7229 -22.7228 -19.9218 -19.9178 -19.7500 -19.7478 -19.7354 -19.7297 -18.0302 -18.0298 -7.8000 -7.8000 -5.1415 -5.1373 -4.4903 -4.4883 -4.1993 -4.1929 -0.3190 -0.3174 0.3478 0.3520 1.5999 1.6076 4.8804 4.8813 8.2981 8.3013 12.1531 12.1592 12.8343 12.8362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2292 0.1872 ( 3465 PWs) bands (ev): -47.8764 -47.8764 -22.7194 -22.7192 -19.9195 -19.9133 -19.7465 -19.7418 -19.7317 -19.7304 -18.0624 -18.0624 -7.7962 -7.7961 -5.1862 -5.1823 -4.4504 -4.4504 -4.1435 -4.1378 -0.2098 -0.2098 0.2185 0.2232 1.6767 1.6863 5.0396 5.0396 8.4328 8.4360 11.4442 11.4467 12.3338 12.3364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2292 0.3656 ( 3455 PWs) bands (ev): -47.8762 -47.8762 -22.7031 -22.7029 -19.9266 -19.9166 -19.7553 -19.7491 -19.7354 -19.7314 -18.0679 -18.0673 -7.8485 -7.8482 -5.0935 -5.0903 -4.5567 -4.5552 -4.1778 -4.1729 -0.2654 -0.2606 0.3163 0.3237 1.7962 1.8059 5.0526 5.0531 8.9613 8.9643 11.0177 11.0193 11.9670 11.9702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2292-0.8836 ( 3460 PWs) bands (ev): -47.8758 -47.8758 -22.6843 -22.6841 -19.9358 -19.9280 -19.7686 -19.7633 -19.7392 -19.7338 -18.0482 -18.0476 -7.9126 -7.9123 -4.9669 -4.9651 -4.7181 -4.7144 -4.2552 -4.2512 -0.4152 -0.4110 0.5529 0.5599 1.8642 1.8722 4.9104 4.9113 9.7772 9.7794 10.9641 10.9659 11.8185 11.8215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2292-0.7051 ( 3462 PWs) bands (ev): -47.8755 -47.8755 -22.6778 -22.6776 -19.9349 -19.9312 -19.7684 -19.7661 -19.7399 -19.7348 -18.0342 -18.0340 -7.9395 -7.9391 -5.0138 -5.0113 -4.7379 -4.7362 -4.2958 -4.2918 -0.5252 -0.5225 0.7472 0.7516 1.8352 1.8394 4.6733 4.6747 10.4598 10.4615 11.1597 11.1625 11.7929 11.7947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2292-0.5266 ( 3467 PWs) bands (ev): -47.8754 -47.8754 -22.6865 -22.6862 -19.9293 -19.9239 -19.7591 -19.7580 -19.7379 -19.7328 -18.0288 -18.0287 -7.9242 -7.9239 -5.0661 -5.0615 -4.7340 -4.7335 -4.2921 -4.2862 -0.5610 -0.5591 0.8023 0.8044 1.7588 1.7592 4.4825 4.4843 10.0312 10.0319 11.6340 11.6354 12.1228 12.1257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2292-0.3482 ( 3461 PWs) bands (ev): -47.8756 -47.8756 -22.7015 -22.7013 -19.9261 -19.9211 -19.7548 -19.7542 -19.7364 -19.7311 -18.0161 -18.0160 -7.8885 -7.8885 -4.9862 -4.9799 -4.7785 -4.7782 -4.2856 -4.2778 -0.5410 -0.5396 0.7321 0.7337 1.6739 1.6748 4.4683 4.4702 9.2168 9.2184 12.0614 12.0639 12.8220 12.8253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1030-0.0474 ( 3464 PWs) bands (ev): -47.8764 -47.8764 -22.7300 -22.7299 -19.9232 -19.9207 -19.7534 -19.7517 -19.7335 -19.7294 -18.0042 -18.0039 -7.8397 -7.8396 -5.0245 -5.0203 -4.5042 -4.4970 -4.2857 -4.2762 -0.3315 -0.3314 0.4899 0.4929 1.4978 1.5035 4.7973 4.7984 8.0345 8.0370 12.4755 12.4818 13.3458 13.3495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1030 0.1310 ( 3466 PWs) bands (ev): -47.8765 -47.8765 -22.7290 -22.7288 -19.9192 -19.9168 -19.7475 -19.7458 -19.7310 -19.7307 -18.0333 -18.0329 -7.7982 -7.7981 -5.1597 -5.1553 -4.4090 -4.4089 -4.2020 -4.1961 -0.2498 -0.2497 0.3043 0.3085 1.5580 1.5664 4.9460 4.9461 8.0977 8.1007 12.1595 12.1660 12.7238 12.7244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1030 0.3095 ( 3467 PWs) bands (ev): -47.8763 -47.8763 -22.7136 -22.7134 -19.9229 -19.9159 -19.7491 -19.7466 -19.7368 -19.7308 -18.0542 -18.0538 -7.7899 -7.7898 -5.1709 -5.1671 -4.5156 -4.5152 -4.1520 -4.1464 -0.3025 -0.2986 0.2628 0.2690 1.7043 1.7134 4.9698 4.9704 8.6064 8.6098 11.7449 11.7482 12.2698 12.2721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1030 0.4879 ( 3464 PWs) bands (ev): -47.8758 -47.8758 -22.6907 -22.6905 -19.9337 -19.9255 -19.7652 -19.7607 -19.7395 -19.7339 -18.0449 -18.0443 -7.8239 -7.8237 -5.0829 -5.0804 -4.6832 -4.6804 -4.1977 -4.1933 -0.4720 -0.4676 0.4025 0.4093 1.8400 1.8479 4.8821 4.8826 9.4252 9.4282 11.5575 11.5597 11.9756 11.9790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1030-0.7613 ( 3463 PWs) bands (ev): -47.8755 -47.8755 -22.6770 -22.6768 -19.9383 -19.9351 -19.7731 -19.7708 -19.7401 -19.7359 -18.0279 -18.0276 -7.8613 -7.8611 -5.0572 -5.0563 -4.7579 -4.7552 -4.2559 -4.2524 -0.6025 -0.5995 0.5834 0.5882 1.8726 1.8774 4.7091 4.7101 10.2662 10.2675 11.4579 11.4619 11.8606 11.8626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1030-0.5828 ( 3452 PWs) bands (ev): -47.8754 -47.8754 -22.6826 -22.6824 -19.9335 -19.9288 -19.7660 -19.7641 -19.7385 -19.7351 -18.0228 -18.0227 -7.8771 -7.8769 -5.0884 -5.0846 -4.7487 -4.7482 -4.2706 -4.2656 -0.6167 -0.6150 0.6937 0.6959 1.8000 1.8008 4.5325 4.5341 10.1223 10.1238 11.7959 11.7977 12.0153 12.0161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1030-0.4043 ( 3462 PWs) bands (ev): -47.8756 -47.8756 -22.7008 -22.7006 -19.9268 -19.9216 -19.7554 -19.7549 -19.7371 -19.7317 -18.0156 -18.0156 -7.8791 -7.8790 -4.9998 -4.9937 -4.7739 -4.7735 -4.2787 -4.2710 -0.5477 -0.5463 0.7105 0.7121 1.6765 1.6778 4.4734 4.4753 9.2321 9.2338 12.1344 12.1371 12.7935 12.7969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1030-0.2259 ( 3469 PWs) bands (ev): -47.8760 -47.8760 -22.7191 -22.7190 -19.9249 -19.9211 -19.7545 -19.7528 -19.7356 -19.7303 -18.0008 -18.0007 -7.8708 -7.8707 -4.8666 -4.8629 -4.7682 -4.7616 -4.2978 -4.2878 -0.4468 -0.4459 0.6492 0.6505 1.5534 1.5551 4.5891 4.5909 8.4491 8.4513 12.3549 12.3566 13.7468 13.7487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0463 0.1497 ( 3456 PWs) bands (ev): -47.8764 -47.8764 -22.7223 -22.7222 -19.9168 -19.9165 -19.7472 -19.7468 -19.7270 -19.7268 -18.0532 -18.0528 -7.8489 -7.8488 -5.1460 -5.1434 -4.4496 -4.4495 -4.1818 -4.1783 -0.2115 -0.2115 0.3589 0.3608 1.6693 1.6737 5.0361 5.0361 8.4241 8.4267 10.7536 10.7541 12.9857 12.9873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0463 0.3282 ( 3450 PWs) bands (ev): -47.8762 -47.8762 -22.7119 -22.7118 -19.9204 -19.9153 -19.7499 -19.7465 -19.7318 -19.7264 -18.0638 -18.0633 -7.8237 -7.8236 -5.1676 -5.1655 -4.5331 -4.5311 -4.1520 -4.1491 -0.2715 -0.2686 0.3169 0.3208 1.7632 1.7681 5.0182 5.0199 8.9565 8.9592 10.4126 10.4135 12.9540 12.9560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0463 0.5066 ( 3470 PWs) bands (ev): -47.8759 -47.8759 -22.6947 -22.6946 -19.9309 -19.9237 -19.7652 -19.7589 -19.7338 -19.7293 -18.0453 -18.0445 -7.8456 -7.8454 -5.0993 -5.0966 -4.6772 -4.6728 -4.2066 -4.2046 -0.4277 -0.4243 0.4455 0.4498 1.8443 1.8487 4.8766 4.8794 9.7587 9.7611 10.4472 10.4486 12.7335 12.7362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0463 0.6851 ( 3465 PWs) bands (ev): -47.8755 -47.8755 -22.6842 -22.6841 -19.9350 -19.9297 -19.7720 -19.7651 -19.7336 -19.7308 -18.0278 -18.0271 -7.8828 -7.8825 -5.0654 -5.0623 -4.7596 -4.7550 -4.2657 -4.2634 -0.5584 -0.5562 0.6324 0.6354 1.8643 1.8671 4.6879 4.6910 10.4566 10.4581 10.6987 10.7003 12.3016 12.3040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0463-0.5641 ( 3466 PWs) bands (ev): -47.8754 -47.8754 -22.6877 -22.6876 -19.9294 -19.9252 -19.7646 -19.7596 -19.7319 -19.7295 -18.0263 -18.0258 -7.9113 -7.9111 -5.0717 -5.0688 -4.7588 -4.7554 -4.2909 -4.2873 -0.5907 -0.5896 0.7655 0.7669 1.8276 1.8282 4.5529 4.5551 10.2314 10.2329 10.9743 10.9764 12.4905 12.4935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0463-0.3856 ( 3473 PWs) bands (ev): -47.8756 -47.8756 -22.6996 -22.6995 -19.9244 -19.9218 -19.7569 -19.7557 -19.7304 -19.7276 -18.0226 -18.0225 -7.9320 -7.9320 -4.9812 -4.9771 -4.7619 -4.7607 -4.3151 -4.3102 -0.5322 -0.5317 0.8020 0.8027 1.7547 1.7555 4.5512 4.5524 9.3871 9.3888 11.3955 11.3973 12.9109 12.9136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0463-0.2072 ( 3462 PWs) bands (ev): -47.8759 -47.8759 -22.7118 -22.7118 -19.9249 -19.9226 -19.7581 -19.7563 -19.7300 -19.7272 -18.0142 -18.0140 -7.9357 -7.9356 -4.8723 -4.8683 -4.7376 -4.7349 -4.3222 -4.3158 -0.4163 -0.4161 0.7261 0.7265 1.6723 1.6737 4.6992 4.7005 8.6791 8.6812 11.5982 11.5999 13.3824 13.3864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0463-0.0287 ( 3457 PWs) bands (ev): -47.8763 -47.8763 -22.7208 -22.7208 -19.9234 -19.9206 -19.7559 -19.7534 -19.7290 -19.7262 -18.0248 -18.0243 -7.9030 -7.9028 -5.0145 -5.0115 -4.5249 -4.5228 -4.2726 -4.2676 -0.2846 -0.2840 0.5437 0.5450 1.6312 1.6342 4.9074 4.9086 8.3229 8.3252 11.3257 11.3275 13.0110 13.0162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1725 0.2720 ( 3449 PWs) bands (ev): -47.8762 -47.8762 -22.7129 -22.7129 -19.9218 -19.9175 -19.7537 -19.7502 -19.7288 -19.7252 -18.0531 -18.0525 -7.8791 -7.8789 -5.0986 -5.0967 -4.5401 -4.5383 -4.1972 -4.1952 -0.2603 -0.2585 0.4381 0.4397 1.7452 1.7459 5.0040 5.0056 8.8395 8.8415 10.4173 10.4183 13.0158 13.0201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1725 0.4505 ( 3465 PWs) bands (ev): -47.8759 -47.8759 -22.6987 -22.6987 -19.9290 -19.9221 -19.7641 -19.7567 -19.7322 -19.7274 -18.0435 -18.0426 -7.8198 -7.8196 -5.1501 -5.1473 -4.6568 -4.6524 -4.1930 -4.1913 -0.4265 -0.4235 0.4073 0.4097 1.8306 1.8318 4.8587 4.8619 9.6351 9.6373 10.5168 10.5187 13.0667 13.0691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1725 0.6289 ( 3460 PWs) bands (ev): -47.8755 -47.8755 -22.6856 -22.6856 -19.9379 -19.9303 -19.7765 -19.7666 -19.7323 -19.7294 -18.0226 -18.0217 -7.8167 -7.8164 -5.1592 -5.1559 -4.7211 -4.7162 -4.2480 -4.2461 -0.5754 -0.5730 0.4938 0.4956 1.8791 1.8802 4.6962 4.7002 10.3435 10.3458 10.9617 10.9643 12.3111 12.3119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1725 0.8074 ( 3458 PWs) bands (ev): -47.8754 -47.8754 -22.6844 -22.6843 -19.9357 -19.9293 -19.7741 -19.7652 -19.7313 -19.7293 -18.0194 -18.0187 -7.8567 -7.8565 -5.1276 -5.1245 -4.7562 -4.7514 -4.2733 -4.2702 -0.6184 -0.6169 0.6299 0.6310 1.8722 1.8728 4.6014 4.6050 10.6104 10.6118 10.8561 10.8596 12.3979 12.4022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1725-0.4418 ( 3467 PWs) bands (ev): -47.8755 -47.8755 -22.6940 -22.6940 -19.9279 -19.9241 -19.7636 -19.7585 -19.7297 -19.7278 -18.0259 -18.0255 -7.9228 -7.9226 -5.0138 -5.0101 -4.7691 -4.7643 -4.2932 -4.2900 -0.5369 -0.5361 0.7521 0.7529 1.8135 1.8142 4.6228 4.6250 9.7088 9.7105 11.1234 11.1253 12.8447 12.8488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1725-0.2633 ( 3467 PWs) bands (ev): -47.8759 -47.8759 -22.7056 -22.7056 -19.9258 -19.9249 -19.7603 -19.7594 -19.7279 -19.7272 -18.0214 -18.0213 -7.9900 -7.9897 -4.8168 -4.8125 -4.7552 -4.7523 -4.3508 -4.3469 -0.3857 -0.3853 0.8127 0.8130 1.7247 1.7257 4.7595 4.7602 8.8714 8.8731 11.2184 11.2189 12.8274 12.8300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1725-0.0849 ( 3458 PWs) bands (ev): -47.8762 -47.8762 -22.7143 -22.7143 -19.9282 -19.9263 -19.7625 -19.7609 -19.7268 -19.7260 -18.0184 -18.0182 -8.0128 -8.0127 -4.8239 -4.8222 -4.5847 -4.5810 -4.3718 -4.3670 -0.2432 -0.2427 0.7546 0.7552 1.6580 1.6587 4.9430 4.9437 8.3583 8.3597 11.0892 11.0898 12.4810 12.4841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1725 0.0936 ( 3448 PWs) bands (ev): -47.8764 -47.8764 -22.7180 -22.7180 -19.9252 -19.9212 -19.7584 -19.7550 -19.7262 -19.7250 -18.0356 -18.0351 -7.9650 -7.9649 -4.9742 -4.9722 -4.4667 -4.4666 -4.2989 -4.2967 -0.1843 -0.1843 0.5873 0.5880 1.6694 1.6694 5.0468 5.0468 8.3468 8.3482 10.6833 10.6834 12.6499 12.6547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2987 0.3943 ( 3460 PWs) bands (ev): -47.8758 -47.8758 -22.6964 -22.6963 -19.9300 -19.9236 -19.7649 -19.7587 -19.7317 -19.7280 -18.0420 -18.0412 -7.8840 -7.8838 -5.0529 -5.0498 -4.6914 -4.6868 -4.2285 -4.2270 -0.4088 -0.4062 0.5297 0.5328 1.8295 1.8323 4.8621 4.8650 9.6495 9.6511 10.4554 10.4570 12.8462 12.8510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2987 0.5728 ( 3468 PWs) bands (ev): -47.8755 -47.8755 -22.6848 -22.6848 -19.9388 -19.9311 -19.7773 -19.7675 -19.7329 -19.7298 -18.0222 -18.0212 -7.8069 -7.8067 -5.1695 -5.1664 -4.7156 -4.7108 -4.2456 -4.2439 -0.5818 -0.5792 0.4730 0.4750 1.8822 1.8836 4.7006 4.7046 10.3597 10.3623 10.9975 10.9999 12.2586 12.2594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2987 0.7513 ( 3465 PWs) bands (ev): -47.8754 -47.8754 -22.6805 -22.6805 -19.9416 -19.9341 -19.7810 -19.7706 -19.7326 -19.7305 -18.0137 -18.0128 -7.8058 -7.8056 -5.1887 -5.1858 -4.7204 -4.7162 -4.2707 -4.2686 -0.6409 -0.6387 0.5128 0.5138 1.8949 1.8951 4.6280 4.6321 10.7292 10.7323 11.2393 11.2420 11.8897 11.8909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2987 0.9297 ( 3465 PWs) bands (ev): -47.8755 -47.8755 -22.6869 -22.6868 -19.9341 -19.9283 -19.7717 -19.7638 -19.7319 -19.7294 -18.0263 -18.0256 -7.8766 -7.8763 -5.0773 -5.0739 -4.7582 -4.7531 -4.2637 -4.2613 -0.5559 -0.5540 0.6244 0.6266 1.8606 1.8624 4.6794 4.6828 10.2369 10.2385 10.8549 10.8572 12.4444 12.4468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2987-0.3195 ( 3461 PWs) bands (ev): -47.8758 -47.8758 -22.6967 -22.6966 -19.9295 -19.9257 -19.7644 -19.7609 -19.7302 -19.7281 -18.0340 -18.0335 -7.9870 -7.9867 -4.8864 -4.8820 -4.7362 -4.7309 -4.3094 -4.3077 -0.3705 -0.3690 0.7624 0.7650 1.7890 1.7916 4.8348 4.8366 9.3203 9.3216 10.7716 10.7728 12.5102 12.5161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2987-0.1410 ( 3452 PWs) bands (ev): -47.8761 -47.8761 -22.7033 -22.7032 -19.9322 -19.9307 -19.7669 -19.7656 -19.7282 -19.7272 -18.0269 -18.0268 -8.0758 -8.0756 -4.7445 -4.7438 -4.6173 -4.6153 -4.4027 -4.4004 -0.1958 -0.1950 0.8599 0.8610 1.7112 1.7124 5.0173 5.0176 8.6439 8.6448 10.7798 10.7803 11.8588 11.8604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2987 0.0374 ( 3439 PWs) bands (ev): -47.8763 -47.8763 -22.7063 -22.7063 -19.9336 -19.9305 -19.7680 -19.7652 -19.7271 -19.7266 -18.0284 -18.0281 -8.0829 -8.0828 -4.7758 -4.7751 -4.5074 -4.5074 -4.4199 -4.4192 -0.1301 -0.1301 0.8205 0.8224 1.6950 1.6970 5.1054 5.1054 8.4641 8.4645 10.6135 10.6137 11.8089 11.8109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2987 0.2159 ( 3447 PWs) bands (ev): -47.8761 -47.8761 -22.7049 -22.7048 -19.9294 -19.9237 -19.7631 -19.7587 -19.7285 -19.7267 -18.0425 -18.0420 -8.0004 -8.0002 -4.9099 -4.9083 -4.5844 -4.5825 -4.2987 -4.2977 -0.2165 -0.2151 0.6673 0.6704 1.7546 1.7580 5.0320 5.0332 8.8646 8.8658 10.3762 10.3772 12.4078 12.4127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4249 0.5166 ( 3460 PWs) bands (ev): -47.8755 -47.8755 -22.6824 -22.6823 -19.9368 -19.9313 -19.7739 -19.7669 -19.7349 -19.7318 -18.0267 -18.0260 -7.8603 -7.8601 -5.0860 -5.0832 -4.7525 -4.7482 -4.2571 -4.2548 -0.5758 -0.5733 0.5827 0.5860 1.8734 1.8766 4.6990 4.7020 10.4701 10.4725 10.7988 10.7998 12.2228 12.2250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4249 0.6951 ( 3459 PWs) bands (ev): -47.8754 -47.8754 -22.6783 -22.6783 -19.9428 -19.9365 -19.7814 -19.7727 -19.7347 -19.7330 -18.0123 -18.0115 -7.7914 -7.7912 -5.1866 -5.1841 -4.7249 -4.7214 -4.2598 -4.2583 -0.6695 -0.6676 0.4909 0.4917 1.8938 1.8940 4.6347 4.6382 10.5607 10.5637 11.5587 11.5604 11.8082 11.8123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4249 0.8736 ( 3467 PWs) bands (ev): -47.8755 -47.8755 -22.6823 -22.6822 -19.9389 -19.9325 -19.7764 -19.7686 -19.7351 -19.7320 -18.0235 -18.0228 -7.8189 -7.8187 -5.1349 -5.1321 -4.7341 -4.7297 -4.2434 -4.2413 -0.5978 -0.5952 0.4993 0.5024 1.8816 1.8846 4.7071 4.7103 10.3234 10.3261 11.0660 11.0674 12.2051 12.2068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4249 1.0520 ( 3457 PWs) bands (ev): -47.8758 -47.8758 -22.6902 -22.6901 -19.9326 -19.9261 -19.7667 -19.7617 -19.7342 -19.7303 -18.0444 -18.0437 -7.9307 -7.9304 -4.9715 -4.9683 -4.7189 -4.7141 -4.2589 -4.2570 -0.3925 -0.3895 0.6077 0.6126 1.8434 1.8488 4.8855 4.8878 9.9224 9.9237 10.2809 10.2822 12.4609 12.4656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4249-0.1972 ( 3454 PWs) bands (ev): -47.8761 -47.8761 -22.6942 -22.6941 -19.9351 -19.9286 -19.7693 -19.7638 -19.7315 -19.7293 -18.0455 -18.0449 -8.0642 -8.0639 -4.8060 -4.8043 -4.6199 -4.6174 -4.3475 -4.3466 -0.1734 -0.1717 0.7816 0.7863 1.7840 1.7897 5.0861 5.0870 9.1929 9.1936 10.1718 10.1732 11.9314 11.9349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4249-0.0187 ( 3427 PWs) bands (ev): -47.8762 -47.8762 -22.6938 -22.6938 -19.9385 -19.9365 -19.7729 -19.7709 -19.7298 -19.7295 -18.0359 -18.0357 -8.1377 -8.1376 -4.7013 -4.7012 -4.5470 -4.5470 -4.4428 -4.4427 -0.0819 -0.0819 0.9306 0.9323 1.7324 1.7344 5.1801 5.1801 8.8289 8.8290 10.4165 10.4169 11.2372 11.2377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4249 0.1597 ( 3440 PWs) bands (ev): -47.8761 -47.8761 -22.6924 -22.6923 -19.9365 -19.9329 -19.7711 -19.7679 -19.7315 -19.7294 -18.0384 -18.0381 -8.1055 -8.1052 -4.7280 -4.7263 -4.6341 -4.6320 -4.3972 -4.3968 -0.1570 -0.1558 0.8974 0.9005 1.7570 1.7606 5.0854 5.0859 9.0775 9.0780 10.4211 10.4219 11.5470 11.5488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4249 0.3382 ( 3458 PWs) bands (ev): -47.8758 -47.8758 -22.6890 -22.6888 -19.9328 -19.9276 -19.7671 -19.7630 -19.7339 -19.7303 -18.0417 -18.0411 -7.9892 -7.9888 -4.8900 -4.8861 -4.7378 -4.7326 -4.3015 -4.2997 -0.3605 -0.3581 0.7378 0.7423 1.8242 1.8291 4.8785 4.8804 9.8037 9.8045 10.4058 10.4070 12.3143 12.3205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4585-0.3395 ( 3460 PWs) bands (ev): -47.8754 -47.8754 -22.6792 -22.6791 -19.9388 -19.9345 -19.7753 -19.7703 -19.7370 -19.7352 -18.0160 -18.0156 -7.8221 -7.8219 -5.1338 -5.1314 -4.7514 -4.7493 -4.2539 -4.2509 -0.6693 -0.6679 0.5684 0.5699 1.8597 1.8602 4.6022 4.6043 10.3023 10.3043 11.5998 11.6024 12.0684 12.0711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4585-0.1610 ( 3458 PWs) bands (ev): -47.8755 -47.8755 -22.6831 -22.6830 -19.9393 -19.9334 -19.7752 -19.7697 -19.7377 -19.7343 -18.0193 -18.0187 -7.7833 -7.7831 -5.1531 -5.1507 -4.7318 -4.7286 -4.2224 -4.2196 -0.6385 -0.6365 0.4486 0.4513 1.8598 1.8634 4.6924 4.6944 9.9175 9.9203 11.8048 11.8069 12.1741 12.1761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4585 0.0174 ( 3469 PWs) bands (ev): -47.8758 -47.8758 -22.6901 -22.6899 -19.9335 -19.9256 -19.7660 -19.7610 -19.7377 -19.7326 -18.0465 -18.0458 -7.8498 -7.8495 -5.0623 -5.0597 -4.6904 -4.6868 -4.2121 -4.2085 -0.4473 -0.4431 0.4446 0.4509 1.8518 1.8589 4.8909 4.8926 9.6046 9.6074 10.9543 10.9558 12.2642 12.2672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4585 0.1959 ( 3450 PWs) bands (ev): -47.8761 -47.8761 -22.6925 -22.6923 -19.9336 -19.9231 -19.7665 -19.7578 -19.7343 -19.7312 -18.0629 -18.0622 -7.9870 -7.9866 -4.9097 -4.9074 -4.6064 -4.6040 -4.2790 -4.2756 -0.1952 -0.1919 0.5692 0.5762 1.8381 1.8471 5.1104 5.1113 9.4966 9.4980 10.0544 10.0559 11.9033 11.9059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4585-1.0533 ( 3427 PWs) bands (ev): -47.8762 -47.8762 -22.6880 -22.6878 -19.9402 -19.9313 -19.7748 -19.7662 -19.7324 -19.7318 -18.0537 -18.0530 -8.1091 -8.1089 -4.7595 -4.7578 -4.5632 -4.5631 -4.3812 -4.3790 -0.0667 -0.0667 0.8054 0.8115 1.8026 1.8107 5.2257 5.2257 9.4129 9.4140 9.8302 9.8330 11.5459 11.5471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4585-0.8748 ( 3436 PWs) bands (ev): -47.8760 -47.8760 -22.6827 -22.6826 -19.9403 -19.9377 -19.7749 -19.7725 -19.7350 -19.7321 -18.0431 -18.0430 -8.1418 -8.1415 -4.6737 -4.6711 -4.6557 -4.6525 -4.4222 -4.4203 -0.1198 -0.1184 0.9825 0.9850 1.7658 1.7684 5.1328 5.1333 9.5052 9.5053 10.3481 10.3492 11.1142 11.1153 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 = 0.3333-0.4585-0.6964 ( 3459 PWs) bands (ev): -47.8757 -47.8757 -22.6808 -22.6805 -19.9356 -19.9318 -19.7697 -19.7669 -19.7378 -19.7327 -18.0428 -18.0425 -8.0694 -8.0689 -4.8369 -4.8348 -4.6905 -4.6892 -4.3692 -4.3663 -0.2972 -0.2950 0.9245 0.9281 1.7938 1.7975 4.8909 4.8920 10.0954 10.0960 10.5238 10.5257 11.7311 11.7350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4585-0.5179 ( 3464 PWs) bands (ev): -47.8755 -47.8755 -22.6797 -22.6795 -19.9341 -19.9303 -19.7684 -19.7651 -19.7381 -19.7336 -18.0336 -18.0332 -7.9384 -7.9380 -5.0144 -5.0119 -4.7448 -4.7427 -4.2940 -4.2905 -0.5255 -0.5230 0.7475 0.7515 1.8382 1.8421 4.6737 4.6755 10.5050 10.5067 10.8863 10.8879 11.9856 11.9882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3323-0.2172 ( 3445 PWs) bands (ev): -47.8755 -47.8755 -22.6887 -22.6886 -19.9357 -19.9299 -19.7689 -19.7661 -19.7388 -19.7350 -18.0161 -18.0157 -7.7923 -7.7922 -5.1297 -5.1264 -4.7363 -4.7352 -4.2234 -4.2191 -0.6324 -0.6318 0.4944 0.4960 1.7967 1.8001 4.6234 4.6246 9.5989 9.6017 12.2283 12.2308 12.3961 12.3971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3323-0.0387 ( 3463 PWs) bands (ev): -47.8759 -47.8759 -22.6964 -22.6962 -19.9317 -19.9240 -19.7621 -19.7589 -19.7395 -19.7335 -18.0392 -18.0386 -7.7886 -7.7885 -5.1331 -5.1300 -4.6603 -4.6583 -4.1793 -4.1746 -0.4875 -0.4837 0.3605 0.3664 1.7984 1.8058 4.8409 4.8415 9.2084 9.2116 11.8951 11.8981 12.2145 12.2169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3323 0.1397 ( 3456 PWs) bands (ev): -47.8762 -47.8762 -22.6992 -22.6989 -19.9289 -19.9179 -19.7588 -19.7508 -19.7356 -19.7320 -18.0692 -18.0685 -7.8806 -7.8803 -5.0453 -5.0422 -4.5718 -4.5702 -4.2015 -4.1967 -0.2488 -0.2440 0.3613 0.3692 1.8186 1.8287 5.0756 5.0759 9.0652 9.0680 10.9624 10.9640 11.7175 11.7206 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 = 0.3333-0.3323 0.3182 ( 3442 PWs) bands (ev): -47.8762 -47.8762 -22.6924 -22.6921 -19.9349 -19.9220 -19.7685 -19.7560 -19.7332 -19.7322 -18.0712 -18.0704 -8.0126 -8.0122 -4.8854 -4.8824 -4.5473 -4.5472 -4.2964 -4.2923 -0.0922 -0.0922 0.5423 0.5493 1.8410 1.8518 5.2128 5.2128 9.2434 9.2449 10.2579 10.2595 11.3579 11.3593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3323-0.9310 ( 3432 PWs) bands (ev): -47.8760 -47.8760 -22.6817 -22.6815 -19.9408 -19.9325 -19.7753 -19.7674 -19.7366 -19.7332 -18.0539 -18.0534 -8.0978 -8.0974 -4.7412 -4.7392 -4.6440 -4.6412 -4.3780 -4.3743 -0.1329 -0.1306 0.8277 0.8344 1.8205 1.8290 5.1480 5.1485 9.8119 9.8125 10.1083 10.1105 11.2413 11.2419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3323-0.7525 ( 3448 PWs) bands (ev): -47.8757 -47.8757 -22.6766 -22.6763 -19.9372 -19.9335 -19.7711 -19.7683 -19.7401 -19.7342 -18.0446 -18.0445 -8.0872 -8.0867 -4.8414 -4.8385 -4.6661 -4.6654 -4.3822 -4.3785 -0.2747 -0.2724 0.9685 0.9714 1.7832 1.7855 4.8991 4.9003 10.4823 10.4832 10.5538 10.5555 11.3671 11.3675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3323-0.5741 ( 3446 PWs) bands (ev): -47.8754 -47.8754 -22.6783 -22.6780 -19.9327 -19.9279 -19.7643 -19.7624 -19.7406 -19.7341 -18.0388 -18.0387 -7.9951 -7.9946 -5.0047 -5.0011 -4.6980 -4.6973 -4.3262 -4.3215 -0.4615 -0.4591 0.8800 0.8831 1.7899 1.7922 4.6387 4.6403 10.5457 10.5479 11.1659 11.1679 11.6286 11.6297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3323-0.3956 ( 3452 PWs) bands (ev): -47.8754 -47.8754 -22.6826 -22.6824 -19.9335 -19.9288 -19.7660 -19.7641 -19.7385 -19.7351 -18.0228 -18.0227 -7.8771 -7.8769 -5.0884 -5.0846 -4.7487 -4.7482 -4.2706 -4.2656 -0.6167 -0.6150 0.6937 0.6959 1.8000 1.8008 4.5325 4.5341 10.1223 10.1238 11.7959 11.7977 12.0153 12.0161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2061-0.0949 ( 3452 PWs) bands (ev): -47.8759 -47.8759 -22.7053 -22.7052 -19.9286 -19.9223 -19.7582 -19.7561 -19.7386 -19.7321 -18.0268 -18.0263 -7.7880 -7.7879 -5.1328 -5.1290 -4.6423 -4.6415 -4.1943 -4.1889 -0.4802 -0.4782 0.4000 0.4037 1.7166 1.7229 4.7575 4.7587 8.9106 8.9139 12.2277 12.2342 12.6984 12.7010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2061 0.0836 ( 3460 PWs) bands (ev): -47.8762 -47.8762 -22.7102 -22.7100 -19.9237 -19.9157 -19.7504 -19.7470 -19.7361 -19.7308 -18.0605 -18.0601 -7.8033 -7.8032 -5.1563 -5.1528 -4.5289 -4.5280 -4.1528 -4.1476 -0.2914 -0.2871 0.2677 0.2743 1.7396 1.7488 5.0007 5.0013 8.7302 8.7335 11.4069 11.4092 12.2335 12.2364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2061 0.2620 ( 3454 PWs) bands (ev): -47.8763 -47.8763 -22.7043 -22.7040 -19.9262 -19.9146 -19.7563 -19.7462 -19.7323 -19.7305 -18.0783 -18.0778 -7.8920 -7.8917 -5.0559 -5.0527 -4.5077 -4.5077 -4.1961 -4.1913 -0.1445 -0.1445 0.3153 0.3213 1.8007 1.8113 5.1505 5.1506 8.8979 8.9005 10.6491 10.6505 11.7826 11.7853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2061 0.4405 ( 3442 PWs) bands (ev): -47.8761 -47.8761 -22.6899 -22.6896 -19.9350 -19.9238 -19.7681 -19.7583 -19.7356 -19.7323 -18.0643 -18.0636 -7.9930 -7.9926 -4.8908 -4.8882 -4.6117 -4.6093 -4.2885 -4.2844 -0.1895 -0.1859 0.5716 0.5791 1.8468 1.8567 5.1216 5.1221 9.4428 9.4445 10.3468 10.3483 11.5585 11.5606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2061-0.8087 ( 3448 PWs) bands (ev): -47.8757 -47.8757 -22.6790 -22.6787 -19.9370 -19.9315 -19.7707 -19.7665 -19.7395 -19.7338 -18.0461 -18.0457 -8.0366 -8.0362 -4.8475 -4.8458 -4.7133 -4.7107 -4.3437 -4.3399 -0.3199 -0.3170 0.8264 0.8322 1.8252 1.8317 4.9063 4.9074 10.2482 10.2495 10.5279 10.5293 11.5702 11.5718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2061-0.6302 ( 3451 PWs) bands (ev): -47.8754 -47.8754 -22.6790 -22.6788 -19.9321 -19.9272 -19.7635 -19.7616 -19.7400 -19.7336 -18.0393 -18.0392 -8.0035 -8.0030 -5.0040 -5.0004 -4.6920 -4.6915 -4.3314 -4.3267 -0.4529 -0.4507 0.9027 0.9052 1.7838 1.7851 4.6340 4.6356 10.5577 10.5596 11.0335 11.0342 11.7303 11.7320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2061-0.4518 ( 3467 PWs) bands (ev): -47.8754 -47.8754 -22.6865 -22.6862 -19.9293 -19.9239 -19.7591 -19.7580 -19.7379 -19.7328 -18.0288 -18.0287 -7.9242 -7.9239 -5.0661 -5.0615 -4.7340 -4.7335 -4.2921 -4.2862 -0.5610 -0.5591 0.8023 0.8044 1.7588 1.7592 4.4825 4.4843 10.0312 10.0319 11.6340 11.6354 12.1228 12.1257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2061-0.2733 ( 3457 PWs) bands (ev): -47.8756 -47.8756 -22.6959 -22.6957 -19.9304 -19.9249 -19.7615 -19.7595 -19.7376 -19.7331 -18.0157 -18.0155 -7.8409 -7.8407 -5.0666 -5.0620 -4.7512 -4.7503 -4.2525 -4.2464 -0.5845 -0.5838 0.6129 0.6139 1.7314 1.7338 4.5410 4.5427 9.3842 9.3866 12.1793 12.1828 12.6645 12.6671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0799 0.0274 ( 3458 PWs) bands (ev): -47.8763 -47.8763 -22.7191 -22.7190 -19.9210 -19.9170 -19.7499 -19.7474 -19.7338 -19.7283 -18.0422 -18.0417 -7.8114 -7.8113 -5.1535 -5.1500 -4.5044 -4.5035 -4.1802 -4.1751 -0.3013 -0.2993 0.3412 0.3450 1.6601 1.6668 4.9310 4.9321 8.4714 8.4746 11.4604 11.4630 12.8878 12.8891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0799 0.2059 ( 3456 PWs) bands (ev): -47.8764 -47.8764 -22.7166 -22.7164 -19.9188 -19.9127 -19.7464 -19.7422 -19.7303 -19.7284 -18.0707 -18.0707 -7.8175 -7.8174 -5.1760 -5.1730 -4.4669 -4.4668 -4.1413 -4.1368 -0.1945 -0.1944 0.2449 0.2491 1.7228 1.7311 5.0780 5.0780 8.6259 8.6289 10.7290 10.7299 12.5897 12.5923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0799 0.3843 ( 3460 PWs) bands (ev): -47.8762 -47.8762 -22.7024 -22.7022 -19.9265 -19.9171 -19.7564 -19.7505 -19.7335 -19.7296 -18.0685 -18.0678 -7.8770 -7.8767 -5.0717 -5.0693 -4.5656 -4.5635 -4.1913 -4.1876 -0.2479 -0.2439 0.3706 0.3771 1.8124 1.8207 5.0672 5.0684 9.1683 9.1709 10.3554 10.3565 12.3386 12.3419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0799 0.5628 ( 3457 PWs) bands (ev): -47.8758 -47.8758 -22.6865 -22.6863 -19.9344 -19.9275 -19.7680 -19.7630 -19.7365 -19.7320 -18.0464 -18.0457 -7.9394 -7.9390 -4.9483 -4.9454 -4.7242 -4.7198 -4.2681 -4.2653 -0.3910 -0.3875 0.6149 0.6208 1.8531 1.8598 4.8997 4.9015 9.9848 9.9867 10.3854 10.3865 12.1990 12.2028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0799-0.6864 ( 3463 PWs) bands (ev): -47.8755 -47.8755 -22.6815 -22.6813 -19.9324 -19.9285 -19.7665 -19.7632 -19.7369 -19.7325 -18.0347 -18.0344 -7.9593 -7.9589 -5.0059 -5.0034 -4.7377 -4.7357 -4.3055 -4.3021 -0.5060 -0.5038 0.7988 0.8023 1.8263 1.8296 4.6622 4.6641 10.5432 10.5444 10.7069 10.7085 12.0764 12.0792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0799-0.5079 ( 3468 PWs) bands (ev): -47.8754 -47.8754 -22.6886 -22.6884 -19.9273 -19.9227 -19.7580 -19.7570 -19.7348 -19.7304 -18.0302 -18.0301 -7.9382 -7.9380 -5.0601 -5.0561 -4.7319 -4.7313 -4.3043 -4.2993 -0.5578 -0.5562 0.8350 0.8367 1.7752 1.7754 4.4968 4.4983 10.0486 10.0492 11.2460 11.2477 12.3605 12.3628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0799-0.3295 ( 3471 PWs) bands (ev): -47.8756 -47.8756 -22.7004 -22.7002 -19.9260 -19.9217 -19.7568 -19.7551 -19.7340 -19.7297 -18.0185 -18.0183 -7.8988 -7.8987 -4.9951 -4.9897 -4.7706 -4.7693 -4.2921 -4.2856 -0.5439 -0.5429 0.7420 0.7432 1.7148 1.7159 4.5107 4.5123 9.2938 9.2955 11.7805 11.7829 12.8774 12.8804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0799-0.1510 ( 3456 PWs) bands (ev): -47.8759 -47.8759 -22.7117 -22.7116 -19.9260 -19.9215 -19.7574 -19.7544 -19.7345 -19.7293 -18.0165 -18.0161 -7.8513 -7.8512 -5.0311 -5.0271 -4.6688 -4.6669 -4.2527 -4.2464 -0.4489 -0.4484 0.5524 0.5541 1.6634 1.6673 4.6968 4.6985 8.7153 8.7180 12.0184 12.0229 13.1770 13.1818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0695-0.2246 ( 3446 PWs) bands (ev): -47.8763 -47.8763 -22.7166 -22.7166 -19.9142 -19.9142 -19.7440 -19.7440 -19.7255 -19.7255 -18.0764 -18.0764 -7.8418 -7.8418 -5.1783 -5.1783 -4.4778 -4.4778 -4.1367 -4.1367 -0.1872 -0.1872 0.3061 0.3061 1.7628 1.7628 5.1092 5.1092 9.0468 9.0468 9.7488 9.7488 13.0927 13.0927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0695-0.0462 ( 3456 PWs) bands (ev): -47.8762 -47.8762 -22.7112 -22.7112 -19.9214 -19.9166 -19.7528 -19.7492 -19.7292 -19.7252 -18.0600 -18.0594 -7.8679 -7.8677 -5.1189 -5.1175 -4.5439 -4.5417 -4.1802 -4.1790 -0.2566 -0.2545 0.4036 0.4057 1.7700 1.7709 5.0245 5.0263 9.0361 9.0379 10.1515 10.1528 13.0522 13.0562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0695 0.1323 ( 3455 PWs) bands (ev): -47.8759 -47.8759 -22.7007 -22.7007 -19.9283 -19.9233 -19.7632 -19.7581 -19.7301 -19.7272 -18.0342 -18.0335 -7.9165 -7.9163 -4.9977 -4.9942 -4.7026 -4.6984 -4.2575 -4.2550 -0.4025 -0.4009 0.6192 0.6210 1.7893 1.7906 4.8225 4.8250 9.2544 9.2563 10.8663 10.8679 12.9026 12.9093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0695 0.3108 ( 3469 PWs) bands (ev): -47.8755 -47.8755 -22.6937 -22.6937 -19.9267 -19.9238 -19.7621 -19.7582 -19.7290 -19.7277 -18.0281 -18.0277 -7.9469 -7.9467 -4.9958 -4.9929 -4.7610 -4.7570 -4.3095 -4.3069 -0.5244 -0.5237 0.8047 0.8057 1.8124 1.8134 4.6237 4.6255 9.7408 9.7422 11.0048 11.0062 12.7860 12.7889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0695-0.9384 ( 3478 PWs) bands (ev): -47.8754 -47.8754 -22.6919 -22.6919 -19.9230 -19.9230 -19.7571 -19.7571 -19.7273 -19.7273 -18.0313 -18.0313 -7.9544 -7.9544 -5.0505 -5.0505 -4.7319 -4.7319 -4.3239 -4.3239 -0.5680 -0.5680 0.8727 0.8727 1.8239 1.8239 4.5436 4.5436 10.2394 10.2394 10.5922 10.5922 12.6268 12.6268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0567-0.1023 ( 3453 PWs) bands (ev): -47.8762 -47.8762 -22.7106 -22.7105 -19.9204 -19.9152 -19.7504 -19.7469 -19.7310 -19.7259 -18.0668 -18.0662 -7.8332 -7.8330 -5.1608 -5.1592 -4.5396 -4.5375 -4.1532 -4.1511 -0.2638 -0.2609 0.3278 0.3313 1.7813 1.7853 5.0335 5.0352 9.1267 9.1290 10.1273 10.1283 13.0054 13.0079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0567 0.0762 ( 3461 PWs) bands (ev): -47.8759 -47.8759 -22.7015 -22.7014 -19.9283 -19.9220 -19.7626 -19.7562 -19.7327 -19.7279 -18.0378 -18.0370 -7.8262 -7.8260 -5.1301 -5.1271 -4.6577 -4.6540 -4.2013 -4.1983 -0.4343 -0.4319 0.4366 0.4387 1.7966 1.7991 4.8279 4.8307 9.2958 9.2985 10.9999 11.0020 12.9998 13.0026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0567 0.2546 ( 3460 PWs) bands (ev): -47.8755 -47.8755 -22.6928 -22.6927 -19.9312 -19.9256 -19.7674 -19.7607 -19.7319 -19.7289 -18.0220 -18.0214 -7.8681 -7.8679 -5.0739 -5.0700 -4.7576 -4.7531 -4.2630 -4.2592 -0.5632 -0.5621 0.6332 0.6336 1.8177 1.8186 4.6288 4.6317 9.7055 9.7078 11.4099 11.4129 12.7746 12.7779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0567 0.4331 ( 3465 PWs) bands (ev): -47.8754 -47.8754 -22.6895 -22.6894 -19.9272 -19.9237 -19.7620 -19.7579 -19.7304 -19.7283 -18.0284 -18.0280 -7.9293 -7.9291 -5.0613 -5.0588 -4.7528 -4.7497 -4.3025 -4.2994 -0.5801 -0.5792 0.8091 0.8103 1.8249 1.8255 4.5477 4.5495 10.2249 10.2262 10.8247 10.8268 12.5672 12.5701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0567-0.8161 ( 3474 PWs) bands (ev): -47.8755 -47.8755 -22.6900 -22.6899 -19.9264 -19.9244 -19.7600 -19.7595 -19.7307 -19.7284 -18.0335 -18.0335 -7.9896 -7.9893 -4.9887 -4.9879 -4.7189 -4.7187 -4.3374 -4.3363 -0.4923 -0.4913 0.8924 0.8934 1.8089 1.8095 4.6342 4.6347 9.9842 9.9850 10.7754 10.7763 12.5526 12.5531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0567-0.6377 ( 3458 PWs) bands (ev): -47.8758 -47.8758 -22.6940 -22.6939 -19.9304 -19.9271 -19.7651 -19.7624 -19.7310 -19.7287 -18.0346 -18.0343 -8.0177 -8.0174 -4.8462 -4.8419 -4.7392 -4.7340 -4.3349 -4.3336 -0.3520 -0.3505 0.8274 0.8300 1.7874 1.7901 4.8437 4.8451 9.3869 9.3880 10.7422 10.7433 12.2918 12.2967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0567-0.4592 ( 3455 PWs) bands (ev): -47.8761 -47.8761 -22.7027 -22.7026 -19.9293 -19.9223 -19.7626 -19.7573 -19.7295 -19.7272 -18.0505 -18.0499 -7.9833 -7.9831 -4.9407 -4.9393 -4.5857 -4.5835 -4.2740 -4.2733 -0.2146 -0.2128 0.6132 0.6172 1.7819 1.7865 5.0537 5.0550 9.0795 9.0806 10.1343 10.1358 12.4699 12.4752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0567-0.2808 ( 3442 PWs) bands (ev): -47.8763 -47.8763 -22.7111 -22.7110 -19.9215 -19.9146 -19.7522 -19.7471 -19.7278 -19.7255 -18.0721 -18.0716 -7.9012 -7.9009 -5.0883 -5.0878 -4.4949 -4.4949 -4.1874 -4.1864 -0.1630 -0.1630 0.3911 0.3943 1.7798 1.7846 5.1310 5.1311 9.1077 9.1079 9.7181 9.7195 12.7554 12.7594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1829 0.0200 ( 3461 PWs) bands (ev): -47.8759 -47.8759 -22.6959 -22.6958 -19.9309 -19.9234 -19.7638 -19.7584 -19.7360 -19.7306 -18.0433 -18.0426 -7.8108 -7.8107 -5.1326 -5.1299 -4.6634 -4.6598 -4.1894 -4.1861 -0.4534 -0.4498 0.3881 0.3929 1.8274 1.8330 4.8628 4.8652 9.4571 9.4601 10.9885 10.9901 12.6231 12.6249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1829 0.1985 ( 3463 PWs) bands (ev): -47.8755 -47.8755 -22.6875 -22.6874 -19.9367 -19.9302 -19.7731 -19.7661 -19.7356 -19.7322 -18.0188 -18.0181 -7.7995 -7.7993 -5.1491 -5.1459 -4.7288 -4.7252 -4.2328 -4.2294 -0.6096 -0.6080 0.4859 0.4873 1.8385 1.8411 4.6620 4.6648 9.8090 9.8118 11.8134 11.8174 12.2939 12.2950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1829 0.3769 ( 3462 PWs) bands (ev): -47.8754 -47.8754 -22.6835 -22.6833 -19.9343 -19.9294 -19.7703 -19.7645 -19.7348 -19.7324 -18.0211 -18.0207 -7.8672 -7.8670 -5.1026 -5.0995 -4.7580 -4.7551 -4.2705 -4.2669 -0.6242 -0.6227 0.6639 0.6656 1.8398 1.8405 4.5724 4.5749 10.2645 10.2664 11.3161 11.3178 12.2539 12.2562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1829 0.5554 ( 3468 PWs) bands (ev): -47.8755 -47.8755 -22.6836 -22.6834 -19.9307 -19.9270 -19.7646 -19.7617 -19.7354 -19.7313 -18.0353 -18.0350 -7.9757 -7.9754 -4.9999 -4.9975 -4.7296 -4.7277 -4.3166 -4.3135 -0.4930 -0.4911 0.8421 0.8449 1.8170 1.8195 4.6526 4.6543 10.4394 10.4400 10.6664 10.6688 12.1867 12.1895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1829-0.6938 ( 3448 PWs) bands (ev): -47.8757 -47.8757 -22.6852 -22.6850 -19.9334 -19.9308 -19.7677 -19.7660 -19.7351 -19.7310 -18.0388 -18.0388 -8.0720 -8.0715 -4.8308 -4.8293 -4.6876 -4.6873 -4.3782 -4.3762 -0.3041 -0.3024 0.9456 0.9473 1.7814 1.7822 4.8730 4.8737 9.7373 9.7375 10.6889 10.6911 11.7481 11.7507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1829-0.5154 ( 3446 PWs) bands (ev): -47.8761 -47.8761 -22.6899 -22.6898 -19.9374 -19.9319 -19.7719 -19.7670 -19.7327 -19.7303 -18.0439 -18.0435 -8.0976 -8.0973 -4.7486 -4.7466 -4.6348 -4.6322 -4.3800 -4.3787 -0.1527 -0.1512 0.8615 0.8660 1.7793 1.7847 5.1031 5.1038 9.2777 9.2782 10.2190 10.2201 11.6387 11.6407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1829-0.3369 ( 3447 PWs) bands (ev): -47.8762 -47.8762 -22.6976 -22.6975 -19.9332 -19.9231 -19.7669 -19.7577 -19.7306 -19.7291 -18.0613 -18.0605 -8.0290 -8.0287 -4.8880 -4.8868 -4.5353 -4.5353 -4.3040 -4.3021 -0.1060 -0.1060 0.6182 0.6238 1.8068 1.8148 5.1856 5.1856 9.2707 9.2716 9.7224 9.7250 12.0745 12.0779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1829-0.1585 ( 3459 PWs) bands (ev): -47.8762 -47.8762 -22.7012 -22.7010 -19.9274 -19.9182 -19.7584 -19.7522 -19.7325 -19.7290 -18.0668 -18.0661 -7.9063 -7.9061 -5.0381 -5.0361 -4.5744 -4.5721 -4.2103 -4.2074 -0.2345 -0.2310 0.4268 0.4328 1.8193 1.8270 5.0758 5.0771 9.3249 9.3270 10.0565 10.0575 12.4101 12.4137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3091 0.1423 ( 3458 PWs) bands (ev): -47.8755 -47.8755 -22.6811 -22.6810 -19.9400 -19.9347 -19.7757 -19.7710 -19.7386 -19.7352 -18.0204 -18.0198 -7.7867 -7.7865 -5.1411 -5.1391 -4.7389 -4.7359 -4.2218 -4.2190 -0.6466 -0.6443 0.4518 0.4551 1.8693 1.8733 4.7052 4.7068 9.9779 9.9805 11.7348 11.7368 12.1492 12.1517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3091 0.3208 ( 3455 PWs) bands (ev): -47.8754 -47.8754 -22.6774 -22.6773 -19.9405 -19.9370 -19.7770 -19.7730 -19.7376 -19.7363 -18.0139 -18.0136 -7.8032 -7.8030 -5.1452 -5.1433 -4.7502 -4.7485 -4.2463 -4.2439 -0.6915 -0.6903 0.5307 0.5319 1.8699 1.8703 4.6177 4.6195 10.3155 10.3173 11.6449 11.6481 12.0751 12.0783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3091 0.4992 ( 3459 PWs) bands (ev): -47.8755 -47.8755 -22.6783 -22.6781 -19.9357 -19.9321 -19.7702 -19.7671 -19.7391 -19.7345 -18.0320 -18.0316 -7.9141 -7.9137 -5.0255 -5.0235 -4.7507 -4.7484 -4.2820 -4.2784 -0.5498 -0.5471 0.6921 0.6966 1.8511 1.8554 4.6862 4.6879 10.4325 10.4340 11.0909 11.0933 11.9157 11.9179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3091 0.6777 ( 3452 PWs) bands (ev): -47.8757 -47.8757 -22.6795 -22.6793 -19.9364 -19.9318 -19.7703 -19.7668 -19.7388 -19.7334 -18.0446 -18.0443 -8.0565 -8.0560 -4.8406 -4.8384 -4.7011 -4.6992 -4.3581 -4.3547 -0.3049 -0.3023 0.8830 0.8878 1.8082 1.8134 4.8991 4.9003 10.3028 10.3035 10.3937 10.3953 11.6887 11.6910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3091-0.5715 ( 3430 PWs) bands (ev): -47.8760 -47.8760 -22.6803 -22.6802 -19.9410 -19.9393 -19.7756 -19.7740 -19.7359 -19.7328 -18.0439 -18.0439 -8.1509 -8.1505 -4.6632 -4.6613 -4.6558 -4.6555 -4.4285 -4.4264 -0.1103 -0.1089 1.0083 1.0097 1.7648 1.7654 5.1436 5.1441 9.6438 9.6441 10.3644 10.3657 10.9772 10.9786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3091-0.3931 ( 3416 PWs) bands (ev): -47.8761 -47.8761 -22.6840 -22.6838 -19.9426 -19.9354 -19.7773 -19.7701 -19.7332 -19.7328 -18.0505 -18.0500 -8.1403 -8.1401 -4.7097 -4.7079 -4.5746 -4.5745 -4.4113 -4.4090 -0.0507 -0.0507 0.8937 0.8994 1.7913 1.7986 5.2426 5.2427 9.4907 9.4916 9.9205 9.9229 11.2498 11.2523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3091-0.2146 ( 3446 PWs) bands (ev): -47.8761 -47.8761 -22.6883 -22.6881 -19.9365 -19.9262 -19.7702 -19.7610 -19.7352 -19.7320 -18.0602 -18.0595 -8.0277 -8.0273 -4.8462 -4.8439 -4.6213 -4.6187 -4.3152 -4.3116 -0.1730 -0.1700 0.6538 0.6610 1.8393 1.8485 5.1259 5.1266 9.5922 9.5932 10.0755 10.0772 11.6492 11.6509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3091-0.0362 ( 3468 PWs) bands (ev): -47.8758 -47.8758 -22.6871 -22.6869 -19.9347 -19.9268 -19.7674 -19.7622 -19.7386 -19.7334 -18.0476 -18.0469 -7.8794 -7.8791 -5.0153 -5.0131 -4.7053 -4.7016 -4.2319 -4.2280 -0.4344 -0.4301 0.4937 0.5005 1.8603 1.8679 4.9023 4.9036 9.6873 9.6898 10.9540 10.9556 12.0464 12.0495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5743-0.7138 ( 3448 PWs) bands (ev): -47.8754 -47.8754 -22.6748 -22.6748 -19.9418 -19.9418 -19.7782 -19.7782 -19.7381 -19.7381 -18.0108 -18.0108 -7.7761 -7.7761 -5.1585 -5.1585 -4.7516 -4.7516 -4.2328 -4.2328 -0.7262 -0.7262 0.4797 0.4797 1.8863 1.8863 4.6436 4.6436 10.3285 10.3285 11.6056 11.6056 12.2068 12.2068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5743-0.5354 ( 3466 PWs) bands (ev): -47.8755 -47.8755 -22.6772 -22.6771 -19.9393 -19.9359 -19.7742 -19.7719 -19.7401 -19.7361 -18.0258 -18.0254 -7.8363 -7.8361 -5.0775 -5.0773 -4.7575 -4.7547 -4.2432 -4.2399 -0.6245 -0.6216 0.5363 0.5409 1.8783 1.8830 4.7161 4.7167 10.1857 10.1872 11.5691 11.5731 11.9079 11.9102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5743-0.3569 ( 3446 PWs) bands (ev): -47.8757 -47.8757 -22.6803 -22.6800 -19.9370 -19.9301 -19.7704 -19.7652 -19.7399 -19.7342 -18.0481 -18.0476 -7.9805 -7.9800 -4.8857 -4.8853 -4.7287 -4.7252 -4.3042 -4.3000 -0.3656 -0.3619 0.6896 0.6965 1.8547 1.8625 4.9149 4.9157 9.9882 9.9898 10.9009 10.9032 11.4884 11.4907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5743-0.1785 ( 3430 PWs) bands (ev): -47.8760 -47.8760 -22.6796 -22.6795 -19.9420 -19.9353 -19.7766 -19.7701 -19.7369 -19.7335 -18.0508 -18.0504 -8.1235 -8.1232 -4.7047 -4.7033 -4.6508 -4.6480 -4.4007 -4.3972 -0.1185 -0.1165 0.9049 0.9109 1.8029 1.8102 5.1532 5.1538 9.9247 9.9261 10.0858 10.0886 11.1453 11.1474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5743-1.4276 ( 3416 PWs) bands (ev): -47.8761 -47.8761 -22.6782 -22.6782 -19.9439 -19.9439 -19.7782 -19.7782 -19.7343 -19.7343 -18.0460 -18.0460 -8.1824 -8.1824 -4.6439 -4.6439 -4.5905 -4.5905 -4.4486 -4.4486 -0.0283 -0.0283 1.0387 1.0387 1.7611 1.7611 5.2671 5.2671 9.6566 9.6566 10.1748 10.1748 10.6872 10.6872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.4113 ev ! total energy = -182.56263288 Ry Harris-Foulkes estimate = -182.56263288 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -124.52171994 Ry hartree contribution = 72.05127944 Ry xc contribution = -35.37819081 Ry ewald contribution = -94.71400157 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file NaNO2.save init_run : 8.34s CPU 26.51s WALL ( 1 calls) electrons : 329.58s CPU 334.70s WALL ( 1 calls) Called by init_run: wfcinit : 6.22s CPU 9.68s WALL ( 1 calls) potinit : 0.33s CPU 3.03s WALL ( 1 calls) Called by electrons: c_bands : 287.85s CPU 290.12s WALL ( 14 calls) sum_band : 40.46s CPU 41.00s WALL ( 14 calls) v_of_rho : 0.25s CPU 1.62s WALL ( 15 calls) v_h : 0.02s CPU 0.08s WALL ( 15 calls) v_xc : 0.22s CPU 0.95s WALL ( 15 calls) newd : 0.52s CPU 1.14s WALL ( 15 calls) mix_rho : 0.45s CPU 1.60s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.81s WALL ( 5684 calls) cegterg : 280.96s CPU 282.78s WALL ( 2744 calls) Called by sum_band: sum_band:bec : 0.60s CPU 1.38s WALL ( 2744 calls) addusdens : 0.25s CPU 0.25s WALL ( 14 calls) Called by *egterg: h_psi : 181.44s CPU 186.81s WALL ( 10892 calls) s_psi : 5.18s CPU 5.66s WALL ( 10892 calls) g_psi : 0.31s CPU 0.36s WALL ( 7952 calls) cdiaghg : 51.87s CPU 53.23s WALL ( 10696 calls) cegterg:over : 18.48s CPU 16.40s WALL ( 7952 calls) cegterg:upda : 2.98s CPU 3.88s WALL ( 7952 calls) cegterg:last : 1.04s CPU 1.66s WALL ( 2744 calls) Called by h_psi: h_psi:vloc : 165.46s CPU 169.45s WALL ( 10892 calls) h_psi:vnl : 15.79s CPU 16.37s WALL ( 10892 calls) add_vuspsi : 2.38s CPU 4.91s WALL ( 10892 calls) General routines calbec : 17.87s CPU 14.81s WALL ( 13636 calls) fft : 0.52s CPU 1.09s WALL ( 449 calls) ffts : 0.12s CPU 0.61s WALL ( 116 calls) fftw : 192.58s CPU 195.58s WALL ( 1167436 calls) interpolate : 0.18s CPU 0.67s WALL ( 116 calls) Parallel routines fft_scatter : 127.26s CPU 127.20s WALL ( 1168001 calls) PWSCF : 5m53.53s CPU 7m 2.91s WALL This run was terminated on: 16:19:57 9Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=