Program PWSCF v.5.1.1 starts on 8Oct2015 at 23:15:31 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 9 767 571 109 Max 36 30 10 769 584 112 Sum 1693 1393 463 36849 27695 5313 bravais-lattice index = 14 lattice parameter (alat) = 8.1336 a.u. unit-cell volume = 374.3396 (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)= 8.133582 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.638452 celldm(5)= -0.223139 celldm(6)= -0.138409 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.138409 0.990375 0.000000 ) a(3) = ( -0.223139 -0.675841 0.702458 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.139755 0.452113 ) b(2) = ( 0.000000 1.009718 0.971459 ) b(3) = ( 0.000000 0.000000 1.423572 ) 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 0.1779465), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.3558930), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 0.5338395), wk = 0.0052083 k( 5) = ( 0.0000000 0.0000000 -0.7117860), wk = 0.0026042 k( 6) = ( 0.0000000 0.1262148 0.1214324), wk = 0.0052083 k( 7) = ( 0.0000000 0.1262148 0.2993788), wk = 0.0052083 k( 8) = ( 0.0000000 0.1262148 0.4773253), wk = 0.0052083 k( 9) = ( 0.0000000 0.1262148 0.6552718), wk = 0.0052083 k( 10) = ( 0.0000000 0.1262148 -0.5903536), wk = 0.0052083 k( 11) = ( 0.0000000 0.1262148 -0.4124071), wk = 0.0052083 k( 12) = ( 0.0000000 0.1262148 -0.2344606), wk = 0.0052083 k( 13) = ( 0.0000000 0.1262148 -0.0565141), wk = 0.0052083 k( 14) = ( 0.0000000 0.2524296 0.2428647), wk = 0.0052083 k( 15) = ( 0.0000000 0.2524296 0.4208112), wk = 0.0052083 k( 16) = ( 0.0000000 0.2524296 0.5987577), wk = 0.0052083 k( 17) = ( 0.0000000 0.2524296 0.7767042), wk = 0.0052083 k( 18) = ( 0.0000000 0.2524296 -0.4689213), wk = 0.0052083 k( 19) = ( 0.0000000 0.2524296 -0.2909748), wk = 0.0052083 k( 20) = ( 0.0000000 0.2524296 -0.1130283), wk = 0.0052083 k( 21) = ( 0.0000000 0.2524296 0.0649182), wk = 0.0052083 k( 22) = ( 0.0000000 0.3786444 0.3642971), wk = 0.0052083 k( 23) = ( 0.0000000 0.3786444 0.5422435), wk = 0.0052083 k( 24) = ( 0.0000000 0.3786444 0.7201900), wk = 0.0052083 k( 25) = ( 0.0000000 0.3786444 0.8981365), wk = 0.0052083 k( 26) = ( 0.0000000 0.3786444 -0.3474889), wk = 0.0052083 k( 27) = ( 0.0000000 0.3786444 -0.1695424), wk = 0.0052083 k( 28) = ( 0.0000000 0.3786444 0.0084041), wk = 0.0052083 k( 29) = ( 0.0000000 0.3786444 0.1863506), wk = 0.0052083 k( 30) = ( 0.0000000 -0.5048592 -0.4857294), wk = 0.0026042 k( 31) = ( 0.0000000 -0.5048592 -0.3077829), wk = 0.0052083 k( 32) = ( 0.0000000 -0.5048592 -0.1298364), wk = 0.0052083 k( 33) = ( 0.0000000 -0.5048592 0.0481101), wk = 0.0052083 k( 34) = ( 0.0000000 -0.5048592 -1.1975154), wk = 0.0026042 k( 35) = ( 0.1666667 0.0232924 0.0753522), wk = 0.0052083 k( 36) = ( 0.1666667 0.0232924 0.2532987), wk = 0.0052083 k( 37) = ( 0.1666667 0.0232924 0.4312452), wk = 0.0052083 k( 38) = ( 0.1666667 0.0232924 0.6091917), wk = 0.0052083 k( 39) = ( 0.1666667 0.0232924 -0.6364338), wk = 0.0052083 k( 40) = ( 0.1666667 0.0232924 -0.4584873), wk = 0.0052083 k( 41) = ( 0.1666667 0.0232924 -0.2805408), wk = 0.0052083 k( 42) = ( 0.1666667 0.0232924 -0.1025943), wk = 0.0052083 k( 43) = ( 0.1666667 0.1495072 0.1967845), wk = 0.0052083 k( 44) = ( 0.1666667 0.1495072 0.3747310), wk = 0.0052083 k( 45) = ( 0.1666667 0.1495072 0.5526775), wk = 0.0052083 k( 46) = ( 0.1666667 0.1495072 0.7306240), wk = 0.0052083 k( 47) = ( 0.1666667 0.1495072 -0.5150014), wk = 0.0052083 k( 48) = ( 0.1666667 0.1495072 -0.3370549), wk = 0.0052083 k( 49) = ( 0.1666667 0.1495072 -0.1591084), wk = 0.0052083 k( 50) = ( 0.1666667 0.1495072 0.0188380), wk = 0.0052083 k( 51) = ( 0.1666667 0.2757220 0.3182169), wk = 0.0052083 k( 52) = ( 0.1666667 0.2757220 0.4961634), wk = 0.0052083 k( 53) = ( 0.1666667 0.2757220 0.6741099), wk = 0.0052083 k( 54) = ( 0.1666667 0.2757220 0.8520564), wk = 0.0052083 k( 55) = ( 0.1666667 0.2757220 -0.3935691), wk = 0.0052083 k( 56) = ( 0.1666667 0.2757220 -0.2156226), wk = 0.0052083 k( 57) = ( 0.1666667 0.2757220 -0.0376761), wk = 0.0052083 k( 58) = ( 0.1666667 0.2757220 0.1402704), wk = 0.0052083 k( 59) = ( 0.1666667 0.4019369 0.4396492), wk = 0.0052083 k( 60) = ( 0.1666667 0.4019369 0.6175957), wk = 0.0052083 k( 61) = ( 0.1666667 0.4019369 0.7955422), wk = 0.0052083 k( 62) = ( 0.1666667 0.4019369 0.9734887), wk = 0.0052083 k( 63) = ( 0.1666667 0.4019369 -0.2721367), wk = 0.0052083 k( 64) = ( 0.1666667 0.4019369 -0.0941902), wk = 0.0052083 k( 65) = ( 0.1666667 0.4019369 0.0837563), wk = 0.0052083 k( 66) = ( 0.1666667 0.4019369 0.2617028), wk = 0.0052083 k( 67) = ( 0.1666667 -0.4815668 -0.4103772), wk = 0.0052083 k( 68) = ( 0.1666667 -0.4815668 -0.2324307), wk = 0.0052083 k( 69) = ( 0.1666667 -0.4815668 -0.0544842), wk = 0.0052083 k( 70) = ( 0.1666667 -0.4815668 0.1234623), wk = 0.0052083 k( 71) = ( 0.1666667 -0.4815668 -1.1221632), wk = 0.0052083 k( 72) = ( 0.1666667 -0.4815668 -0.9442167), wk = 0.0052083 k( 73) = ( 0.1666667 -0.4815668 -0.7662702), wk = 0.0052083 k( 74) = ( 0.1666667 -0.4815668 -0.5883237), wk = 0.0052083 k( 75) = ( 0.1666667 -0.3553520 -0.2889449), wk = 0.0052083 k( 76) = ( 0.1666667 -0.3553520 -0.1109984), wk = 0.0052083 k( 77) = ( 0.1666667 -0.3553520 0.0669481), wk = 0.0052083 k( 78) = ( 0.1666667 -0.3553520 0.2448946), wk = 0.0052083 k( 79) = ( 0.1666667 -0.3553520 -1.0007308), wk = 0.0052083 k( 80) = ( 0.1666667 -0.3553520 -0.8227843), wk = 0.0052083 k( 81) = ( 0.1666667 -0.3553520 -0.6448379), wk = 0.0052083 k( 82) = ( 0.1666667 -0.3553520 -0.4668914), wk = 0.0052083 k( 83) = ( 0.1666667 -0.2291372 -0.1675125), wk = 0.0052083 k( 84) = ( 0.1666667 -0.2291372 0.0104340), wk = 0.0052083 k( 85) = ( 0.1666667 -0.2291372 0.1883805), wk = 0.0052083 k( 86) = ( 0.1666667 -0.2291372 0.3663270), wk = 0.0052083 k( 87) = ( 0.1666667 -0.2291372 -0.8792985), wk = 0.0052083 k( 88) = ( 0.1666667 -0.2291372 -0.7013520), wk = 0.0052083 k( 89) = ( 0.1666667 -0.2291372 -0.5234055), wk = 0.0052083 k( 90) = ( 0.1666667 -0.2291372 -0.3454590), wk = 0.0052083 k( 91) = ( 0.1666667 -0.1029224 -0.0460802), wk = 0.0052083 k( 92) = ( 0.1666667 -0.1029224 0.1318663), wk = 0.0052083 k( 93) = ( 0.1666667 -0.1029224 0.3098128), wk = 0.0052083 k( 94) = ( 0.1666667 -0.1029224 0.4877593), wk = 0.0052083 k( 95) = ( 0.1666667 -0.1029224 -0.7578661), wk = 0.0052083 k( 96) = ( 0.1666667 -0.1029224 -0.5799196), wk = 0.0052083 k( 97) = ( 0.1666667 -0.1029224 -0.4019731), wk = 0.0052083 k( 98) = ( 0.1666667 -0.1029224 -0.2240267), wk = 0.0052083 k( 99) = ( 0.3333333 0.0465849 0.1507044), wk = 0.0052083 k( 100) = ( 0.3333333 0.0465849 0.3286509), wk = 0.0052083 k( 101) = ( 0.3333333 0.0465849 0.5065974), wk = 0.0052083 k( 102) = ( 0.3333333 0.0465849 0.6845439), wk = 0.0052083 k( 103) = ( 0.3333333 0.0465849 -0.5610816), wk = 0.0052083 k( 104) = ( 0.3333333 0.0465849 -0.3831351), wk = 0.0052083 k( 105) = ( 0.3333333 0.0465849 -0.2051886), wk = 0.0052083 k( 106) = ( 0.3333333 0.0465849 -0.0272421), wk = 0.0052083 k( 107) = ( 0.3333333 0.1727997 0.2721367), wk = 0.0052083 k( 108) = ( 0.3333333 0.1727997 0.4500832), wk = 0.0052083 k( 109) = ( 0.3333333 0.1727997 0.6280297), wk = 0.0052083 k( 110) = ( 0.3333333 0.1727997 0.8059762), wk = 0.0052083 k( 111) = ( 0.3333333 0.1727997 -0.4396492), wk = 0.0052083 k( 112) = ( 0.3333333 0.1727997 -0.2617028), wk = 0.0052083 k( 113) = ( 0.3333333 0.1727997 -0.0837563), wk = 0.0052083 k( 114) = ( 0.3333333 0.1727997 0.0941902), wk = 0.0052083 k( 115) = ( 0.3333333 0.2990145 0.3935691), wk = 0.0052083 k( 116) = ( 0.3333333 0.2990145 0.5715156), wk = 0.0052083 k( 117) = ( 0.3333333 0.2990145 0.7494621), wk = 0.0052083 k( 118) = ( 0.3333333 0.2990145 0.9274086), wk = 0.0052083 k( 119) = ( 0.3333333 0.2990145 -0.3182169), wk = 0.0052083 k( 120) = ( 0.3333333 0.2990145 -0.1402704), wk = 0.0052083 k( 121) = ( 0.3333333 0.2990145 0.0376761), wk = 0.0052083 k( 122) = ( 0.3333333 0.2990145 0.2156226), wk = 0.0052083 k( 123) = ( 0.3333333 0.4252293 0.5150014), wk = 0.0052083 k( 124) = ( 0.3333333 0.4252293 0.6929479), wk = 0.0052083 k( 125) = ( 0.3333333 0.4252293 0.8708944), wk = 0.0052083 k( 126) = ( 0.3333333 0.4252293 1.0488409), wk = 0.0052083 k( 127) = ( 0.3333333 0.4252293 -0.1967845), wk = 0.0052083 k( 128) = ( 0.3333333 0.4252293 -0.0188380), wk = 0.0052083 k( 129) = ( 0.3333333 0.4252293 0.1591084), wk = 0.0052083 k( 130) = ( 0.3333333 0.4252293 0.3370549), wk = 0.0052083 k( 131) = ( 0.3333333 -0.4582744 -0.3350250), wk = 0.0052083 k( 132) = ( 0.3333333 -0.4582744 -0.1570785), wk = 0.0052083 k( 133) = ( 0.3333333 -0.4582744 0.0208680), wk = 0.0052083 k( 134) = ( 0.3333333 -0.4582744 0.1988144), wk = 0.0052083 k( 135) = ( 0.3333333 -0.4582744 -1.0468110), wk = 0.0052083 k( 136) = ( 0.3333333 -0.4582744 -0.8688645), wk = 0.0052083 k( 137) = ( 0.3333333 -0.4582744 -0.6909180), wk = 0.0052083 k( 138) = ( 0.3333333 -0.4582744 -0.5129715), wk = 0.0052083 k( 139) = ( 0.3333333 -0.3320596 -0.2135927), wk = 0.0052083 k( 140) = ( 0.3333333 -0.3320596 -0.0356462), wk = 0.0052083 k( 141) = ( 0.3333333 -0.3320596 0.1423003), wk = 0.0052083 k( 142) = ( 0.3333333 -0.3320596 0.3202468), wk = 0.0052083 k( 143) = ( 0.3333333 -0.3320596 -0.9253787), wk = 0.0052083 k( 144) = ( 0.3333333 -0.3320596 -0.7474322), wk = 0.0052083 k( 145) = ( 0.3333333 -0.3320596 -0.5694857), wk = 0.0052083 k( 146) = ( 0.3333333 -0.3320596 -0.3915392), wk = 0.0052083 k( 147) = ( 0.3333333 -0.2058447 -0.0921603), wk = 0.0052083 k( 148) = ( 0.3333333 -0.2058447 0.0857862), wk = 0.0052083 k( 149) = ( 0.3333333 -0.2058447 0.2637327), wk = 0.0052083 k( 150) = ( 0.3333333 -0.2058447 0.4416791), wk = 0.0052083 k( 151) = ( 0.3333333 -0.2058447 -0.8039463), wk = 0.0052083 k( 152) = ( 0.3333333 -0.2058447 -0.6259998), wk = 0.0052083 k( 153) = ( 0.3333333 -0.2058447 -0.4480533), wk = 0.0052083 k( 154) = ( 0.3333333 -0.2058447 -0.2701068), wk = 0.0052083 k( 155) = ( 0.3333333 -0.0796299 0.0292720), wk = 0.0052083 k( 156) = ( 0.3333333 -0.0796299 0.2072185), wk = 0.0052083 k( 157) = ( 0.3333333 -0.0796299 0.3851650), wk = 0.0052083 k( 158) = ( 0.3333333 -0.0796299 0.5631115), wk = 0.0052083 k( 159) = ( 0.3333333 -0.0796299 -0.6825139), wk = 0.0052083 k( 160) = ( 0.3333333 -0.0796299 -0.5045675), wk = 0.0052083 k( 161) = ( 0.3333333 -0.0796299 -0.3266210), wk = 0.0052083 k( 162) = ( 0.3333333 -0.0796299 -0.1486745), wk = 0.0052083 k( 163) = ( -0.5000000 -0.0698773 -0.2260566), wk = 0.0026042 k( 164) = ( -0.5000000 -0.0698773 -0.0481101), wk = 0.0052083 k( 165) = ( -0.5000000 -0.0698773 0.1298364), wk = 0.0052083 k( 166) = ( -0.5000000 -0.0698773 0.3077829), wk = 0.0052083 k( 167) = ( -0.5000000 -0.0698773 -0.9378425), wk = 0.0026042 k( 168) = ( -0.5000000 0.0563375 -0.1046242), wk = 0.0052083 k( 169) = ( -0.5000000 0.0563375 0.0733223), wk = 0.0052083 k( 170) = ( -0.5000000 0.0563375 0.2512688), wk = 0.0052083 k( 171) = ( -0.5000000 0.0563375 0.4292153), wk = 0.0052083 k( 172) = ( -0.5000000 0.0563375 -0.8164102), wk = 0.0052083 k( 173) = ( -0.5000000 0.0563375 -0.6384637), wk = 0.0052083 k( 174) = ( -0.5000000 0.0563375 -0.4605172), wk = 0.0052083 k( 175) = ( -0.5000000 0.0563375 -0.2825707), wk = 0.0052083 k( 176) = ( -0.5000000 0.1825523 0.0168081), wk = 0.0052083 k( 177) = ( -0.5000000 0.1825523 0.1947546), wk = 0.0052083 k( 178) = ( -0.5000000 0.1825523 0.3727011), wk = 0.0052083 k( 179) = ( -0.5000000 0.1825523 0.5506476), wk = 0.0052083 k( 180) = ( -0.5000000 0.1825523 -0.6949778), wk = 0.0052083 k( 181) = ( -0.5000000 0.1825523 -0.5170313), wk = 0.0052083 k( 182) = ( -0.5000000 0.1825523 -0.3390848), wk = 0.0052083 k( 183) = ( -0.5000000 0.1825523 -0.1611383), wk = 0.0052083 k( 184) = ( -0.5000000 0.3087671 0.1382405), wk = 0.0052083 k( 185) = ( -0.5000000 0.3087671 0.3161870), wk = 0.0052083 k( 186) = ( -0.5000000 0.3087671 0.4941335), wk = 0.0052083 k( 187) = ( -0.5000000 0.3087671 0.6720800), wk = 0.0052083 k( 188) = ( -0.5000000 0.3087671 -0.5735455), wk = 0.0052083 k( 189) = ( -0.5000000 0.3087671 -0.3955990), wk = 0.0052083 k( 190) = ( -0.5000000 0.3087671 -0.2176525), wk = 0.0052083 k( 191) = ( -0.5000000 0.3087671 -0.0397060), wk = 0.0052083 k( 192) = ( -0.5000000 -0.5747365 -0.7117860), wk = 0.0026042 k( 193) = ( -0.5000000 -0.5747365 -0.5338395), wk = 0.0052083 k( 194) = ( -0.5000000 -0.5747365 -0.3558930), wk = 0.0052083 k( 195) = ( -0.5000000 -0.5747365 -0.1779465), wk = 0.0052083 k( 196) = ( -0.5000000 -0.5747365 -1.4235719), 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: 36849 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 27695 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 150, 34) NL pseudopotentials 0.06 Mb ( 75, 56) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 768) G-vector shells 0.01 Mb ( 725) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 150, 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= -0.000005 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 70.3 secs per-process dynamical memory: 35.0 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 106.7 secs total energy = -182.51532887 Ry Harris-Foulkes estimate = -182.68185520 Ry estimated scf accuracy < 0.43767690 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 125.5 secs total energy = -182.52157283 Ry Harris-Foulkes estimate = -182.55343552 Ry estimated scf accuracy < 0.07951276 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.06E-04, avg # of iterations = 3.4 total cpu time spent up to now is 153.2 secs total energy = -182.54785067 Ry Harris-Foulkes estimate = -182.56729587 Ry estimated scf accuracy < 0.03887018 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 3.3 total cpu time spent up to now is 178.6 secs total energy = -182.55366922 Ry Harris-Foulkes estimate = -182.56367983 Ry estimated scf accuracy < 0.02115299 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.14E-05, avg # of iterations = 3.4 total cpu time spent up to now is 200.6 secs total energy = -182.55832917 Ry Harris-Foulkes estimate = -182.55874502 Ry estimated scf accuracy < 0.00190304 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.32E-06, avg # of iterations = 3.7 total cpu time spent up to now is 226.2 secs total energy = -182.55890336 Ry Harris-Foulkes estimate = -182.55914082 Ry estimated scf accuracy < 0.00070225 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.70E-06, avg # of iterations = 2.8 total cpu time spent up to now is 248.9 secs total energy = -182.55899043 Ry Harris-Foulkes estimate = -182.55900586 Ry estimated scf accuracy < 0.00005703 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-07, avg # of iterations = 3.2 total cpu time spent up to now is 273.8 secs total energy = -182.55902595 Ry Harris-Foulkes estimate = -182.55902828 Ry estimated scf accuracy < 0.00000991 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.81E-08, avg # of iterations = 1.4 total cpu time spent up to now is 291.1 secs total energy = -182.55902503 Ry Harris-Foulkes estimate = -182.55902644 Ry estimated scf accuracy < 0.00000374 Ry iteration # 10 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-08, avg # of iterations = 3.1 total cpu time spent up to now is 318.6 secs total energy = -182.55902640 Ry Harris-Foulkes estimate = -182.55902652 Ry estimated scf accuracy < 0.00000036 Ry iteration # 11 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 2.6 total cpu time spent up to now is 338.8 secs total energy = -182.55902645 Ry Harris-Foulkes estimate = -182.55902645 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.74E-11, avg # of iterations = 3.7 total cpu time spent up to now is 367.2 secs total energy = -182.55902646 Ry Harris-Foulkes estimate = -182.55902646 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.56E-11, avg # of iterations = 2.4 total cpu time spent up to now is 387.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3477 PWs) bands (ev): -47.8988 -47.8988 -22.9719 -22.9719 -19.9469 -19.9469 -19.7793 -19.7793 -19.7508 -19.7508 -18.0618 -18.0618 -7.8390 -7.8390 -4.9192 -4.9192 -4.5991 -4.5991 -4.5004 -4.5004 -0.2967 -0.2967 0.6603 0.6603 1.3648 1.3648 4.8900 4.8900 7.6741 7.6741 12.5904 12.5904 13.7493 13.7493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1779 ( 3481 PWs) bands (ev): -47.8986 -47.8986 -22.9647 -22.9647 -19.9462 -19.9446 -19.7775 -19.7763 -19.7538 -19.7512 -18.0755 -18.0752 -7.8168 -7.8167 -5.0169 -5.0122 -4.6450 -4.6372 -4.4299 -4.4197 -0.3390 -0.3388 0.6064 0.6094 1.4466 1.4517 4.8383 4.8395 7.9530 7.9553 12.5895 12.5946 13.5078 13.5104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3559 ( 3465 PWs) bands (ev): -47.8982 -47.8982 -22.9452 -22.9451 -19.9488 -19.9449 -19.7786 -19.7775 -19.7593 -19.7543 -18.0948 -18.0945 -7.7759 -7.7758 -5.1396 -5.1347 -4.7498 -4.7494 -4.3362 -4.3295 -0.4698 -0.4692 0.5394 0.5425 1.6225 1.6285 4.7549 4.7563 8.6835 8.6867 12.4809 12.4880 13.0783 13.0809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5338 ( 3462 PWs) bands (ev): -47.8978 -47.8978 -22.9222 -22.9222 -19.9586 -19.9544 -19.7926 -19.7907 -19.7611 -19.7583 -18.0947 -18.0944 -7.7533 -7.7532 -5.2102 -5.2071 -4.8116 -4.8094 -4.3272 -4.3232 -0.6384 -0.6375 0.5345 0.5366 1.7824 1.7863 4.7155 4.7165 9.6273 9.6301 12.1333 12.1344 12.3510 12.3527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7118 ( 3460 PWs) bands (ev): -47.8976 -47.8976 -22.9116 -22.9116 -19.9634 -19.9634 -19.8001 -19.8001 -19.7606 -19.7606 -18.0890 -18.0890 -7.7492 -7.7492 -5.2348 -5.2348 -4.8133 -4.8133 -4.3437 -4.3437 -0.7168 -0.7168 0.5467 0.5467 1.8479 1.8479 4.7101 4.7101 10.2617 10.2617 11.5792 11.5792 12.2064 12.2064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1262 0.1214 ( 3483 PWs) bands (ev): -47.8986 -47.8986 -22.9654 -22.9653 -19.9471 -19.9460 -19.7793 -19.7785 -19.7524 -19.7504 -18.0689 -18.0688 -7.8525 -7.8524 -4.8957 -4.8957 -4.7159 -4.7054 -4.4694 -4.4581 -0.3341 -0.3336 0.6936 0.6942 1.4339 1.4347 4.8291 4.8304 7.8964 7.8980 12.3715 12.3723 14.0195 14.0212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2994 ( 3469 PWs) bands (ev): -47.8982 -47.8982 -22.9503 -22.9502 -19.9472 -19.9445 -19.7781 -19.7766 -19.7561 -19.7523 -18.0851 -18.0849 -7.8296 -7.8295 -5.0193 -5.0136 -4.7908 -4.7886 -4.4004 -4.3920 -0.4472 -0.4467 0.6841 0.6859 1.5664 1.5699 4.6931 4.6948 8.5072 8.5097 12.3380 12.3418 13.5723 13.5769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4773 ( 3466 PWs) bands (ev): -47.8978 -47.8978 -22.9290 -22.9289 -19.9534 -19.9493 -19.7864 -19.7838 -19.7592 -19.7559 -18.0948 -18.0945 -7.7970 -7.7969 -5.1722 -5.1677 -4.8100 -4.8078 -4.3561 -4.3507 -0.5896 -0.5891 0.6458 0.6468 1.7250 1.7277 4.6395 4.6413 9.4167 9.4193 12.1731 12.1770 12.5672 12.5694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6553 ( 3468 PWs) bands (ev): -47.8976 -47.8976 -22.9139 -22.9139 -19.9619 -19.9592 -19.7987 -19.7953 -19.7599 -19.7589 -18.0922 -18.0919 -7.7755 -7.7754 -5.2268 -5.2248 -4.8077 -4.8061 -4.3566 -4.3542 -0.6824 -0.6813 0.5975 0.5988 1.8323 1.8328 4.6846 4.6864 10.2504 10.2522 11.6244 11.6276 12.0662 12.0694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1262-0.5904 ( 3469 PWs) bands (ev): -47.8978 -47.8978 -22.9173 -22.9172 -19.9614 -19.9570 -19.7972 -19.7935 -19.7606 -19.7580 -18.0983 -18.0978 -7.7598 -7.7596 -5.2084 -5.2063 -4.8153 -4.8119 -4.3294 -4.3264 -0.6391 -0.6369 0.5169 0.5203 1.8333 1.8375 4.7716 4.7732 9.9271 9.9296 11.6908 11.6928 12.1476 12.1499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1262-0.4124 ( 3463 PWs) bands (ev): -47.8981 -47.8981 -22.9371 -22.9370 -19.9509 -19.9458 -19.7818 -19.7794 -19.7599 -19.7549 -18.1095 -18.1090 -7.7569 -7.7568 -5.1916 -5.1878 -4.7549 -4.7525 -4.2922 -4.2870 -0.4767 -0.4743 0.4458 0.4501 1.7200 1.7267 4.8553 4.8568 8.9927 8.9960 11.9112 11.9155 12.6433 12.6441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1262-0.2345 ( 3475 PWs) bands (ev): -47.8985 -47.8985 -22.9583 -22.9583 -19.9443 -19.9420 -19.7745 -19.7729 -19.7548 -19.7511 -18.1000 -18.0996 -7.7872 -7.7871 -5.1465 -5.1420 -4.6187 -4.6168 -4.3372 -4.3307 -0.3231 -0.3223 0.4728 0.4766 1.5501 1.5573 4.9212 4.9223 8.1979 8.2008 12.1032 12.1083 13.0752 13.0779 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 = 0.0000 0.1262-0.0565 ( 3467 PWs) bands (ev): -47.8987 -47.8987 -22.9687 -22.9686 -19.9458 -19.9451 -19.7780 -19.7772 -19.7505 -19.7503 -18.0751 -18.0748 -7.8345 -7.8344 -5.0165 -5.0122 -4.5194 -4.5187 -4.4920 -4.4876 -0.2805 -0.2805 0.6004 0.6034 1.4246 1.4296 4.9297 4.9297 7.7827 7.7843 12.3073 12.3111 13.4066 13.4096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2429 ( 3474 PWs) bands (ev): -47.8982 -47.8982 -22.9495 -22.9495 -19.9467 -19.9450 -19.7789 -19.7780 -19.7528 -19.7503 -18.0860 -18.0860 -7.8834 -7.8833 -4.9144 -4.9071 -4.8399 -4.8398 -4.4452 -4.4371 -0.4261 -0.4256 0.7857 0.7865 1.5921 1.5932 4.7114 4.7128 8.5122 8.5142 11.9324 11.9340 13.6987 13.7023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4208 ( 3479 PWs) bands (ev): -47.8978 -47.8978 -22.9337 -22.9337 -19.9485 -19.9455 -19.7812 -19.7788 -19.7550 -19.7521 -18.0984 -18.0982 -7.8634 -7.8633 -5.1123 -5.1073 -4.8102 -4.8076 -4.4022 -4.3965 -0.5418 -0.5410 0.7950 0.7958 1.7075 1.7088 4.6041 4.6059 9.3134 9.3154 11.7193 11.7219 12.9257 12.9292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5988 ( 3471 PWs) bands (ev): -47.8976 -47.8976 -22.9194 -22.9193 -19.9558 -19.9520 -19.7919 -19.7871 -19.7569 -19.7551 -18.0998 -18.0994 -7.8379 -7.8376 -5.1966 -5.1935 -4.8052 -4.8023 -4.3806 -4.3769 -0.6149 -0.6134 0.7302 0.7319 1.8045 1.8054 4.6393 4.6419 10.2017 10.2036 11.3111 11.3130 12.2429 12.2453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7767 ( 3471 PWs) bands (ev): -47.8978 -47.8978 -22.9172 -22.9171 -19.9599 -19.9552 -19.7968 -19.7911 -19.7581 -19.7557 -18.1033 -18.1027 -7.8109 -7.8107 -5.1802 -5.1778 -4.8148 -4.8108 -4.3536 -4.3513 -0.5882 -0.5857 0.6008 0.6045 1.8438 1.8475 4.7746 4.7775 10.3144 10.3167 10.9749 10.9764 12.1534 12.1554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2524-0.4689 ( 3473 PWs) bands (ev): -47.8981 -47.8981 -22.9308 -22.9307 -19.9525 -19.9465 -19.7857 -19.7810 -19.7579 -19.7536 -18.1207 -18.1200 -7.7840 -7.7838 -5.1788 -5.1757 -4.7732 -4.7689 -4.2910 -4.2874 -0.4508 -0.4474 0.4512 0.4560 1.7955 1.8014 4.9289 4.9313 9.4213 9.4243 10.9375 10.9394 12.6493 12.6507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2524-0.2910 ( 3466 PWs) bands (ev): -47.8985 -47.8985 -22.9498 -22.9497 -19.9429 -19.9395 -19.7725 -19.7700 -19.7546 -19.7500 -18.1282 -18.1278 -7.7834 -7.7833 -5.2025 -5.1991 -4.6458 -4.6443 -4.2663 -4.2617 -0.2941 -0.2919 0.3892 0.3932 1.6737 1.6803 5.0295 5.0309 8.5938 8.5970 11.0465 11.0482 12.9750 12.9761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2524-0.1130 ( 3467 PWs) bands (ev): -47.8986 -47.8986 -22.9609 -22.9608 -19.9425 -19.9415 -19.7739 -19.7728 -19.7496 -19.7493 -18.1073 -18.1069 -7.8250 -7.8249 -5.1352 -5.1313 -4.5595 -4.5595 -4.3461 -4.3413 -0.2429 -0.2429 0.4897 0.4926 1.5552 1.5610 5.0283 5.0283 8.0940 8.0965 11.4218 11.4238 13.1356 13.1384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0649 ( 3470 PWs) bands (ev): -47.8985 -47.8985 -22.9598 -22.9598 -19.9468 -19.9452 -19.7795 -19.7781 -19.7510 -19.7490 -18.0842 -18.0839 -7.8723 -7.8722 -4.9819 -4.9780 -4.6567 -4.6514 -4.4412 -4.4333 -0.3093 -0.3092 0.6703 0.6721 1.5216 1.5250 4.8994 4.9005 8.0605 8.0625 11.8544 11.8569 13.3585 13.3639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3643 ( 3478 PWs) bands (ev): -47.8978 -47.8978 -22.9336 -22.9336 -19.9461 -19.9448 -19.7791 -19.7788 -19.7513 -19.7498 -18.1033 -18.1033 -7.9120 -7.9119 -5.0894 -5.0859 -4.7854 -4.7854 -4.4403 -4.4363 -0.5189 -0.5186 0.8912 0.8917 1.7369 1.7377 4.6307 4.6316 9.3853 9.3869 11.2908 11.2924 12.9720 12.9747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5422 ( 3483 PWs) bands (ev): -47.8977 -47.8977 -22.9247 -22.9247 -19.9492 -19.9465 -19.7840 -19.7805 -19.7526 -19.7511 -18.1074 -18.1071 -7.8986 -7.8984 -5.1660 -5.1637 -4.7888 -4.7856 -4.4152 -4.4118 -0.5697 -0.5689 0.8750 0.8762 1.7925 1.7932 4.6133 4.6153 10.1609 10.1622 10.8238 10.8260 12.6185 12.6218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7202 ( 3475 PWs) bands (ev): -47.8978 -47.8978 -22.9219 -22.9219 -19.9547 -19.9505 -19.7914 -19.7858 -19.7545 -19.7526 -18.1069 -18.1064 -7.8751 -7.8749 -5.1345 -5.1317 -4.8205 -4.8160 -4.3811 -4.3785 -0.5367 -0.5349 0.7467 0.7494 1.8195 1.8220 4.7415 4.7446 10.2244 10.2255 10.7390 10.7412 12.3815 12.3841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8981 ( 3476 PWs) bands (ev): -47.8981 -47.8981 -22.9300 -22.9300 -19.9524 -19.9466 -19.7871 -19.7816 -19.7549 -19.7514 -18.1218 -18.1211 -7.8380 -7.8377 -5.1279 -5.1244 -4.7905 -4.7853 -4.3165 -4.3149 -0.4143 -0.4115 0.5484 0.5522 1.8079 1.8118 4.9395 4.9425 9.7547 9.7566 10.2998 10.3014 12.8179 12.8208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3786-0.3475 ( 3465 PWs) bands (ev): -47.8984 -47.8984 -22.9442 -22.9442 -19.9427 -19.9385 -19.7731 -19.7699 -19.7529 -19.7484 -18.1436 -18.1431 -7.8064 -7.8062 -5.1961 -5.1942 -4.6713 -4.6688 -4.2509 -4.2487 -0.2667 -0.2640 0.3930 0.3964 1.7511 1.7553 5.0991 5.1010 9.0972 9.0995 10.0804 10.0814 13.1112 13.1135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3786-0.1695 ( 3462 PWs) bands (ev): -47.8986 -47.8986 -22.9530 -22.9530 -19.9389 -19.9382 -19.7693 -19.7687 -19.7483 -19.7479 -18.1397 -18.1394 -7.8176 -7.8175 -5.1964 -5.1942 -4.5997 -4.5996 -4.2594 -4.2565 -0.2071 -0.2071 0.4040 0.4056 1.6792 1.6829 5.1310 5.1310 8.5744 8.5768 10.3711 10.3712 13.1502 13.1515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0084 ( 3461 PWs) bands (ev): -47.8985 -47.8985 -22.9513 -22.9513 -19.9455 -19.9425 -19.7781 -19.7755 -19.7504 -19.7478 -18.1124 -18.1119 -7.8668 -7.8667 -5.0875 -5.0844 -4.6567 -4.6554 -4.3461 -4.3423 -0.2784 -0.2775 0.5789 0.5800 1.6456 1.6481 5.0080 5.0094 8.4445 8.4468 10.9928 10.9941 13.0910 13.0961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1864 ( 3478 PWs) bands (ev): -47.8982 -47.8982 -22.9433 -22.9433 -19.9480 -19.9457 -19.7819 -19.7796 -19.7513 -19.7493 -18.0973 -18.0970 -7.9062 -7.9060 -4.9774 -4.9723 -4.8015 -4.7982 -4.4233 -4.4182 -0.4086 -0.4082 0.7828 0.7829 1.6734 1.6747 4.7956 4.7972 8.7453 8.7474 11.4660 11.4680 13.2000 13.2049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5049-0.4857 ( 3480 PWs) bands (ev): -47.8976 -47.8976 -22.9269 -22.9269 -19.9454 -19.9454 -19.7793 -19.7793 -19.7498 -19.7498 -18.1105 -18.1105 -7.9232 -7.9232 -5.1574 -5.1574 -4.7633 -4.7633 -4.4398 -4.4398 -0.5570 -0.5570 0.9386 0.9386 1.7928 1.7928 4.6084 4.6084 10.1692 10.1692 10.5979 10.5979 12.7175 12.7175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5049-0.3078 ( 3470 PWs) bands (ev): -47.8978 -47.8978 -22.9287 -22.9287 -19.9488 -19.9464 -19.7840 -19.7807 -19.7512 -19.7502 -18.1069 -18.1066 -7.9163 -7.9161 -5.1000 -5.0977 -4.8002 -4.7963 -4.4213 -4.4184 -0.5159 -0.5152 0.8703 0.8714 1.7811 1.7821 4.6891 4.6909 9.6909 9.6924 11.0009 11.0025 12.8061 12.8093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5049-0.1298 ( 3463 PWs) bands (ev): -47.8981 -47.8981 -22.9352 -22.9352 -19.9504 -19.9462 -19.7853 -19.7809 -19.7522 -19.7496 -18.1121 -18.1116 -7.8874 -7.8871 -5.0561 -5.0519 -4.8012 -4.7959 -4.3606 -4.3579 -0.3999 -0.3983 0.6845 0.6864 1.7581 1.7595 4.8885 4.8910 9.2116 9.2135 10.8414 10.8431 12.9396 12.9457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5049 0.0481 ( 3470 PWs) bands (ev): -47.8984 -47.8984 -22.9449 -22.9448 -19.9438 -19.9397 -19.7755 -19.7722 -19.7511 -19.7475 -18.1370 -18.1365 -7.8404 -7.8402 -5.1559 -5.1542 -4.6748 -4.6723 -4.2775 -4.2761 -0.2598 -0.2578 0.4701 0.4721 1.7395 1.7403 5.0903 5.0922 9.0016 9.0034 10.1116 10.1129 13.1860 13.1904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5049-1.1975 ( 3452 PWs) bands (ev): -47.8985 -47.8985 -22.9497 -22.9497 -19.9371 -19.9371 -19.7671 -19.7671 -19.7475 -19.7475 -18.1531 -18.1531 -7.8151 -7.8151 -5.2114 -5.2114 -4.6160 -4.6160 -4.2333 -4.2333 -0.1927 -0.1927 0.3737 0.3737 1.7325 1.7325 5.1748 5.1748 9.0183 9.0183 9.7054 9.7054 13.2361 13.2361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0233 0.0754 ( 3468 PWs) bands (ev): -47.8987 -47.8987 -22.9664 -22.9663 -19.9448 -19.9440 -19.7769 -19.7759 -19.7502 -19.7500 -18.0845 -18.0842 -7.8315 -7.8314 -5.0610 -5.0566 -4.5307 -4.5305 -4.4399 -4.4348 -0.2693 -0.2693 0.5643 0.5675 1.4646 1.4703 4.9581 4.9581 7.8655 7.8675 12.0668 12.0705 13.2841 13.2876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0233 0.2533 ( 3473 PWs) bands (ev): -47.8985 -47.8985 -22.9555 -22.9554 -19.9437 -19.9411 -19.7736 -19.7717 -19.7550 -19.7508 -18.1099 -18.1094 -7.7825 -7.7825 -5.1738 -5.1695 -4.6251 -4.6243 -4.3076 -4.3018 -0.3144 -0.3130 0.4362 0.4401 1.5926 1.5999 4.9577 4.9588 8.3143 8.3174 11.7706 11.7743 13.0080 13.0097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0233 0.4312 ( 3464 PWs) bands (ev): -47.8981 -47.8981 -22.9346 -22.9345 -19.9516 -19.9460 -19.7832 -19.7800 -19.7594 -19.7546 -18.1141 -18.1135 -7.7612 -7.7611 -5.1932 -5.1897 -4.7610 -4.7579 -4.2872 -4.2825 -0.4714 -0.4686 0.4360 0.4406 1.7504 1.7569 4.8856 4.8874 9.1224 9.1257 11.5896 11.5927 12.6141 12.6148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0233 0.6092 ( 3470 PWs) bands (ev): -47.8978 -47.8978 -22.9166 -22.9166 -19.9614 -19.9569 -19.7977 -19.7932 -19.7599 -19.7574 -18.0999 -18.0994 -7.7731 -7.7729 -5.2016 -5.1995 -4.8146 -4.8108 -4.3365 -4.3337 -0.6258 -0.6234 0.5345 0.5381 1.8417 1.8459 4.7783 4.7804 10.0493 10.0518 11.4660 11.4681 12.1252 12.1274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0233-0.6364 ( 3469 PWs) bands (ev): -47.8976 -47.8976 -22.9155 -22.9154 -19.9602 -19.9569 -19.7969 -19.7927 -19.7591 -19.7578 -18.0944 -18.0941 -7.7939 -7.7938 -5.2190 -5.2166 -4.8060 -4.8040 -4.3640 -4.3610 -0.6603 -0.6589 0.6351 0.6366 1.8227 1.8233 4.6691 4.6714 10.2382 10.2402 11.5869 11.5896 12.0528 12.0556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0233-0.4585 ( 3468 PWs) bands (ev): -47.8978 -47.8978 -22.9310 -22.9309 -19.9516 -19.9477 -19.7844 -19.7817 -19.7579 -19.7547 -18.0957 -18.0954 -7.8187 -7.8186 -5.1517 -5.1469 -4.8118 -4.8095 -4.3701 -4.3645 -0.5715 -0.5707 0.6955 0.6964 1.7132 1.7154 4.6209 4.6229 9.3675 9.3699 12.0378 12.0412 12.7075 12.7100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0233-0.2805 ( 3467 PWs) bands (ev): -47.8982 -47.8982 -22.9508 -22.9507 -19.9469 -19.9445 -19.7782 -19.7769 -19.7549 -19.7515 -18.0841 -18.0840 -7.8494 -7.8493 -4.9730 -4.9670 -4.8134 -4.8112 -4.4196 -4.4110 -0.4397 -0.4391 0.7274 0.7288 1.5658 1.5682 4.6897 4.6915 8.4858 8.4881 12.2117 12.2144 13.6683 13.6724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0233-0.1026 ( 3478 PWs) bands (ev): -47.8986 -47.8986 -22.9641 -22.9641 -19.9471 -19.9460 -19.7795 -19.7786 -19.7519 -19.7499 -18.0717 -18.0717 -7.8617 -7.8616 -4.9084 -4.9059 -4.7019 -4.6922 -4.4701 -4.4592 -0.3276 -0.3272 0.6972 0.6982 1.4543 1.4560 4.8449 4.8461 7.9258 7.9275 12.2348 12.2362 13.8315 13.8354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1495 0.1968 ( 3469 PWs) bands (ev): -47.8985 -47.8985 -22.9571 -22.9571 -19.9465 -19.9444 -19.7792 -19.7774 -19.7507 -19.7486 -18.0929 -18.0925 -7.8733 -7.8732 -5.0208 -5.0171 -4.6491 -4.6462 -4.4114 -4.4053 -0.2989 -0.2985 0.6446 0.6463 1.5625 1.5660 4.9344 4.9356 8.1651 8.1673 11.5979 11.6002 13.2033 13.2088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1495 0.3747 ( 3465 PWs) bands (ev): -47.8981 -47.8981 -22.9406 -22.9406 -19.9491 -19.9447 -19.7824 -19.7783 -19.7553 -19.7511 -18.1058 -18.1053 -7.8081 -7.8079 -5.1432 -5.1391 -4.7639 -4.7607 -4.3280 -4.3234 -0.4418 -0.4405 0.5568 0.5587 1.7066 1.7104 4.8347 4.8370 8.9324 8.9353 11.5287 11.5319 13.0602 13.0630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1495 0.5527 ( 3472 PWs) bands (ev): -47.8978 -47.8978 -22.9219 -22.9219 -19.9593 -19.9535 -19.7966 -19.7898 -19.7571 -19.7543 -18.0978 -18.0971 -7.7694 -7.7692 -5.2299 -5.2267 -4.7995 -4.7951 -4.3415 -4.3384 -0.5989 -0.5969 0.5347 0.5364 1.8238 1.8262 4.7478 4.7511 9.9043 9.9072 11.5609 11.5643 12.2272 12.2285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1495 0.7306 ( 3469 PWs) bands (ev): -47.8976 -47.8976 -22.9148 -22.9148 -19.9640 -19.9587 -19.8027 -19.7953 -19.7570 -19.7555 -18.0904 -18.0898 -7.7654 -7.7652 -5.2616 -5.2593 -4.7877 -4.7843 -4.3688 -4.3674 -0.6615 -0.6598 0.5566 0.5573 1.8584 1.8585 4.7023 4.7059 10.5075 10.5104 11.5127 11.5144 11.7658 11.7702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1495-0.5150 ( 3474 PWs) bands (ev): -47.8978 -47.8978 -22.9252 -22.9251 -19.9565 -19.9512 -19.7930 -19.7869 -19.7566 -19.7537 -18.0976 -18.0970 -7.7900 -7.7898 -5.2043 -5.2007 -4.8079 -4.8036 -4.3493 -4.3455 -0.5866 -0.5852 0.5923 0.5931 1.7961 1.7981 4.7144 4.7174 9.7136 9.7163 11.6844 11.6883 12.4129 12.4139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1495-0.3371 ( 3466 PWs) bands (ev): -47.8982 -47.8982 -22.9440 -22.9440 -19.9481 -19.9448 -19.7812 -19.7781 -19.7540 -19.7505 -18.0984 -18.0980 -7.8435 -7.8434 -5.0738 -5.0692 -4.7758 -4.7732 -4.3702 -4.3648 -0.4333 -0.4327 0.6541 0.6553 1.6663 1.6694 4.7908 4.7927 8.7595 8.7621 11.6978 11.7011 13.2536 13.2576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1495-0.1591 ( 3473 PWs) bands (ev): -47.8985 -47.8985 -22.9587 -22.9587 -19.9477 -19.9464 -19.7810 -19.7798 -19.7500 -19.7485 -18.0826 -18.0824 -7.9025 -7.9024 -4.9204 -4.9171 -4.6813 -4.6749 -4.4701 -4.4617 -0.2995 -0.2994 0.7274 0.7283 1.5310 1.5330 4.9085 4.9095 8.0578 8.0595 11.7339 11.7355 13.2628 13.2671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1495 0.0188 ( 3464 PWs) bands (ev): -47.8987 -47.8987 -22.9634 -22.9634 -19.9486 -19.9480 -19.7821 -19.7816 -19.7483 -19.7481 -18.0762 -18.0761 -7.9180 -7.9180 -4.8874 -4.8855 -4.5703 -4.5681 -4.5460 -4.5459 -0.2467 -0.2467 0.7326 0.7332 1.4820 1.4831 4.9791 4.9791 7.8307 7.8311 11.7197 11.7204 13.1574 13.1598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2757 0.3182 ( 3469 PWs) bands (ev): -47.8981 -47.8981 -22.9406 -22.9406 -19.9487 -19.9459 -19.7830 -19.7800 -19.7514 -19.7493 -18.1023 -18.1019 -7.9044 -7.9042 -5.0039 -4.9991 -4.8001 -4.7958 -4.4025 -4.3984 -0.4041 -0.4034 0.7586 0.7591 1.7035 1.7045 4.8288 4.8307 8.8762 8.8783 11.2767 11.2787 13.0614 13.0672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2757 0.4962 ( 3471 PWs) bands (ev): -47.8978 -47.8978 -22.9260 -22.9260 -19.9548 -19.9496 -19.7919 -19.7852 -19.7540 -19.7515 -18.1008 -18.1002 -7.8272 -7.8269 -5.1764 -5.1727 -4.8176 -4.8124 -4.3643 -4.3608 -0.5587 -0.5573 0.6605 0.6612 1.8074 1.8080 4.7196 4.7230 9.8115 9.8138 11.2789 11.2821 12.5942 12.5965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2757 0.6741 ( 3478 PWs) bands (ev): -47.8976 -47.8976 -22.9168 -22.9168 -19.9628 -19.9565 -19.8022 -19.7934 -19.7549 -19.7531 -18.0919 -18.0911 -7.7800 -7.7797 -5.2645 -5.2618 -4.7827 -4.7786 -4.3791 -4.3769 -0.6333 -0.6312 0.5778 0.5787 1.8610 1.8613 4.6958 4.7001 10.6876 10.6905 11.1912 11.1943 11.8178 11.8192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2757 0.8521 ( 3476 PWs) bands (ev): -47.8978 -47.8978 -22.9215 -22.9215 -19.9599 -19.9533 -19.7983 -19.7899 -19.7552 -19.7524 -18.0993 -18.0985 -7.7762 -7.7759 -5.2422 -5.2390 -4.7905 -4.7856 -4.3490 -4.3468 -0.5774 -0.5751 0.5316 0.5331 1.8439 1.8450 4.7626 4.7667 10.1874 10.1900 11.1078 11.1108 12.2276 12.2288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2757-0.3936 ( 3471 PWs) bands (ev): -47.8981 -47.8981 -22.9365 -22.9365 -19.9500 -19.9450 -19.7847 -19.7793 -19.7537 -19.7499 -18.1140 -18.1133 -7.8227 -7.8225 -5.1483 -5.1446 -4.7747 -4.7701 -4.3185 -4.3154 -0.4232 -0.4213 0.5537 0.5552 1.7609 1.7623 4.8881 4.8911 9.2249 9.2274 10.9266 10.9286 13.1256 13.1290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2757-0.2156 ( 3461 PWs) bands (ev): -47.8984 -47.8984 -22.9499 -22.9499 -19.9473 -19.9442 -19.7806 -19.7780 -19.7495 -19.7477 -18.1083 -18.1079 -7.9063 -7.9061 -5.0253 -5.0223 -4.6694 -4.6681 -4.3822 -4.3786 -0.2667 -0.2659 0.6569 0.6575 1.6477 1.6489 5.0132 5.0145 8.4286 8.4306 10.9537 10.9547 12.9225 12.9280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2757-0.0377 ( 3454 PWs) bands (ev): -47.8986 -47.8986 -22.9547 -22.9547 -19.9507 -19.9491 -19.7847 -19.7832 -19.7475 -19.7471 -18.0907 -18.0904 -7.9726 -7.9725 -4.8808 -4.8786 -4.5884 -4.5883 -4.5233 -4.5210 -0.2025 -0.2025 0.7817 0.7818 1.5723 1.5727 5.0611 5.0611 8.0420 8.0427 11.1796 11.1803 12.5363 12.5394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2757 0.1403 ( 3468 PWs) bands (ev): -47.8985 -47.8985 -22.9512 -22.9512 -19.9500 -19.9492 -19.7842 -19.7835 -19.7485 -19.7479 -18.0902 -18.0901 -7.9700 -7.9699 -4.8391 -4.8375 -4.7130 -4.7079 -4.5007 -4.4944 -0.2605 -0.2602 0.8227 0.8228 1.5988 1.5995 4.9770 4.9777 8.2138 8.2152 11.3022 11.3027 12.6196 12.6215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4019 0.4396 ( 3478 PWs) bands (ev): -47.8978 -47.8978 -22.9265 -22.9264 -19.9507 -19.9476 -19.7864 -19.7822 -19.7522 -19.7508 -18.1074 -18.1070 -7.9069 -7.9067 -5.1086 -5.1061 -4.8107 -4.8062 -4.4069 -4.4040 -0.5195 -0.5184 0.8374 0.8390 1.7948 1.7962 4.7083 4.7106 9.8466 9.8479 10.9196 10.9215 12.6644 12.6674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4019 0.6176 ( 3473 PWs) bands (ev): -47.8976 -47.8976 -22.9202 -22.9202 -19.9572 -19.9519 -19.7956 -19.7880 -19.7537 -19.7520 -18.0979 -18.0973 -7.8290 -7.8288 -5.2139 -5.2112 -4.8098 -4.8050 -4.3825 -4.3791 -0.6093 -0.6079 0.6946 0.6958 1.8394 1.8401 4.6684 4.6721 10.5387 10.5399 10.8479 10.8517 12.3397 12.3437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4019 0.7955 ( 3476 PWs) bands (ev): -47.8978 -47.8978 -22.9222 -22.9222 -19.9591 -19.9526 -19.7976 -19.7892 -19.7547 -19.7519 -18.0998 -18.0990 -7.7858 -7.7856 -5.2331 -5.2298 -4.7949 -4.7898 -4.3515 -4.3492 -0.5711 -0.5688 0.5522 0.5535 1.8412 1.8418 4.7581 4.7623 10.1698 10.1722 11.0727 11.0758 12.2808 12.2819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4019 0.9735 ( 3475 PWs) bands (ev): -47.8981 -47.8981 -22.9328 -22.9328 -19.9512 -19.9452 -19.7862 -19.7799 -19.7544 -19.7502 -18.1217 -18.1209 -7.7983 -7.7981 -5.1909 -5.1877 -4.7694 -4.7644 -4.2947 -4.2932 -0.4229 -0.4201 0.4786 0.4811 1.8035 1.8050 4.9303 4.9337 9.6860 9.6880 10.3552 10.3570 13.0624 13.0636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4019-0.2721 ( 3472 PWs) bands (ev): -47.8984 -47.8984 -22.9430 -22.9430 -19.9459 -19.9412 -19.7781 -19.7745 -19.7508 -19.7480 -18.1340 -18.1334 -7.8732 -7.8730 -5.1074 -5.1056 -4.6851 -4.6825 -4.3028 -4.3018 -0.2496 -0.2477 0.5279 0.5305 1.7419 1.7443 5.0967 5.0985 8.9990 9.0006 10.1097 10.1111 13.0150 13.0203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4019-0.0942 ( 3444 PWs) bands (ev): -47.8985 -47.8985 -22.9454 -22.9453 -19.9502 -19.9456 -19.7838 -19.7798 -19.7484 -19.7474 -18.1195 -18.1189 -7.9691 -7.9689 -4.9729 -4.9716 -4.6279 -4.6279 -4.4001 -4.3989 -0.1640 -0.1640 0.6944 0.6969 1.6839 1.6865 5.1593 5.1593 8.5126 8.5137 10.3566 10.3573 12.4885 12.4934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4019 0.0838 ( 3458 PWs) bands (ev): -47.8984 -47.8984 -22.9412 -22.9411 -19.9532 -19.9511 -19.7876 -19.7859 -19.7492 -19.7487 -18.1036 -18.1034 -8.0172 -8.0170 -4.8306 -4.8283 -4.7214 -4.7195 -4.4868 -4.4842 -0.2176 -0.2169 0.8733 0.8749 1.6686 1.6702 5.0614 5.0620 8.5231 8.5242 10.8386 10.8390 12.1050 12.1077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4019 0.2617 ( 3475 PWs) bands (ev): -47.8981 -47.8981 -22.9345 -22.9345 -19.9500 -19.9491 -19.7847 -19.7839 -19.7505 -19.7501 -18.1056 -18.1055 -7.9866 -7.9864 -4.9292 -4.9269 -4.7754 -4.7735 -4.4711 -4.4691 -0.3605 -0.3597 0.9212 0.9221 1.7215 1.7226 4.8669 4.8674 9.0300 9.0314 11.0253 11.0258 12.4251 12.4277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4816-0.4104 ( 3478 PWs) bands (ev): -47.8976 -47.8976 -22.9232 -22.9231 -19.9512 -19.9479 -19.7864 -19.7822 -19.7541 -19.7523 -18.1052 -18.1048 -7.8810 -7.8808 -5.1739 -5.1711 -4.7980 -4.7946 -4.4023 -4.3985 -0.5807 -0.5796 0.8314 0.8329 1.7942 1.7950 4.6190 4.6214 10.1684 10.1699 10.9719 10.9742 12.5153 12.5186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4816-0.2324 ( 3471 PWs) bands (ev): -47.8978 -47.8978 -22.9268 -22.9268 -19.9547 -19.9497 -19.7911 -19.7850 -19.7553 -19.7525 -18.0988 -18.0983 -7.8130 -7.8128 -5.1827 -5.1789 -4.8142 -4.8095 -4.3597 -4.3557 -0.5707 -0.5694 0.6425 0.6429 1.7899 1.7913 4.7030 4.7061 9.6778 9.6803 11.5496 11.5531 12.5796 12.5813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4816-0.0545 ( 3467 PWs) bands (ev): -47.8981 -47.8981 -22.9349 -22.9349 -19.9507 -19.9451 -19.7847 -19.7793 -19.7559 -19.7513 -18.1171 -18.1164 -7.7836 -7.7834 -5.1950 -5.1916 -4.7628 -4.7585 -4.2938 -4.2905 -0.4404 -0.4379 0.4680 0.4709 1.7730 1.7768 4.9027 4.9056 9.3010 9.3039 10.9612 10.9633 12.9353 12.9362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1235 ( 3469 PWs) bands (ev): -47.8984 -47.8984 -22.9420 -22.9419 -19.9442 -19.9390 -19.7744 -19.7710 -19.7534 -19.7494 -18.1445 -18.1439 -7.8203 -7.8201 -5.1704 -5.1684 -4.6793 -4.6768 -4.2608 -4.2583 -0.2610 -0.2582 0.4051 0.4095 1.7625 1.7681 5.1108 5.1125 9.1546 9.1569 10.0577 10.0586 12.9236 12.9265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4816-1.1222 ( 3457 PWs) bands (ev): -47.8985 -47.8985 -22.9408 -22.9407 -19.9471 -19.9405 -19.7791 -19.7734 -19.7504 -19.7489 -18.1457 -18.1452 -7.9123 -7.9121 -5.0615 -5.0608 -4.6444 -4.6444 -4.3151 -4.3136 -0.1523 -0.1523 0.5146 0.5191 1.7605 1.7670 5.2141 5.2142 9.1220 9.1224 9.6789 9.6808 12.6275 12.6321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4816-0.9442 ( 3460 PWs) bands (ev): -47.8983 -47.8983 -22.9329 -22.9328 -19.9542 -19.9487 -19.7881 -19.7834 -19.7521 -19.7507 -18.1252 -18.1247 -7.9951 -7.9948 -4.9123 -4.9099 -4.7304 -4.7271 -4.4054 -4.4046 -0.1982 -0.1966 0.7573 0.7621 1.7517 1.7576 5.1374 5.1386 9.0925 9.0935 10.1304 10.1318 12.2627 12.2679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4816-0.7663 ( 3464 PWs) bands (ev): -47.8980 -47.8980 -22.9259 -22.9258 -19.9534 -19.9514 -19.7880 -19.7864 -19.7538 -19.7521 -18.1140 -18.1138 -8.0113 -8.0110 -4.9429 -4.9414 -4.7615 -4.7592 -4.4606 -4.4594 -0.3312 -0.3298 0.9463 0.9489 1.7483 1.7510 4.9208 4.9218 9.4418 9.4426 10.7286 10.7298 12.0565 12.0601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4816-0.5883 ( 3478 PWs) bands (ev): -47.8977 -47.8977 -22.9231 -22.9230 -19.9495 -19.9478 -19.7832 -19.7822 -19.7539 -19.7520 -18.1136 -18.1135 -7.9598 -7.9595 -5.1032 -5.1018 -4.7497 -4.7487 -4.4448 -4.4427 -0.4789 -0.4776 0.9565 0.9579 1.7738 1.7748 4.7053 4.7063 10.0721 10.0725 10.7235 10.7249 12.4871 12.4892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3554-0.2889 ( 3473 PWs) bands (ev): -47.8978 -47.8978 -22.9326 -22.9325 -19.9500 -19.9464 -19.7827 -19.7799 -19.7565 -19.7534 -18.0969 -18.0966 -7.8414 -7.8413 -5.1307 -5.1257 -4.8126 -4.8101 -4.3857 -4.3799 -0.5552 -0.5544 0.7465 0.7473 1.7073 1.7090 4.6089 4.6108 9.3321 9.3343 11.8811 11.8842 12.8342 12.8373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3554-0.1110 ( 3465 PWs) bands (ev): -47.8982 -47.8982 -22.9418 -22.9417 -19.9492 -19.9449 -19.7812 -19.7780 -19.7572 -19.7526 -18.1029 -18.1024 -7.7879 -7.7878 -5.1548 -5.1506 -4.7556 -4.7533 -4.3235 -4.3181 -0.4567 -0.4554 0.5298 0.5325 1.6823 1.6874 4.8125 4.8145 8.8496 8.8527 11.8719 11.8763 12.9653 12.9681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0669 ( 3465 PWs) bands (ev): -47.8985 -47.8985 -22.9475 -22.9474 -19.9434 -19.9391 -19.7720 -19.7695 -19.7560 -19.7510 -18.1335 -18.1331 -7.7757 -7.7756 -5.2077 -5.2042 -4.6516 -4.6501 -4.2550 -4.2502 -0.2928 -0.2900 0.3552 0.3602 1.6944 1.7021 5.0476 5.0488 8.6682 8.6714 11.0394 11.0412 12.7762 12.7780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2449 ( 3453 PWs) bands (ev): -47.8985 -47.8985 -22.9438 -22.9437 -19.9434 -19.9370 -19.7727 -19.7674 -19.7522 -19.7509 -18.1540 -18.1537 -7.8300 -7.8298 -5.1532 -5.1504 -4.6285 -4.6285 -4.2597 -4.2555 -0.1732 -0.1732 0.3426 0.3478 1.7485 1.7577 5.1900 5.1901 8.8433 8.8460 10.3152 10.3162 12.4144 12.4172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3554-1.0007 ( 3459 PWs) bands (ev): -47.8983 -47.8983 -22.9312 -22.9311 -19.9520 -19.9442 -19.7842 -19.7779 -19.7550 -19.7530 -18.1422 -18.1416 -7.9169 -7.9166 -5.0112 -5.0086 -4.7204 -4.7175 -4.3371 -4.3338 -0.2191 -0.2160 0.5469 0.5537 1.8003 1.8093 5.1612 5.1623 9.3804 9.3821 10.0233 10.0248 12.1822 12.1853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3554-0.8228 ( 3465 PWs) bands (ev): -47.8980 -47.8980 -22.9198 -22.9196 -19.9566 -19.9521 -19.7906 -19.7871 -19.7578 -19.7551 -18.1224 -18.1220 -7.9701 -7.9697 -4.9658 -4.9634 -4.7988 -4.7952 -4.4095 -4.4068 -0.3487 -0.3460 0.8089 0.8147 1.7973 1.8039 4.9637 4.9654 10.0690 10.0700 10.2653 10.2671 12.0869 12.0913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3554-0.6448 ( 3466 PWs) bands (ev): -47.8977 -47.8977 -22.9178 -22.9177 -19.9523 -19.9498 -19.7855 -19.7839 -19.7580 -19.7549 -18.1159 -18.1157 -7.9597 -7.9592 -5.1127 -5.1099 -4.7444 -4.7436 -4.4325 -4.4289 -0.4679 -0.4660 0.9436 0.9462 1.7645 1.7667 4.7122 4.7136 10.4343 10.4350 10.7156 10.7177 12.1149 12.1176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3554-0.4669 ( 3474 PWs) bands (ev): -47.8976 -47.8976 -22.9238 -22.9237 -19.9488 -19.9460 -19.7802 -19.7794 -19.7564 -19.7534 -18.1093 -18.1093 -7.9058 -7.9056 -5.1708 -5.1667 -4.7639 -4.7632 -4.4165 -4.4114 -0.5483 -0.5468 0.9030 0.9046 1.7394 1.7397 4.5636 4.5651 9.9873 9.9881 11.2639 11.2656 12.4351 12.4376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2291-0.1675 ( 3471 PWs) bands (ev): -47.8982 -47.8982 -22.9492 -22.9491 -19.9477 -19.9446 -19.7782 -19.7766 -19.7574 -19.7531 -18.0873 -18.0871 -7.8098 -7.8097 -5.0647 -5.0593 -4.7716 -4.7698 -4.3791 -4.3713 -0.4550 -0.4547 0.6357 0.6379 1.5769 1.5814 4.7058 4.7075 8.5487 8.5514 12.4387 12.4438 13.4346 13.4389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2291 0.0104 ( 3470 PWs) bands (ev): -47.8985 -47.8985 -22.9563 -22.9562 -19.9439 -19.9411 -19.7730 -19.7714 -19.7562 -19.7518 -18.1077 -18.1074 -7.7682 -7.7681 -5.1817 -5.1771 -4.6193 -4.6183 -4.3061 -4.2998 -0.3224 -0.3209 0.4148 0.4193 1.5765 1.5846 4.9432 4.9442 8.2770 8.2802 12.1139 12.1196 12.8655 12.8671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2291 0.1884 ( 3467 PWs) bands (ev): -47.8986 -47.8986 -22.9526 -22.9525 -19.9412 -19.9371 -19.7690 -19.7657 -19.7531 -19.7525 -18.1393 -18.1392 -7.7667 -7.7666 -5.2201 -5.2159 -4.5889 -4.5888 -4.2448 -4.2389 -0.2155 -0.2155 0.2793 0.2843 1.6546 1.6646 5.1035 5.1035 8.4144 8.4177 11.4044 11.4072 12.3347 12.3366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2291 0.3663 ( 3465 PWs) bands (ev): -47.8984 -47.8984 -22.9372 -22.9371 -19.9480 -19.9406 -19.7771 -19.7721 -19.7573 -19.7543 -18.1447 -18.1442 -7.8204 -7.8202 -5.1271 -5.1236 -4.6882 -4.6863 -4.2761 -4.2708 -0.2672 -0.2629 0.3711 0.3786 1.7694 1.7795 5.1186 5.1191 8.9368 8.9398 10.9953 10.9974 11.9526 11.9551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2291-0.8793 ( 3476 PWs) bands (ev): -47.8980 -47.8980 -22.9198 -22.9197 -19.9572 -19.9511 -19.7903 -19.7860 -19.7605 -19.7573 -18.1258 -18.1252 -7.8840 -7.8837 -5.0267 -5.0249 -4.8131 -4.8089 -4.3542 -4.3499 -0.4124 -0.4084 0.6092 0.6164 1.8301 1.8385 4.9780 4.9790 9.7424 9.7444 10.9546 10.9569 11.7965 11.7989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2291-0.7014 ( 3469 PWs) bands (ev): -47.8977 -47.8977 -22.9138 -22.9136 -19.9564 -19.9540 -19.7903 -19.7885 -19.7612 -19.7580 -18.1127 -18.1125 -7.9088 -7.9084 -5.1198 -5.1172 -4.7783 -4.7768 -4.4000 -4.3959 -0.5182 -0.5156 0.8103 0.8150 1.7961 1.8007 4.7415 4.7430 10.4044 10.4059 11.1700 11.1732 11.7785 11.7802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2291-0.5234 ( 3477 PWs) bands (ev): -47.8976 -47.8976 -22.9219 -22.9217 -19.9507 -19.9472 -19.7813 -19.7805 -19.7593 -19.7558 -18.1079 -18.1078 -7.8915 -7.8912 -5.1773 -5.1726 -4.7672 -4.7666 -4.4025 -4.3967 -0.5523 -0.5505 0.8711 0.8731 1.7208 1.7213 4.5502 4.5520 9.9679 9.9688 11.6786 11.6801 12.1664 12.1694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2291-0.3455 ( 3469 PWs) bands (ev): -47.8978 -47.8978 -22.9362 -22.9361 -19.9477 -19.9444 -19.7774 -19.7767 -19.7576 -19.7539 -18.0951 -18.0951 -7.8547 -7.8546 -5.1003 -5.0939 -4.8103 -4.8099 -4.4023 -4.3946 -0.5343 -0.5330 0.8037 0.8053 1.6401 1.6411 4.5341 4.5360 9.1691 9.1708 12.1446 12.1475 12.8674 12.8717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1029-0.0461 ( 3476 PWs) bands (ev): -47.8986 -47.8986 -22.9631 -22.9631 -19.9456 -19.9438 -19.7765 -19.7752 -19.7542 -19.7512 -18.0822 -18.0819 -7.8051 -7.8050 -5.0666 -5.0617 -4.6260 -4.6203 -4.4025 -4.3936 -0.3357 -0.3356 0.5614 0.5649 1.4744 1.4805 4.8594 4.8606 8.0159 8.0184 12.5374 12.5440 13.3282 13.3318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1029 0.1319 ( 3482 PWs) bands (ev): -47.8987 -47.8987 -22.9619 -22.9618 -19.9414 -19.9403 -19.7705 -19.7699 -19.7522 -19.7522 -18.1106 -18.1103 -7.7659 -7.7658 -5.1975 -5.1927 -4.5480 -4.5479 -4.3065 -4.3004 -0.2558 -0.2558 0.3706 0.3752 1.5376 1.5465 5.0083 5.0084 8.0819 8.0849 12.1224 12.1286 12.7296 12.7304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1029 0.3098 ( 3470 PWs) bands (ev): -47.8985 -47.8985 -22.9473 -22.9471 -19.9445 -19.9395 -19.7718 -19.7695 -19.7583 -19.7533 -18.1313 -18.1309 -7.7606 -7.7605 -5.2067 -5.2026 -4.6473 -4.6464 -4.2548 -4.2489 -0.3045 -0.3011 0.3236 0.3298 1.6798 1.6893 5.0339 5.0344 8.5838 8.5872 11.7058 11.7098 12.2644 12.2657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1029 0.4878 ( 3477 PWs) bands (ev): -47.8981 -47.8981 -22.9260 -22.9258 -19.9550 -19.9487 -19.7868 -19.7835 -19.7611 -19.7572 -18.1223 -18.1217 -7.7962 -7.7960 -5.1291 -5.1264 -4.7917 -4.7883 -4.2999 -4.2951 -0.4684 -0.4643 0.4616 0.4684 1.8079 1.8162 4.9482 4.9486 9.3896 9.3925 11.5350 11.5380 11.9593 11.9615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1029-0.7579 ( 3471 PWs) bands (ev): -47.8977 -47.8977 -22.9133 -22.9131 -19.9599 -19.9574 -19.7948 -19.7931 -19.7616 -19.7590 -18.1061 -18.1057 -7.8328 -7.8326 -5.1434 -5.1424 -4.8159 -4.8133 -4.3616 -4.3580 -0.5949 -0.5921 0.6462 0.6511 1.8349 1.8399 4.7765 4.7775 10.2135 10.2147 11.4437 11.4482 11.8439 11.8458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1029-0.5799 ( 3465 PWs) bands (ev): -47.8976 -47.8976 -22.9185 -22.9183 -19.9548 -19.9519 -19.7877 -19.7866 -19.7603 -19.7580 -18.1016 -18.1015 -7.8461 -7.8459 -5.1897 -5.1859 -4.7901 -4.7896 -4.3808 -4.3759 -0.6079 -0.6062 0.7618 0.7640 1.7618 1.7627 4.5999 4.6015 10.0567 10.0583 11.8350 11.8375 12.0120 12.0124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1029-0.4020 ( 3473 PWs) bands (ev): -47.8978 -47.8978 -22.9356 -22.9355 -19.9484 -19.9450 -19.7781 -19.7775 -19.7583 -19.7545 -18.0946 -18.0946 -7.8454 -7.8453 -5.1092 -5.1029 -4.8109 -4.8104 -4.3947 -4.3871 -0.5411 -0.5398 0.7822 0.7837 1.6425 1.6439 4.5392 4.5412 9.1842 9.1860 12.2229 12.2260 12.8264 12.8307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1029-0.2240 ( 3472 PWs) bands (ev): -47.8982 -47.8982 -22.9529 -22.9528 -19.9468 -19.9443 -19.7773 -19.7760 -19.7562 -19.7526 -18.0795 -18.0795 -7.8357 -7.8357 -4.9412 -4.9341 -4.8445 -4.8419 -4.4199 -4.4100 -0.4456 -0.4447 0.7231 0.7244 1.5242 1.5259 4.6527 4.6546 8.4188 8.4210 12.4717 12.4737 13.7826 13.7856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0466 0.1507 ( 3462 PWs) bands (ev): -47.8986 -47.8986 -22.9553 -22.9553 -19.9400 -19.9392 -19.7707 -19.7699 -19.7487 -19.7484 -18.1302 -18.1298 -7.8196 -7.8195 -5.1823 -5.1794 -4.5880 -4.5880 -4.2807 -4.2770 -0.2174 -0.2174 0.4273 0.4294 1.6428 1.6474 5.1005 5.1005 8.3981 8.4007 10.7096 10.7100 13.1210 13.1228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0466 0.3287 ( 3458 PWs) bands (ev): -47.8984 -47.8984 -22.9455 -22.9454 -19.9426 -19.9386 -19.7726 -19.7696 -19.7535 -19.7489 -18.1407 -18.1402 -7.7965 -7.7964 -5.2032 -5.2008 -4.6648 -4.6625 -4.2507 -4.2476 -0.2743 -0.2717 0.3822 0.3859 1.7339 1.7391 5.0836 5.0852 8.9275 8.9302 10.3650 10.3660 13.0515 13.0533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0466 0.5066 ( 3475 PWs) bands (ev): -47.8981 -47.8981 -22.9296 -22.9295 -19.9527 -19.9466 -19.7870 -19.7816 -19.7559 -19.7521 -18.1228 -18.1220 -7.8189 -7.8187 -5.1479 -5.1446 -4.7848 -4.7798 -4.3064 -4.3042 -0.4252 -0.4220 0.5082 0.5125 1.8116 1.8163 4.9433 4.9462 9.7259 9.7283 10.3944 10.3959 12.7566 12.7587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0466 0.6845 ( 3471 PWs) bands (ev): -47.8978 -47.8978 -22.9199 -22.9199 -19.9567 -19.9522 -19.7936 -19.7877 -19.7557 -19.7536 -18.1060 -18.1055 -7.8546 -7.8544 -5.1503 -5.1476 -4.8195 -4.8152 -4.3710 -4.3687 -0.5509 -0.5488 0.6958 0.6989 1.8300 1.8330 4.7551 4.7583 10.4162 10.4175 10.6541 10.6560 12.2768 12.2791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0466-0.5611 ( 3478 PWs) bands (ev): -47.8976 -47.8976 -22.9232 -22.9231 -19.9512 -19.9479 -19.7864 -19.7822 -19.7541 -19.7523 -18.1052 -18.1048 -7.8810 -7.8808 -5.1739 -5.1711 -4.7980 -4.7946 -4.4023 -4.3985 -0.5807 -0.5796 0.8314 0.8329 1.7942 1.7950 4.6190 4.6214 10.1684 10.1699 10.9719 10.9742 12.5153 12.5186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0466-0.3831 ( 3483 PWs) bands (ev): -47.8978 -47.8978 -22.9342 -22.9342 -19.9465 -19.9447 -19.7793 -19.7783 -19.7522 -19.7503 -18.1017 -18.1016 -7.8999 -7.8998 -5.0916 -5.0875 -4.7937 -4.7924 -4.4321 -4.4273 -0.5240 -0.5235 0.8703 0.8710 1.7237 1.7245 4.6161 4.6173 9.3374 9.3391 11.4187 11.4206 12.9827 12.9859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0466-0.2052 ( 3468 PWs) bands (ev): -47.8982 -47.8982 -22.9458 -22.9458 -19.9472 -19.9455 -19.7806 -19.7791 -19.7515 -19.7495 -18.0927 -18.0926 -7.9031 -7.9030 -4.9512 -4.9456 -4.8091 -4.8068 -4.4392 -4.4330 -0.4139 -0.4137 0.7959 0.7963 1.6436 1.6450 4.7634 4.7648 8.6409 8.6430 11.6341 11.6359 13.3928 13.3966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0466-0.0272 ( 3464 PWs) bands (ev): -47.8985 -47.8985 -22.9542 -22.9542 -19.9460 -19.9435 -19.7787 -19.7765 -19.7505 -19.7482 -18.1025 -18.1021 -7.8714 -7.8713 -5.0563 -5.0529 -4.6505 -4.6491 -4.3780 -4.3732 -0.2883 -0.2877 0.6136 0.6150 1.6046 1.6078 4.9715 4.9727 8.2936 8.2959 11.3050 11.3068 13.1173 13.1226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1728 0.2721 ( 3461 PWs) bands (ev): -47.8984 -47.8984 -22.9465 -22.9465 -19.9443 -19.9405 -19.7764 -19.7733 -19.7507 -19.7475 -18.1303 -18.1297 -7.8508 -7.8507 -5.1368 -5.1346 -4.6706 -4.6683 -4.2953 -4.2932 -0.2635 -0.2619 0.5054 0.5068 1.7154 1.7161 5.0695 5.0712 8.8051 8.8073 10.3792 10.3803 13.1485 13.1532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1728 0.4501 ( 3470 PWs) bands (ev): -47.8981 -47.8981 -22.9335 -22.9335 -19.9509 -19.9449 -19.7859 -19.7796 -19.7544 -19.7500 -18.1209 -18.1202 -7.7936 -7.7934 -5.1972 -5.1940 -4.7664 -4.7614 -4.2931 -4.2913 -0.4248 -0.4221 0.4732 0.4755 1.7985 1.7996 4.9251 4.9284 9.5985 9.6007 10.4620 10.4638 13.0957 13.0967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1728 0.6280 ( 3475 PWs) bands (ev): -47.8978 -47.8978 -22.9214 -22.9214 -19.9594 -19.9529 -19.7978 -19.7895 -19.7547 -19.7520 -18.1006 -18.0998 -7.7908 -7.7905 -5.2279 -5.2246 -4.7968 -4.7918 -4.3527 -4.3507 -0.5695 -0.5671 0.5586 0.5603 1.8458 1.8469 4.7637 4.7678 10.3085 10.3108 10.8950 10.8977 12.2683 12.2697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1728 0.8060 ( 3473 PWs) bands (ev): -47.8976 -47.8976 -22.9202 -22.9202 -19.9572 -19.9519 -19.7956 -19.7880 -19.7537 -19.7520 -18.0979 -18.0973 -7.8290 -7.8288 -5.2139 -5.2112 -4.8098 -4.8050 -4.3825 -4.3791 -0.6093 -0.6079 0.6946 0.6958 1.8394 1.8401 4.6684 4.6721 10.5387 10.5399 10.8479 10.8517 12.3397 12.3437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1728-0.4396 ( 3478 PWs) bands (ev): -47.8978 -47.8978 -22.9290 -22.9290 -19.9500 -19.9468 -19.7855 -19.7812 -19.7519 -19.7503 -18.1047 -18.1043 -7.8926 -7.8925 -5.1118 -5.1085 -4.8155 -4.8108 -4.4040 -4.4005 -0.5287 -0.5279 0.8179 0.8188 1.7823 1.7830 4.6883 4.6906 9.6580 9.6598 11.1191 11.1211 12.8428 12.8470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1728-0.2617 ( 3480 PWs) bands (ev): -47.8981 -47.8981 -22.9398 -22.9398 -19.9484 -19.9476 -19.7828 -19.7820 -19.7500 -19.7493 -18.0999 -18.0998 -7.9580 -7.9578 -4.9243 -4.9204 -4.7950 -4.7930 -4.4662 -4.4623 -0.3830 -0.3825 0.8803 0.8807 1.6946 1.6955 4.8243 4.8251 8.8303 8.8320 11.2441 11.2448 12.7939 12.7963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1728-0.0838 ( 3460 PWs) bands (ev): -47.8984 -47.8984 -22.9480 -22.9479 -19.9508 -19.9491 -19.7850 -19.7836 -19.7486 -19.7479 -18.0964 -18.0962 -7.9806 -7.9804 -4.8626 -4.8602 -4.7043 -4.7017 -4.4830 -4.4785 -0.2472 -0.2467 0.8236 0.8242 1.6290 1.6297 5.0085 5.0092 8.3248 8.3262 11.1052 11.1060 12.4689 12.4720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1728 0.0942 ( 3453 PWs) bands (ev): -47.8986 -47.8986 -22.9514 -22.9513 -19.9478 -19.9443 -19.7811 -19.7780 -19.7478 -19.7469 -18.1130 -18.1126 -7.9342 -7.9341 -5.0126 -5.0105 -4.6046 -4.6046 -4.3945 -4.3920 -0.1910 -0.1910 0.6559 0.6567 1.6412 1.6413 5.1125 5.1125 8.3157 8.3172 10.6622 10.6623 12.7268 12.7318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2990 0.3936 ( 3468 PWs) bands (ev): -47.8981 -47.8981 -22.9312 -22.9311 -19.9519 -19.9465 -19.7868 -19.7815 -19.7538 -19.7507 -18.1196 -18.1189 -7.8564 -7.8562 -5.1055 -5.1019 -4.7956 -4.7903 -4.3286 -4.3270 -0.4063 -0.4039 0.5932 0.5964 1.7971 1.8002 4.9288 4.9318 9.6095 9.6112 10.4145 10.4162 12.8723 12.8762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2990 0.5715 ( 3472 PWs) bands (ev): -47.8978 -47.8978 -22.9208 -22.9207 -19.9601 -19.9535 -19.7986 -19.7902 -19.7552 -19.7525 -18.1001 -18.0993 -7.7812 -7.7809 -5.2368 -5.2336 -4.7925 -4.7876 -4.3502 -4.3484 -0.5759 -0.5735 0.5380 0.5398 1.8486 1.8501 4.7682 4.7723 10.3269 10.3295 10.9247 10.9272 12.2220 12.2233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2990 0.7495 ( 3478 PWs) bands (ev): -47.8976 -47.8976 -22.9168 -22.9168 -19.9628 -19.9565 -19.8022 -19.7934 -19.7549 -19.7531 -18.0919 -18.0911 -7.7800 -7.7797 -5.2645 -5.2618 -4.7827 -4.7786 -4.3791 -4.3769 -0.6333 -0.6312 0.5778 0.5787 1.8610 1.8613 4.6958 4.7001 10.6876 10.6905 11.1912 11.1943 11.8178 11.8192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2990 0.9274 ( 3476 PWs) bands (ev): -47.8978 -47.8978 -22.9224 -22.9224 -19.9559 -19.9509 -19.7932 -19.7866 -19.7542 -19.7521 -18.1046 -18.1040 -7.8487 -7.8485 -5.1592 -5.1561 -4.8212 -4.8163 -4.3696 -4.3670 -0.5485 -0.5467 0.6884 0.6906 1.8275 1.8295 4.7464 4.7499 10.1910 10.1925 10.8171 10.8196 12.4065 12.4088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2990-0.3182 ( 3472 PWs) bands (ev): -47.8981 -47.8981 -22.9313 -22.9313 -19.9518 -19.9485 -19.7865 -19.7835 -19.7521 -19.7506 -18.1122 -18.1118 -7.9566 -7.9563 -4.9668 -4.9624 -4.8107 -4.8052 -4.4130 -4.4111 -0.3678 -0.3664 0.8264 0.8291 1.7563 1.7591 4.9012 4.9031 9.2787 9.2800 10.7620 10.7632 12.5168 12.5225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2990-0.1403 ( 3457 PWs) bands (ev): -47.8984 -47.8984 -22.9374 -22.9374 -19.9547 -19.9535 -19.7892 -19.7882 -19.7499 -19.7494 -18.1049 -18.1048 -8.0437 -8.0435 -4.7821 -4.7796 -4.7387 -4.7363 -4.5095 -4.5074 -0.2000 -0.1993 0.9264 0.9276 1.6772 1.6785 5.0847 5.0851 8.6097 8.6107 10.8009 10.8013 11.8324 11.8340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2990 0.0377 ( 3450 PWs) bands (ev): -47.8985 -47.8985 -22.9402 -22.9402 -19.9561 -19.9535 -19.7903 -19.7880 -19.7490 -19.7486 -18.1061 -18.1059 -8.0509 -8.0508 -4.8110 -4.8101 -4.6445 -4.6445 -4.5151 -4.5143 -0.1375 -0.1375 0.8869 0.8889 1.6617 1.6640 5.1735 5.1735 8.4323 8.4327 10.6237 10.6238 11.8012 11.8033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2990 0.2156 ( 3457 PWs) bands (ev): -47.8984 -47.8984 -22.9389 -22.9388 -19.9516 -19.9469 -19.7854 -19.7816 -19.7504 -19.7490 -18.1201 -18.1196 -7.9703 -7.9700 -4.9509 -4.9486 -4.7115 -4.7089 -4.3953 -4.3942 -0.2201 -0.2188 0.7310 0.7343 1.7231 1.7268 5.0991 5.1004 8.8284 8.8296 10.3595 10.3605 12.4624 12.4677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4252 0.5150 ( 3474 PWs) bands (ev): -47.8978 -47.8978 -22.9183 -22.9182 -19.9584 -19.9538 -19.7954 -19.7895 -19.7569 -19.7547 -18.1048 -18.1042 -7.8328 -7.8325 -5.1660 -5.1634 -4.8169 -4.8128 -4.3622 -4.3599 -0.5685 -0.5661 0.6460 0.6494 1.8384 1.8418 4.7663 4.7695 10.4334 10.4357 10.7451 10.7465 12.2018 12.2038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4252 0.6929 ( 3469 PWs) bands (ev): -47.8976 -47.8976 -22.9148 -22.9148 -19.9640 -19.9587 -19.8027 -19.7953 -19.7570 -19.7555 -18.0904 -18.0898 -7.7654 -7.7652 -5.2616 -5.2593 -4.7877 -4.7843 -4.3688 -4.3674 -0.6615 -0.6598 0.5566 0.5573 1.8584 1.8585 4.7023 4.7059 10.5075 10.5104 11.5127 11.5144 11.7658 11.7702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4252 0.8709 ( 3471 PWs) bands (ev): -47.8978 -47.8978 -22.9184 -22.9183 -19.9603 -19.9549 -19.7978 -19.7912 -19.7573 -19.7548 -18.1015 -18.1008 -7.7925 -7.7922 -5.2056 -5.2029 -4.8073 -4.8029 -4.3486 -4.3465 -0.5910 -0.5885 0.5634 0.5665 1.8467 1.8500 4.7744 4.7777 10.2830 10.2857 11.0063 11.0079 12.1844 12.1862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4252 1.0488 ( 3471 PWs) bands (ev): -47.8980 -47.8980 -22.9253 -22.9252 -19.9544 -19.9491 -19.7886 -19.7843 -19.7559 -19.7533 -18.1221 -18.1215 -7.9021 -7.9018 -5.0324 -5.0287 -4.8144 -4.8091 -4.3579 -4.3559 -0.3898 -0.3870 0.6677 0.6728 1.8097 1.8155 4.9528 4.9552 9.8874 9.8888 10.2454 10.2470 12.4777 12.4819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4252-0.1968 ( 3455 PWs) bands (ev): -47.8983 -47.8983 -22.9287 -22.9287 -19.9570 -19.9518 -19.7912 -19.7867 -19.7531 -19.7518 -18.1231 -18.1226 -8.0332 -8.0329 -4.8486 -4.8454 -4.7453 -4.7413 -4.4411 -4.4401 -0.1774 -0.1759 0.8408 0.8460 1.7490 1.7552 5.1551 5.1561 9.1613 9.1620 10.1654 10.1667 11.9617 11.9656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4252-0.0188 ( 3442 PWs) bands (ev): -47.8984 -47.8984 -22.9283 -22.9283 -19.9609 -19.9593 -19.7952 -19.7935 -19.7517 -19.7516 -18.1136 -18.1134 -8.1054 -8.1053 -4.7344 -4.7343 -4.6834 -4.6834 -4.5358 -4.5356 -0.0896 -0.0896 0.9945 0.9965 1.6919 1.6942 5.2506 5.2506 8.8031 8.8032 10.4383 10.4386 11.2192 11.2198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4252 0.1591 ( 3449 PWs) bands (ev): -47.8983 -47.8983 -22.9270 -22.9270 -19.9587 -19.9558 -19.7932 -19.7906 -19.7531 -19.7519 -18.1162 -18.1160 -8.0736 -8.0733 -4.7820 -4.7774 -4.7466 -4.7416 -4.4939 -4.4934 -0.1615 -0.1603 0.9598 0.9632 1.7184 1.7224 5.1548 5.1553 9.0487 9.0492 10.4303 10.4310 11.5402 11.5421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4252 0.3371 ( 3464 PWs) bands (ev): -47.8980 -47.8980 -22.9240 -22.9239 -19.9547 -19.9505 -19.7891 -19.7856 -19.7554 -19.7532 -18.1196 -18.1192 -7.9591 -7.9588 -4.9723 -4.9688 -4.8110 -4.8062 -4.4006 -4.3988 -0.3580 -0.3557 0.7983 0.8031 1.7893 1.7947 4.9462 4.9481 9.7666 9.7675 10.3854 10.3866 12.3265 12.3325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4583-0.3350 ( 3469 PWs) bands (ev): -47.8976 -47.8976 -22.9155 -22.9154 -19.9602 -19.9569 -19.7969 -19.7927 -19.7591 -19.7578 -18.0944 -18.0941 -7.7939 -7.7938 -5.2190 -5.2166 -4.8060 -4.8040 -4.3640 -4.3610 -0.6603 -0.6589 0.6351 0.6366 1.8227 1.8233 4.6691 4.6714 10.2382 10.2402 11.5869 11.5896 12.0528 12.0556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4583-0.1571 ( 3470 PWs) bands (ev): -47.8978 -47.8978 -22.9192 -22.9192 -19.9607 -19.9558 -19.7968 -19.7922 -19.7598 -19.7572 -18.0973 -18.0967 -7.7563 -7.7562 -5.2198 -5.2172 -4.8092 -4.8056 -4.3303 -4.3271 -0.6314 -0.6295 0.5145 0.5172 1.8243 1.8281 4.7587 4.7609 9.8672 9.8700 11.7552 11.7574 12.1745 12.1766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4583 0.0209 ( 3478 PWs) bands (ev): -47.8981 -47.8981 -22.9253 -22.9252 -19.9550 -19.9487 -19.7877 -19.7836 -19.7594 -19.7558 -18.1239 -18.1233 -7.8223 -7.8221 -5.1109 -5.1081 -4.7968 -4.7926 -4.3127 -4.3088 -0.4441 -0.4401 0.5038 0.5102 1.8191 1.8266 4.9576 4.9593 9.5697 9.5724 10.9165 10.9183 12.2696 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 = 0.3333-0.4583 0.1988 ( 3453 PWs) bands (ev): -47.8983 -47.8983 -22.9271 -22.9269 -19.9550 -19.9469 -19.7880 -19.7809 -19.7558 -19.7540 -18.1401 -18.1394 -7.9576 -7.9572 -4.9466 -4.9439 -4.7354 -4.7324 -4.3718 -4.3682 -0.1985 -0.1955 0.6217 0.6290 1.8067 1.8163 5.1791 5.1800 9.4678 9.4691 10.0443 10.0461 11.9054 11.9078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4583-1.0468 ( 3441 PWs) bands (ev): -47.8984 -47.8984 -22.9227 -22.9226 -19.9618 -19.9549 -19.7963 -19.7894 -19.7543 -19.7539 -18.1310 -18.1304 -8.0777 -8.0774 -4.7949 -4.7928 -4.6996 -4.6995 -4.4690 -4.4664 -0.0741 -0.0741 0.8584 0.8652 1.7662 1.7751 5.2968 5.2968 9.3858 9.3869 9.8449 9.8477 11.5805 11.5822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4583-0.8689 ( 3444 PWs) bands (ev): -47.8982 -47.8982 -22.9178 -22.9178 -19.9624 -19.9605 -19.7969 -19.7951 -19.7564 -19.7547 -18.1209 -18.1208 -8.1093 -8.1089 -4.7885 -4.7872 -4.7031 -4.7023 -4.5152 -4.5133 -0.1248 -0.1235 1.0442 1.0470 1.7203 1.7233 5.2040 5.2045 9.4924 9.4926 10.3708 10.3718 11.0972 11.0983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4583-0.6909 ( 3467 PWs) bands (ev): -47.8980 -47.8980 -22.9161 -22.9160 -19.9575 -19.9548 -19.7916 -19.7896 -19.7588 -19.7558 -18.1210 -18.1208 -8.0373 -8.0368 -4.9574 -4.9553 -4.7255 -4.7245 -4.4671 -4.4641 -0.2959 -0.2938 0.9864 0.9903 1.7518 1.7559 4.9605 4.9616 10.0780 10.0785 10.5236 10.5253 11.7124 11.7165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4583-0.5130 ( 3470 PWs) bands (ev): -47.8977 -47.8977 -22.9155 -22.9154 -19.9558 -19.9530 -19.7902 -19.7876 -19.7595 -19.7568 -18.1121 -18.1118 -7.9080 -7.9076 -5.1188 -5.1164 -4.7864 -4.7847 -4.3986 -4.3950 -0.5183 -0.5159 0.8107 0.8150 1.8003 1.8045 4.7416 4.7435 10.4485 10.4501 10.8809 10.8828 11.9795 11.9820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3321-0.2136 ( 3459 PWs) bands (ev): -47.8978 -47.8978 -22.9245 -22.9244 -19.9570 -19.9528 -19.7905 -19.7886 -19.7607 -19.7577 -18.0943 -18.0940 -7.7630 -7.7630 -5.2024 -5.1988 -4.8096 -4.8076 -4.3340 -4.3296 -0.6252 -0.6247 0.5629 0.5645 1.7615 1.7650 4.6892 4.6904 9.5477 9.5505 12.2327 12.2351 12.3859 12.3868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3321-0.0356 ( 3472 PWs) bands (ev): -47.8981 -47.8981 -22.9313 -22.9312 -19.9531 -19.9472 -19.7838 -19.7817 -19.7612 -19.7566 -18.1167 -18.1161 -7.7606 -7.7605 -5.1784 -5.1750 -4.7708 -4.7680 -4.2838 -4.2788 -0.4841 -0.4806 0.4227 0.4286 1.7674 1.7752 4.9061 4.9068 9.1731 9.1764 11.8546 11.8584 12.2172 12.2184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3321 0.1423 ( 3465 PWs) bands (ev): -47.8984 -47.8984 -22.9334 -22.9333 -19.9501 -19.9419 -19.7804 -19.7740 -19.7573 -19.7550 -18.1460 -18.1455 -7.8523 -7.8520 -5.0788 -5.0754 -4.7029 -4.7010 -4.2984 -4.2932 -0.2508 -0.2465 0.4139 0.4217 1.7911 1.8016 5.1423 5.1426 9.0404 9.0432 10.9596 10.9618 11.6817 11.6841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3321 0.3202 ( 3460 PWs) bands (ev): -47.8984 -47.8984 -22.9268 -22.9266 -19.9561 -19.9463 -19.7897 -19.7798 -19.7551 -19.7547 -18.1481 -18.1474 -7.9828 -7.9824 -4.9177 -4.9142 -4.6841 -4.6840 -4.3871 -4.3825 -0.0989 -0.0989 0.5897 0.5971 1.8118 1.8232 5.2823 5.2823 9.2194 9.2208 10.2860 10.2881 11.3027 11.3038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3321-0.9254 ( 3437 PWs) bands (ev): -47.8982 -47.8982 -22.9168 -22.9167 -19.9623 -19.9559 -19.7968 -19.7905 -19.7578 -19.7560 -18.1314 -18.1309 -8.0661 -8.0658 -4.8017 -4.8006 -4.7490 -4.7456 -4.4682 -4.4642 -0.1375 -0.1354 0.8797 0.8871 1.7824 1.7917 5.2191 5.2196 9.7726 9.7733 10.1688 10.1716 11.1814 11.1821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3321-0.7474 ( 3461 PWs) bands (ev): -47.8980 -47.8980 -22.9122 -22.9120 -19.9590 -19.9566 -19.7930 -19.7911 -19.7609 -19.7573 -18.1229 -18.1228 -8.0545 -8.0540 -4.9646 -4.9618 -4.6996 -4.6988 -4.4778 -4.4742 -0.2740 -0.2718 1.0315 1.0345 1.7372 1.7398 4.9697 4.9708 10.4596 10.4603 10.6115 10.6123 11.3085 11.3092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3321-0.5695 ( 3457 PWs) bands (ev): -47.8977 -47.8977 -22.9140 -22.9138 -19.9542 -19.9512 -19.7863 -19.7850 -19.7615 -19.7574 -18.1176 -18.1175 -7.9627 -7.9622 -5.1196 -5.1161 -4.7314 -4.7308 -4.4293 -4.4246 -0.4551 -0.4528 0.9453 0.9485 1.7480 1.7506 4.7078 4.7094 10.4856 10.4873 11.2367 11.2391 11.6009 11.6016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3321-0.3915 ( 3465 PWs) bands (ev): -47.8976 -47.8976 -22.9185 -22.9183 -19.9548 -19.9519 -19.7877 -19.7866 -19.7603 -19.7580 -18.1016 -18.1015 -7.8461 -7.8459 -5.1897 -5.1859 -4.7901 -4.7896 -4.3808 -4.3759 -0.6079 -0.6062 0.7618 0.7640 1.7618 1.7627 4.5999 4.6015 10.0567 10.0583 11.8350 11.8375 12.0120 12.0124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2058-0.0922 ( 3460 PWs) bands (ev): -47.8982 -47.8982 -22.9399 -22.9398 -19.9502 -19.9455 -19.7804 -19.7788 -19.7600 -19.7549 -18.1046 -18.1042 -7.7580 -7.7579 -5.1826 -5.1784 -4.7500 -4.7485 -4.3023 -4.2968 -0.4778 -0.4760 0.4671 0.4710 1.6870 1.6936 4.8218 4.8231 8.8764 8.8797 12.1932 12.1993 12.7226 12.7245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2058 0.0858 ( 3468 PWs) bands (ev): -47.8984 -47.8984 -22.9440 -22.9439 -19.9452 -19.9395 -19.7728 -19.7699 -19.7579 -19.7534 -18.1375 -18.1371 -7.7748 -7.7746 -5.1911 -5.1872 -4.6607 -4.6593 -4.2541 -4.2485 -0.2932 -0.2894 0.3267 0.3333 1.7142 1.7238 5.0653 5.0660 8.7067 8.7100 11.3698 11.3725 12.2326 12.2347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2058 0.2637 ( 3458 PWs) bands (ev): -47.8985 -47.8985 -22.9381 -22.9379 -19.9475 -19.9389 -19.7778 -19.7698 -19.7541 -19.7532 -18.1550 -18.1545 -7.8636 -7.8633 -5.0872 -5.0837 -4.6453 -4.6452 -4.2914 -4.2863 -0.1505 -0.1505 0.3674 0.3737 1.7754 1.7864 5.2174 5.2175 8.8770 8.8796 10.6383 10.6401 11.7580 11.7603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2058 0.4417 ( 3457 PWs) bands (ev): -47.8983 -47.8983 -22.9246 -22.9244 -19.9563 -19.9477 -19.7895 -19.7816 -19.7570 -19.7553 -18.1415 -18.1408 -7.9634 -7.9630 -4.9274 -4.9245 -4.7403 -4.7375 -4.3812 -4.3768 -0.1929 -0.1896 0.6217 0.6296 1.8156 1.8261 5.1906 5.1911 9.4157 9.4173 10.3573 10.3593 11.5240 11.5258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2058-0.8039 ( 3460 PWs) bands (ev): -47.8980 -47.8980 -22.9145 -22.9144 -19.9587 -19.9546 -19.7925 -19.7892 -19.7604 -19.7571 -18.1241 -18.1238 -8.0052 -8.0048 -4.9602 -4.9584 -4.7567 -4.7544 -4.4400 -4.4361 -0.3185 -0.3157 0.8843 0.8906 1.7857 1.7928 4.9759 4.9770 10.2128 10.2140 10.5520 10.5543 11.5365 11.5380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2058-0.6260 ( 3460 PWs) bands (ev): -47.8977 -47.8977 -22.9147 -22.9145 -19.9535 -19.9505 -19.7855 -19.7842 -19.7610 -19.7569 -18.1181 -18.1181 -7.9708 -7.9703 -5.1195 -5.1159 -4.7248 -4.7244 -4.4347 -4.4301 -0.4465 -0.4443 0.9686 0.9711 1.7417 1.7432 4.7030 4.7046 10.4962 10.4975 11.0838 11.0845 11.7353 11.7365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2058-0.4481 ( 3477 PWs) bands (ev): -47.8976 -47.8976 -22.9219 -22.9217 -19.9507 -19.9472 -19.7813 -19.7805 -19.7593 -19.7558 -18.1079 -18.1078 -7.8915 -7.8912 -5.1773 -5.1726 -4.7672 -4.7666 -4.4025 -4.3967 -0.5523 -0.5505 0.8711 0.8731 1.7208 1.7213 4.5502 4.5520 9.9679 9.9688 11.6786 11.6801 12.1664 12.1694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2058-0.2701 ( 3474 PWs) bands (ev): -47.8978 -47.8978 -22.9311 -22.9310 -19.9519 -19.9481 -19.7836 -19.7821 -19.7593 -19.7559 -18.0944 -18.0942 -7.8092 -7.8091 -5.1551 -5.1500 -4.8098 -4.8083 -4.3656 -4.3596 -0.5778 -0.5771 0.6831 0.6841 1.6972 1.6997 4.6068 4.6085 9.3345 9.3370 12.2332 12.2368 12.6627 12.6656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0796 0.0293 ( 3467 PWs) bands (ev): -47.8985 -47.8985 -22.9526 -22.9525 -19.9432 -19.9402 -19.7729 -19.7708 -19.7549 -19.7504 -18.1195 -18.1191 -7.7813 -7.7812 -5.1922 -5.1884 -4.6349 -4.6340 -4.2837 -4.2784 -0.3045 -0.3027 0.4079 0.4119 1.6346 1.6417 4.9947 4.9959 8.4465 8.4497 11.4106 11.4132 12.9755 12.9767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0796 0.2072 ( 3468 PWs) bands (ev): -47.8986 -47.8986 -22.9498 -22.9497 -19.9407 -19.9365 -19.7690 -19.7659 -19.7518 -19.7508 -18.1475 -18.1474 -7.7893 -7.7892 -5.2090 -5.2058 -4.6052 -4.6051 -4.2404 -4.2357 -0.2001 -0.2001 0.3066 0.3111 1.6977 1.7063 5.1428 5.1428 8.6043 8.6074 10.6846 10.6858 12.6363 12.6386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0796 0.3852 ( 3460 PWs) bands (ev): -47.8984 -47.8984 -22.9365 -22.9363 -19.9480 -19.9409 -19.7783 -19.7734 -19.7554 -19.7524 -18.1453 -18.1448 -7.8493 -7.8490 -5.1061 -5.1034 -4.6967 -4.6943 -4.2877 -4.2839 -0.2502 -0.2466 0.4274 0.4339 1.7835 1.7922 5.1339 5.1351 9.1425 9.1450 10.3202 10.3215 12.3644 12.3674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0796 0.5631 ( 3467 PWs) bands (ev): -47.8980 -47.8980 -22.9217 -22.9216 -19.9560 -19.9505 -19.7898 -19.7856 -19.7580 -19.7552 -18.1241 -18.1235 -7.9104 -7.9101 -5.0133 -5.0102 -4.8149 -4.8101 -4.3664 -4.3635 -0.3884 -0.3851 0.6729 0.6791 1.8187 1.8259 4.9675 4.9694 9.9520 9.9538 10.3558 10.3573 12.2052 12.2086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0796-0.6825 ( 3468 PWs) bands (ev): -47.8977 -47.8977 -22.9171 -22.9170 -19.9541 -19.9514 -19.7884 -19.7857 -19.7583 -19.7556 -18.1133 -18.1130 -7.9285 -7.9281 -5.1140 -5.1115 -4.7758 -4.7742 -4.4105 -4.4071 -0.4987 -0.4965 0.8625 0.8663 1.7887 1.7923 4.7300 4.7319 10.4750 10.4761 10.7153 10.7170 12.0759 12.0788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0796-0.5046 ( 3474 PWs) bands (ev): -47.8976 -47.8976 -22.9238 -22.9237 -19.9488 -19.9460 -19.7802 -19.7794 -19.7564 -19.7534 -18.1093 -18.1093 -7.9058 -7.9056 -5.1708 -5.1667 -4.7639 -4.7632 -4.4165 -4.4114 -0.5483 -0.5468 0.9030 0.9046 1.7394 1.7397 4.5636 4.5651 9.9873 9.9881 11.2639 11.2656 12.4351 12.4376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0796-0.3266 ( 3478 PWs) bands (ev): -47.8978 -47.8978 -22.9351 -22.9350 -19.9477 -19.9448 -19.7792 -19.7778 -19.7555 -19.7524 -18.0975 -18.0974 -7.8660 -7.8659 -5.1033 -5.0978 -4.8072 -4.8057 -4.4083 -4.4018 -0.5366 -0.5356 0.8120 0.8132 1.6824 1.6835 4.5760 4.5778 9.2448 9.2467 11.8263 11.8288 12.9339 12.9375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0796-0.1487 ( 3461 PWs) bands (ev): -47.8982 -47.8982 -22.9458 -22.9458 -19.9480 -19.9446 -19.7799 -19.7774 -19.7558 -19.7518 -18.0947 -18.0944 -7.8194 -7.8192 -5.0896 -5.0848 -4.7664 -4.7647 -4.3647 -4.3585 -0.4470 -0.4465 0.6224 0.6243 1.6344 1.6386 4.7609 4.7627 8.6800 8.6828 12.0295 12.0340 13.2315 13.2355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0699-0.2261 ( 3452 PWs) bands (ev): -47.8985 -47.8985 -22.9497 -22.9497 -19.9371 -19.9371 -19.7671 -19.7671 -19.7475 -19.7475 -18.1531 -18.1531 -7.8151 -7.8151 -5.2114 -5.2114 -4.6160 -4.6160 -4.2333 -4.2333 -0.1927 -0.1927 0.3737 0.3737 1.7325 1.7325 5.1748 5.1748 9.0183 9.0183 9.7054 9.7054 13.2361 13.2361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0699-0.0481 ( 3470 PWs) bands (ev): -47.8984 -47.8984 -22.9449 -22.9448 -19.9438 -19.9397 -19.7755 -19.7722 -19.7511 -19.7475 -18.1370 -18.1365 -7.8404 -7.8402 -5.1559 -5.1542 -4.6748 -4.6723 -4.2775 -4.2762 -0.2598 -0.2578 0.4701 0.4721 1.7395 1.7403 5.0903 5.0922 9.0016 9.0034 10.1116 10.1129 13.1860 13.1904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0699 0.1298 ( 3463 PWs) bands (ev): -47.8981 -47.8981 -22.9352 -22.9352 -19.9504 -19.9462 -19.7853 -19.7809 -19.7522 -19.7496 -18.1121 -18.1116 -7.8874 -7.8871 -5.0561 -5.0519 -4.8012 -4.7959 -4.3606 -4.3579 -0.3999 -0.3983 0.6845 0.6864 1.7581 1.7595 4.8885 4.8910 9.2116 9.2135 10.8414 10.8431 12.9396 12.9457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0699 0.3078 ( 3470 PWs) bands (ev): -47.8978 -47.8978 -22.9287 -22.9287 -19.9488 -19.9464 -19.7840 -19.7807 -19.7512 -19.7502 -18.1069 -18.1066 -7.9163 -7.9161 -5.1000 -5.0977 -4.8002 -4.7963 -4.4213 -4.4184 -0.5159 -0.5152 0.8703 0.8714 1.7811 1.7821 4.6891 4.6909 9.6909 9.6924 11.0009 11.0025 12.8059 12.8093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0699-0.9378 ( 3480 PWs) bands (ev): -47.8976 -47.8976 -22.9269 -22.9269 -19.9454 -19.9454 -19.7793 -19.7793 -19.7498 -19.7498 -18.1105 -18.1105 -7.9232 -7.9232 -5.1574 -5.1574 -4.7633 -4.7633 -4.4398 -4.4398 -0.5570 -0.5570 0.9386 0.9386 1.7928 1.7928 4.6084 4.6084 10.1692 10.1692 10.5979 10.5979 12.7175 12.7175 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0563-0.1046 ( 3465 PWs) bands (ev): -47.8984 -47.8984 -22.9442 -22.9442 -19.9427 -19.9385 -19.7731 -19.7699 -19.7529 -19.7484 -18.1436 -18.1431 -7.8064 -7.8062 -5.1961 -5.1942 -4.6713 -4.6688 -4.2509 -4.2487 -0.2667 -0.2640 0.3930 0.3964 1.7511 1.7553 5.0991 5.1010 9.0972 9.0995 10.0804 10.0814 13.1112 13.1135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0563 0.0733 ( 3466 PWs) bands (ev): -47.8981 -47.8981 -22.9361 -22.9361 -19.9502 -19.9448 -19.7846 -19.7791 -19.7548 -19.7505 -18.1154 -18.1147 -7.7987 -7.7986 -5.1790 -5.1755 -4.7660 -4.7616 -4.3037 -4.3005 -0.4324 -0.4302 0.5033 0.5053 1.7654 1.7680 4.8936 4.8966 9.2563 9.2590 10.9526 10.9547 13.0530 13.0549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0563 0.2513 ( 3471 PWs) bands (ev): -47.8978 -47.8978 -22.9280 -22.9280 -19.9530 -19.9484 -19.7892 -19.7834 -19.7541 -19.7515 -18.1005 -18.0999 -7.8391 -7.8389 -5.1569 -5.1530 -4.8202 -4.8153 -4.3723 -4.3683 -0.5558 -0.5547 0.6997 0.7001 1.7859 1.7867 4.6948 4.6978 9.6545 9.6567 11.4013 11.4044 12.7325 12.7358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0563 0.4292 ( 3483 PWs) bands (ev): -47.8977 -47.8977 -22.9247 -22.9247 -19.9492 -19.9465 -19.7840 -19.7805 -19.7526 -19.7511 -18.1074 -18.1071 -7.8986 -7.8984 -5.1660 -5.1637 -4.7888 -4.7856 -4.4152 -4.4118 -0.5697 -0.5689 0.8750 0.8762 1.7925 1.7932 4.6133 4.6153 10.1609 10.1622 10.8238 10.8260 12.6185 12.6218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0563-0.8164 ( 3479 PWs) bands (ev): -47.8978 -47.8978 -22.9250 -22.9249 -19.9485 -19.9473 -19.7822 -19.7818 -19.7526 -19.7512 -18.1125 -18.1125 -7.9581 -7.9578 -5.0996 -5.0988 -4.7506 -4.7504 -4.4493 -4.4482 -0.4840 -0.4829 0.9580 0.9590 1.7751 1.7757 4.7000 4.7005 9.9388 9.9395 10.7682 10.7689 12.6231 12.6235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0563-0.6385 ( 3464 PWs) bands (ev): -47.8980 -47.8980 -22.9287 -22.9286 -19.9525 -19.9499 -19.7872 -19.7849 -19.7527 -19.7513 -18.1129 -18.1126 -7.9867 -7.9863 -4.9465 -4.9435 -4.7915 -4.7874 -4.4388 -4.4373 -0.3495 -0.3480 0.8911 0.8940 1.7532 1.7562 4.9106 4.9120 9.3474 9.3485 10.7393 10.7404 12.2839 12.2887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0563-0.4605 ( 3460 PWs) bands (ev): -47.8984 -47.8984 -22.9368 -22.9367 -19.9513 -19.9457 -19.7847 -19.7802 -19.7513 -19.7496 -18.1279 -18.1273 -7.9539 -7.9536 -4.9804 -4.9783 -4.7142 -4.7113 -4.3689 -4.3682 -0.2180 -0.2164 0.6748 0.6790 1.7502 1.7552 5.1211 5.1225 9.0433 9.0445 10.1130 10.1145 12.5412 12.5470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0563-0.2826 ( 3446 PWs) bands (ev): -47.8985 -47.8985 -22.9445 -22.9444 -19.9436 -19.9382 -19.7746 -19.7704 -19.7495 -19.7479 -18.1488 -18.1484 -7.8735 -7.8733 -5.1221 -5.1215 -4.6327 -4.6327 -4.2816 -4.2806 -0.1690 -0.1689 0.4542 0.4577 1.7498 1.7549 5.1977 5.1977 9.0779 9.0781 9.6835 9.6850 12.8539 12.8580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1826 0.0168 ( 3473 PWs) bands (ev): -47.8981 -47.8981 -22.9308 -22.9307 -19.9525 -19.9465 -19.7857 -19.7810 -19.7579 -19.7536 -18.1207 -18.1200 -7.7840 -7.7838 -5.1788 -5.1757 -4.7732 -4.7689 -4.2910 -4.2874 -0.4508 -0.4474 0.4512 0.4560 1.7955 1.8014 4.9289 4.9313 9.4213 9.4243 10.9375 10.9394 12.6493 12.6507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1826 0.1948 ( 3474 PWs) bands (ev): -47.8978 -47.8978 -22.9233 -22.9233 -19.9581 -19.9528 -19.7946 -19.7888 -19.7578 -19.7549 -18.0969 -18.0963 -7.7720 -7.7718 -5.2185 -5.2152 -4.8044 -4.8003 -4.3409 -4.3372 -0.6030 -0.6015 0.5527 0.5542 1.8045 1.8072 4.7283 4.7312 9.7588 9.7617 11.7804 11.7844 12.2730 12.2743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1826 0.3727 ( 3471 PWs) bands (ev): -47.8976 -47.8976 -22.9194 -22.9193 -19.9558 -19.9520 -19.7919 -19.7871 -19.7569 -19.7551 -18.0998 -18.0994 -7.8379 -7.8376 -5.1966 -5.1935 -4.8052 -4.8023 -4.3806 -4.3769 -0.6149 -0.6134 0.7302 0.7319 1.8045 1.8054 4.6393 4.6419 10.2017 10.2036 11.3111 11.3130 12.2429 12.2453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1826 0.5506 ( 3469 PWs) bands (ev): -47.8977 -47.8977 -22.9190 -22.9189 -19.9524 -19.9499 -19.7865 -19.7841 -19.7569 -19.7543 -18.1140 -18.1138 -7.9445 -7.9441 -5.1101 -5.1078 -4.7653 -4.7637 -4.4227 -4.4196 -0.4854 -0.4836 0.9065 0.9095 1.7800 1.7828 4.7200 4.7217 10.3830 10.3836 10.6656 10.6678 12.1942 12.1971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.9258 1.7413 1.7473 5.1729 5.1736 9.2508 9.2513 10.2206 10.2218 11.6502 11.6526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1826-0.3391 ( 3458 PWs) bands (ev): -47.8984 -47.8984 -22.9318 -22.9317 -19.9548 -19.9470 -19.7885 -19.7811 -19.7524 -19.7515 -18.1383 -18.1377 -7.9991 -7.9988 -4.9232 -4.9218 -4.6722 -4.6722 -4.3936 -4.3916 -0.1129 -0.1128 0.6732 0.6793 1.7753 1.7838 5.2548 5.2548 9.2385 9.2394 9.7140 9.7168 12.1277 12.1316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1826-0.1611 ( 3464 PWs) bands (ev): -47.8984 -47.8984 -22.9353 -22.9352 -19.9490 -19.9419 -19.7803 -19.7751 -19.7544 -19.7518 -18.1438 -18.1431 -7.8784 -7.8782 -5.0734 -5.0711 -4.7051 -4.7024 -4.3055 -4.3025 -0.2370 -0.2339 0.4841 0.4902 1.7893 1.7974 5.1429 5.1443 9.2982 9.3002 10.0220 10.0233 12.4496 12.4530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3088 0.1382 ( 3469 PWs) bands (ev): -47.8978 -47.8978 -22.9173 -22.9172 -19.9614 -19.9570 -19.7972 -19.7935 -19.7606 -19.7580 -18.0983 -18.0978 -7.7598 -7.7596 -5.2084 -5.2063 -4.8153 -4.8119 -4.3294 -4.3264 -0.6391 -0.6369 0.5169 0.5203 1.8333 1.8375 4.7716 4.7732 9.9271 9.9296 11.6908 11.6929 12.1476 12.1499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3088 0.3162 ( 3468 PWs) bands (ev): -47.8976 -47.8976 -22.9139 -22.9139 -19.9619 -19.9592 -19.7987 -19.7953 -19.7599 -19.7589 -18.0922 -18.0919 -7.7755 -7.7754 -5.2268 -5.2248 -4.8077 -4.8061 -4.3566 -4.3542 -0.6824 -0.6813 0.5975 0.5988 1.8323 1.8328 4.6846 4.6864 10.2504 10.2522 11.6244 11.6276 12.0662 12.0694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3088 0.4941 ( 3465 PWs) bands (ev): -47.8977 -47.8977 -22.9143 -22.9142 -19.9573 -19.9547 -19.7920 -19.7895 -19.7605 -19.7577 -18.1103 -18.1100 -7.8843 -7.8839 -5.1249 -5.1228 -4.7969 -4.7949 -4.3866 -4.3830 -0.5426 -0.5400 0.7549 0.7596 1.8131 1.8178 4.7541 4.7558 10.3793 10.3807 11.0808 11.0835 11.9049 11.9069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3088 0.6721 ( 3466 PWs) bands (ev): -47.8980 -47.8980 -22.9150 -22.9148 -19.9582 -19.9549 -19.7922 -19.7895 -19.7598 -19.7565 -18.1227 -18.1224 -8.0246 -8.0242 -4.9587 -4.9566 -4.7390 -4.7374 -4.4547 -4.4513 -0.3036 -0.3012 0.9428 0.9481 1.7671 1.7729 4.9688 4.9700 10.2666 10.2676 10.4132 10.4150 11.6707 11.6731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3088-0.5735 ( 3443 PWs) bands (ev): -47.8982 -47.8982 -22.9156 -22.9155 -19.9631 -19.9621 -19.7976 -19.7966 -19.7572 -19.7554 -18.1217 -18.1217 -8.1181 -8.1178 -4.7934 -4.7918 -4.6897 -4.6894 -4.5205 -4.5185 -0.1155 -0.1141 1.0708 1.0721 1.7172 1.7177 5.2153 5.2159 9.6391 9.6394 10.3974 10.3986 10.9527 10.9541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3088-0.3956 ( 3430 PWs) bands (ev): -47.8983 -47.8983 -22.9190 -22.9189 -19.9644 -19.9588 -19.7989 -19.7931 -19.7551 -19.7549 -18.1279 -18.1275 -8.1082 -8.1080 -4.7449 -4.7425 -4.7107 -4.7105 -4.4989 -4.4962 -0.0584 -0.0583 0.9479 0.9543 1.7509 1.7591 5.3146 5.3146 9.4707 9.4716 9.9470 9.9495 11.2618 11.2650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3088-0.2177 ( 3457 PWs) bands (ev): -47.8983 -47.8983 -22.9231 -22.9230 -19.9579 -19.9499 -19.7916 -19.7842 -19.7566 -19.7549 -18.1374 -18.1368 -7.9975 -7.9971 -4.8852 -4.8823 -4.7484 -4.7452 -4.4069 -4.4031 -0.1768 -0.1740 0.7050 0.7126 1.8064 1.8163 5.1955 5.1962 9.5610 9.5619 10.0843 10.0864 11.6311 11.6327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3088-0.0397 ( 3479 PWs) bands (ev): -47.8981 -47.8981 -22.9224 -22.9223 -19.9562 -19.9499 -19.7890 -19.7849 -19.7600 -19.7567 -18.1250 -18.1244 -7.8514 -7.8511 -5.0679 -5.0654 -4.8076 -4.8033 -4.3317 -4.3275 -0.4313 -0.4272 0.5512 0.5581 1.8270 1.8351 4.9694 4.9707 9.6524 9.6548 10.9279 10.9298 12.0397 12.0423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5747-0.7118 ( 3460 PWs) bands (ev): -47.8976 -47.8976 -22.9116 -22.9116 -19.9634 -19.9634 -19.8001 -19.8001 -19.7606 -19.7606 -18.0890 -18.0890 -7.7492 -7.7492 -5.2348 -5.2348 -4.8133 -4.8133 -4.3437 -4.3437 -0.7168 -0.7168 0.5467 0.5467 1.8479 1.8479 4.7101 4.7101 10.2617 10.2617 11.5792 11.5792 12.2064 12.2064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5747-0.5338 ( 3475 PWs) bands (ev): -47.8978 -47.8978 -22.9135 -22.9135 -19.9609 -19.9581 -19.7959 -19.7942 -19.7618 -19.7592 -18.1038 -18.1034 -7.8083 -7.8081 -5.1569 -5.1567 -4.8218 -4.8190 -4.3495 -4.3461 -0.6168 -0.6140 0.5994 0.6042 1.8408 1.8459 4.7831 4.7837 10.1332 10.1346 11.5484 11.5527 11.8941 11.8962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5747-0.3559 ( 3465 PWs) bands (ev): -47.8980 -47.8980 -22.9158 -22.9157 -19.9586 -19.9532 -19.7921 -19.7880 -19.7609 -19.7576 -18.1259 -18.1254 -7.9503 -7.9499 -4.9733 -4.9728 -4.7965 -4.7930 -4.4014 -4.3971 -0.3637 -0.3602 0.7453 0.7526 1.8183 1.8267 4.9837 4.9845 9.9544 9.9558 10.9366 10.9400 11.4272 11.4292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5747-0.1779 ( 3439 PWs) bands (ev): -47.8982 -47.8982 -22.9149 -22.9148 -19.9637 -19.9585 -19.7982 -19.7931 -19.7581 -19.7562 -18.1284 -18.1280 -8.0913 -8.0910 -4.7955 -4.7946 -4.7255 -4.7226 -4.4906 -4.4868 -0.1234 -0.1216 0.9594 0.9660 1.7612 1.7692 5.2249 5.2254 9.8777 9.8789 10.1694 10.1724 11.0800 11.0818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5747-1.4236 ( 3434 PWs) bands (ev): -47.8983 -47.8983 -22.9135 -22.9135 -19.9663 -19.9663 -19.8005 -19.8005 -19.7563 -19.7563 -18.1236 -18.1236 -8.1494 -8.1494 -4.7265 -4.7265 -4.6771 -4.6771 -4.5365 -4.5365 -0.0363 -0.0363 1.1001 1.1001 1.7104 1.7104 5.3403 5.3403 9.6623 9.6623 10.2358 10.2358 10.6665 10.6665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.4282 ev ! total energy = -182.55902646 Ry Harris-Foulkes estimate = -182.55902646 Ry estimated scf accuracy < 7.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -125.35111599 Ry hartree contribution = 72.44182189 Ry xc contribution = -35.40820922 Ry ewald contribution = -94.24152314 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file NaNO2.save init_run : 8.69s CPU 26.84s WALL ( 1 calls) electrons : 311.97s CPU 317.89s WALL ( 1 calls) Called by init_run: wfcinit : 6.73s CPU 10.95s WALL ( 1 calls) potinit : 0.56s CPU 3.22s WALL ( 1 calls) Called by electrons: c_bands : 272.87s CPU 275.10s WALL ( 13 calls) sum_band : 37.64s CPU 38.12s WALL ( 13 calls) v_of_rho : 0.47s CPU 1.76s WALL ( 14 calls) v_h : 0.02s CPU 0.17s WALL ( 14 calls) v_xc : 0.43s CPU 1.07s WALL ( 14 calls) newd : 0.39s CPU 0.92s WALL ( 14 calls) mix_rho : 0.39s CPU 1.67s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.78s WALL ( 5292 calls) cegterg : 266.58s CPU 267.88s WALL ( 2548 calls) Called by sum_band: sum_band:bec : 0.60s CPU 1.28s WALL ( 2548 calls) addusdens : 0.16s CPU 0.17s WALL ( 13 calls) Called by *egterg: h_psi : 172.24s CPU 177.65s WALL ( 10517 calls) s_psi : 4.75s CPU 5.26s WALL ( 10517 calls) g_psi : 0.21s CPU 0.33s WALL ( 7773 calls) cdiaghg : 52.28s CPU 51.47s WALL ( 10321 calls) cegterg:over : 17.63s CPU 15.56s WALL ( 7773 calls) cegterg:upda : 1.13s CPU 3.36s WALL ( 7773 calls) cegterg:last : 0.56s CPU 1.43s WALL ( 2548 calls) Called by h_psi: h_psi:vloc : 157.01s CPU 161.15s WALL ( 10517 calls) h_psi:vnl : 15.06s CPU 16.01s WALL ( 10517 calls) add_vuspsi : 2.23s CPU 4.50s WALL ( 10517 calls) General routines calbec : 17.04s CPU 14.72s WALL ( 13065 calls) fft : 1.09s CPU 2.05s WALL ( 418 calls) ffts : 0.07s CPU 0.61s WALL ( 108 calls) fftw : 181.64s CPU 185.04s WALL ( 1080948 calls) interpolate : 0.12s CPU 0.68s WALL ( 108 calls) Parallel routines fft_scatter : 121.14s CPU 123.12s WALL ( 1081474 calls) PWSCF : 5m36.88s CPU 7m 9.06s WALL This run was terminated on: 23:22:37 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=