Program PWSCF v.5.1.1 starts on 8Oct2015 at 21:49:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 29 9 766 566 108 Max 36 30 10 768 584 111 Sum 1693 1393 463 36793 27661 5277 bravais-lattice index = 14 lattice parameter (alat) = 8.1298 a.u. unit-cell volume = 373.4447 (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)= 8.129845 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.639700 celldm(5)= -0.223294 celldm(6)= -0.137007 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.137007 0.990570 0.000000 ) a(3) = ( -0.223294 -0.676673 0.701608 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.138311 0.451656 ) b(2) = ( 0.000000 1.009520 0.973643 ) b(3) = ( 0.000000 0.000000 1.425298 ) 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 0.1781623), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.3563246), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 0.5344868), wk = 0.0052083 k( 5) = ( 0.0000000 0.0000000 -0.7126491), wk = 0.0026042 k( 6) = ( 0.0000000 0.1261900 0.1217053), wk = 0.0052083 k( 7) = ( 0.0000000 0.1261900 0.2998676), wk = 0.0052083 k( 8) = ( 0.0000000 0.1261900 0.4780299), wk = 0.0052083 k( 9) = ( 0.0000000 0.1261900 0.6561922), wk = 0.0052083 k( 10) = ( 0.0000000 0.1261900 -0.5909438), wk = 0.0052083 k( 11) = ( 0.0000000 0.1261900 -0.4127815), wk = 0.0052083 k( 12) = ( 0.0000000 0.1261900 -0.2346192), wk = 0.0052083 k( 13) = ( 0.0000000 0.1261900 -0.0564570), wk = 0.0052083 k( 14) = ( 0.0000000 0.2523799 0.2434106), wk = 0.0052083 k( 15) = ( 0.0000000 0.2523799 0.4215729), wk = 0.0052083 k( 16) = ( 0.0000000 0.2523799 0.5997352), wk = 0.0052083 k( 17) = ( 0.0000000 0.2523799 0.7778975), wk = 0.0052083 k( 18) = ( 0.0000000 0.2523799 -0.4692385), wk = 0.0052083 k( 19) = ( 0.0000000 0.2523799 -0.2910762), wk = 0.0052083 k( 20) = ( 0.0000000 0.2523799 -0.1129139), wk = 0.0052083 k( 21) = ( 0.0000000 0.2523799 0.0652484), wk = 0.0052083 k( 22) = ( 0.0000000 0.3785699 0.3651160), wk = 0.0052083 k( 23) = ( 0.0000000 0.3785699 0.5432782), wk = 0.0052083 k( 24) = ( 0.0000000 0.3785699 0.7214405), wk = 0.0052083 k( 25) = ( 0.0000000 0.3785699 0.8996028), wk = 0.0052083 k( 26) = ( 0.0000000 0.3785699 -0.3475332), wk = 0.0052083 k( 27) = ( 0.0000000 0.3785699 -0.1693709), wk = 0.0052083 k( 28) = ( 0.0000000 0.3785699 0.0087914), wk = 0.0052083 k( 29) = ( 0.0000000 0.3785699 0.1869537), wk = 0.0052083 k( 30) = ( 0.0000000 -0.5047598 -0.4868213), wk = 0.0026042 k( 31) = ( 0.0000000 -0.5047598 -0.3086590), wk = 0.0052083 k( 32) = ( 0.0000000 -0.5047598 -0.1304967), wk = 0.0052083 k( 33) = ( 0.0000000 -0.5047598 0.0476656), wk = 0.0052083 k( 34) = ( 0.0000000 -0.5047598 -1.1994704), wk = 0.0026042 k( 35) = ( 0.1666667 0.0230518 0.0752759), wk = 0.0052083 k( 36) = ( 0.1666667 0.0230518 0.2534382), wk = 0.0052083 k( 37) = ( 0.1666667 0.0230518 0.4316005), wk = 0.0052083 k( 38) = ( 0.1666667 0.0230518 0.6097628), wk = 0.0052083 k( 39) = ( 0.1666667 0.0230518 -0.6373732), wk = 0.0052083 k( 40) = ( 0.1666667 0.0230518 -0.4592109), wk = 0.0052083 k( 41) = ( 0.1666667 0.0230518 -0.2810486), wk = 0.0052083 k( 42) = ( 0.1666667 0.0230518 -0.1028863), wk = 0.0052083 k( 43) = ( 0.1666667 0.1492418 0.1969813), wk = 0.0052083 k( 44) = ( 0.1666667 0.1492418 0.3751435), wk = 0.0052083 k( 45) = ( 0.1666667 0.1492418 0.5533058), wk = 0.0052083 k( 46) = ( 0.1666667 0.1492418 0.7314681), wk = 0.0052083 k( 47) = ( 0.1666667 0.1492418 -0.5156679), wk = 0.0052083 k( 48) = ( 0.1666667 0.1492418 -0.3375056), wk = 0.0052083 k( 49) = ( 0.1666667 0.1492418 -0.1593433), wk = 0.0052083 k( 50) = ( 0.1666667 0.1492418 0.0188190), wk = 0.0052083 k( 51) = ( 0.1666667 0.2754317 0.3186866), wk = 0.0052083 k( 52) = ( 0.1666667 0.2754317 0.4968489), wk = 0.0052083 k( 53) = ( 0.1666667 0.2754317 0.6750111), wk = 0.0052083 k( 54) = ( 0.1666667 0.2754317 0.8531734), wk = 0.0052083 k( 55) = ( 0.1666667 0.2754317 -0.3939625), wk = 0.0052083 k( 56) = ( 0.1666667 0.2754317 -0.2158003), wk = 0.0052083 k( 57) = ( 0.1666667 0.2754317 -0.0376380), wk = 0.0052083 k( 58) = ( 0.1666667 0.2754317 0.1405243), wk = 0.0052083 k( 59) = ( 0.1666667 0.4016217 0.4403919), wk = 0.0052083 k( 60) = ( 0.1666667 0.4016217 0.6185542), wk = 0.0052083 k( 61) = ( 0.1666667 0.4016217 0.7967165), wk = 0.0052083 k( 62) = ( 0.1666667 0.4016217 0.9748787), wk = 0.0052083 k( 63) = ( 0.1666667 0.4016217 -0.2722572), wk = 0.0052083 k( 64) = ( 0.1666667 0.4016217 -0.0940949), wk = 0.0052083 k( 65) = ( 0.1666667 0.4016217 0.0840673), wk = 0.0052083 k( 66) = ( 0.1666667 0.4016217 0.2622296), wk = 0.0052083 k( 67) = ( 0.1666667 -0.4817080 -0.4115453), wk = 0.0052083 k( 68) = ( 0.1666667 -0.4817080 -0.2333831), wk = 0.0052083 k( 69) = ( 0.1666667 -0.4817080 -0.0552208), wk = 0.0052083 k( 70) = ( 0.1666667 -0.4817080 0.1229415), wk = 0.0052083 k( 71) = ( 0.1666667 -0.4817080 -1.1241945), wk = 0.0052083 k( 72) = ( 0.1666667 -0.4817080 -0.9460322), wk = 0.0052083 k( 73) = ( 0.1666667 -0.4817080 -0.7678699), wk = 0.0052083 k( 74) = ( 0.1666667 -0.4817080 -0.5897076), wk = 0.0052083 k( 75) = ( 0.1666667 -0.3555181 -0.2898400), wk = 0.0052083 k( 76) = ( 0.1666667 -0.3555181 -0.1116777), wk = 0.0052083 k( 77) = ( 0.1666667 -0.3555181 0.0664845), wk = 0.0052083 k( 78) = ( 0.1666667 -0.3555181 0.2446468), wk = 0.0052083 k( 79) = ( 0.1666667 -0.3555181 -1.0024891), wk = 0.0052083 k( 80) = ( 0.1666667 -0.3555181 -0.8243269), wk = 0.0052083 k( 81) = ( 0.1666667 -0.3555181 -0.6461646), wk = 0.0052083 k( 82) = ( 0.1666667 -0.3555181 -0.4680023), wk = 0.0052083 k( 83) = ( 0.1666667 -0.2293281 -0.1681347), wk = 0.0052083 k( 84) = ( 0.1666667 -0.2293281 0.0100276), wk = 0.0052083 k( 85) = ( 0.1666667 -0.2293281 0.1881899), wk = 0.0052083 k( 86) = ( 0.1666667 -0.2293281 0.3663521), wk = 0.0052083 k( 87) = ( 0.1666667 -0.2293281 -0.8807838), wk = 0.0052083 k( 88) = ( 0.1666667 -0.2293281 -0.7026215), wk = 0.0052083 k( 89) = ( 0.1666667 -0.2293281 -0.5244593), wk = 0.0052083 k( 90) = ( 0.1666667 -0.2293281 -0.3462970), wk = 0.0052083 k( 91) = ( 0.1666667 -0.1031381 -0.0464294), wk = 0.0052083 k( 92) = ( 0.1666667 -0.1031381 0.1317329), wk = 0.0052083 k( 93) = ( 0.1666667 -0.1031381 0.3098952), wk = 0.0052083 k( 94) = ( 0.1666667 -0.1031381 0.4880575), wk = 0.0052083 k( 95) = ( 0.1666667 -0.1031381 -0.7590785), wk = 0.0052083 k( 96) = ( 0.1666667 -0.1031381 -0.5809162), wk = 0.0052083 k( 97) = ( 0.1666667 -0.1031381 -0.4027539), wk = 0.0052083 k( 98) = ( 0.1666667 -0.1031381 -0.2245917), wk = 0.0052083 k( 99) = ( 0.3333333 0.0461036 0.1505519), wk = 0.0052083 k( 100) = ( 0.3333333 0.0461036 0.3287142), wk = 0.0052083 k( 101) = ( 0.3333333 0.0461036 0.5068764), wk = 0.0052083 k( 102) = ( 0.3333333 0.0461036 0.6850387), wk = 0.0052083 k( 103) = ( 0.3333333 0.0461036 -0.5620972), wk = 0.0052083 k( 104) = ( 0.3333333 0.0461036 -0.3839349), wk = 0.0052083 k( 105) = ( 0.3333333 0.0461036 -0.2057727), wk = 0.0052083 k( 106) = ( 0.3333333 0.0461036 -0.0276104), wk = 0.0052083 k( 107) = ( 0.3333333 0.1722936 0.2722572), wk = 0.0052083 k( 108) = ( 0.3333333 0.1722936 0.4504195), wk = 0.0052083 k( 109) = ( 0.3333333 0.1722936 0.6285818), wk = 0.0052083 k( 110) = ( 0.3333333 0.1722936 0.8067440), wk = 0.0052083 k( 111) = ( 0.3333333 0.1722936 -0.4403919), wk = 0.0052083 k( 112) = ( 0.3333333 0.1722936 -0.2622296), wk = 0.0052083 k( 113) = ( 0.3333333 0.1722936 -0.0840673), wk = 0.0052083 k( 114) = ( 0.3333333 0.1722936 0.0940949), wk = 0.0052083 k( 115) = ( 0.3333333 0.2984835 0.3939625), wk = 0.0052083 k( 116) = ( 0.3333333 0.2984835 0.5721248), wk = 0.0052083 k( 117) = ( 0.3333333 0.2984835 0.7502871), wk = 0.0052083 k( 118) = ( 0.3333333 0.2984835 0.9284494), wk = 0.0052083 k( 119) = ( 0.3333333 0.2984835 -0.3186866), wk = 0.0052083 k( 120) = ( 0.3333333 0.2984835 -0.1405243), wk = 0.0052083 k( 121) = ( 0.3333333 0.2984835 0.0376380), wk = 0.0052083 k( 122) = ( 0.3333333 0.2984835 0.2158003), wk = 0.0052083 k( 123) = ( 0.3333333 0.4246735 0.5156679), wk = 0.0052083 k( 124) = ( 0.3333333 0.4246735 0.6938301), wk = 0.0052083 k( 125) = ( 0.3333333 0.4246735 0.8719924), wk = 0.0052083 k( 126) = ( 0.3333333 0.4246735 1.0501547), wk = 0.0052083 k( 127) = ( 0.3333333 0.4246735 -0.1969813), wk = 0.0052083 k( 128) = ( 0.3333333 0.4246735 -0.0188190), wk = 0.0052083 k( 129) = ( 0.3333333 0.4246735 0.1593433), wk = 0.0052083 k( 130) = ( 0.3333333 0.4246735 0.3375056), wk = 0.0052083 k( 131) = ( 0.3333333 -0.4586562 -0.3362694), wk = 0.0052083 k( 132) = ( 0.3333333 -0.4586562 -0.1581071), wk = 0.0052083 k( 133) = ( 0.3333333 -0.4586562 0.0200552), wk = 0.0052083 k( 134) = ( 0.3333333 -0.4586562 0.1982174), wk = 0.0052083 k( 135) = ( 0.3333333 -0.4586562 -1.0489185), wk = 0.0052083 k( 136) = ( 0.3333333 -0.4586562 -0.8707562), wk = 0.0052083 k( 137) = ( 0.3333333 -0.4586562 -0.6925939), wk = 0.0052083 k( 138) = ( 0.3333333 -0.4586562 -0.5144317), wk = 0.0052083 k( 139) = ( 0.3333333 -0.3324662 -0.2145641), wk = 0.0052083 k( 140) = ( 0.3333333 -0.3324662 -0.0364018), wk = 0.0052083 k( 141) = ( 0.3333333 -0.3324662 0.1417605), wk = 0.0052083 k( 142) = ( 0.3333333 -0.3324662 0.3199228), wk = 0.0052083 k( 143) = ( 0.3333333 -0.3324662 -0.9272132), wk = 0.0052083 k( 144) = ( 0.3333333 -0.3324662 -0.7490509), wk = 0.0052083 k( 145) = ( 0.3333333 -0.3324662 -0.5708886), wk = 0.0052083 k( 146) = ( 0.3333333 -0.3324662 -0.3927263), wk = 0.0052083 k( 147) = ( 0.3333333 -0.2062763 -0.0928587), wk = 0.0052083 k( 148) = ( 0.3333333 -0.2062763 0.0853035), wk = 0.0052083 k( 149) = ( 0.3333333 -0.2062763 0.2634658), wk = 0.0052083 k( 150) = ( 0.3333333 -0.2062763 0.4416281), wk = 0.0052083 k( 151) = ( 0.3333333 -0.2062763 -0.8055079), wk = 0.0052083 k( 152) = ( 0.3333333 -0.2062763 -0.6273456), wk = 0.0052083 k( 153) = ( 0.3333333 -0.2062763 -0.4491833), wk = 0.0052083 k( 154) = ( 0.3333333 -0.2062763 -0.2710210), wk = 0.0052083 k( 155) = ( 0.3333333 -0.0800863 0.0288466), wk = 0.0052083 k( 156) = ( 0.3333333 -0.0800863 0.2070088), wk = 0.0052083 k( 157) = ( 0.3333333 -0.0800863 0.3851711), wk = 0.0052083 k( 158) = ( 0.3333333 -0.0800863 0.5633334), wk = 0.0052083 k( 159) = ( 0.3333333 -0.0800863 -0.6838025), wk = 0.0052083 k( 160) = ( 0.3333333 -0.0800863 -0.5056403), wk = 0.0052083 k( 161) = ( 0.3333333 -0.0800863 -0.3274780), wk = 0.0052083 k( 162) = ( 0.3333333 -0.0800863 -0.1493157), wk = 0.0052083 k( 163) = ( -0.5000000 -0.0691554 -0.2258278), wk = 0.0026042 k( 164) = ( -0.5000000 -0.0691554 -0.0476656), wk = 0.0052083 k( 165) = ( -0.5000000 -0.0691554 0.1304967), wk = 0.0052083 k( 166) = ( -0.5000000 -0.0691554 0.3086590), wk = 0.0052083 k( 167) = ( -0.5000000 -0.0691554 -0.9384770), wk = 0.0026042 k( 168) = ( -0.5000000 0.0570345 -0.1041225), wk = 0.0052083 k( 169) = ( -0.5000000 0.0570345 0.0740398), wk = 0.0052083 k( 170) = ( -0.5000000 0.0570345 0.2522020), wk = 0.0052083 k( 171) = ( -0.5000000 0.0570345 0.4303643), wk = 0.0052083 k( 172) = ( -0.5000000 0.0570345 -0.8167716), wk = 0.0052083 k( 173) = ( -0.5000000 0.0570345 -0.6386094), wk = 0.0052083 k( 174) = ( -0.5000000 0.0570345 -0.4604471), wk = 0.0052083 k( 175) = ( -0.5000000 0.0570345 -0.2822848), wk = 0.0052083 k( 176) = ( -0.5000000 0.1832245 0.0175828), wk = 0.0052083 k( 177) = ( -0.5000000 0.1832245 0.1957451), wk = 0.0052083 k( 178) = ( -0.5000000 0.1832245 0.3739074), wk = 0.0052083 k( 179) = ( -0.5000000 0.1832245 0.5520696), wk = 0.0052083 k( 180) = ( -0.5000000 0.1832245 -0.6950663), wk = 0.0052083 k( 181) = ( -0.5000000 0.1832245 -0.5169040), wk = 0.0052083 k( 182) = ( -0.5000000 0.1832245 -0.3387418), wk = 0.0052083 k( 183) = ( -0.5000000 0.1832245 -0.1605795), wk = 0.0052083 k( 184) = ( -0.5000000 0.3094144 0.1392881), wk = 0.0052083 k( 185) = ( -0.5000000 0.3094144 0.3174504), wk = 0.0052083 k( 186) = ( -0.5000000 0.3094144 0.4956127), wk = 0.0052083 k( 187) = ( -0.5000000 0.3094144 0.6737750), wk = 0.0052083 k( 188) = ( -0.5000000 0.3094144 -0.5733610), wk = 0.0052083 k( 189) = ( -0.5000000 0.3094144 -0.3951987), wk = 0.0052083 k( 190) = ( -0.5000000 0.3094144 -0.2170364), wk = 0.0052083 k( 191) = ( -0.5000000 0.3094144 -0.0388742), wk = 0.0052083 k( 192) = ( -0.5000000 -0.5739152 -0.7126491), wk = 0.0026042 k( 193) = ( -0.5000000 -0.5739152 -0.5344868), wk = 0.0052083 k( 194) = ( -0.5000000 -0.5739152 -0.3563246), wk = 0.0052083 k( 195) = ( -0.5000000 -0.5739152 -0.1781623), wk = 0.0052083 k( 196) = ( -0.5000000 -0.5739152 -1.4252982), 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: 36793 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 27661 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 156, 34) NL pseudopotentials 0.07 Mb ( 78, 56) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 767) G-vector shells 0.01 Mb ( 742) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 156, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.06 Mb ( 56, 2, 34) Arrays for rho mixing 0.28 Mb ( 2304, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 25.99370, renormalised to 26.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 231.4 secs per-process dynamical memory: 35.6 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 280.8 secs total energy = -182.51492101 Ry Harris-Foulkes estimate = -182.68286654 Ry estimated scf accuracy < 0.44043596 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-03, avg # of iterations = 1.6 total cpu time spent up to now is 300.2 secs total energy = -182.52239739 Ry Harris-Foulkes estimate = -182.55380677 Ry estimated scf accuracy < 0.07903389 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.04E-04, avg # of iterations = 3.4 total cpu time spent up to now is 327.5 secs total energy = -182.54884023 Ry Harris-Foulkes estimate = -182.56865624 Ry estimated scf accuracy < 0.03978595 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 3.2 total cpu time spent up to now is 351.6 secs total energy = -182.55479868 Ry Harris-Foulkes estimate = -182.56483957 Ry estimated scf accuracy < 0.02122356 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.16E-05, avg # of iterations = 3.5 total cpu time spent up to now is 373.1 secs total energy = -182.55953428 Ry Harris-Foulkes estimate = -182.56004854 Ry estimated scf accuracy < 0.00215589 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.29E-06, avg # of iterations = 3.7 total cpu time spent up to now is 397.8 secs total energy = -182.56008718 Ry Harris-Foulkes estimate = -182.56029317 Ry estimated scf accuracy < 0.00060653 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.33E-06, avg # of iterations = 3.2 total cpu time spent up to now is 419.8 secs total energy = -182.56019655 Ry Harris-Foulkes estimate = -182.56020152 Ry estimated scf accuracy < 0.00003125 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 3.4 total cpu time spent up to now is 445.9 secs total energy = -182.56021954 Ry Harris-Foulkes estimate = -182.56022089 Ry estimated scf accuracy < 0.00000744 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.86E-08, avg # of iterations = 1.1 total cpu time spent up to now is 462.7 secs total energy = -182.56021880 Ry Harris-Foulkes estimate = -182.56021979 Ry estimated scf accuracy < 0.00000309 Ry iteration # 10 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 3.0 total cpu time spent up to now is 487.7 secs total energy = -182.56021976 Ry Harris-Foulkes estimate = -182.56021981 Ry estimated scf accuracy < 0.00000016 Ry iteration # 11 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.21E-10, avg # of iterations = 3.0 total cpu time spent up to now is 509.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3469 PWs) bands (ev): -47.8709 -47.8709 -22.8912 -22.8912 -19.9183 -19.9183 -19.7503 -19.7503 -19.7235 -19.7235 -17.9691 -17.9691 -7.8383 -7.8383 -4.8890 -4.8890 -4.5583 -4.5583 -4.4346 -4.4346 -0.2583 -0.2583 0.7022 0.7022 1.3316 1.3316 4.8598 4.8598 7.7062 7.7062 12.5936 12.5936 13.7749 13.7749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1782 ( 3469 PWs) bands (ev): -47.8708 -47.8708 -22.8839 -22.8838 -19.9180 -19.9159 -19.7488 -19.7473 -19.7269 -19.7233 -17.9825 -17.9823 -7.8174 -7.8173 -4.9833 -4.9787 -4.5915 -4.5831 -4.3786 -4.3681 -0.3022 -0.3021 0.6444 0.6477 1.4143 1.4197 4.8082 4.8094 7.9872 7.9894 12.5999 12.6050 13.5237 13.5267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3563 ( 3453 PWs) bands (ev): -47.8704 -47.8704 -22.8639 -22.8638 -19.9212 -19.9162 -19.7503 -19.7491 -19.7323 -19.7260 -18.0015 -18.0012 -7.7792 -7.7792 -5.0990 -5.0943 -4.6974 -4.6966 -4.2861 -4.2793 -0.4368 -0.4361 0.5730 0.5764 1.5893 1.5956 4.7242 4.7256 8.7217 8.7249 12.5083 12.5155 13.0870 13.0898 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5345 ( 3456 PWs) bands (ev): -47.8700 -47.8700 -22.8405 -22.8404 -19.9310 -19.9258 -19.7646 -19.7622 -19.7335 -19.7300 -18.0019 -18.0015 -7.7585 -7.7585 -5.1633 -5.1602 -4.7646 -4.7626 -4.2747 -4.2707 -0.6083 -0.6074 0.5663 0.5686 1.7467 1.7507 4.6832 4.6841 9.6645 9.6674 12.1688 12.1695 12.3747 12.3769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7126 ( 3452 PWs) bands (ev): -47.8698 -47.8698 -22.8297 -22.8297 -19.9352 -19.9352 -19.7716 -19.7716 -19.7326 -19.7326 -17.9965 -17.9965 -7.7549 -7.7549 -5.1859 -5.1859 -4.7686 -4.7686 -4.2901 -4.2901 -0.6878 -0.6878 0.5784 0.5784 1.8109 1.8109 4.6769 4.6769 10.2900 10.2900 11.6244 11.6244 12.2381 12.2381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1217 ( 3467 PWs) bands (ev): -47.8708 -47.8708 -22.8845 -22.8845 -19.9188 -19.9172 -19.7506 -19.7494 -19.7253 -19.7226 -17.9759 -17.9759 -7.8528 -7.8527 -4.8642 -4.8642 -4.6651 -4.6547 -4.4137 -4.4025 -0.2970 -0.2966 0.7349 0.7354 1.3995 1.4004 4.7991 4.8003 7.9306 7.9322 12.3792 12.3801 14.0368 14.0377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2999 ( 3464 PWs) bands (ev): -47.8704 -47.8704 -22.8691 -22.8690 -19.9195 -19.9158 -19.7499 -19.7480 -19.7292 -19.7241 -17.9916 -17.9914 -7.8317 -7.8317 -4.9775 -4.9720 -4.7442 -4.7414 -4.3495 -4.3410 -0.4134 -0.4130 0.7222 0.7242 1.5315 1.5352 4.6626 4.6643 8.5465 8.5490 12.3471 12.3509 13.5943 13.5990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4780 ( 3456 PWs) bands (ev): -47.8700 -47.8700 -22.8474 -22.8473 -19.9260 -19.9207 -19.7585 -19.7555 -19.7317 -19.7276 -18.0013 -18.0010 -7.8015 -7.8013 -5.1249 -5.1204 -4.7656 -4.7636 -4.3042 -4.2988 -0.5590 -0.5584 0.6806 0.6817 1.6884 1.6912 4.6078 4.6096 9.4583 9.4610 12.1887 12.1926 12.5998 12.6019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6562 ( 3460 PWs) bands (ev): -47.8698 -47.8698 -22.8321 -22.8320 -19.9341 -19.9307 -19.7706 -19.7667 -19.7321 -19.7307 -17.9994 -17.9991 -7.7813 -7.7811 -5.1781 -5.1761 -4.7631 -4.7615 -4.3031 -4.3007 -0.6530 -0.6518 0.6300 0.6313 1.7946 1.7951 4.6517 4.6536 10.2828 10.2846 11.6603 11.6635 12.1012 12.1044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1262-0.5909 ( 3460 PWs) bands (ev): -47.8699 -47.8699 -22.8355 -22.8355 -19.9336 -19.9285 -19.7692 -19.7648 -19.7330 -19.7298 -18.0057 -18.0052 -7.7660 -7.7659 -5.1610 -5.1590 -4.7668 -4.7635 -4.2759 -4.2729 -0.6090 -0.6068 0.5471 0.5507 1.7968 1.8012 4.7392 4.7409 9.9582 9.9608 11.7303 11.7323 12.1763 12.1788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1262-0.4128 ( 3456 PWs) bands (ev): -47.8703 -47.8703 -22.8558 -22.8557 -19.9235 -19.9171 -19.7538 -19.7511 -19.7325 -19.7265 -18.0165 -18.0160 -7.7625 -7.7624 -5.1496 -5.1459 -4.6991 -4.6970 -4.2406 -4.2354 -0.4441 -0.4417 0.4752 0.4798 1.6862 1.6932 4.8249 4.8264 9.0275 9.0309 11.9527 11.9567 12.6477 12.6485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1262-0.2346 ( 3469 PWs) bands (ev): -47.8707 -47.8707 -22.8774 -22.8773 -19.9165 -19.9135 -19.7461 -19.7441 -19.7279 -19.7232 -18.0069 -18.0065 -7.7904 -7.7903 -5.1101 -5.1057 -4.5578 -4.5554 -4.2893 -4.2826 -0.2870 -0.2861 0.5049 0.5091 1.5183 1.5258 4.8920 4.8931 8.2308 8.2339 12.1404 12.1456 13.0662 13.0689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1262-0.0565 ( 3463 PWs) bands (ev): -47.8709 -47.8709 -22.8879 -22.8879 -19.9171 -19.9168 -19.7489 -19.7485 -19.7231 -19.7230 -17.9824 -17.9821 -7.8352 -7.8351 -4.9839 -4.9797 -4.4576 -4.4548 -4.4461 -4.4439 -0.2425 -0.2424 0.6383 0.6417 1.3920 1.3974 4.9001 4.9001 7.8144 7.8160 12.3282 12.3320 13.4089 13.4122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2434 ( 3467 PWs) bands (ev): -47.8704 -47.8704 -22.8684 -22.8683 -19.9188 -19.9164 -19.7506 -19.7495 -19.7257 -19.7222 -17.9924 -17.9924 -7.8861 -7.8860 -4.8604 -4.8529 -4.8052 -4.8051 -4.3937 -4.3854 -0.3918 -0.3913 0.8251 0.8258 1.5552 1.5563 4.6816 4.6831 8.5508 8.5529 11.9426 11.9442 13.7460 13.7494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4216 ( 3468 PWs) bands (ev): -47.8700 -47.8700 -22.8522 -22.8521 -19.9210 -19.9170 -19.7534 -19.7506 -19.7276 -19.7239 -18.0043 -18.0040 -7.8678 -7.8677 -5.0613 -5.0563 -4.7702 -4.7677 -4.3508 -4.3450 -0.5104 -0.5096 0.8320 0.8329 1.6694 1.6706 4.5738 4.5756 9.3559 9.3580 11.7327 11.7353 12.9697 12.9729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5997 ( 3462 PWs) bands (ev): -47.8698 -47.8698 -22.8376 -22.8375 -19.9283 -19.9236 -19.7642 -19.7586 -19.7293 -19.7269 -18.0063 -18.0058 -7.8437 -7.8435 -5.1468 -5.1438 -4.7620 -4.7591 -4.3277 -4.3239 -0.5846 -0.5832 0.7643 0.7661 1.7653 1.7662 4.6078 4.6104 10.2403 10.2422 11.3340 11.3360 12.2848 12.2870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7779 ( 3463 PWs) bands (ev): -47.8699 -47.8699 -22.8355 -22.8354 -19.9321 -19.9267 -19.7690 -19.7624 -19.7304 -19.7275 -18.0105 -18.0098 -7.8177 -7.8175 -5.1325 -5.1301 -4.7662 -4.7623 -4.2997 -4.2974 -0.5574 -0.5548 0.6314 0.6353 1.8053 1.8093 4.7427 4.7457 10.3402 10.3427 11.0113 11.0127 12.1908 12.1928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2524-0.4692 ( 3466 PWs) bands (ev): -47.8703 -47.8703 -22.8495 -22.8494 -19.9250 -19.9179 -19.7580 -19.7526 -19.7303 -19.7253 -18.0278 -18.0271 -7.7913 -7.7911 -5.1357 -5.1326 -4.7160 -4.7119 -4.2374 -4.2339 -0.4181 -0.4147 0.4790 0.4840 1.7592 1.7654 4.8988 4.9012 9.4514 9.4545 10.9726 10.9743 12.6609 12.6625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2524-0.2911 ( 3452 PWs) bands (ev): -47.8706 -47.8706 -22.8689 -22.8688 -19.9153 -19.9110 -19.7446 -19.7416 -19.7273 -19.7220 -18.0350 -18.0345 -7.7898 -7.7897 -5.1631 -5.1597 -4.5827 -4.5814 -4.2149 -4.2104 -0.2584 -0.2562 0.4174 0.4216 1.6392 1.6461 5.0014 5.0028 8.6240 8.6271 11.0805 11.0821 12.9663 12.9675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2524-0.1129 ( 3463 PWs) bands (ev): -47.8708 -47.8708 -22.8801 -22.8800 -19.9139 -19.9136 -19.7451 -19.7445 -19.7221 -19.7219 -18.0143 -18.0139 -7.8290 -7.8289 -5.0989 -5.0951 -4.4940 -4.4940 -4.2992 -4.2945 -0.2055 -0.2054 0.5222 0.5255 1.5210 1.5272 5.0001 5.0001 8.1242 8.1268 11.4550 11.4570 13.1184 13.1211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0652 ( 3463 PWs) bands (ev): -47.8707 -47.8707 -22.8790 -22.8789 -19.9185 -19.9167 -19.7509 -19.7493 -19.7238 -19.7213 -17.9912 -17.9909 -7.8745 -7.8744 -4.9465 -4.9427 -4.6002 -4.5943 -4.3910 -4.3827 -0.2724 -0.2723 0.7083 0.7102 1.4861 1.4898 4.8701 4.8712 8.0938 8.0958 11.8770 11.8795 13.3631 13.3686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3651 ( 3470 PWs) bands (ev): -47.8700 -47.8700 -22.8521 -22.8521 -19.9184 -19.9167 -19.7512 -19.7509 -19.7237 -19.7217 -18.0090 -18.0089 -7.9170 -7.9170 -5.0350 -5.0315 -4.7475 -4.7475 -4.3894 -4.3853 -0.4870 -0.4867 0.9285 0.9290 1.6974 1.6981 4.6017 4.6026 9.4256 9.4273 11.3094 11.3110 13.0219 13.0243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5433 ( 3466 PWs) bands (ev): -47.8698 -47.8698 -22.8431 -22.8430 -19.9216 -19.9183 -19.7564 -19.7524 -19.7249 -19.7229 -18.0131 -18.0128 -7.9045 -7.9044 -5.1132 -5.1108 -4.7484 -4.7452 -4.3635 -4.3601 -0.5388 -0.5380 0.9107 0.9120 1.7521 1.7528 4.5838 4.5857 10.2002 10.2015 10.8495 10.8517 12.6625 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 = 0.0000 0.3786 0.7214 ( 3466 PWs) bands (ev): -47.8699 -47.8699 -22.8403 -22.8403 -19.9270 -19.9222 -19.7638 -19.7572 -19.7267 -19.7244 -18.0135 -18.0129 -7.8817 -7.8815 -5.0844 -5.0816 -4.7748 -4.7703 -4.3282 -4.3256 -0.5049 -0.5030 0.7795 0.7824 1.7792 1.7818 4.7111 4.7142 10.2570 10.2581 10.7665 10.7687 12.4226 12.4253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8996 ( 3467 PWs) bands (ev): -47.8702 -47.8702 -22.8487 -22.8487 -19.9248 -19.9181 -19.7594 -19.7531 -19.7271 -19.7232 -18.0288 -18.0280 -7.8455 -7.8453 -5.0844 -5.0811 -4.7335 -4.7284 -4.2628 -4.2611 -0.3808 -0.3779 0.5777 0.5817 1.7691 1.7732 4.9098 4.9129 9.7817 9.7835 10.3335 10.3350 12.8302 12.8334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 3453 PWs) bands (ev): -47.8706 -47.8706 -22.8633 -22.8632 -19.9151 -19.9102 -19.7454 -19.7417 -19.7253 -19.7204 -18.0503 -18.0498 -7.8146 -7.8145 -5.1550 -5.1531 -4.6080 -4.6056 -4.1969 -4.1948 -0.2311 -0.2284 0.4202 0.4238 1.7135 1.7179 5.0717 5.0735 9.1231 9.1254 10.1121 10.1131 13.1031 13.1056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3786-0.1694 ( 3456 PWs) bands (ev): -47.8708 -47.8708 -22.8722 -22.8722 -19.9107 -19.9105 -19.7410 -19.7407 -19.7206 -19.7205 -18.0464 -18.0461 -7.8248 -7.8247 -5.1569 -5.1547 -4.5344 -4.5344 -4.2074 -4.2045 -0.1702 -0.1702 0.4331 0.4348 1.6420 1.6458 5.1042 5.1042 8.6015 8.6040 10.4010 10.4012 13.1361 13.1372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0088 ( 3453 PWs) bands (ev): -47.8706 -47.8706 -22.8704 -22.8704 -19.9174 -19.9142 -19.7498 -19.7470 -19.7230 -19.7200 -18.0193 -18.0188 -7.8720 -7.8719 -5.0490 -5.0460 -4.5946 -4.5934 -4.2962 -4.2923 -0.2419 -0.2410 0.6124 0.6136 1.6079 1.6105 4.9798 4.9812 8.4755 8.4779 11.0220 11.0233 13.0801 13.0852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1870 ( 3471 PWs) bands (ev): -47.8703 -47.8703 -22.8621 -22.8621 -19.9200 -19.9174 -19.7538 -19.7512 -19.7238 -19.7214 -18.0038 -18.0035 -7.9106 -7.9104 -4.9308 -4.9259 -4.7537 -4.7506 -4.3727 -4.3676 -0.3741 -0.3737 0.8197 0.8198 1.6347 1.6361 4.7666 4.7681 8.7818 8.7839 11.4861 11.4881 13.2027 13.2079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5048-0.4868 ( 3480 PWs) bands (ev): -47.8698 -47.8698 -22.8453 -22.8453 -19.9177 -19.9177 -19.7517 -19.7517 -19.7219 -19.7219 -18.0158 -18.0158 -7.9293 -7.9293 -5.1032 -5.1032 -4.7240 -4.7240 -4.3888 -4.3888 -0.5260 -0.5260 0.9750 0.9750 1.7520 1.7520 4.5798 4.5798 10.2057 10.2057 10.6276 10.6276 12.7627 12.7627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5048-0.3087 ( 3468 PWs) bands (ev): -47.8699 -47.8699 -22.8472 -22.8472 -19.9211 -19.9183 -19.7564 -19.7526 -19.7234 -19.7222 -18.0129 -18.0125 -7.9222 -7.9221 -5.0464 -5.0439 -4.7594 -4.7554 -4.3700 -4.3671 -0.4838 -0.4831 0.9059 0.9070 1.7405 1.7415 4.6600 4.6618 9.7273 9.7289 11.0254 11.0270 12.8524 12.8553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5048-0.1305 ( 3457 PWs) bands (ev): -47.8703 -47.8703 -22.8540 -22.8539 -19.9226 -19.9178 -19.7575 -19.7524 -19.7244 -19.7216 -18.0189 -18.0183 -7.8937 -7.8935 -5.0120 -5.0080 -4.7467 -4.7417 -4.3086 -4.3060 -0.3656 -0.3640 0.7175 0.7195 1.7183 1.7197 4.8593 4.8619 9.2446 9.2466 10.8683 10.8700 12.9424 12.9487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5048 0.0477 ( 3459 PWs) bands (ev): -47.8706 -47.8706 -22.8639 -22.8639 -19.9160 -19.9115 -19.7477 -19.7439 -19.7235 -19.7196 -18.0438 -18.0432 -7.8480 -7.8479 -5.1153 -5.1136 -4.6118 -4.6093 -4.2243 -4.2230 -0.2238 -0.2218 0.4996 0.5017 1.7006 1.7015 5.0629 5.0647 9.0288 9.0307 10.1413 10.1427 13.1732 13.1775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5048-1.1995 ( 3452 PWs) bands (ev): -47.8707 -47.8707 -22.8689 -22.8689 -19.9093 -19.9093 -19.7392 -19.7392 -19.7199 -19.7199 -18.0596 -18.0596 -7.8236 -7.8236 -5.1705 -5.1705 -4.5508 -4.5508 -4.1791 -4.1791 -0.1561 -0.1561 0.4015 0.4015 1.6939 1.6939 5.1486 5.1486 9.0413 9.0413 9.7366 9.7366 13.2242 13.2242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0231 0.0753 ( 3459 PWs) bands (ev): -47.8709 -47.8709 -22.8856 -22.8856 -19.9161 -19.9159 -19.7478 -19.7473 -19.7228 -19.7227 -17.9917 -17.9914 -7.8332 -7.8331 -5.0273 -5.0230 -4.4651 -4.4649 -4.3964 -4.3915 -0.2314 -0.2314 0.6003 0.6039 1.4318 1.4380 4.9289 4.9289 7.8968 7.8989 12.0956 12.0993 13.2756 13.2793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0231 0.2534 ( 3466 PWs) bands (ev): -47.8707 -47.8707 -22.8746 -22.8744 -19.9160 -19.9126 -19.7454 -19.7431 -19.7279 -19.7229 -18.0167 -18.0163 -7.7869 -7.7868 -5.1363 -5.1322 -4.5631 -4.5621 -4.2588 -4.2529 -0.2785 -0.2771 0.4667 0.4709 1.5601 1.5677 4.9289 4.9300 8.3465 8.3497 11.8082 11.8118 12.9974 12.9990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0231 0.4316 ( 3456 PWs) bands (ev): -47.8703 -47.8703 -22.8532 -22.8531 -19.9241 -19.9174 -19.7554 -19.7516 -19.7320 -19.7263 -18.0211 -18.0205 -7.7676 -7.7675 -5.1507 -5.1472 -4.7045 -4.7016 -4.2348 -4.2302 -0.4390 -0.4361 0.4645 0.4694 1.7159 1.7227 4.8553 4.8571 9.1557 9.1591 11.6282 11.6310 12.6216 12.6226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0231 0.6098 ( 3459 PWs) bands (ev): -47.8699 -47.8699 -22.8349 -22.8348 -19.9336 -19.9284 -19.7697 -19.7645 -19.7323 -19.7292 -18.0073 -18.0067 -7.7796 -7.7794 -5.1542 -5.1521 -4.7659 -4.7622 -4.2828 -4.2800 -0.5956 -0.5931 0.5646 0.5684 1.8047 1.8090 4.7460 4.7482 10.0786 10.0811 11.5042 11.5062 12.1571 12.1594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0231-0.6374 ( 3456 PWs) bands (ev): -47.8698 -47.8698 -22.8337 -22.8336 -19.9325 -19.9284 -19.7689 -19.7641 -19.7314 -19.7296 -18.0014 -18.0010 -7.7997 -7.7995 -5.1702 -5.1677 -4.7616 -4.7596 -4.3106 -4.3076 -0.6306 -0.6292 0.6680 0.6696 1.7845 1.7852 4.6367 4.6389 10.2729 10.2750 11.6153 11.6180 12.0925 12.0951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0231-0.4592 ( 3458 PWs) bands (ev): -47.8700 -47.8700 -22.8494 -22.8493 -19.9242 -19.9192 -19.7565 -19.7533 -19.7305 -19.7264 -18.0020 -18.0017 -7.8230 -7.8229 -5.1036 -5.0988 -4.7687 -4.7665 -4.3184 -4.3127 -0.5405 -0.5398 0.7312 0.7322 1.6761 1.6784 4.5896 4.5916 9.4098 9.4123 12.0512 12.0547 12.7429 12.7452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0231-0.2810 ( 3459 PWs) bands (ev): -47.8704 -47.8704 -22.8696 -22.8695 -19.9191 -19.9159 -19.7499 -19.7482 -19.7279 -19.7234 -17.9905 -17.9904 -7.8515 -7.8514 -4.9290 -4.9233 -4.7695 -4.7667 -4.3683 -4.3595 -0.4057 -0.4052 0.7664 0.7679 1.5301 1.5327 4.6594 4.6611 8.5251 8.5274 12.2195 12.2223 13.7023 13.7063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0231-0.1029 ( 3466 PWs) bands (ev): -47.8708 -47.8708 -22.8833 -22.8832 -19.9188 -19.9173 -19.7508 -19.7497 -19.7248 -19.7221 -17.9788 -17.9787 -7.8624 -7.8623 -4.8758 -4.8734 -4.6504 -4.6407 -4.4154 -4.4045 -0.2905 -0.2902 0.7378 0.7389 1.4196 1.4215 4.8150 4.8162 7.9598 7.9615 12.2464 12.2478 13.8542 13.8583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1492 0.1970 ( 3460 PWs) bands (ev): -47.8707 -47.8707 -22.8762 -22.8762 -19.9182 -19.9160 -19.7507 -19.7487 -19.7234 -19.7208 -17.9999 -17.9995 -7.8765 -7.8764 -4.9843 -4.9806 -4.5898 -4.5865 -4.3624 -4.3561 -0.2620 -0.2617 0.6811 0.6829 1.5264 1.5301 4.9055 4.9066 8.1978 8.2001 11.6247 11.6270 13.1997 13.2052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1492 0.3751 ( 3454 PWs) bands (ev): -47.8703 -47.8703 -22.8594 -22.8593 -19.9214 -19.9162 -19.7544 -19.7497 -19.7279 -19.7229 -18.0126 -18.0121 -7.8131 -7.8130 -5.1017 -5.0979 -4.7086 -4.7056 -4.2771 -4.2724 -0.4081 -0.4067 0.5896 0.5916 1.6694 1.6733 4.8045 4.8069 8.9681 8.9711 11.5622 11.5653 13.0566 13.0597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1492 0.5533 ( 3465 PWs) bands (ev): -47.8699 -47.8699 -22.8403 -22.8402 -19.9316 -19.9249 -19.7688 -19.7609 -19.7294 -19.7261 -18.0051 -18.0043 -7.7753 -7.7751 -5.1847 -5.1816 -4.7493 -4.7450 -4.2885 -4.2854 -0.5673 -0.5653 0.5659 0.5676 1.7848 1.7873 4.7152 4.7185 9.9384 9.9413 11.6008 11.6040 12.2529 12.2541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1492 0.7315 ( 3457 PWs) bands (ev): -47.8698 -47.8698 -22.8330 -22.8329 -19.9361 -19.9300 -19.7748 -19.7663 -19.7292 -19.7274 -17.9979 -17.9972 -7.7713 -7.7711 -5.2155 -5.2131 -4.7397 -4.7364 -4.3153 -4.3138 -0.6307 -0.6288 0.5880 0.5887 1.8186 1.8188 4.6686 4.6722 10.5347 10.5377 11.5516 11.5533 11.8099 11.8143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1492-0.5157 ( 3461 PWs) bands (ev): -47.8700 -47.8700 -22.8436 -22.8435 -19.9288 -19.9226 -19.7652 -19.7581 -19.7289 -19.7255 -18.0046 -18.0039 -7.7954 -7.7953 -5.1586 -5.1550 -4.7593 -4.7551 -4.2969 -4.2931 -0.5549 -0.5535 0.6248 0.6258 1.7572 1.7593 4.6823 4.6854 9.7509 9.7537 11.7144 11.7182 12.4471 12.4479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1492-0.3375 ( 3457 PWs) bands (ev): -47.8703 -47.8703 -22.8628 -22.8627 -19.9203 -19.9163 -19.7532 -19.7495 -19.7267 -19.7224 -18.0050 -18.0046 -7.8477 -7.8476 -5.0318 -5.0274 -4.7231 -4.7208 -4.3199 -4.3144 -0.3993 -0.3986 0.6893 0.6907 1.6290 1.6322 4.7609 4.7629 8.7965 8.7992 11.7236 11.7269 13.2572 13.2616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1492-0.1593 ( 3465 PWs) bands (ev): -47.8707 -47.8707 -22.8778 -22.8778 -19.9194 -19.9179 -19.7524 -19.7511 -19.7227 -19.7207 -17.9896 -17.9894 -7.9049 -7.9048 -4.8849 -4.8818 -4.6258 -4.6190 -4.4183 -4.4097 -0.2623 -0.2622 0.7663 0.7674 1.4944 1.4966 4.8794 4.8804 8.0908 8.0925 11.7537 11.7553 13.2774 13.2819 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 0.1492 0.0188 ( 3459 PWs) bands (ev): -47.8709 -47.8709 -22.8827 -22.8827 -19.9200 -19.9195 -19.7533 -19.7528 -19.7208 -19.7207 -17.9837 -17.9835 -7.9199 -7.9199 -4.8541 -4.8523 -4.5253 -4.5232 -4.4813 -4.4812 -0.2083 -0.2083 0.7726 0.7733 1.4456 1.4468 4.9500 4.9500 7.8617 7.8622 11.7391 11.7398 13.1803 13.1829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2754 0.3187 ( 3460 PWs) bands (ev): -47.8703 -47.8703 -22.8594 -22.8594 -19.9208 -19.9175 -19.7550 -19.7516 -19.7237 -19.7213 -18.0089 -18.0085 -7.9094 -7.9092 -4.9584 -4.9538 -4.7494 -4.7454 -4.3518 -4.3477 -0.3696 -0.3689 0.7943 0.7948 1.6643 1.6653 4.7998 4.8017 8.9116 8.9137 11.2999 11.3018 13.0620 13.0680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2754 0.4968 ( 3463 PWs) bands (ev): -47.8699 -47.8699 -22.8444 -22.8444 -19.9271 -19.9211 -19.7643 -19.7564 -19.7262 -19.7233 -18.0076 -18.0069 -7.8329 -7.8327 -5.1297 -5.1261 -4.7695 -4.7644 -4.3120 -4.3085 -0.5265 -0.5250 0.6936 0.6944 1.7670 1.7676 4.6881 4.6915 9.8482 9.8505 11.3062 11.3093 12.6409 12.6430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2754 0.6750 ( 3471 PWs) bands (ev): -47.8698 -47.8698 -22.8350 -22.8350 -19.9351 -19.9277 -19.7745 -19.7643 -19.7271 -19.7250 -17.9993 -17.9984 -7.7860 -7.7857 -5.2192 -5.2165 -4.7338 -4.7298 -4.3256 -4.3234 -0.6016 -0.5995 0.6093 0.6102 1.8198 1.8202 4.6622 4.6665 10.7129 10.7158 11.2290 11.2319 11.8675 11.8687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2754 0.8532 ( 3467 PWs) bands (ev): -47.8699 -47.8699 -22.8399 -22.8399 -19.9322 -19.9245 -19.7706 -19.7609 -19.7274 -19.7242 -18.0067 -18.0058 -7.7825 -7.7822 -5.1979 -5.1947 -4.7388 -4.7339 -4.2956 -4.2934 -0.5451 -0.5427 0.5623 0.5638 1.8032 1.8043 4.7298 4.7339 10.2173 10.2200 11.1510 11.1539 12.2541 12.2551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2754-0.3940 ( 3462 PWs) bands (ev): -47.8703 -47.8703 -22.8553 -22.8553 -19.9223 -19.9165 -19.7569 -19.7507 -19.7261 -19.7218 -18.0209 -18.0202 -7.8289 -7.8287 -5.1063 -5.1028 -4.7179 -4.7136 -4.2662 -4.2632 -0.3892 -0.3872 0.5854 0.5869 1.7215 1.7230 4.8582 4.8611 9.2582 9.2608 10.9592 10.9613 13.1212 13.1250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2754-0.2158 ( 3452 PWs) bands (ev): -47.8706 -47.8706 -22.8690 -22.8690 -19.9192 -19.9159 -19.7523 -19.7495 -19.7220 -19.7199 -18.0153 -18.0148 -7.9115 -7.9113 -4.9865 -4.9837 -4.6079 -4.6067 -4.3322 -4.3286 -0.2299 -0.2291 0.6915 0.6921 1.6094 1.6106 4.9852 4.9865 8.4594 8.4614 10.9802 10.9812 12.9182 12.9237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2754-0.0376 ( 3444 PWs) bands (ev): -47.8708 -47.8708 -22.8740 -22.8740 -19.9222 -19.9205 -19.7561 -19.7546 -19.7199 -19.7195 -17.9981 -17.9978 -7.9766 -7.9765 -4.8444 -4.8422 -4.5237 -4.5235 -4.4762 -4.4741 -0.1641 -0.1641 0.8197 0.8198 1.5340 1.5344 5.0330 5.0330 8.0714 8.0721 11.2019 11.2026 12.5459 12.5491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2754 0.1405 ( 3456 PWs) bands (ev): -47.8706 -47.8706 -22.8703 -22.8703 -19.9216 -19.9207 -19.7557 -19.7549 -19.7209 -19.7201 -17.9974 -17.9973 -7.9741 -7.9740 -4.8022 -4.8007 -4.6554 -4.6498 -4.4487 -4.4421 -0.2231 -0.2228 0.8610 0.8612 1.5601 1.5608 4.9488 4.9495 8.2452 8.2466 11.3225 11.3230 12.6300 12.6320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4016 0.4404 ( 3469 PWs) bands (ev): -47.8699 -47.8699 -22.8450 -22.8449 -19.9229 -19.9194 -19.7588 -19.7539 -19.7243 -19.7228 -18.0135 -18.0131 -7.9132 -7.9129 -5.0559 -5.0533 -4.7682 -4.7637 -4.3551 -4.3522 -0.4874 -0.4863 0.8721 0.8739 1.7541 1.7556 4.6788 4.6812 9.8818 9.8832 10.9453 10.9472 12.7069 12.7098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4016 0.6186 ( 3462 PWs) bands (ev): -47.8698 -47.8698 -22.8385 -22.8385 -19.9296 -19.9234 -19.7679 -19.7591 -19.7259 -19.7239 -18.0047 -18.0040 -7.8350 -7.8348 -5.1660 -5.1633 -4.7638 -4.7591 -4.3297 -4.3264 -0.5779 -0.5763 0.7276 0.7288 1.7983 1.7991 4.6363 4.6401 10.5754 10.5767 10.8738 10.8777 12.3972 12.4010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4016 0.7967 ( 3469 PWs) bands (ev): -47.8699 -47.8699 -22.8406 -22.8405 -19.9314 -19.9239 -19.7699 -19.7602 -19.7269 -19.7238 -18.0071 -18.0062 -7.7921 -7.7918 -5.1887 -5.1854 -4.7434 -4.7384 -4.2983 -4.2959 -0.5386 -0.5363 0.5833 0.5846 1.8003 1.8009 4.7255 4.7296 10.2007 10.2032 11.1128 11.1158 12.3107 12.3117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4016 0.9749 ( 3466 PWs) bands (ev): -47.8703 -47.8703 -22.8515 -22.8514 -19.9235 -19.9167 -19.7586 -19.7512 -19.7267 -19.7220 -18.0288 -18.0279 -7.8056 -7.8054 -5.1487 -5.1457 -4.7113 -4.7064 -4.2410 -4.2395 -0.3889 -0.3861 0.5082 0.5108 1.7635 1.7651 4.9001 4.9035 9.7133 9.7153 10.3934 10.3951 13.0614 13.0629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4016-0.2723 ( 3465 PWs) bands (ev): -47.8706 -47.8706 -22.8621 -22.8620 -19.9182 -19.9128 -19.7503 -19.7463 -19.7232 -19.7201 -18.0409 -18.0402 -7.8808 -7.8806 -5.0665 -5.0648 -4.6222 -4.6197 -4.2498 -4.2487 -0.2134 -0.2116 0.5575 0.5603 1.7033 1.7058 5.0693 5.0711 9.0261 9.0277 10.1372 10.1387 13.0065 13.0117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4016-0.0941 ( 3434 PWs) bands (ev): -47.8707 -47.8707 -22.8646 -22.8645 -19.9222 -19.9170 -19.7557 -19.7512 -19.7208 -19.7196 -18.0266 -18.0261 -7.9759 -7.9757 -4.9329 -4.9316 -4.5633 -4.5632 -4.3494 -4.3482 -0.1261 -0.1260 0.7265 0.7293 1.6456 1.6485 5.1325 5.1325 8.5388 8.5400 10.3793 10.3801 12.4886 12.4935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4016 0.0841 ( 3448 PWs) bands (ev): -47.8706 -47.8706 -22.8603 -22.8602 -19.9249 -19.9226 -19.7593 -19.7573 -19.7215 -19.7209 -18.0108 -18.0106 -8.0233 -8.0231 -4.7897 -4.7877 -4.6618 -4.6600 -4.4353 -4.4327 -0.1802 -0.1795 0.9093 0.9110 1.6289 1.6306 5.0341 5.0347 8.5515 8.5526 10.8602 10.8607 12.1083 12.1110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4016 0.2622 ( 3466 PWs) bands (ev): -47.8702 -47.8702 -22.8533 -22.8532 -19.9219 -19.9209 -19.7566 -19.7557 -19.7228 -19.7221 -18.0121 -18.0120 -7.9928 -7.9925 -4.8717 -4.8693 -4.7358 -4.7339 -4.4196 -4.4175 -0.3258 -0.3250 0.9577 0.9586 1.6811 1.6822 4.8392 4.8397 9.0625 9.0639 11.0475 11.0481 12.4229 12.4255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4817-0.4115 ( 3469 PWs) bands (ev): -47.8698 -47.8698 -22.8415 -22.8414 -19.9237 -19.9197 -19.7589 -19.7539 -19.7264 -19.7241 -18.0111 -18.0107 -7.8869 -7.8867 -5.1221 -5.1193 -4.7566 -4.7532 -4.3502 -4.3464 -0.5500 -0.5489 0.8666 0.8682 1.7541 1.7550 4.5888 4.5912 10.2082 10.2097 10.9960 10.9984 12.5580 12.5611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4817-0.2334 ( 3464 PWs) bands (ev): -47.8700 -47.8700 -22.8452 -22.8452 -19.9271 -19.9211 -19.7634 -19.7563 -19.7277 -19.7243 -18.0056 -18.0050 -7.8184 -7.8182 -5.1362 -5.1325 -4.7665 -4.7620 -4.3076 -4.3036 -0.5388 -0.5375 0.6758 0.6763 1.7504 1.7519 4.6713 4.6744 9.7158 9.7184 11.5755 11.5790 12.6221 12.6234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4817-0.0552 ( 3459 PWs) bands (ev): -47.8703 -47.8703 -22.8536 -22.8536 -19.9231 -19.9166 -19.7570 -19.7507 -19.7283 -19.7231 -18.0241 -18.0234 -7.7902 -7.7901 -5.1530 -5.1498 -4.7054 -4.7012 -4.2410 -4.2377 -0.4068 -0.4042 0.4977 0.5008 1.7349 1.7388 4.8724 4.8753 9.3332 9.3361 10.9977 10.9997 12.9343 12.9354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4817 0.1229 ( 3456 PWs) bands (ev): -47.8706 -47.8706 -22.8610 -22.8609 -19.9168 -19.9106 -19.7468 -19.7429 -19.7257 -19.7213 -18.0512 -18.0506 -7.8288 -7.8286 -5.1288 -5.1268 -4.6162 -4.6137 -4.2065 -4.2040 -0.2256 -0.2227 0.4312 0.4358 1.7260 1.7319 5.0835 5.0852 9.1796 9.1820 10.0882 10.0890 12.9229 12.9261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4817-1.1242 ( 3447 PWs) bands (ev): -47.8707 -47.8707 -22.8600 -22.8598 -19.9198 -19.9118 -19.7517 -19.7451 -19.7228 -19.7209 -18.0526 -18.0520 -7.9212 -7.9209 -5.0195 -5.0187 -4.5797 -4.5796 -4.2609 -4.2595 -0.1150 -0.1150 0.5397 0.5445 1.7250 1.7319 5.1882 5.1882 9.1438 9.1442 9.7035 9.7055 12.6298 12.6344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4817-0.9460 ( 3450 PWs) bands (ev): -47.8705 -47.8705 -22.8519 -22.8518 -19.9265 -19.9200 -19.7603 -19.7550 -19.7245 -19.7226 -18.0323 -18.0317 -8.0032 -8.0029 -4.8694 -4.8672 -4.6688 -4.6658 -4.3524 -4.3516 -0.1615 -0.1599 0.7865 0.7917 1.7148 1.7211 5.1108 5.1120 9.1171 9.1180 10.1512 10.1526 12.2634 12.2685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4817-0.7679 ( 3454 PWs) bands (ev): -47.8702 -47.8702 -22.8446 -22.8445 -19.9256 -19.9230 -19.7601 -19.7581 -19.7263 -19.7238 -18.0206 -18.0203 -8.0188 -8.0184 -4.8853 -4.8838 -4.7197 -4.7173 -4.4080 -4.4068 -0.2968 -0.2953 0.9809 0.9837 1.7080 1.7110 4.8935 4.8945 9.4697 9.4705 10.7528 10.7541 12.0543 12.0580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4817-0.5897 ( 3469 PWs) bands (ev): -47.8699 -47.8699 -22.8416 -22.8415 -19.9220 -19.9196 -19.7556 -19.7543 -19.7265 -19.7237 -18.0193 -18.0192 -7.9667 -7.9664 -5.0482 -5.0467 -4.7092 -4.7082 -4.3925 -4.3904 -0.4472 -0.4459 0.9924 0.9939 1.7332 1.7342 4.6771 4.6780 10.1029 10.1033 10.7546 10.7560 12.5113 12.5138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3555-0.2898 ( 3464 PWs) bands (ev): -47.8700 -47.8700 -22.8511 -22.8510 -19.9225 -19.9179 -19.7548 -19.7517 -19.7291 -19.7251 -18.0030 -18.0027 -7.8456 -7.8455 -5.0813 -5.0763 -4.7710 -4.7686 -4.3341 -4.3283 -0.5240 -0.5232 0.7829 0.7838 1.6696 1.6714 4.5780 4.5800 9.3748 9.3770 11.8940 11.8971 12.8738 12.8765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3555-0.1117 ( 3455 PWs) bands (ev): -47.8703 -47.8703 -22.8605 -22.8604 -19.9215 -19.9163 -19.7531 -19.7494 -19.7300 -19.7244 -18.0097 -18.0092 -7.7924 -7.7923 -5.1137 -5.1096 -4.7008 -4.6988 -4.2728 -4.2675 -0.4233 -0.4220 0.5623 0.5652 1.6468 1.6521 4.7821 4.7841 8.8861 8.8893 11.9079 11.9123 12.9615 12.9645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3555 0.0665 ( 3456 PWs) bands (ev): -47.8706 -47.8706 -22.8665 -22.8664 -19.9160 -19.9106 -19.7443 -19.7413 -19.7286 -19.7230 -18.0402 -18.0398 -7.7828 -7.7827 -5.1674 -5.1640 -4.5885 -4.5871 -4.2028 -4.1980 -0.2576 -0.2547 0.3813 0.3865 1.6612 1.6692 5.0197 5.0209 8.6975 8.7008 11.0725 11.0742 12.7776 12.7796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3555 0.2446 ( 3443 PWs) bands (ev): -47.8707 -47.8707 -22.8629 -22.8628 -19.9165 -19.9082 -19.7457 -19.7391 -19.7246 -19.7227 -18.0606 -18.0602 -7.8393 -7.8390 -5.1110 -5.1082 -4.5635 -4.5634 -4.2051 -4.2009 -0.1364 -0.1363 0.3635 0.3690 1.7167 1.7261 5.1640 5.1641 8.8673 8.8700 10.3408 10.3416 12.4286 12.4317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3555-1.0025 ( 3451 PWs) bands (ev): -47.8705 -47.8705 -22.8502 -22.8500 -19.9249 -19.9154 -19.7570 -19.7495 -19.7274 -19.7247 -18.0491 -18.0484 -7.9262 -7.9259 -4.9675 -4.9651 -4.6581 -4.6554 -4.2821 -4.2789 -0.1838 -0.1805 0.5700 0.5771 1.7677 1.7770 5.1346 5.1357 9.4026 9.4043 10.0455 10.0470 12.2017 12.2050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3555-0.8243 ( 3454 PWs) bands (ev): -47.8702 -47.8702 -22.8384 -22.8382 -19.9290 -19.9236 -19.7628 -19.7588 -19.7305 -19.7265 -18.0291 -18.0287 -7.9785 -7.9781 -4.9118 -4.9093 -4.7518 -4.7481 -4.3553 -4.3526 -0.3154 -0.3127 0.8383 0.8446 1.7608 1.7678 4.9358 4.9375 10.0943 10.0953 10.2860 10.2879 12.1108 12.1155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3555-0.6462 ( 3459 PWs) bands (ev): -47.8699 -47.8699 -22.8362 -22.8361 -19.9250 -19.9214 -19.7579 -19.7559 -19.7309 -19.7264 -18.0217 -18.0215 -7.9670 -7.9666 -5.0584 -5.0556 -4.7029 -4.7020 -4.3790 -4.3754 -0.4368 -0.4349 0.9788 0.9816 1.7247 1.7271 4.6836 4.6850 10.4680 10.4687 10.7410 10.7434 12.1401 12.1430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3555-0.4680 ( 3467 PWs) bands (ev): -47.8698 -47.8698 -22.8422 -22.8420 -19.9217 -19.9175 -19.7526 -19.7516 -19.7291 -19.7249 -18.0147 -18.0146 -7.9116 -7.9114 -5.1184 -5.1143 -4.7244 -4.7237 -4.3639 -4.3587 -0.5182 -0.5167 0.9399 0.9416 1.7002 1.7006 4.5339 4.5355 10.0318 10.0326 11.2828 11.2846 12.4650 12.4674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2293-0.1681 ( 3460 PWs) bands (ev): -47.8704 -47.8704 -22.8680 -22.8679 -19.9200 -19.9159 -19.7498 -19.7480 -19.7304 -19.7248 -17.9938 -17.9936 -7.8121 -7.8121 -5.0239 -5.0187 -4.7227 -4.7204 -4.3287 -4.3207 -0.4214 -0.4212 0.6725 0.6750 1.5427 1.5475 4.6751 4.6768 8.5878 8.5906 12.4514 12.4565 13.4478 13.4522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2293 0.0100 ( 3465 PWs) bands (ev): -47.8707 -47.8707 -22.8753 -22.8752 -19.9163 -19.9125 -19.7448 -19.7427 -19.7292 -19.7239 -18.0146 -18.0142 -7.7722 -7.7721 -5.1445 -5.1400 -4.5576 -4.5562 -4.2577 -4.2513 -0.2866 -0.2851 0.4447 0.4495 1.5455 1.5540 4.9142 4.9152 8.3094 8.3127 12.1542 12.1597 12.8655 12.8669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2293 0.1882 ( 3455 PWs) bands (ev): -47.8708 -47.8708 -22.8717 -22.8715 -19.9142 -19.9083 -19.7417 -19.7370 -19.7256 -19.7246 -18.0458 -18.0458 -7.7740 -7.7739 -5.1801 -5.1760 -4.5235 -4.5234 -4.1932 -4.1873 -0.1788 -0.1787 0.3014 0.3068 1.6253 1.6356 5.0765 5.0765 8.4422 8.4455 11.4347 11.4371 12.3528 12.3553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2293 0.3664 ( 3461 PWs) bands (ev): -47.8706 -47.8706 -22.8561 -22.8559 -19.9211 -19.9117 -19.7502 -19.7439 -19.7295 -19.7260 -18.0515 -18.0509 -7.8294 -7.8292 -5.0841 -5.0807 -4.6255 -4.6237 -4.2215 -4.2163 -0.2330 -0.2285 0.3925 0.4003 1.7393 1.7498 5.0915 5.0920 8.9627 8.9657 11.0180 11.0198 11.9796 11.9825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2293-0.8808 ( 3459 PWs) bands (ev): -47.8702 -47.8702 -22.8383 -22.8382 -19.9298 -19.9225 -19.7627 -19.7577 -19.7332 -19.7285 -18.0327 -18.0321 -7.8925 -7.8922 -4.9779 -4.9760 -4.7602 -4.7562 -4.2991 -4.2949 -0.3809 -0.3768 0.6353 0.6429 1.7969 1.8056 4.9493 4.9503 9.7669 9.7690 10.9748 10.9769 11.8293 11.8321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2293-0.7026 ( 3465 PWs) bands (ev): -47.8699 -47.8699 -22.8321 -22.8319 -19.9290 -19.9256 -19.7626 -19.7604 -19.7340 -19.7294 -18.0191 -18.0188 -7.9162 -7.9158 -5.0667 -5.0641 -4.7353 -4.7337 -4.3456 -4.3415 -0.4882 -0.4856 0.8428 0.8478 1.7587 1.7637 4.7117 4.7132 10.4352 10.4367 11.1907 11.1937 11.8115 11.8134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2293-0.5245 ( 3468 PWs) bands (ev): -47.8698 -47.8698 -22.8402 -22.8400 -19.9236 -19.9187 -19.7537 -19.7526 -19.7322 -19.7273 -18.0134 -18.0133 -7.8972 -7.8969 -5.1258 -5.1211 -4.7274 -4.7268 -4.3492 -4.3433 -0.5227 -0.5209 0.9080 0.9102 1.6825 1.6831 4.5199 4.5217 10.0142 10.0151 11.6923 11.6939 12.1914 12.1944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2293-0.3463 ( 3460 PWs) bands (ev): -47.8700 -47.8700 -22.8547 -22.8546 -19.9204 -19.9158 -19.7495 -19.7487 -19.7306 -19.7254 -18.0008 -18.0008 -7.8582 -7.8581 -5.0493 -5.0428 -4.7734 -4.7731 -4.3501 -4.3423 -0.5034 -0.5021 0.8425 0.8441 1.6034 1.6044 4.5034 4.5053 9.2144 9.2161 12.1457 12.1485 12.9062 12.9100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1031-0.0464 ( 3467 PWs) bands (ev): -47.8708 -47.8708 -22.8822 -22.8822 -19.9175 -19.9152 -19.7479 -19.7463 -19.7273 -19.7234 -17.9892 -17.9889 -7.8063 -7.8062 -5.0321 -5.0274 -4.5694 -4.5630 -4.3535 -4.3443 -0.2992 -0.2990 0.5974 0.6013 1.4426 1.4491 4.8296 4.8307 8.0498 8.0523 12.5573 12.5639 13.3371 13.3409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1031 0.1317 ( 3472 PWs) bands (ev): -47.8709 -47.8709 -22.8811 -22.8810 -19.9139 -19.9115 -19.7426 -19.7409 -19.7249 -19.7247 -18.0175 -18.0171 -7.7698 -7.7697 -5.1612 -5.1566 -4.4823 -4.4822 -4.2599 -4.2537 -0.2186 -0.2186 0.3989 0.4039 1.5081 1.5174 4.9801 4.9801 8.1122 8.1153 12.1611 12.1670 12.7378 12.7380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1031 0.3099 ( 3465 PWs) bands (ev): -47.8707 -47.8707 -22.8663 -22.8661 -19.9174 -19.9108 -19.7443 -19.7413 -19.7307 -19.7252 -18.0380 -18.0376 -7.7676 -7.7675 -5.1663 -5.1622 -4.5844 -4.5837 -4.2030 -4.1972 -0.2698 -0.2663 0.3478 0.3544 1.6498 1.6596 5.0058 5.0064 8.6136 8.6171 11.7392 11.7425 12.2830 12.2851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1031 0.4881 ( 3467 PWs) bands (ev): -47.8703 -47.8703 -22.8445 -22.8444 -19.9277 -19.9200 -19.7592 -19.7551 -19.7336 -19.7287 -18.0294 -18.0288 -7.8040 -7.8039 -5.0839 -5.0812 -4.7360 -4.7327 -4.2457 -4.2410 -0.4373 -0.4331 0.4876 0.4948 1.7753 1.7838 4.9185 4.9190 9.4185 9.4215 11.5622 11.5647 11.9883 11.9913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1031-0.7591 ( 3466 PWs) bands (ev): -47.8699 -47.8699 -22.8315 -22.8314 -19.9322 -19.9290 -19.7668 -19.7647 -19.7343 -19.7305 -18.0131 -18.0127 -7.8399 -7.8397 -5.0923 -5.0914 -4.7706 -4.7679 -4.3072 -4.3036 -0.5656 -0.5627 0.6769 0.6820 1.7987 1.8040 4.7454 4.7464 10.2399 10.2412 11.4753 11.4796 11.8769 11.8789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1031-0.5809 ( 3456 PWs) bands (ev): -47.8698 -47.8698 -22.8367 -22.8365 -19.9275 -19.9233 -19.7600 -19.7584 -19.7329 -19.7296 -18.0078 -18.0077 -7.8518 -7.8515 -5.1391 -5.1352 -4.7488 -4.7483 -4.3273 -4.3224 -0.5787 -0.5770 0.7971 0.7993 1.7241 1.7251 4.5686 4.5702 10.0989 10.1005 11.8536 11.8557 12.0390 12.0398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1031-0.4028 ( 3461 PWs) bands (ev): -47.8700 -47.8700 -22.8541 -22.8539 -19.9211 -19.9163 -19.7501 -19.7494 -19.7312 -19.7261 -18.0004 -18.0004 -7.8489 -7.8488 -5.0589 -5.0527 -4.7731 -4.7727 -4.3425 -4.3348 -0.5104 -0.5091 0.8207 0.8222 1.6060 1.6074 4.5083 4.5102 9.2295 9.2314 12.2231 12.2262 12.8631 12.8669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1031-0.2246 ( 3463 PWs) bands (ev): -47.8704 -47.8704 -22.8717 -22.8716 -19.9191 -19.9156 -19.7490 -19.7473 -19.7294 -19.7244 -17.9859 -17.9858 -7.8371 -7.8370 -4.8956 -4.8889 -4.8050 -4.8015 -4.3678 -4.3578 -0.4117 -0.4109 0.7633 0.7647 1.4894 1.4912 4.6220 4.6238 8.4587 8.4610 12.4706 12.4727 13.8193 13.8219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0461 0.1506 ( 3458 PWs) bands (ev): -47.8708 -47.8708 -22.8745 -22.8745 -19.9116 -19.9114 -19.7422 -19.7418 -19.7211 -19.7209 -18.0370 -18.0366 -7.8259 -7.8258 -5.1437 -5.1409 -4.5227 -4.5226 -4.2302 -4.2265 -0.1804 -0.1803 0.4573 0.4596 1.6064 1.6113 5.0732 5.0733 8.4264 8.4291 10.7405 10.7408 13.1054 13.1070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0461 0.3287 ( 3453 PWs) bands (ev): -47.8706 -47.8706 -22.8645 -22.8644 -19.9151 -19.9102 -19.7449 -19.7414 -19.7261 -19.7209 -18.0474 -18.0469 -7.8044 -7.8043 -5.1623 -5.1600 -4.6015 -4.5993 -4.1973 -4.1942 -0.2388 -0.2361 0.4093 0.4132 1.6972 1.7026 5.0560 5.0577 8.9549 8.9577 10.3966 10.3976 13.0440 13.0460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0461 0.5069 ( 3468 PWs) bands (ev): -47.8703 -47.8703 -22.8483 -22.8482 -19.9251 -19.9181 -19.7593 -19.7531 -19.7282 -19.7239 -18.0298 -18.0290 -7.8265 -7.8263 -5.1044 -5.1013 -4.7275 -4.7227 -4.2524 -4.2502 -0.3919 -0.3887 0.5367 0.5412 1.7735 1.7784 4.9134 4.9164 9.7525 9.7549 10.4294 10.4307 12.7695 12.7720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0461 0.6850 ( 3469 PWs) bands (ev): -47.8699 -47.8699 -22.8383 -22.8382 -19.9290 -19.9238 -19.7660 -19.7591 -19.7280 -19.7254 -18.0128 -18.0122 -7.8614 -7.8611 -5.1013 -5.0985 -4.7725 -4.7682 -4.3177 -4.3153 -0.5194 -0.5172 0.7277 0.7310 1.7902 1.7933 4.7241 4.7273 10.4449 10.4463 10.6855 10.6873 12.3174 12.3199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0461-0.5621 ( 3469 PWs) bands (ev): -47.8698 -47.8698 -22.8415 -22.8414 -19.9237 -19.9197 -19.7589 -19.7539 -19.7264 -19.7241 -18.0111 -18.0107 -7.8869 -7.8867 -5.1221 -5.1193 -4.7566 -4.7532 -4.3502 -4.3464 -0.5500 -0.5489 0.8666 0.8682 1.7541 1.7550 4.5888 4.5912 10.2082 10.2097 10.9960 10.9984 12.5580 12.5611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0461-0.3839 ( 3476 PWs) bands (ev): -47.8700 -47.8700 -22.8528 -22.8527 -19.9189 -19.9165 -19.7515 -19.7503 -19.7247 -19.7221 -18.0074 -18.0073 -7.9047 -7.9046 -5.0379 -5.0338 -4.7558 -4.7545 -4.3810 -4.3761 -0.4922 -0.4917 0.9077 0.9084 1.6846 1.6853 4.5867 4.5879 9.3787 9.3805 11.4351 11.4370 13.0321 13.0349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0461-0.2058 ( 3464 PWs) bands (ev): -47.8703 -47.8703 -22.8647 -22.8646 -19.9193 -19.9171 -19.7525 -19.7507 -19.7242 -19.7215 -17.9992 -17.9990 -7.9069 -7.9067 -4.9028 -4.8976 -4.7650 -4.7628 -4.3885 -4.3821 -0.3795 -0.3793 0.8338 0.8343 1.6055 1.6069 4.7341 4.7355 8.6782 8.6803 11.6506 11.6524 13.4002 13.4042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0461-0.0276 ( 3455 PWs) bands (ev): -47.8707 -47.8707 -22.8733 -22.8733 -19.9178 -19.9152 -19.7503 -19.7479 -19.7231 -19.7204 -18.0095 -18.0090 -7.8756 -7.8755 -5.0188 -5.0154 -4.5894 -4.5879 -4.3290 -4.3241 -0.2516 -0.2510 0.6485 0.6501 1.5677 1.5710 4.9430 4.9442 8.3255 8.3278 11.3338 11.3355 13.1088 13.1141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1723 0.2723 ( 3454 PWs) bands (ev): -47.8706 -47.8706 -22.8656 -22.8656 -19.9164 -19.9123 -19.7485 -19.7449 -19.7231 -19.7196 -18.0371 -18.0365 -7.8578 -7.8577 -5.0967 -5.0947 -4.6077 -4.6055 -4.2431 -4.2410 -0.2273 -0.2257 0.5361 0.5376 1.6766 1.6773 5.0418 5.0436 8.8338 8.8360 10.4083 10.4094 13.1357 13.1403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1723 0.4504 ( 3465 PWs) bands (ev): -47.8703 -47.8703 -22.8522 -22.8522 -19.9232 -19.9165 -19.7583 -19.7509 -19.7268 -19.7219 -18.0280 -18.0272 -7.8008 -7.8006 -5.1552 -5.1521 -4.7083 -4.7035 -4.2397 -4.2379 -0.3908 -0.3881 0.5030 0.5053 1.7586 1.7597 4.8948 4.8982 9.6274 9.6296 10.4995 10.5013 13.0910 13.0923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1723 0.6286 ( 3466 PWs) bands (ev): -47.8699 -47.8699 -22.8398 -22.8398 -19.9316 -19.9242 -19.7702 -19.7605 -19.7269 -19.7239 -18.0079 -18.0070 -7.7972 -7.7969 -5.1832 -5.1800 -4.7454 -4.7404 -4.2993 -4.2973 -0.5371 -0.5347 0.5895 0.5913 1.8048 1.8060 4.7310 4.7352 10.3359 10.3383 10.9370 10.9396 12.3002 12.3014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1723 0.8067 ( 3462 PWs) bands (ev): -47.8698 -47.8698 -22.8385 -22.8385 -19.9296 -19.9234 -19.7679 -19.7591 -19.7259 -19.7239 -18.0047 -18.0040 -7.8350 -7.8348 -5.1660 -5.1633 -4.7638 -4.7591 -4.3297 -4.3264 -0.5779 -0.5763 0.7276 0.7288 1.7983 1.7991 4.6363 4.6401 10.5754 10.5767 10.8738 10.8777 12.3972 12.4010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1723-0.4404 ( 3472 PWs) bands (ev): -47.8700 -47.8700 -22.8475 -22.8475 -19.9223 -19.9185 -19.7579 -19.7529 -19.7242 -19.7223 -18.0108 -18.0104 -7.8984 -7.8982 -5.0599 -5.0566 -4.7731 -4.7684 -4.3526 -4.3491 -0.4966 -0.4958 0.8531 0.8541 1.7418 1.7427 4.6586 4.6609 9.6955 9.6973 11.1424 11.1445 12.8972 12.9012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1723-0.2622 ( 3469 PWs) bands (ev): -47.8703 -47.8703 -22.8587 -22.8586 -19.9203 -19.9193 -19.7546 -19.7537 -19.7222 -19.7215 -18.0064 -18.0063 -7.9631 -7.9629 -4.8681 -4.8641 -4.7561 -4.7540 -4.4150 -4.4111 -0.3482 -0.3478 0.9176 0.9180 1.6548 1.6558 4.7961 4.7969 8.8651 8.8668 11.2639 11.2645 12.7943 12.7969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1723-0.0841 ( 3455 PWs) bands (ev): -47.8706 -47.8706 -22.8671 -22.8671 -19.9225 -19.9206 -19.7566 -19.7550 -19.7209 -19.7202 -18.0036 -18.0033 -7.9855 -7.9853 -4.8237 -4.8216 -4.6455 -4.6426 -4.4320 -4.4273 -0.2098 -0.2094 0.8608 0.8615 1.5899 1.5906 4.9806 4.9813 8.3554 8.3567 11.1270 11.1277 12.4750 12.4781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1723 0.0941 ( 3446 PWs) bands (ev): -47.8707 -47.8707 -22.8706 -22.8706 -19.9196 -19.9158 -19.7528 -19.7495 -19.7202 -19.7193 -18.0202 -18.0197 -7.9400 -7.9398 -4.9741 -4.9720 -4.5397 -4.5396 -4.3452 -4.3428 -0.1531 -0.1531 0.6898 0.6907 1.6029 1.6030 5.0852 5.0852 8.3438 8.3453 10.6873 10.6874 12.7250 12.7301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2985 0.3940 ( 3464 PWs) bands (ev): -47.8702 -47.8702 -22.8499 -22.8498 -19.9242 -19.9181 -19.7591 -19.7530 -19.7261 -19.7226 -18.0266 -18.0258 -7.8637 -7.8635 -5.0619 -5.0584 -4.7391 -4.7340 -4.2753 -4.2737 -0.3724 -0.3699 0.6236 0.6269 1.7576 1.7608 4.8993 4.9023 9.6391 9.6409 10.4449 10.4466 12.8824 12.8867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2985 0.5721 ( 3465 PWs) bands (ev): -47.8699 -47.8699 -22.8391 -22.8391 -19.9324 -19.9249 -19.7709 -19.7612 -19.7274 -19.7243 -18.0075 -18.0066 -7.7876 -7.7874 -5.1922 -5.1891 -4.7408 -4.7360 -4.2967 -4.2949 -0.5436 -0.5411 0.5686 0.5705 1.8079 1.8094 4.7353 4.7395 10.3526 10.3553 10.9701 10.9725 12.2510 12.2522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2985 0.7503 ( 3471 PWs) bands (ev): -47.8698 -47.8698 -22.8350 -22.8350 -19.9351 -19.9277 -19.7745 -19.7643 -19.7271 -19.7250 -17.9993 -17.9984 -7.7860 -7.7857 -5.2192 -5.2165 -4.7338 -4.7298 -4.3256 -4.3234 -0.6016 -0.5995 0.6093 0.6102 1.8198 1.8202 4.6622 4.6665 10.7129 10.7158 11.2290 11.2319 11.8675 11.8687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2985 0.9284 ( 3470 PWs) bands (ev): -47.8699 -47.8699 -22.8408 -22.8408 -19.9282 -19.9224 -19.7656 -19.7579 -19.7264 -19.7240 -18.0114 -18.0107 -7.8552 -7.8550 -5.1112 -5.1081 -4.7735 -4.7685 -4.3166 -4.3140 -0.5165 -0.5146 0.7207 0.7231 1.7869 1.7890 4.7152 4.7187 10.2237 10.2252 10.8463 10.8487 12.4493 12.4516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2985-0.3187 ( 3463 PWs) bands (ev): -47.8702 -47.8702 -22.8501 -22.8500 -19.9239 -19.9202 -19.7586 -19.7552 -19.7244 -19.7226 -18.0188 -18.0184 -7.9634 -7.9631 -4.9159 -4.9114 -4.7628 -4.7573 -4.3609 -4.3590 -0.3334 -0.3320 0.8601 0.8631 1.7165 1.7195 4.8731 4.8750 9.3099 9.3112 10.7855 10.7867 12.5190 12.5248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2985-0.1405 ( 3452 PWs) bands (ev): -47.8705 -47.8705 -22.8565 -22.8564 -19.9264 -19.9250 -19.7609 -19.7598 -19.7223 -19.7215 -18.0121 -18.0120 -8.0503 -8.0501 -4.7399 -4.7383 -4.6795 -4.6775 -4.4573 -4.4552 -0.1625 -0.1618 0.9625 0.9638 1.6368 1.6382 5.0577 5.0581 8.6369 8.6378 10.8228 10.8233 11.8344 11.8360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2985 0.0376 ( 3442 PWs) bands (ev): -47.8707 -47.8707 -22.8594 -22.8594 -19.9278 -19.9248 -19.7620 -19.7594 -19.7213 -19.7208 -18.0136 -18.0133 -8.0576 -8.0575 -4.7710 -4.7701 -4.5802 -4.5801 -4.4648 -4.4640 -0.0989 -0.0988 0.9219 0.9242 1.6221 1.6246 5.1467 5.1467 8.4576 8.4580 10.6445 10.6446 11.8052 11.8073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2985 0.2158 ( 3447 PWs) bands (ev): -47.8705 -47.8705 -22.8580 -22.8579 -19.9237 -19.9183 -19.7574 -19.7531 -19.7227 -19.7210 -18.0271 -18.0266 -7.9775 -7.9772 -4.9093 -4.9073 -4.6498 -4.6473 -4.3432 -4.3421 -0.1833 -0.1819 0.7625 0.7661 1.6847 1.6887 5.0720 5.0733 8.8555 8.8568 10.3820 10.3830 12.4618 12.4671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4247 0.5157 ( 3466 PWs) bands (ev): -47.8699 -47.8699 -22.8366 -22.8366 -19.9307 -19.9253 -19.7677 -19.7609 -19.7293 -19.7264 -18.0118 -18.0111 -7.8396 -7.8393 -5.1178 -5.1151 -4.7689 -4.7648 -4.3085 -4.3062 -0.5373 -0.5349 0.6772 0.6808 1.7992 1.8028 4.7349 4.7380 10.4577 10.4601 10.7816 10.7828 12.2411 12.2433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4247 0.6938 ( 3457 PWs) bands (ev): -47.8698 -47.8698 -22.8330 -22.8329 -19.9361 -19.9300 -19.7748 -19.7663 -19.7292 -19.7274 -17.9979 -17.9972 -7.7713 -7.7711 -5.2155 -5.2131 -4.7397 -4.7364 -4.3153 -4.3138 -0.6307 -0.6288 0.5880 0.5887 1.8186 1.8188 4.6686 4.6722 10.5347 10.5377 11.5516 11.5533 11.8099 11.8143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4247 0.8720 ( 3465 PWs) bands (ev): -47.8699 -47.8699 -22.8367 -22.8366 -19.9326 -19.9264 -19.7700 -19.7623 -19.7296 -19.7266 -18.0088 -18.0081 -7.7991 -7.7989 -5.1593 -5.1566 -4.7574 -4.7530 -4.2949 -4.2928 -0.5597 -0.5572 0.5939 0.5971 1.8076 1.8110 4.7421 4.7454 10.3095 10.3122 11.0458 11.0472 12.2191 12.2209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4247 1.0502 ( 3462 PWs) bands (ev): -47.8702 -47.8702 -22.8439 -22.8438 -19.9268 -19.9206 -19.7609 -19.7559 -19.7284 -19.7249 -18.0290 -18.0283 -7.9100 -7.9097 -4.9854 -4.9819 -4.7605 -4.7553 -4.3039 -4.3019 -0.3565 -0.3537 0.6968 0.7022 1.7724 1.7785 4.9240 4.9265 9.9136 9.9151 10.2725 10.2740 12.4972 12.5018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4247-0.1970 ( 3448 PWs) bands (ev): -47.8705 -47.8705 -22.8477 -22.8476 -19.9293 -19.9232 -19.7634 -19.7582 -19.7255 -19.7236 -18.0302 -18.0297 -8.0416 -8.0413 -4.8042 -4.8015 -4.6846 -4.6810 -4.3880 -4.3869 -0.1405 -0.1389 0.8702 0.8758 1.7121 1.7189 5.1287 5.1297 9.1842 9.1849 10.1846 10.1859 11.9637 11.9675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4247-0.0188 ( 3430 PWs) bands (ev): -47.8706 -47.8706 -22.8474 -22.8474 -19.9326 -19.9307 -19.7669 -19.7650 -19.7239 -19.7237 -18.0211 -18.0210 -8.1136 -8.1135 -4.6924 -4.6923 -4.6195 -4.6195 -4.4833 -4.4830 -0.0506 -0.0506 1.0288 1.0310 1.6516 1.6542 5.2245 5.2245 8.8234 8.8236 10.4586 10.4590 11.2194 11.2201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4247 0.1593 ( 3441 PWs) bands (ev): -47.8705 -47.8705 -22.8460 -22.8459 -19.9307 -19.9273 -19.7651 -19.7621 -19.7256 -19.7238 -18.0234 -18.0232 -8.0817 -8.0815 -4.7308 -4.7264 -4.6936 -4.6888 -4.4409 -4.4403 -0.1241 -0.1229 0.9928 0.9966 1.6791 1.6834 5.1285 5.1290 9.0710 9.0716 10.4504 10.4512 11.5412 11.5431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4247 0.3375 ( 3455 PWs) bands (ev): -47.8702 -47.8702 -22.8427 -22.8426 -19.9271 -19.9220 -19.7613 -19.7573 -19.7280 -19.7248 -18.0264 -18.0259 -7.9670 -7.9667 -4.9204 -4.9168 -4.7625 -4.7576 -4.3471 -4.3453 -0.3243 -0.3220 0.8290 0.8342 1.7513 1.7571 4.9181 4.9201 9.7939 9.7948 10.4084 10.4097 12.3396 12.3459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4587-0.3363 ( 3456 PWs) bands (ev): -47.8698 -47.8698 -22.8337 -22.8336 -19.9325 -19.9284 -19.7689 -19.7641 -19.7314 -19.7296 -18.0014 -18.0010 -7.7997 -7.7995 -5.1702 -5.1677 -4.7616 -4.7596 -4.3106 -4.3076 -0.6306 -0.6292 0.6680 0.6696 1.7845 1.7852 4.6367 4.6389 10.2729 10.2750 11.6153 11.6180 12.0925 12.0951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4587-0.1581 ( 3463 PWs) bands (ev): -47.8699 -47.8699 -22.8375 -22.8374 -19.9329 -19.9273 -19.7688 -19.7635 -19.7322 -19.7289 -18.0046 -18.0041 -7.7624 -7.7622 -5.1733 -5.1708 -4.7603 -4.7568 -4.2770 -4.2739 -0.6009 -0.5990 0.5450 0.5480 1.7873 1.7913 4.7262 4.7284 9.9002 9.9031 11.7966 11.7986 12.1996 12.2018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4587 0.0201 ( 3472 PWs) bands (ev): -47.8702 -47.8702 -22.8439 -22.8437 -19.9276 -19.9201 -19.7601 -19.7553 -19.7319 -19.7273 -18.0310 -18.0303 -7.8303 -7.8301 -5.0656 -5.0629 -4.7410 -4.7368 -4.2583 -4.2544 -0.4123 -0.4083 0.5303 0.5370 1.7847 1.7925 4.9281 4.9298 9.5970 9.5998 10.9461 10.9477 12.2934 12.2963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4587 0.1982 ( 3445 PWs) bands (ev): -47.8705 -47.8705 -22.8460 -22.8458 -19.9278 -19.9180 -19.7608 -19.7524 -19.7282 -19.7257 -18.0470 -18.0463 -7.9671 -7.9667 -4.9022 -4.8996 -4.6736 -4.6707 -4.3167 -4.3131 -0.1629 -0.1598 0.6443 0.6520 1.7749 1.7849 5.1528 5.1537 9.4891 9.4904 10.0624 10.0642 11.9298 11.9324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4587-1.0489 ( 3435 PWs) bands (ev): -47.8706 -47.8706 -22.8418 -22.8416 -19.9343 -19.9260 -19.7688 -19.7606 -19.7265 -19.7260 -18.0384 -18.0378 -8.0873 -8.0870 -4.7508 -4.7488 -4.6357 -4.6356 -4.4148 -4.4122 -0.0356 -0.0356 0.8829 0.8903 1.7331 1.7425 5.2714 5.2714 9.4024 9.4035 9.8582 9.8610 11.5836 11.5853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4587-0.8708 ( 3439 PWs) bands (ev): -47.8704 -47.8704 -22.8367 -22.8366 -19.9344 -19.9320 -19.7689 -19.7666 -19.7290 -19.7264 -18.0282 -18.0281 -8.1185 -8.1181 -4.7269 -4.7255 -4.6595 -4.6586 -4.4610 -4.4591 -0.0873 -0.0859 1.0775 1.0806 1.6805 1.6838 5.1782 5.1786 9.5082 9.5084 10.3903 10.3914 11.0949 11.0961 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 = 0.3333-0.4587-0.6926 ( 3459 PWs) bands (ev): -47.8701 -47.8701 -22.8348 -22.8346 -19.9299 -19.9264 -19.7639 -19.7612 -19.7318 -19.7272 -18.0276 -18.0274 -8.0459 -8.0454 -4.8996 -4.8975 -4.6823 -4.6813 -4.4129 -4.4099 -0.2619 -0.2598 1.0195 1.0238 1.7127 1.7172 4.9334 4.9344 10.0983 10.0988 10.5474 10.5492 11.7131 11.7169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4587-0.5144 ( 3462 PWs) bands (ev): -47.8699 -47.8699 -22.8338 -22.8337 -19.9283 -19.9247 -19.7626 -19.7593 -19.7323 -19.7282 -18.0184 -18.0181 -7.9153 -7.9149 -5.0659 -5.0635 -4.7431 -4.7414 -4.3445 -4.3410 -0.4878 -0.4854 0.8434 0.8480 1.7622 1.7667 4.7118 4.7136 10.4796 10.4812 10.9046 10.9064 12.0130 12.0157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3325-0.2146 ( 3447 PWs) bands (ev): -47.8700 -47.8700 -22.8428 -22.8427 -19.9294 -19.9241 -19.7625 -19.7601 -19.7331 -19.7294 -18.0013 -18.0009 -7.7680 -7.7679 -5.1556 -5.1520 -4.7633 -4.7615 -4.2817 -4.2773 -0.5950 -0.5944 0.5957 0.5975 1.7256 1.7293 4.6570 4.6582 9.5867 9.5896 12.2640 12.2661 12.4091 12.4102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3325-0.0364 ( 3463 PWs) bands (ev): -47.8703 -47.8703 -22.8499 -22.8498 -19.9258 -19.9185 -19.7560 -19.7534 -19.7337 -19.7282 -18.0237 -18.0231 -7.7674 -7.7673 -5.1347 -5.1315 -4.7147 -4.7122 -4.2308 -4.2259 -0.4525 -0.4489 0.4499 0.4560 1.7347 1.7427 4.8760 4.8766 9.2052 9.2086 11.8927 11.8958 12.2349 12.2370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3325 0.1418 ( 3456 PWs) bands (ev): -47.8705 -47.8705 -22.8523 -22.8521 -19.9233 -19.9130 -19.7535 -19.7457 -19.7296 -19.7266 -18.0528 -18.0522 -7.8617 -7.8614 -5.0352 -5.0318 -4.6405 -4.6385 -4.2432 -4.2381 -0.2166 -0.2121 0.4344 0.4426 1.7616 1.7724 5.1155 5.1158 9.0649 9.0677 10.9755 10.9774 11.7155 11.7182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3325 0.3199 ( 3446 PWs) bands (ev): -47.8706 -47.8706 -22.8458 -22.8456 -19.9293 -19.9171 -19.7629 -19.7510 -19.7273 -19.7265 -18.0551 -18.0543 -7.9930 -7.9927 -4.8733 -4.8699 -4.6198 -4.6198 -4.3314 -4.3269 -0.0611 -0.0611 0.6074 0.6153 1.7834 1.7952 5.2571 5.2571 9.2386 9.2400 10.2924 10.2943 11.3385 11.3397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3325-0.9272 ( 3430 PWs) bands (ev): -47.8704 -47.8704 -22.8357 -22.8355 -19.9349 -19.9271 -19.7693 -19.7618 -19.7305 -19.7276 -18.0386 -18.0381 -8.0759 -8.0756 -4.7476 -4.7461 -4.6970 -4.6935 -4.4131 -4.4092 -0.1008 -0.0987 0.9044 0.9124 1.7497 1.7596 5.1933 5.1938 9.7929 9.7937 10.1695 10.1722 11.2165 11.2171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3325-0.7491 ( 3447 PWs) bands (ev): -47.8701 -47.8701 -22.8308 -22.8306 -19.9314 -19.9281 -19.7653 -19.7627 -19.7340 -19.7286 -18.0294 -18.0293 -8.0635 -8.0630 -4.9069 -4.9040 -4.6561 -4.6553 -4.4230 -4.4193 -0.2400 -0.2378 1.0656 1.0688 1.6975 1.7003 4.9427 4.9439 10.4873 10.4879 10.6156 10.6167 11.3485 11.3490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3325-0.5709 ( 3444 PWs) bands (ev): -47.8698 -47.8698 -22.8324 -22.8321 -19.9270 -19.9226 -19.7588 -19.7569 -19.7346 -19.7286 -18.0235 -18.0234 -7.9703 -7.9698 -5.0659 -5.0623 -4.6893 -4.6887 -4.3748 -4.3701 -0.4244 -0.4221 0.9804 0.9838 1.7090 1.7119 4.6790 4.6806 10.5254 10.5272 11.2432 11.2452 11.6355 11.6365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3325-0.3927 ( 3456 PWs) bands (ev): -47.8698 -47.8698 -22.8367 -22.8365 -19.9275 -19.9233 -19.7600 -19.7584 -19.7329 -19.7296 -18.0078 -18.0077 -7.8518 -7.8515 -5.1391 -5.1352 -4.7488 -4.7483 -4.3273 -4.3224 -0.5787 -0.5770 0.7971 0.7993 1.7241 1.7251 4.5686 4.5702 10.0989 10.1005 11.8536 11.8557 12.0390 12.0398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2063-0.0929 ( 3454 PWs) bands (ev): -47.8703 -47.8703 -22.8585 -22.8584 -19.9227 -19.9168 -19.7523 -19.7505 -19.7328 -19.7266 -18.0115 -18.0110 -7.7628 -7.7627 -5.1412 -5.1371 -4.6950 -4.6937 -4.2514 -4.2458 -0.4451 -0.4433 0.4977 0.5019 1.6536 1.6606 4.7912 4.7925 8.9125 8.9159 12.2363 12.2423 12.7244 12.7263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2063 0.0853 ( 3462 PWs) bands (ev): -47.8706 -47.8706 -22.8630 -22.8628 -19.9182 -19.9107 -19.7455 -19.7418 -19.7302 -19.7252 -18.0442 -18.0437 -7.7826 -7.7824 -5.1497 -5.1459 -4.5977 -4.5966 -4.2011 -4.1956 -0.2587 -0.2548 0.3498 0.3568 1.6839 1.6938 5.0376 5.0383 8.7352 8.7386 11.3995 11.4018 12.2529 12.2556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2063 0.2635 ( 3454 PWs) bands (ev): -47.8707 -47.8707 -22.8571 -22.8569 -19.9208 -19.9099 -19.7513 -19.7414 -19.7264 -19.7249 -18.0616 -18.0611 -7.8735 -7.8732 -5.0440 -5.0405 -4.5805 -4.5804 -4.2361 -4.2310 -0.1135 -0.1135 0.3850 0.3916 1.7467 1.7580 5.1917 5.1917 8.8998 8.9025 10.6559 10.6574 11.7873 11.7899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2063 0.4416 ( 3444 PWs) bands (ev): -47.8705 -47.8705 -22.8435 -22.8432 -19.9293 -19.9188 -19.7624 -19.7530 -19.7295 -19.7268 -18.0484 -18.0477 -7.9732 -7.9728 -4.8823 -4.8795 -4.6788 -4.6761 -4.3257 -4.3213 -0.1575 -0.1542 0.6429 0.6512 1.7854 1.7962 5.1644 5.1649 9.4366 9.4382 10.3691 10.3710 11.5566 11.5585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2063-0.8055 ( 3449 PWs) bands (ev): -47.8701 -47.8701 -22.8331 -22.8329 -19.9312 -19.9260 -19.7649 -19.7609 -19.7334 -19.7284 -18.0308 -18.0305 -8.0141 -8.0136 -4.9034 -4.9015 -4.7121 -4.7097 -4.3851 -4.3813 -0.2854 -0.2826 0.9137 0.9204 1.7499 1.7575 4.9484 4.9495 10.2373 10.2385 10.5625 10.5646 11.5711 11.5727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2063-0.6273 ( 3450 PWs) bands (ev): -47.8698 -47.8698 -22.8330 -22.8328 -19.9264 -19.9220 -19.7580 -19.7562 -19.7341 -19.7281 -18.0239 -18.0238 -7.9784 -7.9779 -5.0656 -5.0620 -4.6829 -4.6825 -4.3804 -4.3757 -0.4156 -0.4135 1.0043 1.0069 1.7023 1.7038 4.6743 4.6759 10.5373 10.5386 11.0967 11.0972 11.7632 11.7649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2063-0.4492 ( 3468 PWs) bands (ev): -47.8698 -47.8698 -22.8402 -22.8400 -19.9236 -19.9187 -19.7537 -19.7526 -19.7322 -19.7273 -18.0134 -18.0133 -7.8972 -7.8969 -5.1258 -5.1211 -4.7274 -4.7268 -4.3492 -4.3433 -0.5227 -0.5209 0.9080 0.9102 1.6825 1.6831 4.5199 4.5217 10.0142 10.0151 11.6923 11.6939 12.1914 12.1944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2063-0.2710 ( 3460 PWs) bands (ev): -47.8700 -47.8700 -22.8495 -22.8493 -19.9245 -19.9194 -19.7556 -19.7538 -19.7319 -19.7275 -18.0007 -18.0005 -7.8132 -7.8131 -5.1071 -5.1022 -4.7671 -4.7658 -4.3137 -4.3076 -0.5471 -0.5464 0.7190 0.7202 1.6608 1.6635 4.5753 4.5770 9.3775 9.3801 12.2436 12.2472 12.6941 12.6968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0801 0.0288 ( 3459 PWs) bands (ev): -47.8707 -47.8707 -22.8716 -22.8715 -19.9156 -19.9117 -19.7448 -19.7422 -19.7278 -19.7225 -18.0263 -18.0258 -7.7867 -7.7866 -5.1537 -5.1499 -4.5722 -4.5714 -4.2336 -4.2284 -0.2688 -0.2670 0.4371 0.4413 1.6012 1.6085 4.9662 4.9674 8.4777 8.4810 11.4466 11.4490 12.9656 12.9667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0801 0.2070 ( 3460 PWs) bands (ev): -47.8708 -47.8708 -22.8690 -22.8688 -19.9136 -19.9079 -19.7417 -19.7375 -19.7243 -19.7228 -18.0540 -18.0539 -7.7974 -7.7973 -5.1682 -5.1650 -4.5399 -4.5398 -4.1873 -4.1826 -0.1634 -0.1634 0.3295 0.3344 1.6655 1.6745 5.1162 5.1163 8.6307 8.6338 10.7139 10.7148 12.6434 12.6460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0801 0.3852 ( 3455 PWs) bands (ev): -47.8706 -47.8706 -22.8554 -22.8552 -19.9210 -19.9121 -19.7512 -19.7452 -19.7276 -19.7242 -18.0521 -18.0515 -7.8583 -7.8581 -5.0632 -5.0606 -4.6339 -4.6316 -4.2329 -4.2291 -0.2153 -0.2116 0.4503 0.4572 1.7507 1.7598 5.1069 5.1081 9.1669 9.1695 10.3460 10.3471 12.3812 12.3845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0801 0.5633 ( 3458 PWs) bands (ev): -47.8702 -47.8702 -22.8403 -22.8402 -19.9285 -19.9220 -19.7621 -19.7573 -19.7306 -19.7266 -18.0310 -18.0303 -7.9188 -7.9184 -4.9644 -4.9614 -4.7624 -4.7577 -4.3119 -4.3090 -0.3558 -0.3524 0.7007 0.7072 1.7832 1.7907 4.9389 4.9408 9.9760 9.9778 10.3814 10.3828 12.2305 12.2342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0801-0.6838 ( 3461 PWs) bands (ev): -47.8699 -47.8699 -22.8355 -22.8353 -19.9266 -19.9230 -19.7607 -19.7576 -19.7310 -19.7270 -18.0195 -18.0192 -7.9357 -7.9353 -5.0605 -5.0580 -4.7333 -4.7317 -4.3568 -4.3534 -0.4678 -0.4657 0.8962 0.9001 1.7498 1.7537 4.7007 4.7025 10.5090 10.5102 10.7379 10.7397 12.1070 12.1101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0801-0.5056 ( 3467 PWs) bands (ev): -47.8698 -47.8698 -22.8422 -22.8420 -19.9217 -19.9175 -19.7526 -19.7516 -19.7291 -19.7249 -18.0147 -18.0146 -7.9116 -7.9114 -5.1184 -5.1143 -4.7244 -4.7237 -4.3639 -4.3587 -0.5182 -0.5167 0.9399 0.9416 1.7002 1.7006 4.5339 4.5355 10.0318 10.0326 11.2828 11.2846 12.4649 12.4674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0801-0.3275 ( 3469 PWs) bands (ev): -47.8700 -47.8700 -22.8536 -22.8534 -19.9203 -19.9163 -19.7514 -19.7497 -19.7283 -19.7241 -18.0032 -18.0031 -7.8700 -7.8700 -5.0518 -5.0463 -4.7689 -4.7675 -4.3567 -4.3502 -0.5053 -0.5044 0.8499 0.8511 1.6446 1.6458 4.5457 4.5474 9.2885 9.2904 11.8361 11.8387 12.9760 12.9793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0801-0.1493 ( 3451 PWs) bands (ev): -47.8703 -47.8703 -22.8646 -22.8645 -19.9203 -19.9160 -19.7518 -19.7488 -19.7287 -19.7236 -18.0013 -18.0010 -7.8228 -7.8227 -5.0483 -5.0437 -4.7144 -4.7128 -4.3145 -4.3082 -0.4133 -0.4128 0.6577 0.6598 1.5987 1.6031 4.7306 4.7324 8.7179 8.7208 12.0547 12.0591 13.2362 13.2405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0692-0.2258 ( 3452 PWs) bands (ev): -47.8707 -47.8707 -22.8689 -22.8689 -19.9093 -19.9093 -19.7392 -19.7392 -19.7199 -19.7199 -18.0596 -18.0596 -7.8236 -7.8236 -5.1705 -5.1705 -4.5508 -4.5508 -4.1792 -4.1792 -0.1561 -0.1561 0.4015 0.4015 1.6939 1.6939 5.1486 5.1486 9.0413 9.0413 9.7367 9.7367 13.2242 13.2242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0692-0.0477 ( 3459 PWs) bands (ev): -47.8706 -47.8706 -22.8639 -22.8639 -19.9160 -19.9115 -19.7477 -19.7439 -19.7235 -19.7196 -18.0438 -18.0432 -7.8480 -7.8479 -5.1153 -5.1136 -4.6118 -4.6093 -4.2243 -4.2230 -0.2238 -0.2218 0.4997 0.5017 1.7005 1.7015 5.0628 5.0647 9.0288 9.0307 10.1413 10.1427 13.1731 13.1775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0692 0.1305 ( 3457 PWs) bands (ev): -47.8703 -47.8703 -22.8540 -22.8539 -19.9226 -19.9178 -19.7575 -19.7524 -19.7244 -19.7216 -18.0189 -18.0183 -7.8937 -7.8935 -5.0120 -5.0080 -4.7467 -4.7417 -4.3086 -4.3060 -0.3656 -0.3640 0.7175 0.7195 1.7183 1.7197 4.8593 4.8619 9.2446 9.2466 10.8683 10.8700 12.9423 12.9487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0692 0.3087 ( 3468 PWs) bands (ev): -47.8699 -47.8699 -22.8472 -22.8472 -19.9211 -19.9183 -19.7564 -19.7526 -19.7234 -19.7222 -18.0129 -18.0125 -7.9222 -7.9221 -5.0464 -5.0439 -4.7594 -4.7554 -4.3700 -4.3671 -0.4838 -0.4831 0.9059 0.9071 1.7405 1.7415 4.6600 4.6618 9.7273 9.7289 11.0254 11.0270 12.8523 12.8553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0692-0.9385 ( 3480 PWs) bands (ev): -47.8698 -47.8698 -22.8453 -22.8453 -19.9177 -19.9177 -19.7517 -19.7517 -19.7219 -19.7219 -18.0158 -18.0158 -7.9293 -7.9293 -5.1032 -5.1032 -4.7240 -4.7240 -4.3888 -4.3888 -0.5260 -0.5260 0.9750 0.9750 1.7520 1.7520 4.5798 4.5798 10.2057 10.2057 10.6276 10.6276 12.7627 12.7627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0570-0.1041 ( 3453 PWs) bands (ev): -47.8706 -47.8706 -22.8633 -22.8632 -19.9151 -19.9102 -19.7454 -19.7417 -19.7253 -19.7204 -18.0503 -18.0498 -7.8146 -7.8145 -5.1550 -5.1531 -4.6080 -4.6056 -4.1969 -4.1948 -0.2311 -0.2284 0.4203 0.4238 1.7135 1.7178 5.0717 5.0735 9.1231 9.1254 10.1121 10.1131 13.1030 13.1056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0570 0.0740 ( 3459 PWs) bands (ev): -47.8703 -47.8703 -22.8548 -22.8548 -19.9225 -19.9164 -19.7568 -19.7504 -19.7272 -19.7223 -18.0224 -18.0216 -7.8052 -7.8050 -5.1373 -5.1339 -4.7088 -4.7046 -4.2512 -4.2480 -0.3985 -0.3963 0.5340 0.5362 1.7265 1.7292 4.8634 4.8664 9.2891 9.2919 10.9877 10.9897 13.0487 13.0508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0570 0.2522 ( 3464 PWs) bands (ev): -47.8700 -47.8700 -22.8465 -22.8464 -19.9253 -19.9199 -19.7615 -19.7548 -19.7264 -19.7234 -18.0070 -18.0064 -7.8445 -7.8443 -5.1091 -5.1052 -4.7740 -4.7692 -4.3204 -4.3164 -0.5238 -0.5227 0.7338 0.7342 1.7460 1.7469 4.6637 4.6667 9.6928 9.6951 11.4251 11.4281 12.7842 12.7871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0570 0.4304 ( 3466 PWs) bands (ev): -47.8698 -47.8698 -22.8431 -22.8430 -19.9216 -19.9183 -19.7564 -19.7524 -19.7249 -19.7229 -18.0131 -18.0128 -7.9045 -7.9044 -5.1132 -5.1108 -4.7484 -4.7452 -4.3635 -4.3601 -0.5388 -0.5380 0.9107 0.9120 1.7521 1.7528 4.5838 4.5857 10.2002 10.2015 10.8495 10.8517 12.6625 12.6657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0570-0.8168 ( 3470 PWs) bands (ev): -47.8699 -47.8699 -22.8435 -22.8434 -19.9209 -19.9191 -19.7545 -19.7540 -19.7250 -19.7229 -18.0182 -18.0182 -7.9647 -7.9644 -5.0443 -5.0434 -4.7105 -4.7103 -4.3975 -4.3963 -0.4521 -0.4510 0.9941 0.9951 1.7343 1.7349 4.6719 4.6724 9.9708 9.9716 10.7982 10.7990 12.7063 12.7101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0570-0.6386 ( 3458 PWs) bands (ev): -47.8702 -47.8702 -22.8475 -22.8474 -19.9247 -19.9216 -19.7593 -19.7567 -19.7252 -19.7231 -18.0195 -18.0191 -7.9938 -7.9935 -4.8911 -4.8879 -4.7479 -4.7436 -4.3865 -4.3850 -0.3150 -0.3136 0.9252 0.9283 1.7132 1.7165 4.8829 4.8843 9.3771 9.3782 10.7627 10.7638 12.2841 12.2889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0570-0.4604 ( 3453 PWs) bands (ev): -47.8705 -47.8705 -22.8558 -22.8557 -19.9236 -19.9171 -19.7569 -19.7518 -19.7236 -19.7216 -18.0349 -18.0343 -7.9617 -7.9615 -4.9383 -4.9364 -4.6521 -4.6493 -4.3159 -4.3152 -0.1815 -0.1798 0.7041 0.7086 1.7128 1.7181 5.0942 5.0956 9.0691 9.0704 10.1358 10.1373 12.5398 12.5456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0570-0.2823 ( 3442 PWs) bands (ev): -47.8707 -47.8707 -22.8637 -22.8636 -19.9163 -19.9098 -19.7471 -19.7422 -19.7219 -19.7200 -18.0556 -18.0551 -7.8822 -7.8820 -5.0806 -5.0800 -4.5678 -4.5678 -4.2275 -4.2264 -0.1319 -0.1319 0.4802 0.4840 1.7131 1.7185 5.1716 5.1717 9.1001 9.1004 9.7108 9.7123 12.8514 12.8556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1832 0.0176 ( 3466 PWs) bands (ev): -47.8703 -47.8703 -22.8495 -22.8494 -19.9250 -19.9179 -19.7580 -19.7526 -19.7303 -19.7253 -18.0278 -18.0271 -7.7913 -7.7911 -5.1357 -5.1326 -4.7160 -4.7119 -4.2374 -4.2339 -0.4181 -0.4147 0.4790 0.4840 1.7592 1.7654 4.8988 4.9012 9.4514 9.4545 10.9726 10.9743 12.6609 12.6625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1832 0.1957 ( 3462 PWs) bands (ev): -47.8700 -47.8700 -22.8416 -22.8416 -19.9305 -19.9242 -19.7667 -19.7600 -19.7301 -19.7267 -18.0041 -18.0034 -7.7776 -7.7774 -5.1729 -5.1696 -4.7553 -4.7514 -4.2882 -4.2846 -0.5717 -0.5701 0.5846 0.5861 1.7662 1.7690 4.6960 4.6989 9.7951 9.7980 11.8166 11.8204 12.3000 12.3012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1832 0.3739 ( 3462 PWs) bands (ev): -47.8698 -47.8698 -22.8376 -22.8375 -19.9283 -19.9236 -19.7642 -19.7586 -19.7293 -19.7269 -18.0063 -18.0058 -7.8437 -7.8435 -5.1468 -5.1438 -4.7620 -4.7591 -4.3277 -4.3239 -0.5846 -0.5832 0.7643 0.7661 1.7653 1.7662 4.6078 4.6104 10.2403 10.2422 11.3340 11.3360 12.2848 12.2870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1832 0.5521 ( 3465 PWs) bands (ev): -47.8699 -47.8699 -22.8374 -22.8373 -19.9250 -19.9216 -19.7589 -19.7561 -19.7296 -19.7258 -18.0200 -18.0197 -7.9517 -7.9513 -5.0560 -5.0537 -4.7235 -4.7218 -4.3695 -4.3663 -0.4542 -0.4523 0.9410 0.9442 1.7403 1.7433 4.6912 4.6929 10.4145 10.4152 10.6928 10.6952 12.2218 12.2251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1832-0.6951 ( 3448 PWs) bands (ev): -47.8701 -47.8701 -22.8390 -22.8388 -19.9277 -19.9253 -19.7619 -19.7603 -19.7291 -19.7254 -18.0237 -18.0237 -8.0479 -8.0475 -4.8932 -4.8917 -4.6780 -4.6777 -4.4268 -4.4248 -0.2681 -0.2664 1.0452 1.0468 1.7001 1.7009 4.9146 4.9153 9.7342 9.7345 10.7247 10.7267 11.7099 11.7125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1832-0.5169 ( 3445 PWs) bands (ev): -47.8705 -47.8705 -22.8436 -22.8435 -19.9316 -19.9264 -19.7659 -19.7613 -19.7268 -19.7246 -18.0288 -18.0284 -8.0746 -8.0743 -4.7498 -4.7457 -4.6964 -4.6917 -4.4199 -4.4185 -0.1200 -0.1185 0.9510 0.9565 1.7040 1.7105 5.1467 5.1474 9.2715 9.2721 10.2390 10.2402 11.6520 11.6543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1832-0.3387 ( 3452 PWs) bands (ev): -47.8706 -47.8706 -22.8509 -22.8508 -19.9275 -19.9181 -19.7612 -19.7525 -19.7247 -19.7235 -18.0454 -18.0448 -8.0084 -8.0081 -4.8801 -4.8787 -4.6080 -4.6079 -4.3395 -4.3375 -0.0749 -0.0749 0.6969 0.7035 1.7420 1.7510 5.2291 5.2291 9.2584 9.2594 9.7328 9.7356 12.1371 12.1409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1832-0.1606 ( 3455 PWs) bands (ev): -47.8705 -47.8705 -22.8542 -22.8541 -19.9219 -19.9132 -19.7531 -19.7469 -19.7267 -19.7236 -18.0506 -18.0499 -7.8875 -7.8872 -5.0305 -5.0282 -4.6424 -4.6398 -4.2507 -4.2477 -0.2018 -0.1985 0.5080 0.5144 1.7554 1.7638 5.1161 5.1175 9.3213 9.3233 10.0477 10.0489 12.4633 12.4669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3094 0.1393 ( 3460 PWs) bands (ev): -47.8699 -47.8699 -22.8355 -22.8355 -19.9336 -19.9285 -19.7692 -19.7648 -19.7330 -19.7298 -18.0057 -18.0052 -7.7660 -7.7659 -5.1610 -5.1590 -4.7668 -4.7635 -4.2759 -4.2729 -0.6090 -0.6068 0.5471 0.5507 1.7968 1.8012 4.7392 4.7409 9.9582 9.9608 11.7303 11.7323 12.1763 12.1788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3094 0.3175 ( 3460 PWs) bands (ev): -47.8698 -47.8698 -22.8321 -22.8320 -19.9341 -19.9307 -19.7706 -19.7667 -19.7321 -19.7307 -17.9994 -17.9991 -7.7813 -7.7811 -5.1781 -5.1761 -4.7631 -4.7615 -4.3031 -4.3007 -0.6530 -0.6518 0.6300 0.6313 1.7946 1.7951 4.6517 4.6536 10.2828 10.2846 11.6603 11.6635 12.1012 12.1044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3094 0.4956 ( 3464 PWs) bands (ev): -47.8699 -47.8699 -22.8326 -22.8324 -19.9298 -19.9263 -19.7642 -19.7613 -19.7333 -19.7292 -18.0169 -18.0166 -7.8915 -7.8912 -5.0726 -5.0705 -4.7530 -4.7509 -4.3324 -4.3287 -0.5126 -0.5100 0.7868 0.7917 1.7758 1.7808 4.7238 4.7255 10.4077 10.4092 11.1064 11.1089 11.9394 11.9417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3094 0.6738 ( 3454 PWs) bands (ev): -47.8701 -47.8701 -22.8336 -22.8334 -19.9307 -19.9263 -19.7645 -19.7612 -19.7327 -19.7279 -18.0293 -18.0290 -8.0334 -8.0329 -4.9013 -4.8992 -4.6951 -4.6935 -4.4002 -4.3967 -0.2700 -0.2676 0.9740 0.9798 1.7297 1.7360 4.9416 4.9427 10.2903 10.2913 10.4289 10.4307 11.7010 11.7036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3094-0.5734 ( 3439 PWs) bands (ev): -47.8704 -47.8704 -22.8344 -22.8343 -19.9351 -19.9336 -19.7696 -19.7681 -19.7299 -19.7271 -18.0290 -18.0290 -8.1275 -8.1272 -4.7318 -4.7301 -4.6459 -4.6456 -4.4661 -4.4640 -0.0779 -0.0765 1.1048 1.1062 1.6767 1.6773 5.1896 5.1901 9.6525 9.6528 10.4172 10.4185 10.9480 10.9494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3094-0.3952 ( 3418 PWs) bands (ev): -47.8705 -47.8705 -22.8379 -22.8378 -19.9367 -19.9299 -19.7712 -19.7644 -19.7273 -19.7270 -18.0354 -18.0349 -8.1179 -8.1177 -4.7004 -4.6981 -4.6470 -4.6468 -4.4446 -4.4419 -0.0196 -0.0195 0.9741 0.9812 1.7165 1.7253 5.2893 5.2893 9.4851 9.4861 9.9577 9.9603 11.2630 11.2658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3094-0.2170 ( 3449 PWs) bands (ev): -47.8705 -47.8705 -22.8420 -22.8418 -19.9307 -19.9210 -19.7644 -19.7556 -19.7292 -19.7265 -18.0445 -18.0438 -8.0072 -8.0068 -4.8398 -4.8370 -4.6875 -4.6844 -4.3518 -4.3480 -0.1409 -0.1381 0.7276 0.7357 1.7750 1.7853 5.1693 5.1700 9.5816 9.5824 10.0975 10.0995 11.6596 11.6612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3094-0.0389 ( 3470 PWs) bands (ev): -47.8702 -47.8702 -22.8410 -22.8408 -19.9288 -19.9213 -19.7614 -19.7565 -19.7326 -19.7281 -18.0321 -18.0314 -7.8597 -7.8595 -5.0211 -5.0186 -4.7529 -4.7488 -4.2769 -4.2728 -0.3997 -0.3956 0.5774 0.5846 1.7933 1.8017 4.9403 4.9416 9.6783 9.6808 10.9534 10.9552 12.0681 12.0710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5739-0.7126 ( 3452 PWs) bands (ev): -47.8698 -47.8698 -22.8297 -22.8297 -19.9352 -19.9352 -19.7716 -19.7716 -19.7326 -19.7326 -17.9965 -17.9965 -7.7549 -7.7549 -5.1859 -5.1859 -4.7686 -4.7686 -4.2901 -4.2901 -0.6878 -0.6878 0.5784 0.5784 1.8109 1.8109 4.6769 4.6769 10.2900 10.2900 11.6244 11.6244 12.2381 12.2381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5739-0.5345 ( 3465 PWs) bands (ev): -47.8699 -47.8699 -22.8318 -22.8316 -19.9330 -19.9297 -19.7678 -19.7658 -19.7343 -19.7308 -18.0110 -18.0106 -7.8153 -7.8151 -5.1067 -5.1065 -4.7757 -4.7729 -4.2952 -4.2918 -0.5875 -0.5847 0.6297 0.6347 1.8049 1.8102 4.7516 4.7522 10.1600 10.1615 11.5838 11.5879 11.9254 11.9277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5739-0.3563 ( 3454 PWs) bands (ev): -47.8702 -47.8702 -22.8344 -22.8342 -19.9312 -19.9247 -19.7645 -19.7596 -19.7338 -19.7289 -18.0327 -18.0322 -7.9592 -7.9588 -4.9193 -4.9189 -4.7488 -4.7452 -4.3463 -4.3419 -0.3316 -0.3281 0.7722 0.7799 1.7847 1.7936 4.9557 4.9564 9.9772 9.9787 10.9420 10.9449 11.4714 11.4735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5739-0.1782 ( 3430 PWs) bands (ev): -47.8704 -47.8704 -22.8337 -22.8336 -19.9361 -19.9298 -19.7706 -19.7645 -19.7308 -19.7278 -18.0356 -18.0352 -8.1011 -8.1008 -4.7353 -4.7347 -4.6793 -4.6764 -4.4356 -4.4319 -0.0863 -0.0845 0.9863 0.9936 1.7265 1.7353 5.1992 5.1997 9.8983 9.8996 10.1664 10.1695 11.1130 11.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5739-1.4253 ( 3424 PWs) bands (ev): -47.8705 -47.8705 -22.8325 -22.8325 -19.9380 -19.9380 -19.7722 -19.7722 -19.7284 -19.7284 -18.0312 -18.0312 -8.1594 -8.1594 -4.6630 -4.6630 -4.6324 -4.6324 -4.4820 -4.4820 0.0028 0.0028 1.1335 1.1335 1.6702 1.6702 5.3151 5.3151 9.6714 9.6714 10.2429 10.2429 10.6617 10.6617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 2.4468 ev ! total energy = -182.56021980 Ry Harris-Foulkes estimate = -182.56021979 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -125.01729135 Ry hartree contribution = 72.30175803 Ry xc contribution = -35.39775043 Ry ewald contribution = -94.44693605 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file NaNO2.save init_run : 111.71s CPU 157.96s WALL ( 1 calls) electrons : 273.59s CPU 278.69s WALL ( 1 calls) Called by init_run: wfcinit : 101.23s CPU 119.81s WALL ( 1 calls) potinit : 3.21s CPU 10.28s WALL ( 1 calls) Called by electrons: c_bands : 241.41s CPU 243.60s WALL ( 11 calls) sum_band : 30.64s CPU 31.17s WALL ( 11 calls) v_of_rho : 1.63s CPU 5.01s WALL ( 12 calls) v_h : 0.25s CPU 0.32s WALL ( 12 calls) v_xc : 1.36s CPU 3.02s WALL ( 12 calls) newd : 0.57s CPU 2.04s WALL ( 12 calls) mix_rho : 0.67s CPU 1.55s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.28s CPU 1.36s WALL ( 4508 calls) cegterg : 235.91s CPU 237.55s WALL ( 2156 calls) Called by sum_band: sum_band:bec : 0.50s CPU 1.08s WALL ( 2156 calls) addusdens : 0.20s CPU 0.25s WALL ( 11 calls) Called by *egterg: h_psi : 240.69s CPU 257.18s WALL ( 9073 calls) s_psi : 3.97s CPU 4.55s WALL ( 9073 calls) g_psi : 0.15s CPU 0.26s WALL ( 6721 calls) cdiaghg : 46.22s CPU 46.27s WALL ( 8877 calls) cegterg:over : 15.54s CPU 13.85s WALL ( 6721 calls) cegterg:upda : 1.00s CPU 2.98s WALL ( 6721 calls) cegterg:last : 0.47s CPU 1.25s WALL ( 2156 calls) Called by h_psi: h_psi:vloc : 225.64s CPU 238.37s WALL ( 9073 calls) h_psi:vnl : 14.90s CPU 18.46s WALL ( 9073 calls) add_vuspsi : 1.88s CPU 3.76s WALL ( 9073 calls) General routines calbec : 16.59s CPU 17.57s WALL ( 11229 calls) fft : 4.39s CPU 7.51s WALL ( 356 calls) ffts : 0.41s CPU 2.18s WALL ( 92 calls) fftw : 245.50s CPU 256.53s WALL ( 918212 calls) interpolate : 0.95s CPU 2.73s WALL ( 92 calls) Parallel routines fft_scatter : 198.12s CPU 205.89s WALL ( 918660 calls) PWSCF : 6m51.10s CPU 8m56.62s WALL This run was terminated on: 21:58:24 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=