Program PWSCF v.5.1.1 starts on 8Oct2015 at 19:43: 3 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 34 28 9 737 548 105 Max 35 29 10 739 565 108 Sum 1657 1365 457 35429 26673 5119 bravais-lattice index = 14 lattice parameter (alat) = 8.0531 a.u. unit-cell volume = 359.9598 (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)= 8.053143 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.651071 celldm(5)= -0.203105 celldm(6)= -0.145824 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.145824 0.989311 0.000000 ) a(3) = ( -0.203105 -0.688044 0.696667 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.147400 0.437113 ) b(2) = ( 0.000000 1.010805 0.998294 ) b(3) = ( 0.000000 0.000000 1.435407 ) 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 0.1794258), wk = 0.0052083 k( 3) = ( 0.0000000 0.0000000 0.3588516), wk = 0.0052083 k( 4) = ( 0.0000000 0.0000000 0.5382775), wk = 0.0052083 k( 5) = ( 0.0000000 0.0000000 -0.7177033), wk = 0.0026042 k( 6) = ( 0.0000000 0.1263506 0.1247867), wk = 0.0052083 k( 7) = ( 0.0000000 0.1263506 0.3042125), wk = 0.0052083 k( 8) = ( 0.0000000 0.1263506 0.4836383), wk = 0.0052083 k( 9) = ( 0.0000000 0.1263506 0.6630641), wk = 0.0052083 k( 10) = ( 0.0000000 0.1263506 -0.5929166), wk = 0.0052083 k( 11) = ( 0.0000000 0.1263506 -0.4134908), wk = 0.0052083 k( 12) = ( 0.0000000 0.1263506 -0.2340649), wk = 0.0052083 k( 13) = ( 0.0000000 0.1263506 -0.0546391), wk = 0.0052083 k( 14) = ( 0.0000000 0.2527012 0.2495734), wk = 0.0052083 k( 15) = ( 0.0000000 0.2527012 0.4289992), wk = 0.0052083 k( 16) = ( 0.0000000 0.2527012 0.6084250), wk = 0.0052083 k( 17) = ( 0.0000000 0.2527012 0.7878508), wk = 0.0052083 k( 18) = ( 0.0000000 0.2527012 -0.4681299), wk = 0.0052083 k( 19) = ( 0.0000000 0.2527012 -0.2887041), wk = 0.0052083 k( 20) = ( 0.0000000 0.2527012 -0.1092782), wk = 0.0052083 k( 21) = ( 0.0000000 0.2527012 0.0701476), wk = 0.0052083 k( 22) = ( 0.0000000 0.3790519 0.3743601), wk = 0.0052083 k( 23) = ( 0.0000000 0.3790519 0.5537859), wk = 0.0052083 k( 24) = ( 0.0000000 0.3790519 0.7332117), wk = 0.0052083 k( 25) = ( 0.0000000 0.3790519 0.9126375), wk = 0.0052083 k( 26) = ( 0.0000000 0.3790519 -0.3433432), wk = 0.0052083 k( 27) = ( 0.0000000 0.3790519 -0.1639174), wk = 0.0052083 k( 28) = ( 0.0000000 0.3790519 0.0155084), wk = 0.0052083 k( 29) = ( 0.0000000 0.3790519 0.1949343), wk = 0.0052083 k( 30) = ( 0.0000000 -0.5054025 -0.4991468), wk = 0.0026042 k( 31) = ( 0.0000000 -0.5054025 -0.3197210), wk = 0.0052083 k( 32) = ( 0.0000000 -0.5054025 -0.1402951), wk = 0.0052083 k( 33) = ( 0.0000000 -0.5054025 0.0391307), wk = 0.0052083 k( 34) = ( 0.0000000 -0.5054025 -1.2168500), wk = 0.0026042 k( 35) = ( 0.1666667 0.0245667 0.0728522), wk = 0.0052083 k( 36) = ( 0.1666667 0.0245667 0.2522780), wk = 0.0052083 k( 37) = ( 0.1666667 0.0245667 0.4317038), wk = 0.0052083 k( 38) = ( 0.1666667 0.0245667 0.6111296), wk = 0.0052083 k( 39) = ( 0.1666667 0.0245667 -0.6448511), wk = 0.0052083 k( 40) = ( 0.1666667 0.0245667 -0.4654253), wk = 0.0052083 k( 41) = ( 0.1666667 0.0245667 -0.2859995), wk = 0.0052083 k( 42) = ( 0.1666667 0.0245667 -0.1065737), wk = 0.0052083 k( 43) = ( 0.1666667 0.1509173 0.1976389), wk = 0.0052083 k( 44) = ( 0.1666667 0.1509173 0.3770647), wk = 0.0052083 k( 45) = ( 0.1666667 0.1509173 0.5564905), wk = 0.0052083 k( 46) = ( 0.1666667 0.1509173 0.7359163), wk = 0.0052083 k( 47) = ( 0.1666667 0.1509173 -0.5200644), wk = 0.0052083 k( 48) = ( 0.1666667 0.1509173 -0.3406386), wk = 0.0052083 k( 49) = ( 0.1666667 0.1509173 -0.1612128), wk = 0.0052083 k( 50) = ( 0.1666667 0.1509173 0.0182130), wk = 0.0052083 k( 51) = ( 0.1666667 0.2772679 0.3224256), wk = 0.0052083 k( 52) = ( 0.1666667 0.2772679 0.5018514), wk = 0.0052083 k( 53) = ( 0.1666667 0.2772679 0.6812772), wk = 0.0052083 k( 54) = ( 0.1666667 0.2772679 0.8607030), wk = 0.0052083 k( 55) = ( 0.1666667 0.2772679 -0.3952777), wk = 0.0052083 k( 56) = ( 0.1666667 0.2772679 -0.2158519), wk = 0.0052083 k( 57) = ( 0.1666667 0.2772679 -0.0364261), wk = 0.0052083 k( 58) = ( 0.1666667 0.2772679 0.1429997), wk = 0.0052083 k( 59) = ( 0.1666667 0.4036185 0.4472122), wk = 0.0052083 k( 60) = ( 0.1666667 0.4036185 0.6266381), wk = 0.0052083 k( 61) = ( 0.1666667 0.4036185 0.8060639), wk = 0.0052083 k( 62) = ( 0.1666667 0.4036185 0.9854897), wk = 0.0052083 k( 63) = ( 0.1666667 0.4036185 -0.2704910), wk = 0.0052083 k( 64) = ( 0.1666667 0.4036185 -0.0910652), wk = 0.0052083 k( 65) = ( 0.1666667 0.4036185 0.0883606), wk = 0.0052083 k( 66) = ( 0.1666667 0.4036185 0.2677864), wk = 0.0052083 k( 67) = ( 0.1666667 -0.4808358 -0.4262946), wk = 0.0052083 k( 68) = ( 0.1666667 -0.4808358 -0.2468688), wk = 0.0052083 k( 69) = ( 0.1666667 -0.4808358 -0.0674430), wk = 0.0052083 k( 70) = ( 0.1666667 -0.4808358 0.1119828), wk = 0.0052083 k( 71) = ( 0.1666667 -0.4808358 -1.1439979), wk = 0.0052083 k( 72) = ( 0.1666667 -0.4808358 -0.9645721), wk = 0.0052083 k( 73) = ( 0.1666667 -0.4808358 -0.7851462), wk = 0.0052083 k( 74) = ( 0.1666667 -0.4808358 -0.6057204), wk = 0.0052083 k( 75) = ( 0.1666667 -0.3544852 -0.3015079), wk = 0.0052083 k( 76) = ( 0.1666667 -0.3544852 -0.1220821), wk = 0.0052083 k( 77) = ( 0.1666667 -0.3544852 0.0573437), wk = 0.0052083 k( 78) = ( 0.1666667 -0.3544852 0.2367695), wk = 0.0052083 k( 79) = ( 0.1666667 -0.3544852 -1.0192112), wk = 0.0052083 k( 80) = ( 0.1666667 -0.3544852 -0.8397854), wk = 0.0052083 k( 81) = ( 0.1666667 -0.3544852 -0.6603596), wk = 0.0052083 k( 82) = ( 0.1666667 -0.3544852 -0.4809337), wk = 0.0052083 k( 83) = ( 0.1666667 -0.2281346 -0.1767212), wk = 0.0052083 k( 84) = ( 0.1666667 -0.2281346 0.0027046), wk = 0.0052083 k( 85) = ( 0.1666667 -0.2281346 0.1821304), wk = 0.0052083 k( 86) = ( 0.1666667 -0.2281346 0.3615562), wk = 0.0052083 k( 87) = ( 0.1666667 -0.2281346 -0.8944245), wk = 0.0052083 k( 88) = ( 0.1666667 -0.2281346 -0.7149987), wk = 0.0052083 k( 89) = ( 0.1666667 -0.2281346 -0.5355729), wk = 0.0052083 k( 90) = ( 0.1666667 -0.2281346 -0.3561470), wk = 0.0052083 k( 91) = ( 0.1666667 -0.1017840 -0.0519345), wk = 0.0052083 k( 92) = ( 0.1666667 -0.1017840 0.1274913), wk = 0.0052083 k( 93) = ( 0.1666667 -0.1017840 0.3069171), wk = 0.0052083 k( 94) = ( 0.1666667 -0.1017840 0.4863429), wk = 0.0052083 k( 95) = ( 0.1666667 -0.1017840 -0.7696378), wk = 0.0052083 k( 96) = ( 0.1666667 -0.1017840 -0.5902120), wk = 0.0052083 k( 97) = ( 0.1666667 -0.1017840 -0.4107862), wk = 0.0052083 k( 98) = ( 0.1666667 -0.1017840 -0.2313603), wk = 0.0052083 k( 99) = ( 0.3333333 0.0491333 0.1457043), wk = 0.0052083 k( 100) = ( 0.3333333 0.0491333 0.3251301), wk = 0.0052083 k( 101) = ( 0.3333333 0.0491333 0.5045560), wk = 0.0052083 k( 102) = ( 0.3333333 0.0491333 0.6839818), wk = 0.0052083 k( 103) = ( 0.3333333 0.0491333 -0.5719989), wk = 0.0052083 k( 104) = ( 0.3333333 0.0491333 -0.3925731), wk = 0.0052083 k( 105) = ( 0.3333333 0.0491333 -0.2131473), wk = 0.0052083 k( 106) = ( 0.3333333 0.0491333 -0.0337215), wk = 0.0052083 k( 107) = ( 0.3333333 0.1754839 0.2704910), wk = 0.0052083 k( 108) = ( 0.3333333 0.1754839 0.4499168), wk = 0.0052083 k( 109) = ( 0.3333333 0.1754839 0.6293427), wk = 0.0052083 k( 110) = ( 0.3333333 0.1754839 0.8087685), wk = 0.0052083 k( 111) = ( 0.3333333 0.1754839 -0.4472122), wk = 0.0052083 k( 112) = ( 0.3333333 0.1754839 -0.2677864), wk = 0.0052083 k( 113) = ( 0.3333333 0.1754839 -0.0883606), wk = 0.0052083 k( 114) = ( 0.3333333 0.1754839 0.0910652), wk = 0.0052083 k( 115) = ( 0.3333333 0.3018346 0.3952777), wk = 0.0052083 k( 116) = ( 0.3333333 0.3018346 0.5747035), wk = 0.0052083 k( 117) = ( 0.3333333 0.3018346 0.7541294), wk = 0.0052083 k( 118) = ( 0.3333333 0.3018346 0.9335552), wk = 0.0052083 k( 119) = ( 0.3333333 0.3018346 -0.3224256), wk = 0.0052083 k( 120) = ( 0.3333333 0.3018346 -0.1429997), wk = 0.0052083 k( 121) = ( 0.3333333 0.3018346 0.0364261), wk = 0.0052083 k( 122) = ( 0.3333333 0.3018346 0.2158519), wk = 0.0052083 k( 123) = ( 0.3333333 0.4281852 0.5200644), wk = 0.0052083 k( 124) = ( 0.3333333 0.4281852 0.6994902), wk = 0.0052083 k( 125) = ( 0.3333333 0.4281852 0.8789160), wk = 0.0052083 k( 126) = ( 0.3333333 0.4281852 1.0583419), wk = 0.0052083 k( 127) = ( 0.3333333 0.4281852 -0.1976389), wk = 0.0052083 k( 128) = ( 0.3333333 0.4281852 -0.0182130), wk = 0.0052083 k( 129) = ( 0.3333333 0.4281852 0.1612128), wk = 0.0052083 k( 130) = ( 0.3333333 0.4281852 0.3406386), wk = 0.0052083 k( 131) = ( 0.3333333 -0.4562692 -0.3534424), wk = 0.0052083 k( 132) = ( 0.3333333 -0.4562692 -0.1740166), wk = 0.0052083 k( 133) = ( 0.3333333 -0.4562692 0.0054092), wk = 0.0052083 k( 134) = ( 0.3333333 -0.4562692 0.1848350), wk = 0.0052083 k( 135) = ( 0.3333333 -0.4562692 -1.0711457), wk = 0.0052083 k( 136) = ( 0.3333333 -0.4562692 -0.8917199), wk = 0.0052083 k( 137) = ( 0.3333333 -0.4562692 -0.7122941), wk = 0.0052083 k( 138) = ( 0.3333333 -0.4562692 -0.5328683), wk = 0.0052083 k( 139) = ( 0.3333333 -0.3299186 -0.2286558), wk = 0.0052083 k( 140) = ( 0.3333333 -0.3299186 -0.0492299), wk = 0.0052083 k( 141) = ( 0.3333333 -0.3299186 0.1301959), wk = 0.0052083 k( 142) = ( 0.3333333 -0.3299186 0.3096217), wk = 0.0052083 k( 143) = ( 0.3333333 -0.3299186 -0.9463590), wk = 0.0052083 k( 144) = ( 0.3333333 -0.3299186 -0.7669332), wk = 0.0052083 k( 145) = ( 0.3333333 -0.3299186 -0.5875074), wk = 0.0052083 k( 146) = ( 0.3333333 -0.3299186 -0.4080816), wk = 0.0052083 k( 147) = ( 0.3333333 -0.2035679 -0.1038691), wk = 0.0052083 k( 148) = ( 0.3333333 -0.2035679 0.0755568), wk = 0.0052083 k( 149) = ( 0.3333333 -0.2035679 0.2549826), wk = 0.0052083 k( 150) = ( 0.3333333 -0.2035679 0.4344084), wk = 0.0052083 k( 151) = ( 0.3333333 -0.2035679 -0.8215723), wk = 0.0052083 k( 152) = ( 0.3333333 -0.2035679 -0.6421465), wk = 0.0052083 k( 153) = ( 0.3333333 -0.2035679 -0.4627207), wk = 0.0052083 k( 154) = ( 0.3333333 -0.2035679 -0.2832949), wk = 0.0052083 k( 155) = ( 0.3333333 -0.0772173 0.0209176), wk = 0.0052083 k( 156) = ( 0.3333333 -0.0772173 0.2003435), wk = 0.0052083 k( 157) = ( 0.3333333 -0.0772173 0.3797693), wk = 0.0052083 k( 158) = ( 0.3333333 -0.0772173 0.5591951), wk = 0.0052083 k( 159) = ( 0.3333333 -0.0772173 -0.6967856), wk = 0.0052083 k( 160) = ( 0.3333333 -0.0772173 -0.5173598), wk = 0.0052083 k( 161) = ( 0.3333333 -0.0772173 -0.3379340), wk = 0.0052083 k( 162) = ( 0.3333333 -0.0772173 -0.1585082), wk = 0.0052083 k( 163) = ( -0.5000000 -0.0737000 -0.2185565), wk = 0.0026042 k( 164) = ( -0.5000000 -0.0737000 -0.0391307), wk = 0.0052083 k( 165) = ( -0.5000000 -0.0737000 0.1402951), wk = 0.0052083 k( 166) = ( -0.5000000 -0.0737000 0.3197210), wk = 0.0052083 k( 167) = ( -0.5000000 -0.0737000 -0.9362598), wk = 0.0026042 k( 168) = ( -0.5000000 0.0526507 -0.0937698), wk = 0.0052083 k( 169) = ( -0.5000000 0.0526507 0.0856560), wk = 0.0052083 k( 170) = ( -0.5000000 0.0526507 0.2650818), wk = 0.0052083 k( 171) = ( -0.5000000 0.0526507 0.4445077), wk = 0.0052083 k( 172) = ( -0.5000000 0.0526507 -0.8114731), wk = 0.0052083 k( 173) = ( -0.5000000 0.0526507 -0.6320473), wk = 0.0052083 k( 174) = ( -0.5000000 0.0526507 -0.4526214), wk = 0.0052083 k( 175) = ( -0.5000000 0.0526507 -0.2731956), wk = 0.0052083 k( 176) = ( -0.5000000 0.1790013 0.0310169), wk = 0.0052083 k( 177) = ( -0.5000000 0.1790013 0.2104427), wk = 0.0052083 k( 178) = ( -0.5000000 0.1790013 0.3898685), wk = 0.0052083 k( 179) = ( -0.5000000 0.1790013 0.5692943), wk = 0.0052083 k( 180) = ( -0.5000000 0.1790013 -0.6866864), wk = 0.0052083 k( 181) = ( -0.5000000 0.1790013 -0.5072606), wk = 0.0052083 k( 182) = ( -0.5000000 0.1790013 -0.3278347), wk = 0.0052083 k( 183) = ( -0.5000000 0.1790013 -0.1484089), wk = 0.0052083 k( 184) = ( -0.5000000 0.3053519 0.1558036), wk = 0.0052083 k( 185) = ( -0.5000000 0.3053519 0.3352294), wk = 0.0052083 k( 186) = ( -0.5000000 0.3053519 0.5146552), wk = 0.0052083 k( 187) = ( -0.5000000 0.3053519 0.6940810), wk = 0.0052083 k( 188) = ( -0.5000000 0.3053519 -0.5618997), wk = 0.0052083 k( 189) = ( -0.5000000 0.3053519 -0.3824739), wk = 0.0052083 k( 190) = ( -0.5000000 0.3053519 -0.2030480), wk = 0.0052083 k( 191) = ( -0.5000000 0.3053519 -0.0236222), wk = 0.0052083 k( 192) = ( -0.5000000 -0.5791025 -0.7177033), wk = 0.0026042 k( 193) = ( -0.5000000 -0.5791025 -0.5382775), wk = 0.0052083 k( 194) = ( -0.5000000 -0.5791025 -0.3588516), wk = 0.0052083 k( 195) = ( -0.5000000 -0.5791025 -0.1794258), wk = 0.0052083 k( 196) = ( -0.5000000 -0.5791025 -1.4354065), 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: 35429 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 26673 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 144, 34) NL pseudopotentials 0.06 Mb ( 72, 56) Each V/rho on FFT grid 0.04 Mb ( 2304) Each G-vector array 0.01 Mb ( 739) G-vector shells 0.01 Mb ( 693) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.30 Mb ( 144, 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 61.2 secs per-process dynamical memory: 33.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 104.0 secs total energy = -182.40047799 Ry Harris-Foulkes estimate = -182.56715897 Ry estimated scf accuracy < 0.44639807 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.72E-03, avg # of iterations = 1.2 total cpu time spent up to now is 122.1 secs total energy = -182.37894183 Ry Harris-Foulkes estimate = -182.42850681 Ry estimated scf accuracy < 0.10078024 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.88E-04, avg # of iterations = 3.3 total cpu time spent up to now is 150.6 secs total energy = -182.41757034 Ry Harris-Foulkes estimate = -182.43761887 Ry estimated scf accuracy < 0.03943083 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 3.4 total cpu time spent up to now is 174.2 secs total energy = -182.42544156 Ry Harris-Foulkes estimate = -182.42791128 Ry estimated scf accuracy < 0.00783572 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-05, avg # of iterations = 3.4 total cpu time spent up to now is 199.9 secs total energy = -182.42743333 Ry Harris-Foulkes estimate = -182.42753414 Ry estimated scf accuracy < 0.00105668 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.06E-06, avg # of iterations = 3.2 total cpu time spent up to now is 222.7 secs total energy = -182.42732619 Ry Harris-Foulkes estimate = -182.42757009 Ry estimated scf accuracy < 0.00051314 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.97E-06, avg # of iterations = 3.1 total cpu time spent up to now is 247.4 secs total energy = -182.42745745 Ry Harris-Foulkes estimate = -182.42746461 Ry estimated scf accuracy < 0.00002383 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.17E-08, avg # of iterations = 3.6 total cpu time spent up to now is 275.5 secs total energy = -182.42746607 Ry Harris-Foulkes estimate = -182.42746872 Ry estimated scf accuracy < 0.00000901 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.47E-08, avg # of iterations = 2.1 total cpu time spent up to now is 296.0 secs total energy = -182.42746601 Ry Harris-Foulkes estimate = -182.42746733 Ry estimated scf accuracy < 0.00000273 Ry iteration # 10 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 3.1 total cpu time spent up to now is 321.9 secs total energy = -182.42746678 Ry Harris-Foulkes estimate = -182.42746683 Ry estimated scf accuracy < 0.00000012 Ry iteration # 11 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.66E-10, avg # of iterations = 2.9 total cpu time spent up to now is 344.0 secs total energy = -182.42746679 Ry Harris-Foulkes estimate = -182.42746680 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.63E-11, avg # of iterations = 3.0 total cpu time spent up to now is 371.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3333 PWs) bands (ev): -47.6755 -47.6755 -24.3134 -24.3134 -20.0259 -20.0259 -19.6916 -19.6916 -19.5328 -19.5328 -19.5025 -19.5025 -7.3432 -7.3432 -5.3492 -5.3492 -5.0867 -5.0867 -4.9643 -4.9643 -0.5496 -0.5496 -0.1207 -0.1207 3.1279 3.1279 6.5409 6.5409 7.9343 7.9343 13.4694 13.4694 14.1499 14.1499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1794 ( 3341 PWs) bands (ev): -47.6753 -47.6753 -24.3063 -24.3062 -20.0132 -20.0102 -19.7048 -19.6945 -19.5392 -19.5333 -19.5199 -19.5097 -7.2912 -7.2909 -5.4579 -5.4526 -5.1870 -5.1800 -4.8881 -4.8805 -0.5979 -0.5971 -0.1203 -0.1193 3.2580 3.2603 6.4428 6.4465 8.2075 8.2119 13.3206 13.3234 13.9309 13.9321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3589 ( 3344 PWs) bands (ev): -47.6747 -47.6747 -24.2878 -24.2877 -20.0168 -20.0127 -19.7112 -19.7008 -19.5438 -19.5377 -19.5280 -19.5180 -7.1723 -7.1719 -5.6929 -5.6875 -5.2552 -5.2473 -4.8717 -4.8641 -0.7362 -0.7356 -0.0941 -0.0935 3.5679 3.5711 6.2960 6.2998 8.9085 8.9136 12.8574 12.8612 13.5628 13.5638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5383 ( 3334 PWs) bands (ev): -47.6742 -47.6742 -24.2673 -24.2673 -20.0710 -20.0676 -19.6981 -19.6902 -19.5393 -19.5354 -19.5076 -19.5014 -7.0656 -7.0652 -5.8932 -5.8902 -5.2498 -5.2432 -4.9427 -4.9364 -0.9071 -0.9061 -0.0370 -0.0359 3.8736 3.8759 6.2225 6.2248 9.8693 9.8732 12.3743 12.3755 12.6866 12.6879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7177 ( 3350 PWs) bands (ev): -47.6739 -47.6739 -24.2582 -24.2582 -20.1019 -20.1019 -19.6887 -19.6887 -19.5376 -19.5376 -19.4859 -19.4859 -7.0258 -7.0258 -5.9680 -5.9680 -5.2143 -5.2143 -5.0001 -5.0001 -0.9857 -0.9857 -0.0054 -0.0054 4.0008 4.0008 6.2084 6.2084 10.6210 10.6210 11.8247 11.8247 12.2728 12.2728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1264 0.1248 ( 3347 PWs) bands (ev): -47.6753 -47.6753 -24.3067 -24.3066 -20.0207 -20.0207 -19.6972 -19.6943 -19.5371 -19.5334 -19.5084 -19.5076 -7.3328 -7.3325 -5.4513 -5.4471 -5.0781 -5.0780 -4.9688 -4.9644 -0.5970 -0.5958 -0.0704 -0.0691 3.2594 3.2598 6.4259 6.4297 8.1396 8.1439 13.1202 13.1211 14.5803 14.5807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1264 0.3042 ( 3349 PWs) bands (ev): -47.6748 -47.6748 -24.2914 -24.2914 -20.0013 -19.9985 -19.7129 -19.7047 -19.5465 -19.5405 -19.5262 -19.5207 -7.2611 -7.2606 -5.6667 -5.6617 -5.1439 -5.1371 -4.9134 -4.9061 -0.7260 -0.7247 -0.0232 -0.0218 3.5064 3.5080 6.2146 6.2192 8.7119 8.7171 12.8961 12.8995 14.2604 14.2658 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 = 0.0000 0.1264 0.4836 ( 3328 PWs) bands (ev): -47.6742 -47.6742 -24.2719 -24.2718 -20.0337 -20.0293 -19.7089 -19.6970 -19.5434 -19.5360 -19.5237 -19.5215 -7.1490 -7.1485 -5.8727 -5.8688 -5.1871 -5.1801 -4.9371 -4.9302 -0.8729 -0.8722 0.0169 0.0177 3.8012 3.8028 6.1221 6.1259 9.5981 9.6022 12.3941 12.3967 13.2499 13.2517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1264 0.6631 ( 3338 PWs) bands (ev): -47.6739 -47.6739 -24.2595 -24.2595 -20.0894 -20.0859 -19.6972 -19.6850 -19.5394 -19.5359 -19.4980 -19.4924 -7.0617 -7.0614 -5.9613 -5.9596 -5.1948 -5.1923 -5.0086 -5.0062 -0.9592 -0.9580 0.0299 0.0312 3.9876 3.9885 6.1695 6.1718 10.5336 10.5355 11.9316 11.9339 12.2402 12.2420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1264-0.5929 ( 3327 PWs) bands (ev): -47.6741 -47.6741 -24.2635 -24.2634 -20.0935 -20.0887 -19.6983 -19.6830 -19.5403 -19.5346 -19.4976 -19.4874 -7.0336 -7.0334 -5.9038 -5.9021 -5.2771 -5.2715 -4.9776 -4.9723 -0.9055 -0.9030 -0.0183 -0.0158 3.9570 3.9596 6.2823 6.2837 10.2436 10.2469 11.9011 11.9027 12.3608 12.3633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1264-0.4135 ( 3336 PWs) bands (ev): -47.6747 -47.6747 -24.2814 -24.2814 -20.0447 -20.0383 -19.7097 -19.6922 -19.5427 -19.5337 -19.5239 -19.5096 -7.0832 -7.0829 -5.7331 -5.7281 -5.3470 -5.3392 -4.8869 -4.8800 -0.7372 -0.7341 -0.1039 -0.1010 3.7142 3.7181 6.4026 6.4049 9.2536 9.2583 12.1054 12.1077 13.1225 13.1248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1264-0.2341 ( 3342 PWs) bands (ev): -47.6752 -47.6752 -24.3009 -24.3008 -20.0138 -20.0089 -19.7129 -19.6969 -19.5426 -19.5332 -19.5303 -19.5134 -7.2003 -7.2000 -5.5090 -5.5016 -5.3283 -5.3198 -4.8420 -4.8346 -0.5797 -0.5785 -0.1510 -0.1498 3.3994 3.4032 6.5201 6.5229 8.4617 8.4662 12.4276 12.4297 13.6823 13.6844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1264-0.0546 ( 3348 PWs) bands (ev): -47.6755 -47.6755 -24.3106 -24.3105 -20.0268 -20.0236 -19.6997 -19.6884 -19.5346 -19.5317 -19.5130 -19.5020 -7.3093 -7.3093 -5.3624 -5.3623 -5.2197 -5.2137 -4.8937 -4.8866 -0.5330 -0.5330 -0.1256 -0.1253 3.2087 3.2110 6.5707 6.5707 8.0397 8.0414 12.8542 12.8556 14.1412 14.1437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2527 0.2496 ( 3347 PWs) bands (ev): -47.6747 -47.6747 -24.2903 -24.2903 -20.0071 -20.0071 -19.7087 -19.7049 -19.5449 -19.5407 -19.5193 -19.5190 -7.3017 -7.3013 -5.6771 -5.6730 -5.0578 -5.0577 -4.9891 -4.9848 -0.7192 -0.7180 0.0708 0.0721 3.5656 3.5660 6.2075 6.2117 8.7058 8.7108 12.4952 12.4977 14.2741 14.2799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2527 0.4290 ( 3343 PWs) bands (ev): -47.6742 -47.6742 -24.2746 -24.2745 -19.9996 -19.9949 -19.7222 -19.7085 -19.5561 -19.5449 -19.5298 -19.5268 -7.2278 -7.2273 -5.8733 -5.8698 -5.1080 -5.1010 -4.9645 -4.9575 -0.8489 -0.8476 0.1286 0.1299 3.7931 3.7939 6.0489 6.0528 9.4725 9.4766 12.0380 12.0408 13.6941 13.6991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2527 0.6084 ( 3328 PWs) bands (ev): -47.6739 -47.6739 -24.2626 -24.2626 -20.0533 -20.0470 -19.7104 -19.6892 -19.5462 -19.5340 -19.5186 -19.5135 -7.1405 -7.1403 -5.9579 -5.9557 -5.1527 -5.1470 -5.0091 -5.0034 -0.9147 -0.9131 0.1289 0.1306 3.9663 3.9675 6.0883 6.0916 10.3975 10.3999 11.5370 11.5395 12.7589 12.7607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2527 0.7879 ( 3339 PWs) bands (ev): -47.6741 -47.6741 -24.2627 -24.2627 -20.0911 -20.0844 -19.7032 -19.6805 -19.5422 -19.5338 -19.5013 -19.4885 -7.0759 -7.0757 -5.8979 -5.8966 -5.2641 -5.2609 -5.0036 -5.0011 -0.8683 -0.8654 0.0602 0.0630 3.9994 4.0017 6.2650 6.2678 10.6278 10.6309 11.2420 11.2437 12.3338 12.3364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2527-0.4681 ( 3328 PWs) bands (ev): -47.6746 -47.6746 -24.2761 -24.2761 -20.0678 -20.0598 -19.7093 -19.6848 -19.5428 -19.5323 -19.5170 -19.4999 -7.0527 -7.0525 -5.7464 -5.7420 -5.4013 -5.3944 -4.9250 -4.9203 -0.7130 -0.7088 -0.0580 -0.0539 3.8569 3.8605 6.4682 6.4704 9.7247 9.7287 11.1285 11.1301 13.0690 13.0717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2527-0.2887 ( 3343 PWs) bands (ev): -47.6751 -47.6751 -24.2936 -24.2936 -20.0236 -20.0176 -19.7170 -19.6990 -19.5457 -19.5358 -19.5305 -19.5158 -7.1071 -7.1069 -5.5849 -5.5772 -5.4251 -5.4168 -4.8512 -4.8456 -0.5488 -0.5454 -0.1471 -0.1438 3.6084 3.6124 6.6132 6.6149 8.8746 8.8788 11.2777 11.2787 13.6698 13.6719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2527-0.1093 ( 3336 PWs) bands (ev): -47.6754 -47.6754 -24.3037 -24.3036 -20.0258 -20.0210 -19.7090 -19.6923 -19.5372 -19.5323 -19.5262 -19.5093 -7.2221 -7.2220 -5.4095 -5.4031 -5.3924 -5.3908 -4.8467 -4.8407 -0.4935 -0.4935 -0.1343 -0.1340 3.4131 3.4163 6.6448 6.6449 8.3498 8.3527 11.7302 11.7309 14.0946 14.0949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2527 0.0701 ( 3345 PWs) bands (ev): -47.6752 -47.6752 -24.3018 -24.3018 -20.0347 -20.0315 -19.7003 -19.6900 -19.5373 -19.5323 -19.5113 -19.5015 -7.3062 -7.3060 -5.4807 -5.4761 -5.1990 -5.1927 -4.9185 -4.9124 -0.5748 -0.5746 -0.0346 -0.0342 3.4009 3.4026 6.4800 6.4831 8.2880 8.2921 12.3414 12.3428 14.1719 14.1748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3791 0.3744 ( 3346 PWs) bands (ev): -47.6742 -47.6742 -24.2738 -24.2738 -19.9915 -19.9915 -19.7210 -19.7185 -19.5555 -19.5537 -19.5265 -19.5257 -7.2599 -7.2595 -5.8944 -5.8922 -5.0388 -5.0385 -5.0186 -5.0165 -0.8434 -0.8428 0.2271 0.2279 3.8518 3.8520 6.0454 6.0479 9.5519 9.5557 11.5973 11.5996 13.7738 13.7772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3791 0.5538 ( 3338 PWs) bands (ev): -47.6739 -47.6739 -24.2657 -24.2656 -20.0091 -20.0028 -19.7250 -19.7061 -19.5601 -19.5440 -19.5295 -19.5253 -7.2110 -7.2109 -5.9731 -5.9717 -5.0964 -5.0886 -5.0051 -4.9973 -0.8959 -0.8948 0.2438 0.2448 3.9602 3.9610 6.0193 6.0216 10.3672 10.3696 10.9920 10.9943 13.3958 13.3995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3791 0.7332 ( 3330 PWs) bands (ev): -47.6741 -47.6741 -24.2654 -24.2654 -20.0637 -20.0562 -19.7108 -19.6858 -19.5466 -19.5339 -19.5133 -19.5030 -7.1589 -7.1587 -5.9001 -5.8989 -5.2136 -5.2100 -4.9949 -4.9918 -0.8408 -0.8387 0.1673 0.1692 3.9863 3.9879 6.1945 6.1972 10.4016 10.4048 11.0865 11.0883 12.6818 12.6848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3791 0.9126 ( 3334 PWs) bands (ev): -47.6746 -47.6746 -24.2750 -24.2750 -20.0740 -20.0656 -19.7090 -19.6826 -19.5432 -19.5320 -19.5127 -19.4955 -7.1026 -7.1024 -5.7348 -5.7309 -5.3919 -5.3864 -4.9401 -4.9387 -0.6890 -0.6853 0.0214 0.0248 3.9110 3.9133 6.4592 6.4618 9.9972 10.0003 10.5963 10.5978 13.1395 13.1428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3791-0.3433 ( 3331 PWs) bands (ev): -47.6751 -47.6751 -24.2887 -24.2886 -20.0373 -20.0304 -19.7166 -19.6968 -19.5460 -19.5344 -19.5283 -19.5143 -7.0725 -7.0724 -5.6211 -5.6138 -5.4709 -5.4627 -4.8728 -4.8703 -0.5215 -0.5173 -0.1141 -0.1101 3.7633 3.7659 6.6671 6.6688 9.3980 9.4012 10.3055 10.3064 13.7961 13.7987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3791-0.1639 ( 3330 PWs) bands (ev): -47.6753 -47.6753 -24.2967 -24.2967 -20.0232 -20.0196 -19.7146 -19.7023 -19.5412 -19.5410 -19.5267 -19.5178 -7.1250 -7.1249 -5.5593 -5.5566 -5.4235 -5.4234 -4.8448 -4.8414 -0.4550 -0.4550 -0.1402 -0.1400 3.6314 3.6338 6.7223 6.7223 8.8416 8.8445 10.6396 10.6402 14.0538 14.0547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3791 0.0155 ( 3338 PWs) bands (ev): -47.6751 -47.6751 -24.2945 -24.2945 -20.0450 -20.0393 -19.7065 -19.6891 -19.5394 -19.5311 -19.5188 -19.5025 -7.2227 -7.2224 -5.5285 -5.5220 -5.3590 -5.3516 -4.8817 -4.8775 -0.5422 -0.5407 -0.0356 -0.0342 3.6082 3.6100 6.5744 6.5764 8.6654 8.6691 11.3326 11.3334 13.9694 13.9739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3791 0.1949 ( 3337 PWs) bands (ev): -47.6747 -47.6747 -24.2850 -24.2850 -20.0331 -20.0291 -19.7079 -19.6958 -19.5436 -19.5367 -19.5157 -19.5085 -7.2758 -7.2754 -5.7057 -5.7024 -5.1637 -5.1581 -4.9552 -4.9499 -0.7059 -0.7057 0.1208 0.1211 3.7065 3.7076 6.2799 6.2828 8.9323 8.9369 11.9078 11.9096 13.7450 13.7476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5054-0.4991 ( 3340 PWs) bands (ev): -47.6739 -47.6739 -24.2669 -24.2669 -19.9844 -19.9844 -19.7258 -19.7258 -19.5606 -19.5606 -19.5279 -19.5279 -7.2382 -7.2382 -5.9839 -5.9839 -5.0360 -5.0360 -5.0271 -5.0271 -0.8942 -0.8942 0.2954 0.2954 3.9627 3.9627 5.9940 5.9940 10.4665 10.4665 10.6667 10.6667 13.6173 13.6173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5054-0.3197 ( 3327 PWs) bands (ev): -47.6741 -47.6741 -24.2700 -24.2700 -20.0229 -20.0173 -19.7187 -19.7014 -19.5535 -19.5408 -19.5229 -19.5188 -7.2323 -7.2320 -5.9063 -5.9051 -5.1251 -5.1194 -4.9922 -4.9865 -0.8387 -0.8380 0.2414 0.2420 3.9301 3.9310 6.1075 6.1092 9.8747 9.8783 11.2771 11.2791 13.3666 13.3699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5054-0.1403 ( 3328 PWs) bands (ev): -47.6746 -47.6746 -24.2787 -24.2787 -20.0602 -20.0531 -19.7085 -19.6865 -19.5434 -19.5332 -19.5126 -19.4988 -7.1959 -7.1956 -5.7249 -5.7217 -5.3003 -5.2953 -4.9370 -4.9341 -0.6895 -0.6875 0.0965 0.0982 3.8479 3.8490 6.3847 6.3871 9.4020 9.4056 11.2134 11.2146 13.3044 13.3083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5054 0.0391 ( 3333 PWs) bands (ev): -47.6751 -47.6751 -24.2891 -24.2891 -20.0462 -20.0392 -19.7126 -19.6922 -19.5429 -19.5316 -19.5256 -19.5085 -7.1240 -7.1238 -5.5858 -5.5775 -5.4599 -5.4507 -4.8778 -4.8766 -0.5186 -0.5154 -0.0691 -0.0661 3.7631 3.7638 6.6515 6.6533 9.2405 9.2432 10.4091 10.4106 13.9273 13.9313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5054-1.2169 ( 3330 PWs) bands (ev): -47.6753 -47.6753 -24.2938 -24.2938 -20.0204 -20.0204 -19.7121 -19.7121 -19.5440 -19.5440 -19.5235 -19.5235 -7.0809 -7.0809 -5.6187 -5.6187 -5.4359 -5.4359 -4.8496 -4.8496 -0.4393 -0.4393 -0.1420 -0.1420 3.7278 3.7278 6.7553 6.7553 9.3095 9.3095 9.9542 9.9542 14.0727 14.0727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0246 0.0729 ( 3343 PWs) bands (ev): -47.6755 -47.6755 -24.3085 -24.3085 -20.0267 -20.0227 -19.7029 -19.6888 -19.5353 -19.5314 -19.5178 -19.5038 -7.2846 -7.2845 -5.3718 -5.3714 -5.2821 -5.2765 -4.8714 -4.8644 -0.5213 -0.5213 -0.1285 -0.1282 3.2674 3.2701 6.5921 6.5921 8.1211 8.1234 12.4949 12.4962 14.1391 14.1408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0246 0.2523 ( 3342 PWs) bands (ev): -47.6752 -47.6752 -24.2985 -24.2984 -20.0162 -20.0109 -19.7148 -19.6979 -19.5438 -19.5342 -19.5312 -19.5145 -7.1664 -7.1662 -5.5341 -5.5263 -5.3668 -5.3582 -4.8406 -4.8337 -0.5703 -0.5683 -0.1536 -0.1517 3.4670 3.4711 6.5522 6.5546 8.5828 8.5872 12.0392 12.0408 13.6639 13.6660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0246 0.4317 ( 3334 PWs) bands (ev): -47.6746 -47.6746 -24.2794 -24.2793 -20.0537 -20.0467 -19.7096 -19.6893 -19.5427 -19.5331 -19.5216 -19.5061 -7.0641 -7.0639 -5.7417 -5.7370 -5.3702 -5.3625 -4.8997 -4.8934 -0.7313 -0.7277 -0.0939 -0.0904 3.7670 3.7710 6.4318 6.4338 9.3979 9.4024 11.7746 11.7767 13.0815 13.0839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0246 0.6111 ( 3334 PWs) bands (ev): -47.6741 -47.6741 -24.2628 -24.2628 -20.0957 -20.0902 -19.6996 -19.6815 -19.5408 -19.5343 -19.4974 -19.4860 -7.0402 -7.0400 -5.9025 -5.9011 -5.2769 -5.2719 -4.9900 -4.9854 -0.8950 -0.8922 0.0022 0.0049 3.9773 3.9798 6.2847 6.2866 10.3817 10.3849 11.6799 11.6817 12.3228 12.3253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0246-0.6449 ( 3332 PWs) bands (ev): -47.6739 -47.6739 -24.2604 -24.2604 -20.0795 -20.0749 -19.7011 -19.6853 -19.5407 -19.5352 -19.5049 -19.4984 -7.0858 -7.0855 -5.9583 -5.9563 -5.1820 -5.1785 -5.0111 -5.0076 -0.9433 -0.9418 0.0571 0.0586 3.9799 3.9809 6.1441 6.1470 10.4844 10.4866 11.8568 11.8591 12.3557 12.3570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0246-0.4654 ( 3338 PWs) bands (ev): -47.6742 -47.6742 -24.2731 -24.2731 -20.0209 -20.0160 -19.7139 -19.7001 -19.5480 -19.5370 -19.5277 -19.5253 -7.1784 -7.1780 -5.8695 -5.8657 -5.1617 -5.1546 -4.9426 -4.9356 -0.8622 -0.8611 0.0501 0.0512 3.7898 3.7912 6.0918 6.0957 9.5372 9.5414 12.3058 12.3086 13.4300 13.4328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0246-0.2860 ( 3348 PWs) bands (ev): -47.6748 -47.6748 -24.2916 -24.2916 -20.0008 -19.9987 -19.7122 -19.7051 -19.5464 -19.5408 -19.5244 -19.5205 -7.2815 -7.2811 -5.6663 -5.6616 -5.1076 -5.1016 -4.9393 -4.9325 -0.7237 -0.7222 0.0090 0.0106 3.5132 3.5142 6.2026 6.2072 8.6863 8.6914 12.7960 12.7991 14.2685 14.2745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0246-0.1066 ( 3349 PWs) bands (ev): -47.6753 -47.6753 -24.3055 -24.3055 -20.0253 -20.0242 -19.6974 -19.6930 -19.5369 -19.5331 -19.5085 -19.5050 -7.3316 -7.3313 -5.4579 -5.4537 -5.1002 -5.0957 -4.9624 -4.9566 -0.5918 -0.5908 -0.0553 -0.0542 3.2933 3.2941 6.4367 6.4404 8.1639 8.1682 12.9097 12.9109 14.4552 14.4565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1509 0.1976 ( 3341 PWs) bands (ev): -47.6752 -47.6752 -24.2994 -24.2994 -20.0388 -20.0347 -19.7022 -19.6892 -19.5378 -19.5318 -19.5135 -19.5010 -7.2833 -7.2830 -5.4953 -5.4904 -5.2543 -5.2479 -4.9010 -4.8953 -0.5642 -0.5639 -0.0305 -0.0301 3.4681 3.4700 6.5096 6.5123 8.3885 8.3926 12.0125 12.0138 14.0764 14.0801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1509 0.3771 ( 3333 PWs) bands (ev): -47.6747 -47.6747 -24.2835 -24.2835 -20.0398 -20.0323 -19.7122 -19.6900 -19.5450 -19.5327 -19.5223 -19.5080 -7.1512 -7.1509 -5.7162 -5.7112 -5.3164 -5.3092 -4.8895 -4.8840 -0.7196 -0.7180 -0.0389 -0.0374 3.7322 3.7345 6.3634 6.3664 9.1466 9.1511 11.7950 11.7971 13.6911 13.6946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1509 0.5565 ( 3326 PWs) bands (ev): -47.6741 -47.6741 -24.2665 -24.2664 -20.0838 -20.0758 -19.7043 -19.6777 -19.5412 -19.5320 -19.5041 -19.4913 -7.0532 -7.0529 -5.8978 -5.8950 -5.2869 -5.2810 -4.9671 -4.9624 -0.8829 -0.8812 -0.0155 -0.0138 3.9645 3.9661 6.2582 6.2612 10.1441 10.1478 11.7202 11.7227 12.6290 12.6319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1509 0.7359 ( 3330 PWs) bands (ev): -47.6739 -47.6739 -24.2599 -24.2599 -20.1018 -20.0945 -19.7004 -19.6747 -19.5399 -19.5326 -19.4928 -19.4818 -7.0353 -7.0350 -5.9642 -5.9626 -5.2233 -5.2206 -5.0285 -5.0271 -0.9503 -0.9495 0.0109 0.0120 4.0407 4.0409 6.2033 6.2064 10.7837 10.7866 11.7661 11.7681 11.9693 11.9714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1509-0.5201 ( 3331 PWs) bands (ev): -47.6741 -47.6741 -24.2687 -24.2687 -20.0656 -20.0576 -19.7077 -19.6820 -19.5431 -19.5320 -19.5123 -19.5023 -7.0969 -7.0965 -5.8900 -5.8869 -5.2537 -5.2472 -4.9552 -4.9496 -0.8769 -0.8760 0.0147 0.0157 3.9233 3.9247 6.2096 6.2127 9.9184 9.9223 11.8777 11.8806 12.8720 12.8748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1509-0.3406 ( 3340 PWs) bands (ev): -47.6747 -47.6747 -24.2860 -24.2860 -20.0289 -20.0229 -19.7117 -19.6942 -19.5453 -19.5350 -19.5217 -19.5108 -7.2169 -7.2165 -5.7002 -5.6958 -5.2401 -5.2334 -4.9044 -4.8984 -0.7187 -0.7182 0.0136 0.0141 3.6753 3.6771 6.3039 6.3073 8.9585 8.9633 12.0598 12.0622 13.8348 13.8380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1509-0.1612 ( 3349 PWs) bands (ev): -47.6752 -47.6752 -24.3007 -24.3007 -20.0439 -20.0417 -19.6961 -19.6889 -19.5359 -19.5322 -19.5040 -19.4975 -7.3310 -7.3308 -5.4834 -5.4795 -5.1519 -5.1464 -4.9609 -4.9553 -0.5678 -0.5676 0.0123 0.0127 3.4277 3.4288 6.4794 6.4825 8.2756 8.2796 12.2633 12.2645 13.9410 13.9430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1509 0.0182 ( 3352 PWs) bands (ev): -47.6754 -47.6754 -24.3059 -24.3059 -20.0573 -20.0562 -19.6885 -19.6849 -19.5318 -19.5310 -19.4922 -19.4889 -7.3612 -7.3611 -5.3834 -5.3834 -5.1195 -5.1149 -5.0063 -5.0014 -0.5009 -0.5009 -0.0065 -0.0064 3.3362 3.3367 6.5956 6.5956 8.0495 8.0500 12.2789 12.2792 13.7479 13.7489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2773 0.3224 ( 3334 PWs) bands (ev): -47.6746 -47.6746 -24.2828 -24.2828 -20.0429 -20.0376 -19.7081 -19.6923 -19.5435 -19.5352 -19.5145 -19.5048 -7.2537 -7.2533 -5.7140 -5.7108 -5.2108 -5.2053 -4.9447 -4.9401 -0.7001 -0.6993 0.1206 0.1213 3.7579 3.7590 6.3146 6.3172 9.0629 9.0672 11.6856 11.6872 13.5594 13.5627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2773 0.5019 ( 3330 PWs) bands (ev): -47.6741 -47.6741 -24.2688 -24.2688 -20.0603 -20.0514 -19.7112 -19.6818 -19.5462 -19.5310 -19.5144 -19.5046 -7.1287 -7.1283 -5.8917 -5.8891 -5.2423 -5.2364 -4.9652 -4.9602 -0.8623 -0.8613 0.0783 0.0794 3.9560 3.9567 6.1973 6.2003 9.9973 10.0009 11.5512 11.5538 12.9187 12.9217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2773 0.6813 ( 3333 PWs) bands (ev): -47.6739 -47.6739 -24.2610 -24.2610 -20.0969 -20.0879 -19.7037 -19.6719 -19.5413 -19.5308 -19.4966 -19.4843 -7.0496 -7.0492 -5.9616 -5.9598 -5.2245 -5.2204 -5.0369 -5.0338 -0.9332 -0.9323 0.0312 0.0324 4.0563 4.0564 6.1930 6.1966 10.8807 10.8839 11.4622 11.4657 12.1122 12.1135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2773 0.8607 ( 3332 PWs) bands (ev): -47.6741 -47.6741 -24.2659 -24.2659 -20.0908 -20.0814 -19.7054 -19.6733 -19.5418 -19.5305 -19.5014 -19.4863 -7.0447 -7.0444 -5.8986 -5.8957 -5.3083 -5.3033 -4.9804 -4.9777 -0.8683 -0.8663 -0.0078 -0.0058 4.0106 4.0115 6.2763 6.2797 10.4193 10.4229 11.3082 11.3104 12.5717 12.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2773-0.3953 ( 3326 PWs) bands (ev): -47.6746 -47.6746 -24.2800 -24.2800 -20.0559 -20.0472 -19.7116 -19.6846 -19.5447 -19.5311 -19.5182 -19.5016 -7.1265 -7.1262 -5.7282 -5.7235 -5.3657 -5.3591 -4.9045 -4.9010 -0.7039 -0.7015 -0.0132 -0.0110 3.8376 3.8390 6.4130 6.4158 9.4355 9.4394 11.2069 11.2084 13.5444 13.5483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2773-0.2159 ( 3335 PWs) bands (ev): -47.6751 -47.6751 -24.2933 -24.2933 -20.0574 -20.0524 -19.7015 -19.6863 -19.5373 -19.5312 -19.5100 -19.4961 -7.2627 -7.2625 -5.5228 -5.5179 -5.3169 -5.3109 -4.9119 -4.9083 -0.5335 -0.5323 0.0263 0.0274 3.6237 3.6249 6.5684 6.5704 8.6366 8.6400 11.3397 11.3405 13.7148 13.7190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2773-0.0364 ( 3353 PWs) bands (ev): -47.6754 -47.6754 -24.2986 -24.2986 -20.0818 -20.0797 -19.6876 -19.6811 -19.5318 -19.5303 -19.4854 -19.4795 -7.3620 -7.3619 -5.4136 -5.4135 -5.1889 -5.1856 -5.0028 -4.9992 -0.4576 -0.4575 0.0850 0.0853 3.5018 3.5023 6.6480 6.6480 8.2392 8.2400 11.6567 11.6568 13.2445 13.2462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2773 0.1430 ( 3343 PWs) bands (ev): -47.6751 -47.6751 -24.2945 -24.2945 -20.0710 -20.0699 -19.6898 -19.6863 -19.5341 -19.5323 -19.4898 -19.4868 -7.3557 -7.3554 -5.5102 -5.5074 -5.1182 -5.1139 -5.0325 -5.0284 -0.5329 -0.5327 0.1287 0.1289 3.5630 3.5637 6.5189 6.5211 8.4114 8.4149 11.8047 11.8054 13.3264 13.3275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4036 0.4472 ( 3330 PWs) bands (ev): -47.6741 -47.6741 -24.2684 -24.2684 -20.0368 -20.0302 -19.7163 -19.6952 -19.5513 -19.5371 -19.5205 -19.5145 -7.2116 -7.2113 -5.9056 -5.9045 -5.1574 -5.1523 -4.9894 -4.9844 -0.8376 -0.8364 0.2245 0.2255 3.9526 3.9538 6.1360 6.1380 10.0336 10.0370 11.2036 11.2055 13.1271 13.1301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4036 0.6266 ( 3339 PWs) bands (ev): -47.6739 -47.6739 -24.2630 -24.2630 -20.0668 -20.0576 -19.7107 -19.6792 -19.5465 -19.5302 -19.5117 -19.5051 -7.1166 -7.1163 -5.9619 -5.9605 -5.1900 -5.1836 -5.0137 -5.0075 -0.9219 -0.9212 0.1183 0.1192 4.0273 4.0275 6.1296 6.1327 10.7245 10.7270 11.0814 11.0843 12.7328 12.7354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4036 0.8061 ( 3332 PWs) bands (ev): -47.6741 -47.6741 -24.2663 -24.2663 -20.0872 -20.0776 -19.7064 -19.6738 -19.5424 -19.5303 -19.5033 -19.4886 -7.0578 -7.0575 -5.8967 -5.8940 -5.3021 -5.2971 -4.9791 -4.9762 -0.8651 -0.8632 0.0077 0.0096 4.0091 4.0099 6.2664 6.2699 10.3820 10.3855 11.3049 11.3072 12.6043 12.6073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4036 0.9855 ( 3330 PWs) bands (ev): -47.6746 -47.6746 -24.2771 -24.2771 -20.0677 -20.0580 -19.7116 -19.6810 -19.5443 -19.5300 -19.5170 -19.4981 -7.0633 -7.0631 -5.7433 -5.7380 -5.4288 -5.4219 -4.9114 -4.9102 -0.6969 -0.6933 -0.0493 -0.0459 3.9066 3.9078 6.4672 6.4702 9.9434 9.9465 10.5749 10.5762 13.4642 13.4677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4036-0.2705 ( 3333 PWs) bands (ev): -47.6751 -47.6751 -24.2876 -24.2876 -20.0579 -20.0512 -19.7085 -19.6889 -19.5402 -19.5313 -19.5201 -19.5033 -7.1591 -7.1589 -5.5637 -5.5557 -5.4430 -5.4342 -4.9017 -4.9008 -0.5103 -0.5074 -0.0162 -0.0135 3.7704 3.7716 6.6488 6.6505 9.2232 9.2256 10.4488 10.4504 13.6808 13.6853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4036-0.0911 ( 3334 PWs) bands (ev): -47.6752 -47.6752 -24.2909 -24.2908 -20.0881 -20.0835 -19.6946 -19.6811 -19.5335 -19.5303 -19.4970 -19.4850 -7.2873 -7.2872 -5.4438 -5.4437 -5.3560 -5.3548 -4.9570 -4.9557 -0.4173 -0.4173 0.0932 0.0938 3.6790 3.6797 6.7211 6.7211 8.7153 8.7165 10.7750 10.7761 13.2111 13.2150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4036 0.0884 ( 3330 PWs) bands (ev): -47.6750 -47.6750 -24.2864 -24.2864 -20.0970 -20.0948 -19.6891 -19.6829 -19.5344 -19.5328 -19.4818 -19.4765 -7.3499 -7.3496 -5.5397 -5.5377 -5.1868 -5.1839 -5.0287 -5.0267 -0.4898 -0.4888 0.2227 0.2235 3.6994 3.7004 6.5779 6.5792 8.7167 8.7195 11.2884 11.2888 12.8726 12.8746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4036 0.2678 ( 3343 PWs) bands (ev): -47.6746 -47.6746 -24.2778 -24.2778 -20.0602 -20.0589 -19.6998 -19.6958 -19.5403 -19.5386 -19.5018 -19.4993 -7.3108 -7.3104 -5.7372 -5.7357 -5.1083 -5.1050 -5.0385 -5.0355 -0.6632 -0.6621 0.2737 0.2746 3.8193 3.8207 6.3129 6.3139 9.2203 9.2240 11.4305 11.4312 13.2699 13.2719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4808-0.4263 ( 3337 PWs) bands (ev): -47.6739 -47.6739 -24.2648 -24.2647 -20.0233 -20.0164 -19.7206 -19.6991 -19.5560 -19.5372 -19.5289 -19.5235 -7.1911 -7.1909 -5.9669 -5.9651 -5.1170 -5.1097 -5.0041 -4.9967 -0.8990 -0.8976 0.2087 0.2100 3.9603 3.9613 6.0384 6.0413 10.3593 10.3617 11.1651 11.1674 13.2091 13.2122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4808-0.2469 ( 3329 PWs) bands (ev): -47.6741 -47.6741 -24.2696 -24.2696 -20.0558 -20.0475 -19.7107 -19.6839 -19.5455 -19.5316 -19.5160 -19.5075 -7.1262 -7.1258 -5.8880 -5.8851 -5.2346 -5.2281 -4.9561 -4.9503 -0.8687 -0.8680 0.0522 0.0530 3.9202 3.9212 6.1852 6.1884 9.8671 9.8710 11.7899 11.7928 13.0056 13.0085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4808-0.0674 ( 3332 PWs) bands (ev): -47.6746 -47.6746 -24.2791 -24.2790 -20.0586 -20.0497 -19.7118 -19.6841 -19.5442 -19.5309 -19.5198 -19.5021 -7.0719 -7.0716 -5.7413 -5.7361 -5.4000 -5.3927 -4.8996 -4.8955 -0.7112 -0.7080 -0.0707 -0.0676 3.8401 3.8425 6.4433 6.4460 9.5509 9.5549 11.1672 11.1688 13.4758 13.4789 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4808 0.1120 ( 3333 PWs) bands (ev): -47.6751 -47.6751 -24.2870 -24.2870 -20.0446 -20.0377 -19.7145 -19.6953 -19.5438 -19.5337 -19.5276 -19.5129 -7.0799 -7.0798 -5.6072 -5.5997 -5.4710 -5.4625 -4.8946 -4.8917 -0.5154 -0.5111 -0.0874 -0.0833 3.7718 3.7751 6.6738 6.6754 9.4786 9.4818 10.2828 10.2836 13.5007 13.5037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4808-1.1440 ( 3328 PWs) bands (ev): -47.6752 -47.6752 -24.2873 -24.2872 -20.0713 -20.0653 -19.7041 -19.6889 -19.5358 -19.5315 -19.5172 -19.5037 -7.1734 -7.1731 -5.4836 -5.4822 -5.4557 -5.4556 -4.9496 -4.9477 -0.4032 -0.4031 0.0189 0.0198 3.7591 3.7623 6.7712 6.7712 9.3859 9.3861 10.0401 10.0425 13.1611 13.1651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4808-0.9646 ( 3316 PWs) bands (ev): -47.6750 -47.6750 -24.2800 -24.2800 -20.1036 -20.0988 -19.6954 -19.6821 -19.5369 -19.5334 -19.4906 -19.4797 -7.2716 -7.2713 -5.5559 -5.5535 -5.3161 -5.3132 -5.0083 -5.0075 -0.4633 -0.4610 0.2007 0.2030 3.8054 3.8079 6.6505 6.6516 9.3046 9.3066 10.5791 10.5808 12.8240 12.8288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4808-0.7851 ( 3319 PWs) bands (ev): -47.6745 -47.6745 -24.2712 -24.2712 -20.0826 -20.0804 -19.6991 -19.6921 -19.5418 -19.5383 -19.4947 -19.4900 -7.2983 -7.2980 -5.7498 -5.7492 -5.1621 -5.1607 -5.0380 -5.0369 -0.6256 -0.6235 0.3268 0.3286 3.8800 3.8820 6.3583 6.3594 9.6517 9.6545 11.1085 11.1088 12.8254 12.8293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4808-0.6057 ( 3323 PWs) bands (ev): -47.6741 -47.6741 -24.2656 -24.2656 -20.0282 -20.0266 -19.7147 -19.7090 -19.5511 -19.5468 -19.5192 -19.5176 -7.2559 -7.2557 -5.9192 -5.9185 -5.0881 -5.0854 -5.0329 -5.0302 -0.7964 -0.7946 0.3211 0.3227 3.9419 3.9439 6.1024 6.1042 10.2967 10.2996 10.9349 10.9361 13.2041 13.2059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3545-0.3015 ( 3338 PWs) bands (ev): -47.6742 -47.6742 -24.2740 -24.2740 -20.0092 -20.0042 -19.7186 -19.7040 -19.5526 -19.5403 -19.5298 -19.5265 -7.2052 -7.2047 -5.8697 -5.8660 -5.1350 -5.1280 -4.9517 -4.9446 -0.8541 -0.8529 0.0883 0.0896 3.7871 3.7882 6.0668 6.0708 9.4946 9.4987 12.1824 12.1852 13.5834 13.5874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3545-0.1221 ( 3335 PWs) bands (ev): -47.6747 -47.6747 -24.2847 -24.2846 -20.0330 -20.0264 -19.7121 -19.6931 -19.5446 -19.5339 -19.5248 -19.5115 -7.1460 -7.1456 -5.7121 -5.7069 -5.3043 -5.2967 -4.8804 -4.8739 -0.7286 -0.7272 -0.0702 -0.0688 3.6774 3.6803 6.3487 6.3519 9.0732 9.0781 12.1159 12.1184 13.6506 13.6533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3545 0.0573 ( 3339 PWs) bands (ev): -47.6751 -47.6751 -24.2919 -24.2918 -20.0247 -20.0188 -19.7175 -19.7008 -19.5458 -19.5373 -19.5307 -19.5180 -7.0813 -7.0811 -5.5989 -5.5915 -5.4339 -5.4259 -4.8641 -4.8581 -0.5451 -0.5409 -0.1499 -0.1458 3.6250 3.6296 6.6304 6.6319 8.9740 8.9782 11.2610 11.2621 13.3146 13.3173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3545 0.2368 ( 3345 PWs) bands (ev): -47.6753 -47.6753 -24.2899 -24.2898 -20.0377 -20.0328 -19.7126 -19.7041 -19.5396 -19.5387 -19.5282 -19.5238 -7.0843 -7.0842 -5.5556 -5.5514 -5.4450 -5.4448 -4.9246 -4.9193 -0.4228 -0.4228 -0.0941 -0.0935 3.6825 3.6878 6.7661 6.7661 9.2203 9.2238 10.5546 10.5552 12.8208 12.8240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3545-1.0192 ( 3329 PWs) bands (ev): -47.6750 -47.6750 -24.2790 -24.2789 -20.0864 -20.0798 -19.7037 -19.6869 -19.5393 -19.5339 -19.5094 -19.4959 -7.1595 -7.1592 -5.5615 -5.5575 -5.4039 -5.3980 -5.0088 -5.0044 -0.4733 -0.4693 0.0840 0.0880 3.8138 3.8186 6.6923 6.6934 9.7683 9.7708 10.3055 10.3073 12.5198 12.5234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3545-0.8398 ( 3326 PWs) bands (ev): -47.6745 -47.6745 -24.2671 -24.2670 -20.0964 -20.0921 -19.7013 -19.6881 -19.5438 -19.5374 -19.4951 -19.4854 -7.2259 -7.2257 -5.7432 -5.7424 -5.2382 -5.2358 -5.0484 -5.0457 -0.6230 -0.6195 0.2585 0.2618 3.9159 3.9193 6.4232 6.4254 10.2822 10.2848 10.7382 10.7398 12.3833 12.3874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3545-0.6604 ( 3330 PWs) bands (ev): -47.6740 -47.6740 -24.2620 -24.2619 -20.0438 -20.0417 -19.7131 -19.7048 -19.5512 -19.5446 -19.5164 -19.5129 -7.2438 -7.2437 -5.9128 -5.9111 -5.1131 -5.1112 -5.0384 -5.0371 -0.7696 -0.7668 0.3145 0.3170 3.9344 3.9370 6.1160 6.1192 10.6238 10.6258 10.9894 10.9902 12.7444 12.7470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3545-0.4809 ( 3330 PWs) bands (ev): -47.6739 -47.6739 -24.2653 -24.2652 -19.9907 -19.9891 -19.7276 -19.7209 -19.5613 -19.5565 -19.5311 -19.5290 -7.2333 -7.2331 -5.9603 -5.9574 -5.0512 -5.0435 -5.0263 -5.0188 -0.8604 -0.8580 0.2403 0.2425 3.8841 3.8859 5.9668 5.9708 10.1254 10.1274 11.5000 11.5015 13.2850 13.2873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2281-0.1767 ( 3349 PWs) bands (ev): -47.6748 -47.6748 -24.2907 -24.2906 -20.0042 -20.0010 -19.7128 -19.7039 -19.5459 -19.5399 -19.5274 -19.5204 -7.2350 -7.2346 -5.6716 -5.6663 -5.1816 -5.1743 -4.8929 -4.8854 -0.7289 -0.7280 -0.0525 -0.0515 3.5137 3.5159 6.2351 6.2396 8.7587 8.7639 12.9468 12.9506 14.1387 14.1409 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 = 0.1667-0.2281 0.0027 ( 3344 PWs) bands (ev): -47.6752 -47.6752 -24.2993 -24.2992 -20.0111 -20.0062 -19.7157 -19.6997 -19.5441 -19.5358 -19.5321 -19.5165 -7.1617 -7.1615 -5.5308 -5.5229 -5.3588 -5.3502 -4.8368 -4.8291 -0.5766 -0.5746 -0.1714 -0.1693 3.4259 3.4303 6.5433 6.5457 8.5555 8.5600 12.4289 12.4308 13.2787 13.2813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2281 0.1821 ( 3347 PWs) bands (ev): -47.6753 -47.6753 -24.2973 -24.2972 -20.0057 -20.0055 -19.7186 -19.7125 -19.5463 -19.5446 -19.5312 -19.5266 -7.0817 -7.0817 -5.5488 -5.5427 -5.4156 -5.4153 -4.8640 -4.8566 -0.4653 -0.4652 -0.1861 -0.1859 3.5011 3.5071 6.7100 6.7101 8.7581 8.7621 11.6941 11.6948 12.6081 12.6118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2281 0.3616 ( 3342 PWs) bands (ev): -47.6751 -47.6751 -24.2841 -24.2840 -20.0523 -20.0459 -19.7117 -19.6966 -19.5417 -19.5343 -19.5275 -19.5145 -7.0742 -7.0740 -5.5848 -5.5788 -5.4370 -5.4292 -4.9577 -4.9507 -0.5136 -0.5083 -0.0609 -0.0556 3.7118 3.7178 6.6806 6.6811 9.3203 9.3243 11.2744 11.2755 12.2022 12.2061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2281-0.8944 ( 3324 PWs) bands (ev): -47.6745 -47.6745 -24.2677 -24.2676 -20.0936 -20.0883 -19.7028 -19.6873 -19.5441 -19.5359 -19.5016 -19.4893 -7.1277 -7.1275 -5.7383 -5.7375 -5.2998 -5.2935 -5.0438 -5.0370 -0.6656 -0.6608 0.1175 0.1223 3.9048 3.9095 6.4740 6.4756 10.1532 10.1561 11.2465 11.2485 12.0313 12.0350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2281-0.7150 ( 3330 PWs) bands (ev): -47.6740 -47.6740 -24.2597 -24.2596 -20.0699 -20.0674 -19.7061 -19.6959 -19.5477 -19.5397 -19.5094 -19.5019 -7.1818 -7.1817 -5.9003 -5.8984 -5.1371 -5.1333 -5.0703 -5.0657 -0.7964 -0.7928 0.2221 0.2254 3.9501 3.9531 6.1763 6.1797 10.6667 10.6681 11.5295 11.5322 12.1478 12.1512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2281-0.5356 ( 3341 PWs) bands (ev): -47.6739 -47.6739 -24.2642 -24.2641 -19.9991 -19.9979 -19.7242 -19.7174 -19.5584 -19.5534 -19.5319 -19.5292 -7.2233 -7.2230 -5.9484 -5.9450 -5.0608 -5.0528 -5.0263 -5.0184 -0.8497 -0.8468 0.2036 0.2064 3.8545 3.8566 5.9652 5.9700 10.0870 10.0889 11.9168 11.9177 12.9869 12.9887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2281-0.3561 ( 3345 PWs) bands (ev): -47.6742 -47.6742 -24.2769 -24.2768 -19.9731 -19.9724 -19.7280 -19.7222 -19.5598 -19.5567 -19.5338 -19.5308 -7.2508 -7.2503 -5.8502 -5.8458 -5.0509 -5.0463 -4.9780 -4.9720 -0.8290 -0.8264 0.0943 0.0968 3.6867 3.6876 5.9851 5.9902 9.3143 9.3184 12.5242 12.5267 13.6982 13.7031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1018-0.0519 ( 3347 PWs) bands (ev): -47.6753 -47.6753 -24.3049 -24.3049 -20.0123 -20.0086 -19.7078 -19.6951 -19.5403 -19.5333 -19.5240 -19.5109 -7.2646 -7.2643 -5.4701 -5.4641 -5.2362 -5.2287 -4.8653 -4.8575 -0.5935 -0.5932 -0.1338 -0.1333 3.2916 3.2944 6.4636 6.4670 8.2731 8.2776 13.1288 13.1317 13.7761 13.7777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1018 0.1275 ( 3351 PWs) bands (ev): -47.6754 -47.6754 -24.3050 -24.3049 -20.0039 -19.9996 -19.7177 -19.7008 -19.5413 -19.5410 -19.5314 -19.5190 -7.1691 -7.1689 -5.4468 -5.4398 -5.3849 -5.3842 -4.8250 -4.8171 -0.5063 -0.5063 -0.2034 -0.2031 3.3320 3.3369 6.6384 6.6384 8.3810 8.3845 12.5279 12.5286 12.9722 12.9759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1018 0.3069 ( 3342 PWs) bands (ev): -47.6751 -47.6751 -24.2921 -24.2920 -20.0210 -20.0160 -19.7171 -19.7035 -19.5449 -19.5392 -19.5319 -19.5209 -7.0750 -7.0749 -5.5903 -5.5831 -5.4179 -5.4101 -4.8740 -4.8664 -0.5535 -0.5489 -0.1607 -0.1561 3.5659 3.5716 6.6222 6.6235 8.9109 8.9153 12.0283 12.0289 12.4782 12.4826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1018 0.4863 ( 3319 PWs) bands (ev): -47.6746 -47.6746 -24.2728 -24.2728 -20.0761 -20.0701 -19.7051 -19.6884 -19.5428 -19.5341 -19.5124 -19.4984 -7.0561 -7.0559 -5.7457 -5.7430 -5.3612 -5.3540 -4.9697 -4.9626 -0.7165 -0.7114 -0.0226 -0.0176 3.8422 3.8471 6.4794 6.4799 9.7452 9.7492 11.7932 11.7945 12.1918 12.1960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1018-0.7696 ( 3333 PWs) bands (ev): -47.6741 -47.6741 -24.2600 -24.2599 -20.0902 -20.0872 -19.6995 -19.6887 -19.5435 -19.5365 -19.5001 -19.4910 -7.0978 -7.0977 -5.8985 -5.8975 -5.2096 -5.2046 -5.0402 -5.0347 -0.8595 -0.8559 0.0996 0.1030 3.9736 3.9767 6.2504 6.2527 10.5884 10.5902 11.7655 11.7687 12.0013 12.0043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1018-0.5902 ( 3334 PWs) bands (ev): -47.6739 -47.6739 -24.2622 -24.2621 -20.0380 -20.0368 -19.7080 -19.7025 -19.5453 -19.5404 -19.5256 -19.5203 -7.1644 -7.1641 -5.9488 -5.9457 -5.1116 -5.1064 -5.0171 -5.0117 -0.8930 -0.8904 0.1316 0.1341 3.8991 3.9009 6.0410 6.0451 10.2220 10.2241 12.0525 12.0541 12.6727 12.6749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1018-0.4108 ( 3344 PWs) bands (ev): -47.6742 -47.6742 -24.2765 -24.2764 -19.9791 -19.9782 -19.7248 -19.7198 -19.5571 -19.5546 -19.5339 -19.5309 -7.2403 -7.2397 -5.8497 -5.8452 -5.0723 -5.0661 -4.9649 -4.9579 -0.8322 -0.8297 0.0779 0.0804 3.6877 3.6888 5.9955 6.0005 9.3312 9.3353 12.5898 12.5923 13.6656 13.6701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1018-0.2314 ( 3345 PWs) bands (ev): -47.6748 -47.6748 -24.2935 -24.2935 -19.9899 -19.9891 -19.7139 -19.7086 -19.5476 -19.5428 -19.5261 -19.5244 -7.2887 -7.2882 -5.6513 -5.6463 -5.0737 -5.0696 -4.9468 -4.9404 -0.7232 -0.7211 -0.0213 -0.0191 3.4456 3.4462 6.1739 6.1790 8.6238 8.6290 13.2129 13.2166 14.2105 14.2173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0491 0.1457 ( 3330 PWs) bands (ev): -47.6753 -47.6753 -24.2988 -24.2987 -20.0241 -20.0199 -19.7134 -19.6986 -19.5398 -19.5383 -19.5273 -19.5152 -7.1547 -7.1546 -5.5164 -5.5127 -5.4147 -5.4144 -4.8427 -4.8384 -0.4662 -0.4662 -0.1387 -0.1384 3.5658 3.5686 6.6992 6.6992 8.6600 8.6630 10.9847 10.9849 14.0555 14.0565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0491 0.3251 ( 3335 PWs) bands (ev): -47.6751 -47.6751 -24.2898 -24.2898 -20.0329 -20.0262 -19.7172 -19.6980 -19.5463 -19.5352 -19.5291 -19.5154 -7.0745 -7.0743 -5.6172 -5.6099 -5.4610 -5.4529 -4.8669 -4.8633 -0.5287 -0.5246 -0.1274 -0.1234 3.7254 3.7286 6.6561 6.6578 9.2230 9.2266 10.5898 10.5906 13.7421 13.7444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0491 0.5046 ( 3335 PWs) bands (ev): -47.6746 -47.6746 -24.2748 -24.2748 -20.0742 -20.0658 -19.7091 -19.6827 -19.5431 -19.5320 -19.5137 -19.4962 -7.0784 -7.0782 -5.7391 -5.7350 -5.4043 -5.3983 -4.9387 -4.9363 -0.6948 -0.6908 -0.0069 -0.0031 3.9061 3.9089 6.4704 6.4730 10.0257 10.0291 10.6218 10.6231 13.1093 13.1123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0491 0.6840 ( 3334 PWs) bands (ev): -47.6741 -47.6741 -24.2642 -24.2642 -20.0751 -20.0677 -19.7080 -19.6830 -19.5447 -19.5336 -19.5090 -19.4972 -7.1300 -7.1298 -5.8978 -5.8965 -5.2351 -5.2322 -4.9998 -4.9977 -0.8468 -0.8444 0.1318 0.1340 3.9963 3.9982 6.2216 6.2245 10.5782 10.5815 11.0480 11.0496 12.5148 12.5178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0491-0.5720 ( 3337 PWs) bands (ev): -47.6739 -47.6739 -24.2648 -24.2647 -20.0233 -20.0164 -19.7206 -19.6991 -19.5560 -19.5372 -19.5289 -19.5235 -7.1911 -7.1909 -5.9669 -5.9651 -5.1170 -5.1097 -5.0041 -4.9967 -0.8990 -0.8976 0.2087 0.2100 3.9603 3.9613 6.0384 6.0413 10.3593 10.3617 11.1651 11.1674 13.2091 13.2122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0491-0.3926 ( 3348 PWs) bands (ev): -47.6742 -47.6742 -24.2745 -24.2744 -19.9902 -19.9881 -19.7233 -19.7167 -19.5573 -19.5523 -19.5279 -19.5263 -7.2558 -7.2554 -5.8869 -5.8842 -5.0569 -5.0508 -5.0019 -4.9955 -0.8445 -0.8436 0.2012 0.2022 3.8273 3.8275 6.0381 6.0411 9.4993 9.5032 11.7366 11.7391 13.7843 13.7887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0491-0.2131 ( 3345 PWs) bands (ev): -47.6747 -47.6747 -24.2871 -24.2871 -20.0235 -20.0208 -19.7078 -19.6994 -19.5438 -19.5383 -19.5170 -19.5122 -7.2917 -7.2913 -5.6962 -5.6927 -5.1182 -5.1125 -4.9702 -4.9644 -0.7114 -0.7110 0.1121 0.1126 3.6551 3.6560 6.2489 6.2523 8.8294 8.8341 12.1172 12.1193 13.9595 13.9620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0491-0.0337 ( 3339 PWs) bands (ev): -47.6752 -47.6752 -24.2969 -24.2969 -20.0423 -20.0374 -19.7043 -19.6889 -19.5385 -19.5314 -19.5160 -19.5014 -7.2549 -7.2546 -5.5114 -5.5058 -5.3086 -5.3018 -4.8888 -4.8839 -0.5532 -0.5523 -0.0310 -0.0301 3.5387 3.5407 6.5418 6.5442 8.5146 8.5185 11.6725 11.6735 14.0097 14.0140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1755 0.2705 ( 3336 PWs) bands (ev): -47.6751 -47.6751 -24.2904 -24.2904 -20.0469 -20.0403 -19.7107 -19.6908 -19.5416 -19.5311 -19.5238 -19.5062 -7.1548 -7.1546 -5.5661 -5.5579 -5.4370 -5.4280 -4.8777 -4.8754 -0.5241 -0.5215 -0.0555 -0.0530 3.7249 3.7259 6.6311 6.6329 9.0340 9.0371 10.6901 10.6913 13.9406 13.9450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1755 0.4499 ( 3326 PWs) bands (ev): -47.6746 -47.6746 -24.2777 -24.2777 -20.0656 -20.0559 -19.7120 -19.6812 -19.5446 -19.5297 -19.5178 -19.4989 -7.0624 -7.0621 -5.7440 -5.7386 -5.4277 -5.4207 -4.9066 -4.9049 -0.6989 -0.6953 -0.0579 -0.0546 3.8979 3.8991 6.4637 6.4667 9.8489 9.8522 10.6790 10.6804 13.5275 13.5311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1755 0.6293 ( 3341 PWs) bands (ev): -47.6741 -47.6741 -24.2657 -24.2657 -20.0892 -20.0797 -19.7062 -19.6738 -19.5425 -19.5305 -19.5025 -19.4875 -7.0585 -7.0582 -5.8968 -5.8943 -5.3026 -5.2981 -4.9839 -4.9819 -0.8634 -0.8613 0.0171 0.0192 4.0177 4.0187 6.2702 6.2737 10.5167 10.5202 11.1596 11.1616 12.5475 12.5503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1755 0.8088 ( 3339 PWs) bands (ev): -47.6739 -47.6739 -24.2630 -24.2630 -20.0668 -20.0576 -19.7107 -19.6792 -19.5465 -19.5302 -19.5117 -19.5051 -7.1166 -7.1163 -5.9619 -5.9605 -5.1900 -5.1836 -5.0137 -5.0075 -0.9219 -0.9212 0.1183 0.1192 4.0273 4.0275 6.1296 6.1327 10.7245 10.7270 11.0814 11.0843 12.7328 12.7354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1755-0.4472 ( 3333 PWs) bands (ev): -47.6741 -47.6741 -24.2705 -24.2704 -20.0289 -20.0219 -19.7180 -19.6961 -19.5527 -19.5368 -19.5229 -19.5176 -7.2111 -7.2108 -5.8992 -5.8975 -5.1546 -5.1485 -4.9775 -4.9717 -0.8475 -0.8469 0.1965 0.1970 3.9259 3.9266 6.1217 6.1239 9.8358 9.8395 11.4066 11.4088 13.3060 13.3095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1755-0.2678 ( 3343 PWs) bands (ev): -47.6746 -47.6746 -24.2820 -24.2820 -20.0443 -20.0429 -19.7020 -19.6977 -19.5409 -19.5385 -19.5077 -19.5052 -7.3091 -7.3088 -5.7221 -5.7198 -5.0926 -5.0879 -5.0254 -5.0209 -0.6865 -0.6860 0.2168 0.2171 3.7595 3.7606 6.2831 6.2851 9.0154 9.0196 11.6856 11.6868 13.5807 13.5826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1755-0.0884 ( 3341 PWs) bands (ev): -47.6751 -47.6751 -24.2918 -24.2918 -20.0786 -20.0764 -19.6910 -19.6845 -19.5344 -19.5322 -19.4896 -19.4839 -7.3461 -7.3459 -5.5210 -5.5184 -5.1720 -5.1680 -5.0074 -5.0040 -0.5194 -0.5188 0.1501 0.1506 3.6173 3.6181 6.5430 6.5449 8.5195 8.5228 11.5754 11.5760 13.2080 13.2100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1755 0.0911 ( 3338 PWs) bands (ev): -47.6753 -47.6753 -24.2956 -24.2956 -20.0710 -20.0664 -19.6969 -19.6829 -19.5337 -19.5299 -19.5042 -19.4910 -7.2821 -7.2819 -5.4267 -5.4265 -5.3583 -5.3561 -4.9237 -4.9210 -0.4434 -0.4434 0.0282 0.0288 3.6015 3.6020 6.6917 6.6917 8.5228 8.5245 11.0575 11.0581 13.5200 13.5238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3018 0.3953 ( 3330 PWs) bands (ev): -47.6746 -47.6746 -24.2757 -24.2757 -20.0715 -20.0633 -19.7088 -19.6832 -19.5432 -19.5322 -19.5122 -19.4957 -7.1318 -7.1315 -5.7312 -5.7276 -5.3697 -5.3646 -4.9391 -4.9379 -0.6862 -0.6831 0.0493 0.0522 3.9023 3.9041 6.4405 6.4431 9.8161 9.8192 10.7558 10.7572 13.1774 13.1810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3018 0.5747 ( 3339 PWs) bands (ev): -47.6741 -47.6741 -24.2653 -24.2653 -20.0929 -20.0836 -19.7052 -19.6734 -19.5418 -19.5307 -19.5006 -19.4853 -7.0455 -7.0452 -5.8985 -5.8959 -5.3087 -5.3043 -4.9853 -4.9836 -0.8666 -0.8644 0.0017 0.0039 4.0193 4.0204 6.2800 6.2835 10.5650 10.5687 11.1509 11.1527 12.5161 12.5189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3018 0.7541 ( 3333 PWs) bands (ev): -47.6739 -47.6739 -24.2610 -24.2610 -20.0969 -20.0879 -19.7037 -19.6719 -19.5413 -19.5308 -19.4966 -19.4843 -7.0496 -7.0492 -5.9616 -5.9598 -5.2245 -5.2204 -5.0369 -5.0338 -0.9332 -0.9323 0.0312 0.0324 4.0563 4.0564 6.1930 6.1966 10.8807 10.8839 11.4622 11.4657 12.1122 12.1135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3018 0.9336 ( 3331 PWs) bands (ev): -47.6741 -47.6741 -24.2660 -24.2660 -20.0703 -20.0619 -19.7097 -19.6814 -19.5454 -19.5321 -19.5109 -19.4992 -7.1306 -7.1304 -5.8966 -5.8950 -5.2439 -5.2398 -4.9864 -4.9833 -0.8512 -0.8493 0.1198 0.1216 3.9951 3.9964 6.2160 6.2189 10.3676 10.3709 11.1607 11.1627 12.6545 12.6575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3018-0.3224 ( 3323 PWs) bands (ev): -47.6745 -47.6745 -24.2755 -24.2754 -20.0701 -20.0654 -19.7038 -19.6893 -19.5419 -19.5359 -19.5042 -19.4946 -7.2581 -7.2578 -5.7358 -5.7341 -5.2208 -5.2175 -4.9885 -4.9862 -0.6622 -0.6603 0.2218 0.2235 3.8642 3.8659 6.3648 6.3664 9.4699 9.4732 11.1771 11.1778 13.0398 13.0440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3018-0.1430 ( 3327 PWs) bands (ev): -47.6750 -47.6750 -24.2835 -24.2835 -20.1082 -20.1071 -19.6863 -19.6833 -19.5344 -19.5336 -19.4742 -19.4717 -7.3629 -7.3626 -5.5491 -5.5475 -5.1650 -5.1630 -5.0586 -5.0575 -0.4725 -0.4714 0.2762 0.2771 3.7293 3.7303 6.5899 6.5908 8.8064 8.8090 11.2328 11.2330 12.6425 12.6436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3018 0.0364 ( 3330 PWs) bands (ev): -47.6752 -47.6752 -24.2871 -24.2871 -20.1201 -20.1180 -19.6842 -19.6783 -19.5325 -19.5315 -19.4691 -19.4642 -7.3712 -7.3711 -5.4552 -5.4552 -5.2217 -5.2207 -5.0458 -5.0449 -0.3944 -0.3943 0.2415 0.2419 3.6830 3.6836 6.7184 6.7184 8.6257 8.6261 11.0682 11.0688 12.5587 12.5601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3018 0.2159 ( 3327 PWs) bands (ev): -47.6750 -47.6750 -24.2846 -24.2845 -20.0891 -20.0842 -19.6969 -19.6829 -19.5363 -19.5323 -19.4969 -19.4849 -7.2715 -7.2713 -5.5458 -5.5426 -5.3219 -5.3180 -4.9721 -4.9712 -0.4869 -0.4850 0.1461 0.1480 3.7618 3.7634 6.6247 6.6260 9.0300 9.0325 10.7874 10.7886 13.1155 13.1199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4282 0.5201 ( 3336 PWs) bands (ev): -47.6741 -47.6741 -24.2633 -24.2632 -20.0844 -20.0772 -19.7055 -19.6812 -19.5433 -19.5336 -19.5049 -19.4922 -7.1016 -7.1014 -5.8970 -5.8956 -5.2518 -5.2491 -5.0033 -5.0016 -0.8562 -0.8535 0.0953 0.0979 4.0008 4.0029 6.2455 6.2485 10.6714 10.6746 11.0840 11.0855 12.3990 12.4017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4282 0.6995 ( 3330 PWs) bands (ev): -47.6739 -47.6739 -24.2599 -24.2599 -20.1018 -20.0945 -19.7004 -19.6747 -19.5399 -19.5326 -19.4928 -19.4818 -7.0353 -7.0350 -5.9642 -5.9626 -5.2233 -5.2206 -5.0285 -5.0271 -0.9503 -0.9495 0.0109 0.0120 4.0407 4.0409 6.2033 6.2064 10.7837 10.7866 11.7661 11.7681 11.9693 11.9714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4282 0.8789 ( 3336 PWs) bands (ev): -47.6741 -47.6741 -24.2637 -24.2636 -20.0933 -20.0857 -19.7034 -19.6775 -19.5416 -19.5327 -19.5002 -19.4864 -7.0566 -7.0564 -5.8987 -5.8969 -5.2860 -5.2822 -4.9936 -4.9912 -0.8735 -0.8708 0.0274 0.0300 4.0055 4.0075 6.2763 6.2792 10.5790 10.5824 11.2461 11.2478 12.3937 12.3962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4282 1.0583 ( 3324 PWs) bands (ev): -47.6745 -47.6745 -24.2713 -24.2713 -20.0846 -20.0782 -19.7050 -19.6852 -19.5427 -19.5347 -19.5047 -19.4908 -7.1638 -7.1635 -5.7344 -5.7325 -5.3193 -5.3158 -4.9913 -4.9895 -0.6642 -0.6606 0.1353 0.1387 3.9159 3.9190 6.4436 6.4458 10.1087 10.1116 10.6481 10.6497 12.7582 12.7620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4282-0.1976 ( 3313 PWs) bands (ev): -47.6749 -47.6749 -24.2769 -24.2769 -20.1185 -20.1145 -19.6921 -19.6813 -19.5371 -19.5343 -19.4799 -19.4713 -7.3023 -7.3021 -5.5635 -5.5622 -5.2760 -5.2740 -5.0416 -5.0405 -0.4434 -0.4412 0.2759 0.2780 3.8181 3.8207 6.6542 6.6551 9.3819 9.3837 10.6274 10.6290 12.5526 12.5571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4282-0.0182 ( 3308 PWs) bands (ev): -47.6751 -47.6751 -24.2780 -24.2780 -20.1490 -20.1479 -19.6814 -19.6786 -19.5342 -19.5338 -19.4535 -19.4514 -7.3812 -7.3812 -5.4841 -5.4841 -5.2419 -5.2416 -5.0702 -5.0699 -0.3484 -0.3484 0.3716 0.3718 3.7709 3.7715 6.7654 6.7654 9.0246 9.0247 10.8382 10.8387 12.0447 12.0454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4282 0.1612 ( 3314 PWs) bands (ev): -47.6749 -47.6749 -24.2756 -24.2756 -20.1299 -20.1279 -19.6874 -19.6817 -19.5368 -19.5349 -19.4676 -19.4633 -7.3480 -7.3477 -5.5692 -5.5684 -5.2258 -5.2248 -5.0599 -5.0594 -0.4306 -0.4288 0.3521 0.3537 3.8108 3.8126 6.6414 6.6419 9.2721 9.2739 10.8568 10.8576 12.3210 12.3234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4282 0.3406 ( 3316 PWs) bands (ev): -47.6745 -47.6745 -24.2701 -24.2701 -20.0876 -20.0827 -19.7025 -19.6875 -19.5427 -19.5364 -19.4991 -19.4885 -7.2282 -7.2279 -5.7406 -5.7395 -5.2509 -5.2488 -5.0164 -5.0154 -0.6400 -0.6370 0.2342 0.2370 3.9083 3.9111 6.4105 6.4125 9.9704 9.9730 10.8288 10.8299 12.6729 12.6772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4563-0.3534 ( 3332 PWs) bands (ev): -47.6739 -47.6739 -24.2604 -24.2604 -20.0795 -20.0749 -19.7011 -19.6853 -19.5407 -19.5352 -19.5049 -19.4984 -7.0858 -7.0855 -5.9583 -5.9563 -5.1820 -5.1785 -5.0111 -5.0076 -0.9433 -0.9418 0.0571 0.0586 3.9799 3.9809 6.1441 6.1470 10.4844 10.4866 11.8568 11.8591 12.3557 12.3570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4563-0.1740 ( 3336 PWs) bands (ev): -47.6741 -47.6741 -24.2649 -24.2648 -20.0890 -20.0833 -19.7000 -19.6818 -19.5401 -19.5341 -19.5003 -19.4896 -7.0376 -7.0374 -5.9020 -5.8998 -5.2801 -5.2741 -4.9675 -4.9622 -0.9025 -0.9004 -0.0279 -0.0259 3.9474 3.9496 6.2714 6.2733 10.1509 10.1545 11.9267 11.9285 12.4812 12.4837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4563 0.0054 ( 3329 PWs) bands (ev): -47.6746 -47.6746 -24.2720 -24.2719 -20.0807 -20.0740 -19.7058 -19.6860 -19.5428 -19.5341 -19.5103 -19.4953 -7.0752 -7.0750 -5.7412 -5.7386 -5.3668 -5.3606 -4.9774 -4.9719 -0.6993 -0.6945 0.0132 0.0179 3.8819 3.8863 6.4801 6.4817 9.9321 9.9357 11.1409 11.1427 12.5647 12.5680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4563 0.1848 ( 3321 PWs) bands (ev): -47.6749 -47.6749 -24.2759 -24.2758 -20.1025 -20.0964 -19.7001 -19.6846 -19.5394 -19.5347 -19.4991 -19.4870 -7.1951 -7.1948 -5.5630 -5.5608 -5.3557 -5.3506 -5.0522 -5.0471 -0.4534 -0.4498 0.1579 0.1617 3.8291 3.8340 6.6964 6.6974 9.8701 9.8721 10.3602 10.3625 12.1967 12.2002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4563-1.0711 ( 3319 PWs) bands (ev): -47.6751 -47.6751 -24.2739 -24.2738 -20.1471 -20.1430 -19.6885 -19.6781 -19.5364 -19.5353 -19.4662 -19.4587 -7.3158 -7.3155 -5.4966 -5.4966 -5.2940 -5.2910 -5.0955 -5.0918 -0.3320 -0.3319 0.3419 0.3430 3.8187 3.8222 6.8047 6.8047 9.6626 9.6631 10.3332 10.3362 11.9090 11.9124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4563-0.8917 ( 3309 PWs) bands (ev): -47.6749 -47.6749 -24.2688 -24.2688 -20.1503 -20.1493 -19.6858 -19.6824 -19.5393 -19.5368 -19.4562 -19.4542 -7.3536 -7.3533 -5.5832 -5.5831 -5.2549 -5.2543 -5.0658 -5.0651 -0.3918 -0.3899 0.4425 0.4442 3.8498 3.8514 6.6721 6.6731 9.7684 9.7695 10.7536 10.7544 11.9146 11.9186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4563-0.7123 ( 3319 PWs) bands (ev): -47.6744 -47.6744 -24.2641 -24.2640 -20.1036 -20.1019 -19.6980 -19.6915 -19.5449 -19.5397 -19.4856 -19.4817 -7.2925 -7.2921 -5.7549 -5.7541 -5.1927 -5.1914 -5.0576 -5.0563 -0.5771 -0.5741 0.3837 0.3865 3.9048 3.9075 6.3891 6.3915 10.3281 10.3299 10.9039 10.9046 12.2099 12.2132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4563-0.5329 ( 3331 PWs) bands (ev): -47.6740 -47.6740 -24.2608 -24.2607 -20.0674 -20.0636 -19.7077 -19.6943 -19.5473 -19.5390 -19.5109 -19.5028 -7.1829 -7.1828 -5.9021 -5.9004 -5.1538 -5.1529 -5.0472 -5.0453 -0.8037 -0.8005 0.2224 0.2254 3.9589 3.9617 6.1764 6.1796 10.6874 10.6892 11.2244 11.2263 12.3617 12.3653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3299-0.2287 ( 3331 PWs) bands (ev): -47.6742 -47.6742 -24.2689 -24.2688 -20.0595 -20.0560 -19.7004 -19.6925 -19.5394 -19.5356 -19.5133 -19.5081 -7.0903 -7.0899 -5.8859 -5.8824 -5.2319 -5.2252 -4.9370 -4.9305 -0.8974 -0.8969 -0.0273 -0.0267 3.8451 3.8471 6.1902 6.1930 9.7658 9.7698 12.4286 12.4303 12.8685 12.8693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3299-0.0492 ( 3326 PWs) bands (ev): -47.6746 -47.6746 -24.2771 -24.2770 -20.0605 -20.0545 -19.7069 -19.6906 -19.5422 -19.5336 -19.5191 -19.5048 -7.0494 -7.0492 -5.7465 -5.7425 -5.3662 -5.3585 -4.9210 -4.9138 -0.7357 -0.7314 -0.0837 -0.0793 3.7753 3.7800 6.4510 6.4521 9.4808 9.4852 12.0847 12.0863 12.5013 12.5049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3299 0.1302 ( 3344 PWs) bands (ev): -47.6750 -47.6750 -24.2811 -24.2810 -20.0664 -20.0598 -19.7088 -19.6932 -19.5410 -19.5341 -19.5218 -19.5089 -7.0944 -7.0942 -5.5733 -5.5686 -5.4216 -5.4141 -4.9977 -4.9903 -0.4969 -0.4918 -0.0078 -0.0026 3.7462 3.7523 6.6929 6.6932 9.4467 9.4504 11.2912 11.2920 11.8681 11.8726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3299 0.3096 ( 3342 PWs) bands (ev): -47.6751 -47.6751 -24.2771 -24.2770 -20.1124 -20.1059 -19.6984 -19.6832 -19.5371 -19.5351 -19.4968 -19.4860 -7.2065 -7.2061 -5.4858 -5.4857 -5.3558 -5.3493 -5.1045 -5.0966 -0.3541 -0.3540 0.1770 0.1784 3.7889 3.7948 6.8115 6.8115 9.6741 9.6760 10.6678 10.6695 11.4844 11.4881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3299-0.9464 ( 3315 PWs) bands (ev): -47.6749 -47.6749 -24.2682 -24.2681 -20.1426 -20.1387 -19.6916 -19.6816 -19.5406 -19.5371 -19.4690 -19.4620 -7.2937 -7.2933 -5.5793 -5.5792 -5.2638 -5.2591 -5.1132 -5.1077 -0.3979 -0.3952 0.3670 0.3699 3.8609 3.8648 6.6983 6.6995 10.1585 10.1598 10.6560 10.6593 11.3628 11.3654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3299-0.7669 ( 3322 PWs) bands (ev): -47.6744 -47.6744 -24.2612 -24.2611 -20.1112 -20.1105 -19.6974 -19.6921 -19.5465 -19.5408 -19.4807 -19.4788 -7.2999 -7.2995 -5.7556 -5.7543 -5.2108 -5.2091 -5.0528 -5.0519 -0.5513 -0.5481 0.4197 0.4226 3.9041 3.9067 6.3920 6.3949 10.6643 10.6668 11.0947 11.0974 11.6050 11.6066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3299-0.5875 ( 3339 PWs) bands (ev): -47.6740 -47.6740 -24.2594 -24.2593 -20.0510 -20.0502 -19.7119 -19.7050 -19.5523 -19.5448 -19.5140 -19.5106 -7.2416 -7.2415 -5.9054 -5.9030 -5.1202 -5.1175 -5.0485 -5.0475 -0.7433 -0.7399 0.3130 0.3162 3.9155 3.9184 6.1147 6.1188 10.6264 10.6277 11.5910 11.5937 12.1564 12.1577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3299-0.4081 ( 3334 PWs) bands (ev): -47.6739 -47.6739 -24.2622 -24.2621 -20.0380 -20.0368 -19.7080 -19.7025 -19.5453 -19.5404 -19.5256 -19.5203 -7.1644 -7.1641 -5.9488 -5.9457 -5.1116 -5.1064 -5.0171 -5.0117 -0.8930 -0.8904 0.1316 0.1341 3.8991 3.9009 6.0410 6.0451 10.2220 10.2241 12.0525 12.0541 12.6727 12.6749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2036-0.1039 ( 3336 PWs) bands (ev): -47.6747 -47.6747 -24.2836 -24.2836 -20.0351 -20.0295 -19.7100 -19.6952 -19.5428 -19.5347 -19.5259 -19.5129 -7.1091 -7.1087 -5.7210 -5.7158 -5.3198 -5.3118 -4.8768 -4.8695 -0.7397 -0.7375 -0.1077 -0.1054 3.6610 3.6648 6.3685 6.3713 9.1236 9.1286 12.4197 12.4225 13.2003 13.2022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2036 0.0756 ( 3343 PWs) bands (ev): -47.6751 -47.6751 -24.2895 -24.2894 -20.0297 -20.0242 -19.7160 -19.7021 -19.5440 -19.5378 -19.5313 -19.5202 -7.0640 -7.0639 -5.5974 -5.5906 -5.4313 -5.4236 -4.8968 -4.8895 -0.5413 -0.5362 -0.1363 -0.1312 3.6228 3.6286 6.6459 6.6469 9.0499 9.0543 11.6376 11.6387 12.5110 12.5147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2036 0.2550 ( 3348 PWs) bands (ev): -47.6752 -47.6752 -24.2857 -24.2856 -20.0581 -20.0517 -19.7095 -19.6970 -19.5374 -19.5337 -19.5275 -19.5176 -7.1036 -7.1033 -5.4947 -5.4884 -5.4573 -5.4564 -4.9934 -4.9864 -0.4023 -0.4022 -0.0278 -0.0268 3.6949 3.7013 6.7823 6.7824 9.2954 9.2988 10.9400 10.9409 11.9914 11.9953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2036 0.4344 ( 3331 PWs) bands (ev): -47.6749 -47.6749 -24.2742 -24.2741 -20.1075 -20.1014 -19.6997 -19.6847 -19.5402 -19.5354 -19.4968 -19.4855 -7.1933 -7.1929 -5.5659 -5.5645 -5.3339 -5.3274 -5.0849 -5.0778 -0.4455 -0.4417 0.1755 0.1795 3.8292 3.8346 6.7043 6.7052 9.8553 9.8575 10.6991 10.7011 11.7468 11.7503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2036-0.8216 ( 3325 PWs) bands (ev): -47.6744 -47.6744 -24.2632 -24.2631 -20.1068 -20.1037 -19.6995 -19.6898 -19.5457 -19.5392 -19.4879 -19.4809 -7.2503 -7.2500 -5.7482 -5.7473 -5.2035 -5.1990 -5.0881 -5.0831 -0.5882 -0.5845 0.3264 0.3299 3.9145 3.9181 6.4197 6.4222 10.5458 10.5481 10.9780 10.9807 11.8072 11.8102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2036-0.6421 ( 3339 PWs) bands (ev): -47.6740 -47.6740 -24.2598 -24.2597 -20.0465 -20.0459 -19.7131 -19.7068 -19.5529 -19.5459 -19.5146 -19.5126 -7.2513 -7.2512 -5.9079 -5.9055 -5.1213 -5.1186 -5.0384 -5.0379 -0.7388 -0.7355 0.3284 0.3314 3.9126 3.9154 6.1049 6.1090 10.6221 10.6233 11.4277 11.4293 12.3209 12.3216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2036-0.4627 ( 3341 PWs) bands (ev): -47.6739 -47.6739 -24.2642 -24.2641 -19.9991 -19.9979 -19.7242 -19.7174 -19.5584 -19.5534 -19.5319 -19.5292 -7.2233 -7.2230 -5.9484 -5.9450 -5.0608 -5.0528 -5.0263 -5.0184 -0.8497 -0.8468 0.2036 0.2064 3.8545 3.8566 5.9652 5.9700 10.0870 10.0889 11.9168 11.9177 12.9869 12.9887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2036-0.2833 ( 3333 PWs) bands (ev): -47.6742 -47.6742 -24.2734 -24.2733 -20.0179 -20.0147 -19.7114 -19.7039 -19.5454 -19.5395 -19.5287 -19.5272 -7.1767 -7.1763 -5.8645 -5.8603 -5.1567 -5.1497 -4.9382 -4.9312 -0.8621 -0.8608 0.0303 0.0316 3.7606 3.7621 6.0820 6.0863 9.5034 9.5075 12.4983 12.5008 13.4278 13.4298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0772 0.0209 ( 3341 PWs) bands (ev): -47.6752 -47.6752 -24.2960 -24.2959 -20.0195 -20.0139 -19.7162 -19.6986 -19.5448 -19.5352 -19.5310 -19.5153 -7.1345 -7.1343 -5.5604 -5.5525 -5.3990 -5.3905 -4.8443 -4.8380 -0.5598 -0.5570 -0.1522 -0.1495 3.5383 3.5424 6.5840 6.5860 8.7207 8.7250 11.6530 11.6543 13.6587 13.6608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0772 0.2003 ( 3344 PWs) bands (ev): -47.6753 -47.6753 -24.2947 -24.2946 -20.0150 -20.0136 -19.7147 -19.7132 -19.5446 -19.5441 -19.5287 -19.5262 -7.0745 -7.0745 -5.5771 -5.5726 -5.4278 -5.4276 -4.8729 -4.8672 -0.4489 -0.4489 -0.1597 -0.1594 3.6015 3.6066 6.7361 6.7361 8.9454 8.9492 10.9176 10.9182 13.1136 13.1166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0772 0.3798 ( 3337 PWs) bands (ev): -47.6750 -47.6750 -24.2831 -24.2830 -20.0610 -20.0542 -19.7100 -19.6928 -19.5407 -19.5337 -19.5235 -19.5091 -7.0972 -7.0970 -5.5789 -5.5723 -5.4501 -5.4421 -4.9557 -4.9508 -0.5012 -0.4965 -0.0262 -0.0216 3.7698 3.7748 6.6865 6.6876 9.5209 9.5244 10.5587 10.5599 12.7401 12.7435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0772 0.5592 ( 3331 PWs) bands (ev): -47.6745 -47.6745 -24.2688 -24.2687 -20.0916 -20.0859 -19.7035 -19.6863 -19.5434 -19.5358 -19.5014 -19.4887 -7.1621 -7.1619 -5.7368 -5.7355 -5.2994 -5.2956 -5.0234 -5.0198 -0.6548 -0.6507 0.1552 0.1591 3.9175 3.9213 6.4537 6.4558 10.2887 10.2916 10.6822 10.6842 12.4735 12.4772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0772-0.6968 ( 3326 PWs) bands (ev): -47.6740 -47.6740 -24.2618 -24.2617 -20.0573 -20.0535 -19.7105 -19.6973 -19.5488 -19.5404 -19.5141 -19.5072 -7.2081 -7.2080 -5.9065 -5.9049 -5.1408 -5.1398 -5.0388 -5.0373 -0.7932 -0.7903 0.2590 0.2617 3.9530 3.9556 6.1524 6.1556 10.6658 10.6679 11.0520 11.0532 12.5549 12.5583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0772-0.5174 ( 3330 PWs) bands (ev): -47.6739 -47.6739 -24.2653 -24.2652 -19.9907 -19.9891 -19.7276 -19.7209 -19.5613 -19.5565 -19.5311 -19.5290 -7.2333 -7.2331 -5.9603 -5.9574 -5.0512 -5.0435 -5.0263 -5.0188 -0.8604 -0.8580 0.2403 0.2425 3.8841 3.8859 5.9668 5.9708 10.1254 10.1274 11.5000 11.5015 13.2850 13.2873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0772-0.3379 ( 3346 PWs) bands (ev): -47.6742 -47.6742 -24.2757 -24.2756 -19.9865 -19.9835 -19.7248 -19.7157 -19.5581 -19.5511 -19.5312 -19.5286 -7.2429 -7.2425 -5.8661 -5.8623 -5.0771 -5.0705 -4.9737 -4.9667 -0.8417 -0.8400 0.1273 0.1291 3.7539 3.7546 6.0191 6.0234 9.3980 9.4021 12.1684 12.1711 13.7613 13.7663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0772-0.1585 ( 3339 PWs) bands (ev): -47.6747 -47.6747 -24.2878 -24.2877 -20.0197 -20.0144 -19.7125 -19.6975 -19.5456 -19.5363 -19.5248 -19.5148 -7.2115 -7.2111 -5.6912 -5.6863 -5.2307 -5.2235 -4.8920 -4.8853 -0.7259 -0.7257 -0.0286 -0.0282 3.6114 3.6136 6.2846 6.2883 8.8868 8.8918 12.3916 12.3945 13.9407 13.9437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0737-0.2186 ( 3330 PWs) bands (ev): -47.6753 -47.6753 -24.2938 -24.2938 -20.0204 -20.0204 -19.7121 -19.7121 -19.5440 -19.5440 -19.5235 -19.5235 -7.0809 -7.0809 -5.6187 -5.6187 -5.4359 -5.4359 -4.8496 -4.8496 -0.4393 -0.4393 -0.1420 -0.1420 3.7278 3.7278 6.7553 6.7553 9.3095 9.3095 9.9542 9.9542 14.0727 14.0727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0737-0.0391 ( 3333 PWs) bands (ev): -47.6751 -47.6751 -24.2891 -24.2891 -20.0462 -20.0392 -19.7126 -19.6922 -19.5429 -19.5316 -19.5256 -19.5085 -7.1240 -7.1238 -5.5858 -5.5775 -5.4599 -5.4507 -4.8778 -4.8766 -0.5186 -0.5154 -0.0691 -0.0661 3.7631 3.7638 6.6515 6.6533 9.2405 9.2432 10.4091 10.4106 13.9273 13.9313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0737 0.1403 ( 3328 PWs) bands (ev): -47.6746 -47.6746 -24.2787 -24.2787 -20.0602 -20.0531 -19.7085 -19.6865 -19.5434 -19.5332 -19.5126 -19.4988 -7.1959 -7.1956 -5.7249 -5.7217 -5.3003 -5.2953 -4.9370 -4.9341 -0.6895 -0.6875 0.0965 0.0982 3.8479 3.8490 6.3847 6.3871 9.4020 9.4056 11.2134 11.2146 13.3044 13.3083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0737 0.3197 ( 3327 PWs) bands (ev): -47.6741 -47.6741 -24.2700 -24.2700 -20.0229 -20.0173 -19.7187 -19.7014 -19.5535 -19.5408 -19.5229 -19.5188 -7.2323 -7.2320 -5.9063 -5.9051 -5.1251 -5.1194 -4.9922 -4.9865 -0.8387 -0.8380 0.2414 0.2420 3.9301 3.9310 6.1075 6.1092 9.8747 9.8783 11.2771 11.2791 13.3666 13.3699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0737-0.9363 ( 3340 PWs) bands (ev): -47.6739 -47.6739 -24.2669 -24.2669 -19.9844 -19.9844 -19.7258 -19.7258 -19.5606 -19.5606 -19.5279 -19.5279 -7.2382 -7.2382 -5.9839 -5.9839 -5.0360 -5.0360 -5.0271 -5.0271 -0.8942 -0.8942 0.2954 0.2954 3.9627 3.9627 5.9940 5.9940 10.4665 10.4665 10.6667 10.6667 13.6173 13.6173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0527-0.0938 ( 3331 PWs) bands (ev): -47.6751 -47.6751 -24.2887 -24.2886 -20.0373 -20.0304 -19.7166 -19.6968 -19.5460 -19.5344 -19.5283 -19.5143 -7.0725 -7.0724 -5.6211 -5.6138 -5.4709 -5.4627 -4.8728 -4.8703 -0.5215 -0.5173 -0.1141 -0.1101 3.7633 3.7659 6.6671 6.6688 9.3980 9.4012 10.3055 10.3064 13.7961 13.7987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0527 0.0857 ( 3326 PWs) bands (ev): -47.6746 -47.6746 -24.2798 -24.2798 -20.0563 -20.0474 -19.7120 -19.6842 -19.5447 -19.5306 -19.5196 -19.5022 -7.0959 -7.0956 -5.7347 -5.7296 -5.3870 -5.3799 -4.8983 -4.8945 -0.7081 -0.7053 -0.0503 -0.0476 3.8370 3.8389 6.4284 6.4312 9.4844 9.4883 11.1896 11.1912 13.5685 13.5722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0527 0.2651 ( 3331 PWs) bands (ev): -47.6741 -47.6741 -24.2703 -24.2702 -20.0461 -20.0377 -19.7136 -19.6870 -19.5483 -19.5319 -19.5193 -19.5122 -7.1564 -7.1561 -5.8890 -5.8864 -5.2111 -5.2047 -4.9597 -4.9538 -0.8616 -0.8611 0.0977 0.0984 3.9200 3.9207 6.1616 6.1646 9.8343 9.8381 11.6738 11.6766 13.1261 13.1292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0527 0.4445 ( 3338 PWs) bands (ev): -47.6739 -47.6739 -24.2657 -24.2656 -20.0091 -20.0028 -19.7250 -19.7061 -19.5601 -19.5440 -19.5295 -19.5253 -7.2110 -7.2109 -5.9731 -5.9717 -5.0964 -5.0886 -5.0051 -4.9973 -0.8959 -0.8948 0.2438 0.2448 3.9602 3.9610 6.0193 6.0216 10.3672 10.3696 10.9920 10.9943 13.3958 13.3995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0527-0.8115 ( 3327 PWs) bands (ev): -47.6741 -47.6741 -24.2670 -24.2669 -20.0213 -20.0213 -19.7143 -19.7122 -19.5507 -19.5488 -19.5198 -19.5198 -7.2599 -7.2597 -5.9197 -5.9194 -5.0707 -5.0703 -5.0360 -5.0357 -0.8060 -0.8044 0.3193 0.3206 3.9397 3.9415 6.0956 6.0968 10.1550 10.1580 10.9865 10.9878 13.3584 13.3590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0527-0.6320 ( 3325 PWs) bands (ev): -47.6745 -47.6745 -24.2734 -24.2734 -20.0763 -20.0728 -19.7013 -19.6908 -19.5417 -19.5372 -19.4994 -19.4923 -7.2815 -7.2812 -5.7432 -5.7422 -5.1860 -5.1836 -5.0158 -5.0140 -0.6444 -0.6424 0.2787 0.2805 3.8724 3.8743 6.3597 6.3609 9.5462 9.5493 11.1459 11.1464 12.9253 12.9294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0527-0.4526 ( 3325 PWs) bands (ev): -47.6750 -47.6750 -24.2830 -24.2829 -20.0879 -20.0823 -19.6994 -19.6836 -19.5371 -19.5325 -19.5016 -19.4883 -7.2360 -7.2357 -5.5506 -5.5469 -5.3635 -5.3590 -4.9704 -4.9699 -0.4819 -0.4795 0.1236 0.1260 3.7926 3.7948 6.6483 6.6496 9.2533 9.2555 10.5333 10.5351 13.1090 13.1139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0527-0.2732 ( 3327 PWs) bands (ev): -47.6752 -47.6752 -24.2900 -24.2899 -20.0524 -20.0469 -19.7086 -19.6949 -19.5373 -19.5337 -19.5243 -19.5125 -7.1374 -7.1372 -5.5366 -5.5357 -5.4478 -5.4478 -4.9093 -4.9079 -0.4181 -0.4181 -0.0477 -0.0471 3.7460 3.7486 6.7645 6.7646 9.3513 9.3515 10.0012 10.0031 13.4780 13.4816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1790 0.0310 ( 3328 PWs) bands (ev): -47.6746 -47.6746 -24.2761 -24.2761 -20.0678 -20.0598 -19.7093 -19.6848 -19.5428 -19.5323 -19.5170 -19.4999 -7.0527 -7.0525 -5.7464 -5.7420 -5.4013 -5.3944 -4.9250 -4.9203 -0.7130 -0.7088 -0.0580 -0.0539 3.8569 3.8605 6.4682 6.4704 9.7247 9.7287 11.1285 11.1301 13.0690 13.0717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1790 0.2104 ( 3328 PWs) bands (ev): -47.6741 -47.6741 -24.2676 -24.2675 -20.0746 -20.0673 -19.7048 -19.6811 -19.5414 -19.5326 -19.5081 -19.4972 -7.0709 -7.0705 -5.8940 -5.8910 -5.2678 -5.2615 -4.9567 -4.9512 -0.8861 -0.8848 -0.0119 -0.0107 3.9294 3.9311 6.2333 6.2362 9.9850 9.9888 11.9283 11.9310 12.7359 12.7386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1790 0.3899 ( 3328 PWs) bands (ev): -47.6739 -47.6739 -24.2626 -24.2626 -20.0533 -20.0470 -19.7104 -19.6892 -19.5462 -19.5340 -19.5186 -19.5135 -7.1405 -7.1403 -5.9579 -5.9557 -5.1527 -5.1470 -5.0091 -5.0034 -0.9147 -0.9131 0.1289 0.1306 3.9663 3.9675 6.0883 6.0916 10.3975 10.3999 11.5370 11.5395 12.7589 12.7607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1790 0.5693 ( 3328 PWs) bands (ev): -47.6740 -47.6740 -24.2629 -24.2628 -20.0469 -20.0435 -19.7129 -19.7009 -19.5501 -19.5422 -19.5165 -19.5113 -7.2294 -7.2292 -5.9116 -5.9102 -5.1263 -5.1242 -5.0323 -5.0301 -0.7888 -0.7862 0.2892 0.2915 3.9481 3.9505 6.1315 6.1343 10.5866 10.5891 10.9432 10.9442 12.7699 12.7729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1790-0.6867 ( 3317 PWs) bands (ev): -47.6745 -47.6745 -24.2671 -24.2670 -20.0942 -20.0942 -19.6967 -19.6934 -19.5433 -19.5395 -19.4869 -19.4863 -7.3099 -7.3096 -5.7568 -5.7565 -5.1652 -5.1647 -5.0505 -5.0501 -0.5924 -0.5899 0.3850 0.3871 3.8930 3.8952 6.3670 6.3686 9.9472 9.9495 11.0168 11.0172 12.6780 12.6785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1790-0.5073 ( 3311 PWs) bands (ev): -47.6749 -47.6749 -24.2739 -24.2738 -20.1317 -20.1286 -19.6894 -19.6812 -19.5378 -19.5352 -19.4702 -19.4640 -7.3268 -7.3265 -5.5715 -5.5707 -5.2513 -5.2499 -5.0635 -5.0621 -0.4238 -0.4217 0.3441 0.3461 3.8300 3.8325 6.6594 6.6602 9.4858 9.4874 10.6767 10.6781 12.3035 12.3077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1790-0.3278 ( 3320 PWs) bands (ev): -47.6751 -47.6751 -24.2806 -24.2805 -20.1118 -20.1062 -19.6952 -19.6809 -19.5354 -19.5330 -19.4921 -19.4810 -7.2502 -7.2499 -5.4769 -5.4768 -5.3687 -5.3666 -5.0384 -5.0354 -0.3674 -0.3673 0.1799 0.1810 3.7899 3.7938 6.7876 6.7876 9.4944 9.4947 10.1581 10.1610 12.5163 12.5204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1790-0.1484 ( 3335 PWs) bands (ev): -47.6750 -47.6750 -24.2820 -24.2820 -20.0705 -20.0637 -19.7075 -19.6897 -19.5398 -19.5333 -19.5184 -19.5036 -7.1264 -7.1261 -5.5683 -5.5620 -5.4433 -5.4356 -4.9655 -4.9617 -0.4909 -0.4868 0.0156 0.0197 3.7982 3.8027 6.6869 6.6881 9.6670 9.6698 10.2775 10.2788 12.8490 12.8525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3054 0.1558 ( 3327 PWs) bands (ev): -47.6741 -47.6741 -24.2635 -24.2634 -20.0935 -20.0887 -19.6983 -19.6830 -19.5403 -19.5346 -19.4976 -19.4874 -7.0336 -7.0334 -5.9038 -5.9021 -5.2771 -5.2715 -4.9776 -4.9723 -0.9055 -0.9030 -0.0183 -0.0158 3.9570 3.9596 6.2823 6.2837 10.2436 10.2469 11.9011 11.9027 12.3608 12.3633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3054 0.3352 ( 3338 PWs) bands (ev): -47.6739 -47.6739 -24.2595 -24.2595 -20.0894 -20.0859 -19.6972 -19.6850 -19.5394 -19.5359 -19.4980 -19.4924 -7.0617 -7.0614 -5.9613 -5.9596 -5.1948 -5.1923 -5.0086 -5.0062 -0.9592 -0.9580 0.0299 0.0312 3.9876 3.9885 6.1695 6.1718 10.5336 10.5355 11.9316 11.9339 12.2402 12.2420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3054 0.5147 ( 3332 PWs) bands (ev): -47.6741 -47.6741 -24.2602 -24.2601 -20.0765 -20.0730 -19.7047 -19.6919 -19.5459 -19.5379 -19.5072 -19.4984 -7.1550 -7.1549 -5.8992 -5.8976 -5.1688 -5.1660 -5.0527 -5.0491 -0.8195 -0.8161 0.1820 0.1853 3.9650 3.9680 6.2020 6.2051 10.6770 10.6787 11.4170 11.4196 12.2000 12.2034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3054 0.6941 ( 3323 PWs) bands (ev): -47.6744 -47.6744 -24.2634 -24.2633 -20.1061 -20.1036 -19.6987 -19.6906 -19.5454 -19.5396 -19.4863 -19.4808 -7.2741 -7.2738 -5.7518 -5.7508 -5.2000 -5.1976 -5.0709 -5.0682 -0.5793 -0.5759 0.3612 0.3644 3.9102 3.9133 6.4038 6.4063 10.5001 10.5023 10.8762 10.8779 11.9971 12.0002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3054-0.5619 ( 3303 PWs) bands (ev): -47.6748 -47.6748 -24.2671 -24.2671 -20.1550 -20.1550 -19.6852 -19.6828 -19.5400 -19.5373 -19.4526 -19.4523 -7.3555 -7.3552 -5.5861 -5.5859 -5.2660 -5.2657 -5.0624 -5.0622 -0.3820 -0.3800 0.4657 0.4675 3.8571 3.8585 6.6789 6.6801 9.9361 9.9370 10.7580 10.7582 11.7104 11.7110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3054-0.3825 ( 3312 PWs) bands (ev): -47.6750 -47.6750 -24.2711 -24.2711 -20.1606 -20.1574 -19.6860 -19.6781 -19.5369 -19.5362 -19.4555 -19.4499 -7.3403 -7.3401 -5.5048 -5.5048 -5.2876 -5.2852 -5.0953 -5.0923 -0.3174 -0.3174 0.4095 0.4105 3.8300 3.8329 6.8119 6.8120 9.7656 9.7662 10.4407 10.4435 11.6345 11.6372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3054-0.2030 ( 3323 PWs) bands (ev): -47.6749 -47.6749 -24.2730 -24.2729 -20.1178 -20.1123 -19.6969 -19.6830 -19.5398 -19.5356 -19.4884 -19.4780 -7.2306 -7.2303 -5.5681 -5.5670 -5.3095 -5.3041 -5.0900 -5.0840 -0.4332 -0.4298 0.2327 0.2362 3.8427 3.8475 6.6988 6.6998 9.9704 9.9720 10.4427 10.4455 11.8863 11.8896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3054-0.0236 ( 3328 PWs) bands (ev): -47.6745 -47.6745 -24.2698 -24.2697 -20.0874 -20.0814 -19.7042 -19.6867 -19.5434 -19.5349 -19.5060 -19.4923 -7.0988 -7.0987 -5.7390 -5.7373 -5.3362 -5.3301 -5.0101 -5.0041 -0.6846 -0.6797 0.0628 0.0676 3.8943 3.8989 6.4794 6.4809 10.0417 10.0450 11.1808 11.1827 12.3000 12.3035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5791-0.7177 ( 3350 PWs) bands (ev): -47.6739 -47.6739 -24.2582 -24.2582 -20.1019 -20.1019 -19.6887 -19.6887 -19.5376 -19.5376 -19.4859 -19.4859 -7.0258 -7.0258 -5.9680 -5.9680 -5.2143 -5.2143 -5.0001 -5.0001 -0.9857 -0.9857 -0.0054 -0.0054 4.0008 4.0008 6.2084 6.2084 10.6210 10.6210 11.8247 11.8247 12.2728 12.2728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5791-0.5383 ( 3327 PWs) bands (ev): -47.6741 -47.6741 -24.2604 -24.2604 -20.0943 -20.0912 -19.6978 -19.6873 -19.5425 -19.5360 -19.4975 -19.4885 -7.0724 -7.0724 -5.8999 -5.8995 -5.2322 -5.2270 -5.0247 -5.0190 -0.8786 -0.8751 0.0616 0.0650 3.9741 3.9772 6.2690 6.2707 10.5156 10.5177 11.8590 11.8617 12.0106 12.0140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5791-0.3589 ( 3320 PWs) bands (ev): -47.6745 -47.6745 -24.2645 -24.2644 -20.1031 -20.0989 -19.7008 -19.6885 -19.5453 -19.5377 -19.4935 -19.4839 -7.1915 -7.1912 -5.7416 -5.7411 -5.2301 -5.2223 -5.0962 -5.0876 -0.6224 -0.6180 0.2299 0.2342 3.9162 3.9206 6.4512 6.4533 10.3757 10.3779 11.3845 11.3870 11.5663 11.5701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5791-0.1794 ( 3308 PWs) bands (ev): -47.6748 -47.6748 -24.2668 -24.2667 -20.1508 -20.1478 -19.6895 -19.6816 -19.5408 -19.5375 -19.4616 -19.4563 -7.3185 -7.3181 -5.5835 -5.5832 -5.2674 -5.2644 -5.0964 -5.0929 -0.3859 -0.3834 0.4178 0.4203 3.8646 3.8678 6.6954 6.6967 10.2220 10.2234 10.7210 10.7244 11.2431 11.2453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5791-1.4354 ( 3300 PWs) bands (ev): -47.6750 -47.6750 -24.2671 -24.2671 -20.1779 -20.1779 -19.6806 -19.6806 -19.5376 -19.5376 -19.4393 -19.4393 -7.3727 -7.3727 -5.5162 -5.5162 -5.3064 -5.3064 -5.0667 -5.0667 -0.2968 -0.2968 0.5063 0.5063 3.8458 3.8458 6.8224 6.8224 9.9881 9.9881 10.7198 10.7198 11.1275 11.1275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 4.8719 ev ! total energy = -182.42746680 Ry Harris-Foulkes estimate = -182.42746681 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -127.43001783 Ry hartree contribution = 73.50332738 Ry xc contribution = -35.68904637 Ry ewald contribution = -92.81172998 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file NaNO2.save init_run : 8.83s CPU 28.84s WALL ( 1 calls) electrons : 305.73s CPU 310.55s WALL ( 1 calls) Called by init_run: wfcinit : 6.63s CPU 11.05s WALL ( 1 calls) potinit : 0.34s CPU 3.50s WALL ( 1 calls) Called by electrons: c_bands : 269.64s CPU 271.40s WALL ( 12 calls) sum_band : 34.54s CPU 35.11s WALL ( 12 calls) v_of_rho : 0.12s CPU 1.60s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.12s CPU 1.09s WALL ( 13 calls) newd : 0.36s CPU 1.27s WALL ( 13 calls) mix_rho : 0.57s CPU 1.34s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.66s WALL ( 4900 calls) cegterg : 262.78s CPU 264.06s WALL ( 2352 calls) Called by sum_band: sum_band:bec : 0.51s CPU 1.21s WALL ( 2352 calls) addusdens : 0.16s CPU 0.24s WALL ( 12 calls) Called by *egterg: h_psi : 170.03s CPU 175.35s WALL ( 9887 calls) s_psi : 4.20s CPU 4.92s WALL ( 9887 calls) g_psi : 0.19s CPU 0.29s WALL ( 7339 calls) cdiaghg : 51.10s CPU 50.41s WALL ( 9691 calls) cegterg:over : 17.36s CPU 15.22s WALL ( 7339 calls) cegterg:upda : 1.00s CPU 3.07s WALL ( 7339 calls) cegterg:last : 0.46s CPU 1.26s WALL ( 2352 calls) Called by h_psi: h_psi:vloc : 155.12s CPU 158.96s WALL ( 9887 calls) h_psi:vnl : 14.75s CPU 16.04s WALL ( 9887 calls) add_vuspsi : 1.91s CPU 4.10s WALL ( 9887 calls) General routines calbec : 16.64s CPU 14.42s WALL ( 12239 calls) fft : 0.68s CPU 2.35s WALL ( 387 calls) ffts : 0.06s CPU 0.89s WALL ( 100 calls) fftw : 177.67s CPU 180.82s WALL ( 1014684 calls) interpolate : 0.25s CPU 1.13s WALL ( 100 calls) Parallel routines fft_scatter : 122.90s CPU 124.16s WALL ( 1015171 calls) PWSCF : 5m30.42s CPU 6m50.75s WALL This run was terminated on: 19:49:51 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=