Program PWSCF v.5.4.0 starts on 21Mar2017 at 22:21:50 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Atomic positions and unit cell read from directory: ./H6CN4O3.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 19 5 2685 1158 177 Max 35 20 6 2694 1185 189 Sum 2453 1395 405 193717 84319 13121 bravais-lattice index = 14 lattice parameter (alat) = 13.7459 a.u. unit-cell volume = 1940.1183 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.745867 celldm(2)= 0.498900 celldm(3)= 1.500835 celldm(4)= 0.068949 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.498900 0.000000 ) a(3) = ( 0.000000 0.103481 1.497263 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 2.004409 -0.138531 ) b(3) = ( 0.000000 0.000000 0.667885 ) PseudoPot. # 1 for O read from file: /users/gautes/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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 4 for N read from file: /users/gautes/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) H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops. (no inversion) 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 ) isym = 2 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cart. axis [1,0,0] -s -2 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 225 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.0222628), wk = 0.0044444 k( 3) = ( 0.0000000 0.0000000 0.0445257), wk = 0.0044444 k( 4) = ( 0.0000000 0.0000000 0.0667885), wk = 0.0044444 k( 5) = ( 0.0000000 0.0000000 0.0890514), wk = 0.0044444 k( 6) = ( 0.0000000 0.0000000 0.1113142), wk = 0.0044444 k( 7) = ( 0.0000000 0.0000000 0.1335770), wk = 0.0044444 k( 8) = ( 0.0000000 0.0000000 0.1558399), wk = 0.0044444 k( 9) = ( 0.0000000 0.0000000 0.1781027), wk = 0.0044444 k( 10) = ( 0.0000000 0.0000000 0.2003656), wk = 0.0044444 k( 11) = ( 0.0000000 0.0000000 0.2226284), wk = 0.0044444 k( 12) = ( 0.0000000 0.0000000 0.2448913), wk = 0.0044444 k( 13) = ( 0.0000000 0.0000000 0.2671541), wk = 0.0044444 k( 14) = ( 0.0000000 0.0000000 0.2894169), wk = 0.0044444 k( 15) = ( 0.0000000 0.0000000 0.3116798), wk = 0.0044444 k( 16) = ( 0.0000000 0.0000000 0.3339426), wk = 0.0044444 k( 17) = ( 0.0000000 0.0000000 0.3339426), wk = 0.0044444 k( 18) = ( 0.0000000 0.0228817 0.3339426), wk = 0.0044444 k( 19) = ( 0.0000000 0.0457633 0.3339426), wk = 0.0044444 k( 20) = ( 0.0000000 0.0686450 0.3339426), wk = 0.0044444 k( 21) = ( 0.0000000 0.0915267 0.3339426), wk = 0.0044444 k( 22) = ( 0.0000000 0.1144084 0.3339426), wk = 0.0044444 k( 23) = ( 0.0000000 0.1372900 0.3339426), wk = 0.0044444 k( 24) = ( 0.0000000 0.1601717 0.3339426), wk = 0.0044444 k( 25) = ( 0.0000000 0.1830534 0.3339426), wk = 0.0044444 k( 26) = ( 0.0000000 0.2059350 0.3339426), wk = 0.0044444 k( 27) = ( 0.0000000 0.2288167 0.3339426), wk = 0.0044444 k( 28) = ( 0.0000000 0.2516984 0.3339426), wk = 0.0044444 k( 29) = ( 0.0000000 0.2745800 0.3339426), wk = 0.0044444 k( 30) = ( 0.0000000 0.2974617 0.3339426), wk = 0.0044444 k( 31) = ( 0.0000000 0.3203434 0.3339426), wk = 0.0044444 k( 32) = ( 0.0000000 0.3432250 0.3339426), wk = 0.0044444 k( 33) = ( 0.0000000 0.3661067 0.3339426), wk = 0.0044444 k( 34) = ( 0.0000000 0.3889884 0.3339426), wk = 0.0044444 k( 35) = ( 0.0000000 0.4118701 0.3339426), wk = 0.0044444 k( 36) = ( 0.0000000 0.4347517 0.3339426), wk = 0.0044444 k( 37) = ( 0.0000000 0.4576334 0.3339426), wk = 0.0044444 k( 38) = ( 0.0000000 0.4805151 0.3339426), wk = 0.0044444 k( 39) = ( 0.0000000 0.5033967 0.3339426), wk = 0.0044444 k( 40) = ( 0.0000000 0.5262784 0.3339426), wk = 0.0044444 k( 41) = ( 0.0000000 0.5491601 0.3339426), wk = 0.0044444 k( 42) = ( 0.0000000 0.5720418 0.3339426), wk = 0.0044444 k( 43) = ( 0.0000000 0.5949234 0.3339426), wk = 0.0044444 k( 44) = ( 0.0000000 0.6178051 0.3339426), wk = 0.0044444 k( 45) = ( 0.0000000 0.6406867 0.3339426), wk = 0.0044444 k( 46) = ( 0.0000000 0.6635684 0.3339426), wk = 0.0044444 k( 47) = ( 0.0000000 0.6864501 0.3339426), wk = 0.0044444 k( 48) = ( 0.0000000 0.7093318 0.3339426), wk = 0.0044444 k( 49) = ( 0.0000000 0.7322134 0.3339426), wk = 0.0044444 k( 50) = ( 0.0000000 0.7550951 0.3339426), wk = 0.0044444 k( 51) = ( 0.0000000 0.7779768 0.3339426), wk = 0.0044444 k( 52) = ( 0.0000000 0.8008584 0.3339426), wk = 0.0044444 k( 53) = ( 0.0000000 0.8237401 0.3339426), wk = 0.0044444 k( 54) = ( 0.0000000 0.8466218 0.3339426), wk = 0.0044444 k( 55) = ( 0.0000000 0.8695035 0.3339426), wk = 0.0044444 k( 56) = ( 0.0000000 0.8923851 0.3339426), wk = 0.0044444 k( 57) = ( 0.0000000 0.9152668 0.3339426), wk = 0.0044444 k( 58) = ( 0.0000000 0.9381485 0.3339426), wk = 0.0044444 k( 59) = ( 0.0000000 0.9610301 0.3339426), wk = 0.0044444 k( 60) = ( 0.0000000 0.9839118 0.3339426), wk = 0.0044444 k( 61) = ( 0.0000000 0.9839118 0.3339426), wk = 0.0044444 k( 62) = ( 0.0000000 0.9884850 0.3166263), wk = 0.0044444 k( 63) = ( 0.0000000 0.9930581 0.2993099), wk = 0.0044444 k( 64) = ( 0.0000000 0.9976313 0.2819935), wk = 0.0044444 k( 65) = ( 0.0000000 1.0022045 0.2646771), wk = 0.0044444 k( 66) = ( 0.0000000 1.0022045 0.2646771), wk = 0.0044444 k( 67) = ( 0.0227273 1.0022045 0.2646771), wk = 0.0044444 k( 68) = ( 0.0454546 1.0022045 0.2646771), wk = 0.0044444 k( 69) = ( 0.0681818 1.0022045 0.2646771), wk = 0.0044444 k( 70) = ( 0.0909091 1.0022045 0.2646771), wk = 0.0044444 k( 71) = ( 0.1136364 1.0022045 0.2646771), wk = 0.0044444 k( 72) = ( 0.1363636 1.0022045 0.2646771), wk = 0.0044444 k( 73) = ( 0.1590909 1.0022045 0.2646771), wk = 0.0044444 k( 74) = ( 0.1818182 1.0022045 0.2646771), wk = 0.0044444 k( 75) = ( 0.2045454 1.0022045 0.2646771), wk = 0.0044444 k( 76) = ( 0.2272727 1.0022045 0.2646771), wk = 0.0044444 k( 77) = ( 0.2500000 1.0022045 0.2646771), wk = 0.0044444 k( 78) = ( 0.2727273 1.0022045 0.2646771), wk = 0.0044444 k( 79) = ( 0.2954545 1.0022045 0.2646771), wk = 0.0044444 k( 80) = ( 0.3181818 1.0022045 0.2646771), wk = 0.0044444 k( 81) = ( 0.3409091 1.0022045 0.2646771), wk = 0.0044444 k( 82) = ( 0.3636364 1.0022045 0.2646771), wk = 0.0044444 k( 83) = ( 0.3863636 1.0022045 0.2646771), wk = 0.0044444 k( 84) = ( 0.4090909 1.0022045 0.2646771), wk = 0.0044444 k( 85) = ( 0.4318182 1.0022045 0.2646771), wk = 0.0044444 k( 86) = ( 0.4545455 1.0022045 0.2646771), wk = 0.0044444 k( 87) = ( 0.4772727 1.0022045 0.2646771), wk = 0.0044444 k( 88) = ( 0.5000000 1.0022045 0.2646771), wk = 0.0044444 k( 89) = ( 0.5000000 1.0022045 0.2646771), wk = 0.0044444 k( 90) = ( 0.5000000 1.0067776 0.2473608), wk = 0.0044444 k( 91) = ( 0.5000000 1.0113508 0.2300444), wk = 0.0044444 k( 92) = ( 0.5000000 1.0159240 0.2127280), wk = 0.0044444 k( 93) = ( 0.5000000 1.0204971 0.1954117), wk = 0.0044444 k( 94) = ( 0.5000000 1.0204971 0.1954117), wk = 0.0044444 k( 95) = ( 0.5000000 1.0189727 0.1733552), wk = 0.0044444 k( 96) = ( 0.5000000 1.0174484 0.1512988), wk = 0.0044444 k( 97) = ( 0.5000000 1.0159240 0.1292424), wk = 0.0044444 k( 98) = ( 0.5000000 1.0143996 0.1071859), wk = 0.0044444 k( 99) = ( 0.5000000 1.0128752 0.0851295), wk = 0.0044444 k( 100) = ( 0.5000000 1.0113508 0.0630731), wk = 0.0044444 k( 101) = ( 0.5000000 1.0098264 0.0410167), wk = 0.0044444 k( 102) = ( 0.5000000 1.0083020 0.0189602), wk = 0.0044444 k( 103) = ( 0.5000000 1.0067776 -0.0030962), wk = 0.0044444 k( 104) = ( 0.5000000 1.0052533 -0.0251526), wk = 0.0044444 k( 105) = ( 0.5000000 1.0037289 -0.0472091), wk = 0.0044444 k( 106) = ( 0.5000000 1.0022045 -0.0692655), wk = 0.0044444 k( 107) = ( 0.5000000 1.0022045 -0.0692655), wk = 0.0044444 k( 108) = ( 0.4772727 1.0022045 -0.0692655), wk = 0.0044444 k( 109) = ( 0.4545455 1.0022045 -0.0692655), wk = 0.0044444 k( 110) = ( 0.4318182 1.0022045 -0.0692655), wk = 0.0044444 k( 111) = ( 0.4090909 1.0022045 -0.0692655), wk = 0.0044444 k( 112) = ( 0.3863636 1.0022045 -0.0692655), wk = 0.0044444 k( 113) = ( 0.3636364 1.0022045 -0.0692655), wk = 0.0044444 k( 114) = ( 0.3409091 1.0022045 -0.0692655), wk = 0.0044444 k( 115) = ( 0.3181818 1.0022045 -0.0692655), wk = 0.0044444 k( 116) = ( 0.2954545 1.0022045 -0.0692655), wk = 0.0044444 k( 117) = ( 0.2727273 1.0022045 -0.0692655), wk = 0.0044444 k( 118) = ( 0.2500000 1.0022045 -0.0692655), wk = 0.0044444 k( 119) = ( 0.2272727 1.0022045 -0.0692655), wk = 0.0044444 k( 120) = ( 0.2045454 1.0022045 -0.0692655), wk = 0.0044444 k( 121) = ( 0.1818182 1.0022045 -0.0692655), wk = 0.0044444 k( 122) = ( 0.1590909 1.0022045 -0.0692655), wk = 0.0044444 k( 123) = ( 0.1363636 1.0022045 -0.0692655), wk = 0.0044444 k( 124) = ( 0.1136364 1.0022045 -0.0692655), wk = 0.0044444 k( 125) = ( 0.0909091 1.0022045 -0.0692655), wk = 0.0044444 k( 126) = ( 0.0681818 1.0022045 -0.0692655), wk = 0.0044444 k( 127) = ( 0.0454546 1.0022045 -0.0692655), wk = 0.0044444 k( 128) = ( 0.0227273 1.0022045 -0.0692655), wk = 0.0044444 k( 129) = ( 0.0000000 1.0022045 -0.0692655), wk = 0.0044444 k( 130) = ( 0.0000000 1.0022045 -0.0692655), wk = 0.0044444 k( 131) = ( 0.0000000 1.0037289 -0.0472091), wk = 0.0044444 k( 132) = ( 0.0000000 1.0052533 -0.0251526), wk = 0.0044444 k( 133) = ( 0.0000000 1.0067776 -0.0030962), wk = 0.0044444 k( 134) = ( 0.0000000 1.0083020 0.0189602), wk = 0.0044444 k( 135) = ( 0.0000000 1.0098264 0.0410167), wk = 0.0044444 k( 136) = ( 0.0000000 1.0113508 0.0630731), wk = 0.0044444 k( 137) = ( 0.0000000 1.0128752 0.0851295), wk = 0.0044444 k( 138) = ( 0.0000000 1.0143996 0.1071859), wk = 0.0044444 k( 139) = ( 0.0000000 1.0159240 0.1292424), wk = 0.0044444 k( 140) = ( 0.0000000 1.0174484 0.1512988), wk = 0.0044444 k( 141) = ( 0.0000000 1.0189727 0.1733552), wk = 0.0044444 k( 142) = ( 0.0000000 1.0204971 0.1954117), wk = 0.0044444 k( 143) = ( 0.5000000 0.9839118 0.3339426), wk = 0.0044444 k( 144) = ( 0.5000000 0.9610301 0.3339426), wk = 0.0044444 k( 145) = ( 0.5000000 0.9381485 0.3339426), wk = 0.0044444 k( 146) = ( 0.5000000 0.9152668 0.3339426), wk = 0.0044444 k( 147) = ( 0.5000000 0.8923851 0.3339426), wk = 0.0044444 k( 148) = ( 0.5000000 0.8695035 0.3339426), wk = 0.0044444 k( 149) = ( 0.5000000 0.8466218 0.3339426), wk = 0.0044444 k( 150) = ( 0.5000000 0.8237401 0.3339426), wk = 0.0044444 k( 151) = ( 0.5000000 0.8008584 0.3339426), wk = 0.0044444 k( 152) = ( 0.5000000 0.7779768 0.3339426), wk = 0.0044444 k( 153) = ( 0.5000000 0.7550951 0.3339426), wk = 0.0044444 k( 154) = ( 0.5000000 0.7322134 0.3339426), wk = 0.0044444 k( 155) = ( 0.5000000 0.7093318 0.3339426), wk = 0.0044444 k( 156) = ( 0.5000000 0.6864501 0.3339426), wk = 0.0044444 k( 157) = ( 0.5000000 0.6635684 0.3339426), wk = 0.0044444 k( 158) = ( 0.5000000 0.6406867 0.3339426), wk = 0.0044444 k( 159) = ( 0.5000000 0.6178051 0.3339426), wk = 0.0044444 k( 160) = ( 0.5000000 0.5949234 0.3339426), wk = 0.0044444 k( 161) = ( 0.5000000 0.5720418 0.3339426), wk = 0.0044444 k( 162) = ( 0.5000000 0.5491601 0.3339426), wk = 0.0044444 k( 163) = ( 0.5000000 0.5262784 0.3339426), wk = 0.0044444 k( 164) = ( 0.5000000 0.5033967 0.3339426), wk = 0.0044444 k( 165) = ( 0.5000000 0.4805151 0.3339426), wk = 0.0044444 k( 166) = ( 0.5000000 0.4576334 0.3339426), wk = 0.0044444 k( 167) = ( 0.5000000 0.4347517 0.3339426), wk = 0.0044444 k( 168) = ( 0.5000000 0.4118701 0.3339426), wk = 0.0044444 k( 169) = ( 0.5000000 0.3889884 0.3339426), wk = 0.0044444 k( 170) = ( 0.5000000 0.3661067 0.3339426), wk = 0.0044444 k( 171) = ( 0.5000000 0.3432250 0.3339426), wk = 0.0044444 k( 172) = ( 0.5000000 0.3203434 0.3339426), wk = 0.0044444 k( 173) = ( 0.5000000 0.2974617 0.3339426), wk = 0.0044444 k( 174) = ( 0.5000000 0.2745800 0.3339426), wk = 0.0044444 k( 175) = ( 0.5000000 0.2516984 0.3339426), wk = 0.0044444 k( 176) = ( 0.5000000 0.2288167 0.3339426), wk = 0.0044444 k( 177) = ( 0.5000000 0.2059350 0.3339426), wk = 0.0044444 k( 178) = ( 0.5000000 0.1830534 0.3339426), wk = 0.0044444 k( 179) = ( 0.5000000 0.1601717 0.3339426), wk = 0.0044444 k( 180) = ( 0.5000000 0.1372900 0.3339426), wk = 0.0044444 k( 181) = ( 0.5000000 0.1144084 0.3339426), wk = 0.0044444 k( 182) = ( 0.5000000 0.0915267 0.3339426), wk = 0.0044444 k( 183) = ( 0.5000000 0.0686450 0.3339426), wk = 0.0044444 k( 184) = ( 0.5000000 0.0457633 0.3339426), wk = 0.0044444 k( 185) = ( 0.5000000 0.0228817 0.3339426), wk = 0.0044444 k( 186) = ( 0.5000000 -0.0000000 0.3339426), wk = 0.0044444 k( 187) = ( 0.5000000 -0.0000000 0.3339426), wk = 0.0044444 k( 188) = ( 0.5000000 -0.0000000 0.3116798), wk = 0.0044444 k( 189) = ( 0.5000000 -0.0000000 0.2894169), wk = 0.0044444 k( 190) = ( 0.5000000 -0.0000000 0.2671541), wk = 0.0044444 k( 191) = ( 0.5000000 -0.0000000 0.2448913), wk = 0.0044444 k( 192) = ( 0.5000000 -0.0000000 0.2226284), wk = 0.0044444 k( 193) = ( 0.5000000 -0.0000000 0.2003656), wk = 0.0044444 k( 194) = ( 0.5000000 -0.0000000 0.1781027), wk = 0.0044444 k( 195) = ( 0.5000000 -0.0000000 0.1558399), wk = 0.0044444 k( 196) = ( 0.5000000 -0.0000000 0.1335770), wk = 0.0044444 k( 197) = ( 0.5000000 -0.0000000 0.1113142), wk = 0.0044444 k( 198) = ( 0.5000000 -0.0000000 0.0890514), wk = 0.0044444 k( 199) = ( 0.5000000 -0.0000000 0.0667885), wk = 0.0044444 k( 200) = ( 0.5000000 -0.0000000 0.0445257), wk = 0.0044444 k( 201) = ( 0.5000000 -0.0000000 0.0222628), wk = 0.0044444 k( 202) = ( 0.5000000 -0.0000000 -0.0000000), wk = 0.0044444 k( 203) = ( 0.0000000 0.0000000 0.3339426), wk = 0.0044444 k( 204) = ( 0.0227273 -0.0000000 0.3339426), wk = 0.0044444 k( 205) = ( 0.0454546 -0.0000000 0.3339426), wk = 0.0044444 k( 206) = ( 0.0681818 -0.0000000 0.3339426), wk = 0.0044444 k( 207) = ( 0.0909091 -0.0000000 0.3339426), wk = 0.0044444 k( 208) = ( 0.1136364 -0.0000000 0.3339426), wk = 0.0044444 k( 209) = ( 0.1363636 -0.0000000 0.3339426), wk = 0.0044444 k( 210) = ( 0.1590909 -0.0000000 0.3339426), wk = 0.0044444 k( 211) = ( 0.1818182 -0.0000000 0.3339426), wk = 0.0044444 k( 212) = ( 0.2045454 -0.0000000 0.3339426), wk = 0.0044444 k( 213) = ( 0.2272727 -0.0000000 0.3339426), wk = 0.0044444 k( 214) = ( 0.2500000 -0.0000000 0.3339426), wk = 0.0044444 k( 215) = ( 0.2727273 -0.0000000 0.3339426), wk = 0.0044444 k( 216) = ( 0.2954545 -0.0000000 0.3339426), wk = 0.0044444 k( 217) = ( 0.3181818 -0.0000000 0.3339426), wk = 0.0044444 k( 218) = ( 0.3409091 -0.0000000 0.3339426), wk = 0.0044444 k( 219) = ( 0.3636364 -0.0000000 0.3339426), wk = 0.0044444 k( 220) = ( 0.3863636 -0.0000000 0.3339426), wk = 0.0044444 k( 221) = ( 0.4090909 -0.0000000 0.3339426), wk = 0.0044444 k( 222) = ( 0.4318182 -0.0000000 0.3339426), wk = 0.0044444 k( 223) = ( 0.4545455 -0.0000000 0.3339426), wk = 0.0044444 k( 224) = ( 0.4772727 -0.0000000 0.3339426), wk = 0.0044444 k( 225) = ( 0.5000000 -0.0000000 0.3339426), wk = 0.0044444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.0333333), wk = 0.0044444 k( 3) = ( 0.0000000 0.0000000 0.0666667), wk = 0.0044444 k( 4) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0044444 k( 5) = ( 0.0000000 0.0000000 0.1333333), wk = 0.0044444 k( 6) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0044444 k( 7) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0044444 k( 8) = ( 0.0000000 0.0000000 0.2333333), wk = 0.0044444 k( 9) = ( 0.0000000 0.0000000 0.2666667), wk = 0.0044444 k( 10) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0044444 k( 11) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0044444 k( 12) = ( 0.0000000 0.0000000 0.3666667), wk = 0.0044444 k( 13) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0044444 k( 14) = ( 0.0000000 0.0000000 0.4333333), wk = 0.0044444 k( 15) = ( 0.0000000 0.0000000 0.4666667), wk = 0.0044444 k( 16) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0044444 k( 17) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0044444 k( 18) = ( 0.0000000 0.0114157 0.5023678), wk = 0.0044444 k( 19) = ( 0.0000000 0.0228313 0.5047356), wk = 0.0044444 k( 20) = ( 0.0000000 0.0342470 0.5071034), wk = 0.0044444 k( 21) = ( 0.0000000 0.0456627 0.5094712), wk = 0.0044444 k( 22) = ( 0.0000000 0.0570783 0.5118390), wk = 0.0044444 k( 23) = ( 0.0000000 0.0684940 0.5142068), wk = 0.0044444 k( 24) = ( 0.0000000 0.0799097 0.5165747), wk = 0.0044444 k( 25) = ( 0.0000000 0.0913254 0.5189425), wk = 0.0044444 k( 26) = ( 0.0000000 0.1027410 0.5213103), wk = 0.0044444 k( 27) = ( 0.0000000 0.1141567 0.5236781), wk = 0.0044444 k( 28) = ( 0.0000000 0.1255724 0.5260459), wk = 0.0044444 k( 29) = ( 0.0000000 0.1369880 0.5284137), wk = 0.0044444 k( 30) = ( 0.0000000 0.1484037 0.5307815), wk = 0.0044444 k( 31) = ( 0.0000000 0.1598194 0.5331493), wk = 0.0044444 k( 32) = ( 0.0000000 0.1712350 0.5355171), wk = 0.0044444 k( 33) = ( 0.0000000 0.1826507 0.5378849), wk = 0.0044444 k( 34) = ( 0.0000000 0.1940664 0.5402527), wk = 0.0044444 k( 35) = ( 0.0000000 0.2054820 0.5426205), wk = 0.0044444 k( 36) = ( 0.0000000 0.2168977 0.5449883), wk = 0.0044444 k( 37) = ( 0.0000000 0.2283134 0.5473562), wk = 0.0044444 k( 38) = ( 0.0000000 0.2397291 0.5497240), wk = 0.0044444 k( 39) = ( 0.0000000 0.2511447 0.5520918), wk = 0.0044444 k( 40) = ( 0.0000000 0.2625604 0.5544596), wk = 0.0044444 k( 41) = ( 0.0000000 0.2739761 0.5568274), wk = 0.0044444 k( 42) = ( 0.0000000 0.2853917 0.5591952), wk = 0.0044444 k( 43) = ( 0.0000000 0.2968074 0.5615630), wk = 0.0044444 k( 44) = ( 0.0000000 0.3082231 0.5639308), wk = 0.0044444 k( 45) = ( 0.0000000 0.3196387 0.5662986), wk = 0.0044444 k( 46) = ( 0.0000000 0.3310544 0.5686664), wk = 0.0044444 k( 47) = ( 0.0000000 0.3424701 0.5710342), wk = 0.0044444 k( 48) = ( 0.0000000 0.3538857 0.5734020), wk = 0.0044444 k( 49) = ( 0.0000000 0.3653014 0.5757698), wk = 0.0044444 k( 50) = ( 0.0000000 0.3767171 0.5781376), wk = 0.0044444 k( 51) = ( 0.0000000 0.3881328 0.5805055), wk = 0.0044444 k( 52) = ( 0.0000000 0.3995484 0.5828733), wk = 0.0044444 k( 53) = ( 0.0000000 0.4109641 0.5852411), wk = 0.0044444 k( 54) = ( 0.0000000 0.4223798 0.5876089), wk = 0.0044444 k( 55) = ( 0.0000000 0.4337954 0.5899767), wk = 0.0044444 k( 56) = ( 0.0000000 0.4452111 0.5923445), wk = 0.0044444 k( 57) = ( 0.0000000 0.4566268 0.5947123), wk = 0.0044444 k( 58) = ( 0.0000000 0.4680424 0.5970801), wk = 0.0044444 k( 59) = ( 0.0000000 0.4794581 0.5994479), wk = 0.0044444 k( 60) = ( 0.0000000 0.4908738 0.6018157), wk = 0.0044444 k( 61) = ( 0.0000000 0.4908738 0.6018157), wk = 0.0044444 k( 62) = ( 0.0000000 0.4931553 0.5763618), wk = 0.0044444 k( 63) = ( 0.0000000 0.4954369 0.5509079), wk = 0.0044444 k( 64) = ( 0.0000000 0.4977184 0.5254539), wk = 0.0044444 k( 65) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0044444 k( 66) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0044444 k( 67) = ( 0.0227273 0.5000000 0.5000000), wk = 0.0044444 k( 68) = ( 0.0454546 0.5000000 0.5000000), wk = 0.0044444 k( 69) = ( 0.0681818 0.5000000 0.5000000), wk = 0.0044444 k( 70) = ( 0.0909091 0.5000000 0.5000000), wk = 0.0044444 k( 71) = ( 0.1136364 0.5000000 0.5000000), wk = 0.0044444 k( 72) = ( 0.1363636 0.5000000 0.5000000), wk = 0.0044444 k( 73) = ( 0.1590909 0.5000000 0.5000000), wk = 0.0044444 k( 74) = ( 0.1818182 0.5000000 0.5000000), wk = 0.0044444 k( 75) = ( 0.2045454 0.5000000 0.5000000), wk = 0.0044444 k( 76) = ( 0.2272727 0.5000000 0.5000000), wk = 0.0044444 k( 77) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0044444 k( 78) = ( 0.2727273 0.5000000 0.5000000), wk = 0.0044444 k( 79) = ( 0.2954545 0.5000000 0.5000000), wk = 0.0044444 k( 80) = ( 0.3181818 0.5000000 0.5000000), wk = 0.0044444 k( 81) = ( 0.3409091 0.5000000 0.5000000), wk = 0.0044444 k( 82) = ( 0.3636364 0.5000000 0.5000000), wk = 0.0044444 k( 83) = ( 0.3863636 0.5000000 0.5000000), wk = 0.0044444 k( 84) = ( 0.4090909 0.5000000 0.5000000), wk = 0.0044444 k( 85) = ( 0.4318182 0.5000000 0.5000000), wk = 0.0044444 k( 86) = ( 0.4545455 0.5000000 0.5000000), wk = 0.0044444 k( 87) = ( 0.4772727 0.5000000 0.5000000), wk = 0.0044444 k( 88) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044444 k( 89) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044444 k( 90) = ( 0.5000000 0.5022815 0.4745461), wk = 0.0044444 k( 91) = ( 0.5000000 0.5045631 0.4490921), wk = 0.0044444 k( 92) = ( 0.5000000 0.5068447 0.4236382), wk = 0.0044444 k( 93) = ( 0.5000000 0.5091262 0.3981843), wk = 0.0044444 k( 94) = ( 0.5000000 0.5091262 0.3981843), wk = 0.0044444 k( 95) = ( 0.5000000 0.5083657 0.3650023), wk = 0.0044444 k( 96) = ( 0.5000000 0.5076052 0.3318202), wk = 0.0044444 k( 97) = ( 0.5000000 0.5068447 0.2986382), wk = 0.0044444 k( 98) = ( 0.5000000 0.5060841 0.2654562), wk = 0.0044444 k( 99) = ( 0.5000000 0.5053236 0.2322742), wk = 0.0044444 k( 100) = ( 0.5000000 0.5045631 0.1990921), wk = 0.0044444 k( 101) = ( 0.5000000 0.5038026 0.1659101), wk = 0.0044444 k( 102) = ( 0.5000000 0.5030421 0.1327281), wk = 0.0044444 k( 103) = ( 0.5000000 0.5022815 0.0995461), wk = 0.0044444 k( 104) = ( 0.5000000 0.5015210 0.0663640), wk = 0.0044444 k( 105) = ( 0.5000000 0.5007605 0.0331820), wk = 0.0044444 k( 106) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0044444 k( 107) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0044444 k( 108) = ( 0.4772727 0.5000000 0.0000000), wk = 0.0044444 k( 109) = ( 0.4545455 0.5000000 0.0000000), wk = 0.0044444 k( 110) = ( 0.4318182 0.5000000 0.0000000), wk = 0.0044444 k( 111) = ( 0.4090909 0.5000000 0.0000000), wk = 0.0044444 k( 112) = ( 0.3863636 0.5000000 0.0000000), wk = 0.0044444 k( 113) = ( 0.3636364 0.5000000 0.0000000), wk = 0.0044444 k( 114) = ( 0.3409091 0.5000000 0.0000000), wk = 0.0044444 k( 115) = ( 0.3181818 0.5000000 0.0000000), wk = 0.0044444 k( 116) = ( 0.2954545 0.5000000 0.0000000), wk = 0.0044444 k( 117) = ( 0.2727273 0.5000000 0.0000000), wk = 0.0044444 k( 118) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0044444 k( 119) = ( 0.2272727 0.5000000 -0.0000000), wk = 0.0044444 k( 120) = ( 0.2045454 0.5000000 0.0000000), wk = 0.0044444 k( 121) = ( 0.1818182 0.5000000 0.0000000), wk = 0.0044444 k( 122) = ( 0.1590909 0.5000000 0.0000000), wk = 0.0044444 k( 123) = ( 0.1363636 0.5000000 0.0000000), wk = 0.0044444 k( 124) = ( 0.1136364 0.5000000 0.0000000), wk = 0.0044444 k( 125) = ( 0.0909091 0.5000000 0.0000000), wk = 0.0044444 k( 126) = ( 0.0681818 0.5000000 0.0000000), wk = 0.0044444 k( 127) = ( 0.0454546 0.5000000 0.0000000), wk = 0.0044444 k( 128) = ( 0.0227273 0.5000000 0.0000000), wk = 0.0044444 k( 129) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0044444 k( 130) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0044444 k( 131) = ( 0.0000000 0.5007605 0.0331820), wk = 0.0044444 k( 132) = ( 0.0000000 0.5015210 0.0663640), wk = 0.0044444 k( 133) = ( 0.0000000 0.5022815 0.0995461), wk = 0.0044444 k( 134) = ( 0.0000000 0.5030421 0.1327281), wk = 0.0044444 k( 135) = ( 0.0000000 0.5038026 0.1659101), wk = 0.0044444 k( 136) = ( 0.0000000 0.5045631 0.1990921), wk = 0.0044444 k( 137) = ( 0.0000000 0.5053236 0.2322742), wk = 0.0044444 k( 138) = ( 0.0000000 0.5060841 0.2654562), wk = 0.0044444 k( 139) = ( 0.0000000 0.5068447 0.2986382), wk = 0.0044444 k( 140) = ( 0.0000000 0.5076052 0.3318202), wk = 0.0044444 k( 141) = ( 0.0000000 0.5083657 0.3650022), wk = 0.0044444 k( 142) = ( 0.0000000 0.5091262 0.3981843), wk = 0.0044444 k( 143) = ( 0.5000000 0.4908738 0.6018157), wk = 0.0044444 k( 144) = ( 0.5000000 0.4794581 0.5994479), wk = 0.0044444 k( 145) = ( 0.5000000 0.4680424 0.5970801), wk = 0.0044444 k( 146) = ( 0.5000000 0.4566268 0.5947123), wk = 0.0044444 k( 147) = ( 0.5000000 0.4452111 0.5923445), wk = 0.0044444 k( 148) = ( 0.5000000 0.4337954 0.5899767), wk = 0.0044444 k( 149) = ( 0.5000000 0.4223798 0.5876089), wk = 0.0044444 k( 150) = ( 0.5000000 0.4109641 0.5852411), wk = 0.0044444 k( 151) = ( 0.5000000 0.3995484 0.5828733), wk = 0.0044444 k( 152) = ( 0.5000000 0.3881328 0.5805055), wk = 0.0044444 k( 153) = ( 0.5000000 0.3767171 0.5781376), wk = 0.0044444 k( 154) = ( 0.5000000 0.3653014 0.5757698), wk = 0.0044444 k( 155) = ( 0.5000000 0.3538857 0.5734020), wk = 0.0044444 k( 156) = ( 0.5000000 0.3424701 0.5710342), wk = 0.0044444 k( 157) = ( 0.5000000 0.3310544 0.5686664), wk = 0.0044444 k( 158) = ( 0.5000000 0.3196387 0.5662986), wk = 0.0044444 k( 159) = ( 0.5000000 0.3082231 0.5639308), wk = 0.0044444 k( 160) = ( 0.5000000 0.2968074 0.5615630), wk = 0.0044444 k( 161) = ( 0.5000000 0.2853917 0.5591952), wk = 0.0044444 k( 162) = ( 0.5000000 0.2739761 0.5568274), wk = 0.0044444 k( 163) = ( 0.5000000 0.2625604 0.5544596), wk = 0.0044444 k( 164) = ( 0.5000000 0.2511447 0.5520918), wk = 0.0044444 k( 165) = ( 0.5000000 0.2397291 0.5497240), wk = 0.0044444 k( 166) = ( 0.5000000 0.2283134 0.5473562), wk = 0.0044444 k( 167) = ( 0.5000000 0.2168977 0.5449883), wk = 0.0044444 k( 168) = ( 0.5000000 0.2054820 0.5426205), wk = 0.0044444 k( 169) = ( 0.5000000 0.1940664 0.5402527), wk = 0.0044444 k( 170) = ( 0.5000000 0.1826507 0.5378849), wk = 0.0044444 k( 171) = ( 0.5000000 0.1712350 0.5355171), wk = 0.0044444 k( 172) = ( 0.5000000 0.1598194 0.5331493), wk = 0.0044444 k( 173) = ( 0.5000000 0.1484037 0.5307815), wk = 0.0044444 k( 174) = ( 0.5000000 0.1369880 0.5284137), wk = 0.0044444 k( 175) = ( 0.5000000 0.1255724 0.5260459), wk = 0.0044444 k( 176) = ( 0.5000000 0.1141567 0.5236781), wk = 0.0044444 k( 177) = ( 0.5000000 0.1027410 0.5213103), wk = 0.0044444 k( 178) = ( 0.5000000 0.0913254 0.5189425), wk = 0.0044444 k( 179) = ( 0.5000000 0.0799097 0.5165747), wk = 0.0044444 k( 180) = ( 0.5000000 0.0684940 0.5142068), wk = 0.0044444 k( 181) = ( 0.5000000 0.0570783 0.5118390), wk = 0.0044444 k( 182) = ( 0.5000000 0.0456627 0.5094712), wk = 0.0044444 k( 183) = ( 0.5000000 0.0342470 0.5071034), wk = 0.0044444 k( 184) = ( 0.5000000 0.0228313 0.5047356), wk = 0.0044444 k( 185) = ( 0.5000000 0.0114157 0.5023678), wk = 0.0044444 k( 186) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0044444 k( 187) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0044444 k( 188) = ( 0.5000000 0.0000000 0.4666667), wk = 0.0044444 k( 189) = ( 0.5000000 0.0000000 0.4333333), wk = 0.0044444 k( 190) = ( 0.5000000 0.0000000 0.4000000), wk = 0.0044444 k( 191) = ( 0.5000000 0.0000000 0.3666667), wk = 0.0044444 k( 192) = ( 0.5000000 0.0000000 0.3333333), wk = 0.0044444 k( 193) = ( 0.5000000 0.0000000 0.3000000), wk = 0.0044444 k( 194) = ( 0.5000000 0.0000000 0.2666667), wk = 0.0044444 k( 195) = ( 0.5000000 0.0000000 0.2333333), wk = 0.0044444 k( 196) = ( 0.5000000 0.0000000 0.2000000), wk = 0.0044444 k( 197) = ( 0.5000000 0.0000000 0.1666667), wk = 0.0044444 k( 198) = ( 0.5000000 0.0000000 0.1333333), wk = 0.0044444 k( 199) = ( 0.5000000 0.0000000 0.1000000), wk = 0.0044444 k( 200) = ( 0.5000000 0.0000000 0.0666667), wk = 0.0044444 k( 201) = ( 0.5000000 0.0000000 0.0333333), wk = 0.0044444 k( 202) = ( 0.5000000 0.0000000 -0.0000000), wk = 0.0044444 k( 203) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0044444 k( 204) = ( 0.0227273 0.0000000 0.5000000), wk = 0.0044444 k( 205) = ( 0.0454546 0.0000000 0.5000000), wk = 0.0044444 k( 206) = ( 0.0681818 0.0000000 0.5000000), wk = 0.0044444 k( 207) = ( 0.0909091 0.0000000 0.5000000), wk = 0.0044444 k( 208) = ( 0.1136364 0.0000000 0.5000000), wk = 0.0044444 k( 209) = ( 0.1363636 0.0000000 0.5000000), wk = 0.0044444 k( 210) = ( 0.1590909 0.0000000 0.5000000), wk = 0.0044444 k( 211) = ( 0.1818182 0.0000000 0.5000000), wk = 0.0044444 k( 212) = ( 0.2045454 0.0000000 0.5000000), wk = 0.0044444 k( 213) = ( 0.2272727 0.0000000 0.5000000), wk = 0.0044444 k( 214) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0044444 k( 215) = ( 0.2727273 0.0000000 0.5000000), wk = 0.0044444 k( 216) = ( 0.2954545 0.0000000 0.5000000), wk = 0.0044444 k( 217) = ( 0.3181818 0.0000000 0.5000000), wk = 0.0044444 k( 218) = ( 0.3409091 0.0000000 0.5000000), wk = 0.0044444 k( 219) = ( 0.3636364 0.0000000 0.5000000), wk = 0.0044444 k( 220) = ( 0.3863636 0.0000000 0.5000000), wk = 0.0044444 k( 221) = ( 0.4090909 0.0000000 0.5000000), wk = 0.0044444 k( 222) = ( 0.4318182 0.0000000 0.5000000), wk = 0.0044444 k( 223) = ( 0.4545455 0.0000000 0.5000000), wk = 0.0044444 k( 224) = ( 0.4772727 0.0000000 0.5000000), wk = 0.0044444 k( 225) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0044444 Dense grid: 193717 G-vectors FFT dimensions: ( 80, 40, 120) Smooth grid: 84319 G-vectors FFT dimensions: ( 60, 30, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 304, 58) NL pseudopotentials 0.29 Mb ( 152, 124) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2692) G-vector shells 0.02 Mb ( 2599) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.08 Mb ( 304, 232) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.22 Mb ( 124, 2, 58) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./H6CN4O3.save/charge-density.dat negative rho (up, down): 9.537E-06 0.000E+00 Starting wfc are 76 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.4 secs Computing kpt #: 2 total cpu time spent up to now is 5.0 secs Computing kpt #: 3 total cpu time spent up to now is 6.5 secs Computing kpt #: 4 total cpu time spent up to now is 8.0 secs Computing kpt #: 5 total cpu time spent up to now is 9.7 secs Computing kpt #: 6 total cpu time spent up to now is 11.2 secs Computing kpt #: 7 total cpu time spent up to now is 12.8 secs Computing kpt #: 8 total cpu time spent up to now is 14.4 secs Computing kpt #: 9 total cpu time spent up to now is 16.1 secs Computing kpt #: 10 total cpu time spent up to now is 17.7 secs Computing kpt #: 11 total cpu time spent up to now is 19.3 secs Computing kpt #: 12 total cpu time spent up to now is 21.0 secs Computing kpt #: 13 total cpu time spent up to now is 22.7 secs Computing kpt #: 14 total cpu time spent up to now is 24.3 secs Computing kpt #: 15 total cpu time spent up to now is 26.1 secs Computing kpt #: 16 total cpu time spent up to now is 27.9 secs Computing kpt #: 17 total cpu time spent up to now is 29.4 secs Computing kpt #: 18 total cpu time spent up to now is 30.9 secs Computing kpt #: 19 total cpu time spent up to now is 32.6 secs Computing kpt #: 20 total cpu time spent up to now is 34.1 secs Computing kpt #: 21 total cpu time spent up to now is 35.7 secs Computing kpt #: 22 total cpu time spent up to now is 37.5 secs Computing kpt #: 23 total cpu time spent up to now is 39.1 secs Computing kpt #: 24 total cpu time spent up to now is 40.8 secs Computing kpt #: 25 total cpu time spent up to now is 42.6 secs Computing kpt #: 26 total cpu time spent up to now is 44.4 secs Computing kpt #: 27 total cpu time spent up to now is 46.1 secs Computing kpt #: 28 total cpu time spent up to now is 47.6 secs Computing kpt #: 29 total cpu time spent up to now is 49.5 secs Computing kpt #: 30 total cpu time spent up to now is 51.2 secs Computing kpt #: 31 total cpu time spent up to now is 52.7 secs Computing kpt #: 32 total cpu time spent up to now is 54.3 secs Computing kpt #: 33 total cpu time spent up to now is 55.9 secs Computing kpt #: 34 total cpu time spent up to now is 57.6 secs Computing kpt #: 35 total cpu time spent up to now is 59.3 secs Computing kpt #: 36 total cpu time spent up to now is 61.0 secs Computing kpt #: 37 total cpu time spent up to now is 62.5 secs Computing kpt #: 38 total cpu time spent up to now is 64.0 secs Computing kpt #: 39 total cpu time spent up to now is 65.5 secs Computing kpt #: 40 total cpu time spent up to now is 67.0 secs Computing kpt #: 41 total cpu time spent up to now is 68.5 secs Computing kpt #: 42 total cpu time spent up to now is 70.0 secs Computing kpt #: 43 total cpu time spent up to now is 71.6 secs Computing kpt #: 44 total cpu time spent up to now is 73.1 secs Computing kpt #: 45 total cpu time spent up to now is 74.8 secs Computing kpt #: 46 total cpu time spent up to now is 76.7 secs Computing kpt #: 47 total cpu time spent up to now is 78.4 secs Computing kpt #: 48 total cpu time spent up to now is 80.2 secs Computing kpt #: 49 total cpu time spent up to now is 81.9 secs Computing kpt #: 50 total cpu time spent up to now is 83.7 secs Computing kpt #: 51 total cpu time spent up to now is 85.2 secs Computing kpt #: 52 total cpu time spent up to now is 86.9 secs Computing kpt #: 53 total cpu time spent up to now is 88.2 secs Computing kpt #: 54 total cpu time spent up to now is 89.7 secs Computing kpt #: 55 total cpu time spent up to now is 91.0 secs Computing kpt #: 56 total cpu time spent up to now is 92.5 secs Computing kpt #: 57 total cpu time spent up to now is 94.0 secs Computing kpt #: 58 total cpu time spent up to now is 95.5 secs Computing kpt #: 59 total cpu time spent up to now is 96.9 secs Computing kpt #: 60 total cpu time spent up to now is 98.4 secs Computing kpt #: 61 total cpu time spent up to now is 99.7 secs Computing kpt #: 62 total cpu time spent up to now is 101.0 secs Computing kpt #: 63 total cpu time spent up to now is 102.4 secs Computing kpt #: 64 total cpu time spent up to now is 103.8 secs Computing kpt #: 65 total cpu time spent up to now is 105.3 secs Computing kpt #: 66 total cpu time spent up to now is 106.6 secs Computing kpt #: 67 total cpu time spent up to now is 108.0 secs Computing kpt #: 68 total cpu time spent up to now is 109.5 secs Computing kpt #: 69 total cpu time spent up to now is 111.0 secs Computing kpt #: 70 total cpu time spent up to now is 112.5 secs Computing kpt #: 71 total cpu time spent up to now is 114.0 secs Computing kpt #: 72 total cpu time spent up to now is 115.6 secs Computing kpt #: 73 total cpu time spent up to now is 117.1 secs Computing kpt #: 74 total cpu time spent up to now is 118.8 secs Computing kpt #: 75 total cpu time spent up to now is 120.3 secs Computing kpt #: 76 total cpu time spent up to now is 121.8 secs Computing kpt #: 77 total cpu time spent up to now is 123.3 secs Computing kpt #: 78 total cpu time spent up to now is 124.8 secs Computing kpt #: 79 total cpu time spent up to now is 126.2 secs Computing kpt #: 80 total cpu time spent up to now is 127.7 secs Computing kpt #: 81 total cpu time spent up to now is 129.1 secs Computing kpt #: 82 total cpu time spent up to now is 130.6 secs Computing kpt #: 83 total cpu time spent up to now is 132.1 secs Computing kpt #: 84 total cpu time spent up to now is 133.5 secs Computing kpt #: 85 total cpu time spent up to now is 135.0 secs Computing kpt #: 86 total cpu time spent up to now is 136.5 secs Computing kpt #: 87 total cpu time spent up to now is 138.0 secs Computing kpt #: 88 total cpu time spent up to now is 139.7 secs Computing kpt #: 89 total cpu time spent up to now is 141.1 secs Computing kpt #: 90 total cpu time spent up to now is 142.5 secs Computing kpt #: 91 total cpu time spent up to now is 144.2 secs Computing kpt #: 92 total cpu time spent up to now is 145.7 secs Computing kpt #: 93 total cpu time spent up to now is 147.1 secs Computing kpt #: 94 total cpu time spent up to now is 148.5 secs Computing kpt #: 95 total cpu time spent up to now is 150.0 secs Computing kpt #: 96 total cpu time spent up to now is 151.5 secs Computing kpt #: 97 total cpu time spent up to now is 153.0 secs Computing kpt #: 98 total cpu time spent up to now is 154.4 secs Computing kpt #: 99 total cpu time spent up to now is 155.9 secs Computing kpt #: 100 total cpu time spent up to now is 157.3 secs Computing kpt #: 101 total cpu time spent up to now is 158.8 secs Computing kpt #: 102 total cpu time spent up to now is 160.3 secs Computing kpt #: 103 total cpu time spent up to now is 161.8 secs Computing kpt #: 104 total cpu time spent up to now is 163.2 secs Computing kpt #: 105 total cpu time spent up to now is 164.7 secs Computing kpt #: 106 total cpu time spent up to now is 166.3 secs Computing kpt #: 107 total cpu time spent up to now is 167.7 secs Computing kpt #: 108 total cpu time spent up to now is 169.2 secs Computing kpt #: 109 total cpu time spent up to now is 170.8 secs Computing kpt #: 110 total cpu time spent up to now is 172.2 secs Computing kpt #: 111 total cpu time spent up to now is 173.6 secs Computing kpt #: 112 total cpu time spent up to now is 175.1 secs Computing kpt #: 113 total cpu time spent up to now is 176.5 secs Computing kpt #: 114 total cpu time spent up to now is 177.9 secs Computing kpt #: 115 total cpu time spent up to now is 179.3 secs Computing kpt #: 116 total cpu time spent up to now is 180.6 secs Computing kpt #: 117 total cpu time spent up to now is 182.0 secs Computing kpt #: 118 total cpu time spent up to now is 183.4 secs Computing kpt #: 119 total cpu time spent up to now is 184.7 secs Computing kpt #: 120 total cpu time spent up to now is 186.0 secs Computing kpt #: 121 total cpu time spent up to now is 187.5 secs Computing kpt #: 122 total cpu time spent up to now is 189.1 secs Computing kpt #: 123 total cpu time spent up to now is 190.8 secs Computing kpt #: 124 total cpu time spent up to now is 192.2 secs Computing kpt #: 125 total cpu time spent up to now is 193.5 secs Computing kpt #: 126 total cpu time spent up to now is 194.8 secs Computing kpt #: 127 total cpu time spent up to now is 196.1 secs Computing kpt #: 128 total cpu time spent up to now is 197.5 secs Computing kpt #: 129 total cpu time spent up to now is 198.8 secs Computing kpt #: 130 total cpu time spent up to now is 200.2 secs Computing kpt #: 131 total cpu time spent up to now is 201.7 secs Computing kpt #: 132 total cpu time spent up to now is 203.2 secs Computing kpt #: 133 total cpu time spent up to now is 204.6 secs Computing kpt #: 134 total cpu time spent up to now is 206.1 secs Computing kpt #: 135 total cpu time spent up to now is 207.6 secs Computing kpt #: 136 total cpu time spent up to now is 208.9 secs Computing kpt #: 137 total cpu time spent up to now is 210.4 secs Computing kpt #: 138 total cpu time spent up to now is 211.9 secs Computing kpt #: 139 total cpu time spent up to now is 213.5 secs Computing kpt #: 140 total cpu time spent up to now is 215.0 secs Computing kpt #: 141 total cpu time spent up to now is 216.6 secs Computing kpt #: 142 total cpu time spent up to now is 218.1 secs Computing kpt #: 143 total cpu time spent up to now is 219.6 secs Computing kpt #: 144 total cpu time spent up to now is 221.2 secs Computing kpt #: 145 total cpu time spent up to now is 222.8 secs Computing kpt #: 146 total cpu time spent up to now is 224.4 secs Computing kpt #: 147 total cpu time spent up to now is 226.1 secs Computing kpt #: 148 total cpu time spent up to now is 227.7 secs Computing kpt #: 149 total cpu time spent up to now is 229.4 secs Computing kpt #: 150 total cpu time spent up to now is 231.0 secs Computing kpt #: 151 total cpu time spent up to now is 232.7 secs Computing kpt #: 152 total cpu time spent up to now is 234.2 secs Computing kpt #: 153 total cpu time spent up to now is 235.9 secs Computing kpt #: 154 total cpu time spent up to now is 237.6 secs Computing kpt #: 155 total cpu time spent up to now is 239.5 secs Computing kpt #: 156 total cpu time spent up to now is 241.2 secs Computing kpt #: 157 total cpu time spent up to now is 243.1 secs Computing kpt #: 158 total cpu time spent up to now is 244.7 secs Computing kpt #: 159 total cpu time spent up to now is 246.3 secs Computing kpt #: 160 total cpu time spent up to now is 247.9 secs Computing kpt #: 161 total cpu time spent up to now is 249.5 secs Computing kpt #: 162 total cpu time spent up to now is 251.2 secs Computing kpt #: 163 total cpu time spent up to now is 252.8 secs Computing kpt #: 164 total cpu time spent up to now is 254.4 secs Computing kpt #: 165 total cpu time spent up to now is 256.1 secs Computing kpt #: 166 total cpu time spent up to now is 257.7 secs Computing kpt #: 167 total cpu time spent up to now is 259.3 secs Computing kpt #: 168 total cpu time spent up to now is 260.9 secs Computing kpt #: 169 total cpu time spent up to now is 262.5 secs Computing kpt #: 170 total cpu time spent up to now is 264.0 secs Computing kpt #: 171 total cpu time spent up to now is 265.4 secs Computing kpt #: 172 total cpu time spent up to now is 267.0 secs Computing kpt #: 173 total cpu time spent up to now is 268.7 secs Computing kpt #: 174 total cpu time spent up to now is 270.3 secs Computing kpt #: 175 total cpu time spent up to now is 271.9 secs Computing kpt #: 176 total cpu time spent up to now is 273.6 secs Computing kpt #: 177 total cpu time spent up to now is 275.3 secs Computing kpt #: 178 total cpu time spent up to now is 276.9 secs Computing kpt #: 179 total cpu time spent up to now is 278.7 secs Computing kpt #: 180 total cpu time spent up to now is 280.4 secs Computing kpt #: 181 total cpu time spent up to now is 282.0 secs Computing kpt #: 182 total cpu time spent up to now is 283.8 secs Computing kpt #: 183 total cpu time spent up to now is 285.6 secs Computing kpt #: 184 total cpu time spent up to now is 287.5 secs Computing kpt #: 185 total cpu time spent up to now is 289.2 secs Computing kpt #: 186 total cpu time spent up to now is 290.9 secs Computing kpt #: 187 total cpu time spent up to now is 292.7 secs Computing kpt #: 188 total cpu time spent up to now is 294.4 secs Computing kpt #: 189 total cpu time spent up to now is 296.1 secs Computing kpt #: 190 total cpu time spent up to now is 297.9 secs Computing kpt #: 191 total cpu time spent up to now is 299.6 secs Computing kpt #: 192 total cpu time spent up to now is 301.4 secs Computing kpt #: 193 total cpu time spent up to now is 303.0 secs Computing kpt #: 194 total cpu time spent up to now is 304.7 secs Computing kpt #: 195 total cpu time spent up to now is 306.4 secs Computing kpt #: 196 total cpu time spent up to now is 308.2 secs Computing kpt #: 197 total cpu time spent up to now is 309.6 secs Computing kpt #: 198 total cpu time spent up to now is 311.2 secs Computing kpt #: 199 total cpu time spent up to now is 312.7 secs Computing kpt #: 200 total cpu time spent up to now is 314.2 secs Computing kpt #: 201 total cpu time spent up to now is 315.7 secs Computing kpt #: 202 total cpu time spent up to now is 317.2 secs Computing kpt #: 203 total cpu time spent up to now is 318.9 secs Computing kpt #: 204 total cpu time spent up to now is 320.6 secs Computing kpt #: 205 total cpu time spent up to now is 322.4 secs Computing kpt #: 206 total cpu time spent up to now is 324.1 secs Computing kpt #: 207 total cpu time spent up to now is 325.8 secs Computing kpt #: 208 total cpu time spent up to now is 327.6 secs Computing kpt #: 209 total cpu time spent up to now is 329.3 secs Computing kpt #: 210 total cpu time spent up to now is 330.8 secs Computing kpt #: 211 total cpu time spent up to now is 332.6 secs Computing kpt #: 212 total cpu time spent up to now is 334.3 secs Computing kpt #: 213 total cpu time spent up to now is 336.2 secs Computing kpt #: 214 total cpu time spent up to now is 337.9 secs Computing kpt #: 215 total cpu time spent up to now is 339.4 secs Computing kpt #: 216 total cpu time spent up to now is 341.0 secs Computing kpt #: 217 total cpu time spent up to now is 342.5 secs Computing kpt #: 218 total cpu time spent up to now is 344.1 secs Computing kpt #: 219 total cpu time spent up to now is 345.6 secs Computing kpt #: 220 total cpu time spent up to now is 347.2 secs Computing kpt #: 221 total cpu time spent up to now is 348.8 secs Computing kpt #: 222 total cpu time spent up to now is 350.4 secs Computing kpt #: 223 total cpu time spent up to now is 352.1 secs Computing kpt #: 224 total cpu time spent up to now is 353.8 secs Computing kpt #: 225 total cpu time spent up to now is 355.2 secs ethr = 2.08E-08, avg # of iterations = 20.4 total cpu time spent up to now is 355.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 10557 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3470 -25.3470 -24.8025 -24.8025 -21.0585 -21.0585 -20.3407 -20.3407 -18.4061 -18.4061 -17.9102 -17.9102 -16.4361 -16.4361 -16.0472 -16.0472 -13.7501 -13.7501 -12.3014 -12.3014 -10.9542 -10.9542 -9.7747 -9.7747 -8.0834 -8.0834 -7.7694 -7.7694 -7.4374 -7.4374 -7.3722 -7.3722 -6.4570 -6.4570 -2.7473 -2.7473 -2.5866 -2.5866 -2.1510 -2.1510 -1.9785 -1.9785 -0.6544 -0.6544 -0.5583 -0.5583 -0.1878 -0.1878 1.7922 1.7922 1.8258 1.8258 2.4555 2.4555 k = 0.0000 0.0000 0.0223 ( 10565 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3470 -25.3470 -24.8025 -24.8025 -21.0585 -21.0585 -20.3407 -20.3407 -18.4061 -18.4061 -17.9102 -17.9102 -16.4362 -16.4362 -16.0472 -16.0472 -13.7501 -13.7501 -12.3015 -12.3015 -10.9542 -10.9542 -9.7747 -9.7747 -8.0834 -8.0834 -7.7694 -7.7694 -7.4374 -7.4374 -7.3722 -7.3722 -6.4571 -6.4571 -2.7473 -2.7473 -2.5866 -2.5866 -2.1510 -2.1510 -1.9784 -1.9784 -0.6543 -0.6543 -0.5583 -0.5583 -0.1878 -0.1878 1.7919 1.7919 1.8258 1.8258 2.4553 2.4553 k = 0.0000 0.0000 0.0445 ( 10558 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3469 -25.3469 -24.8025 -24.8025 -21.0585 -21.0585 -20.3407 -20.3407 -18.4061 -18.4061 -17.9102 -17.9102 -16.4362 -16.4362 -16.0472 -16.0472 -13.7501 -13.7501 -12.3015 -12.3015 -10.9542 -10.9542 -9.7747 -9.7747 -8.0834 -8.0834 -7.7694 -7.7694 -7.4374 -7.4373 -7.3722 -7.3722 -6.4571 -6.4571 -2.7474 -2.7474 -2.5866 -2.5866 -2.1510 -2.1510 -1.9784 -1.9784 -0.6540 -0.6540 -0.5583 -0.5583 -0.1879 -0.1879 1.7909 1.7909 1.8256 1.8257 2.4547 2.4547 k = 0.0000 0.0000 0.0668 ( 10558 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3469 -25.3469 -24.8025 -24.8025 -21.0585 -21.0585 -20.3407 -20.3407 -18.4061 -18.4061 -17.9102 -17.9102 -16.4362 -16.4362 -16.0472 -16.0472 -13.7501 -13.7501 -12.3015 -12.3015 -10.9542 -10.9542 -9.7746 -9.7746 -8.0834 -8.0834 -7.7694 -7.7694 -7.4373 -7.4373 -7.3723 -7.3722 -6.4571 -6.4571 -2.7475 -2.7475 -2.5866 -2.5866 -2.1510 -2.1510 -1.9783 -1.9783 -0.6536 -0.6535 -0.5583 -0.5583 -0.1880 -0.1880 1.7894 1.7894 1.8255 1.8255 2.4538 2.4538 k = 0.0000 0.0000 0.0891 ( 10568 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3469 -25.3469 -24.8025 -24.8025 -21.0585 -21.0585 -20.3407 -20.3407 -18.4061 -18.4061 -17.9102 -17.9102 -16.4362 -16.4362 -16.0473 -16.0473 -13.7501 -13.7501 -12.3015 -12.3015 -10.9542 -10.9542 -9.7746 -9.7746 -8.0834 -8.0834 -7.7694 -7.7694 -7.4373 -7.4372 -7.3723 -7.3723 -6.4571 -6.4571 -2.7477 -2.7477 -2.5866 -2.5866 -2.1510 -2.1510 -1.9782 -1.9782 -0.6529 -0.6529 -0.5583 -0.5583 -0.1882 -0.1882 1.7874 1.7874 1.8252 1.8252 2.4525 2.4525 k = 0.0000 0.0000 0.1113 ( 10575 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3470 -25.3470 -24.8025 -24.8025 -21.0585 -21.0585 -20.3407 -20.3407 -18.4061 -18.4061 -17.9102 -17.9102 -16.4362 -16.4362 -16.0473 -16.0473 -13.7501 -13.7501 -12.3015 -12.3015 -10.9542 -10.9542 -9.7745 -9.7745 -8.0834 -8.0834 -7.7694 -7.7694 -7.4372 -7.4372 -7.3724 -7.3724 -6.4571 -6.4571 -2.7479 -2.7479 -2.5866 -2.5866 -2.1510 -2.1510 -1.9781 -1.9781 -0.6522 -0.6521 -0.5582 -0.5582 -0.1885 -0.1884 1.7850 1.7850 1.8250 1.8250 2.4510 2.4510 k = 0.0000 0.0000 0.1336 ( 10562 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3469 -25.3469 -24.8025 -24.8025 -21.0585 -21.0585 -20.3407 -20.3407 -18.4061 -18.4061 -17.9102 -17.9102 -16.4362 -16.4362 -16.0473 -16.0473 -13.7501 -13.7501 -12.3015 -12.3015 -10.9543 -10.9543 -9.7745 -9.7745 -8.0835 -8.0835 -7.7694 -7.7694 -7.4371 -7.4371 -7.3725 -7.3725 -6.4571 -6.4571 -2.7481 -2.7481 -2.5866 -2.5866 -2.1509 -2.1509 -1.9779 -1.9779 -0.6513 -0.6513 -0.5582 -0.5582 -0.1887 -0.1887 1.7823 1.7823 1.8246 1.8247 2.4493 2.4493 k = 0.0000 0.0000 0.1558 ( 10561 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3469 -25.3469 -24.8025 -24.8025 -21.0585 -21.0585 -20.3407 -20.3407 -18.4061 -18.4061 -17.9102 -17.9102 -16.4362 -16.4362 -16.0473 -16.0473 -13.7501 -13.7501 -12.3015 -12.3015 -10.9543 -10.9543 -9.7744 -9.7744 -8.0835 -8.0835 -7.7694 -7.7694 -7.4370 -7.4370 -7.3726 -7.3726 -6.4571 -6.4571 -2.7483 -2.7483 -2.5866 -2.5866 -2.1509 -2.1509 -1.9778 -1.9778 -0.6504 -0.6503 -0.5581 -0.5581 -0.1890 -0.1890 1.7793 1.7793 1.8243 1.8243 2.4476 2.4476 k = 0.0000 0.0000 0.1781 ( 10562 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3469 -25.3469 -24.8025 -24.8025 -21.0585 -21.0585 -20.3407 -20.3407 -18.4061 -18.4061 -17.9102 -17.9102 -16.4362 -16.4362 -16.0473 -16.0473 -13.7501 -13.7501 -12.3015 -12.3015 -10.9543 -10.9543 -9.7743 -9.7743 -8.0835 -8.0835 -7.7694 -7.7694 -7.4370 -7.4369 -7.3727 -7.3727 -6.4571 -6.4571 -2.7485 -2.7485 -2.5866 -2.5866 -2.1509 -2.1509 -1.9776 -1.9776 -0.6494 -0.6494 -0.5581 -0.5581 -0.1893 -0.1892 1.7764 1.7764 1.8240 1.8240 2.4458 2.4458 k = 0.0000 0.0000 0.2004 ( 10558 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3469 -25.3469 -24.8025 -24.8025 -21.0585 -21.0585 -20.3407 -20.3407 -18.4061 -18.4061 -17.9102 -17.9102 -16.4362 -16.4362 -16.0473 -16.0473 -13.7501 -13.7501 -12.3015 -12.3015 -10.9543 -10.9543 -9.7742 -9.7742 -8.0836 -8.0836 -7.7694 -7.7694 -7.4369 -7.4368 -7.3728 -7.3728 -6.4570 -6.4570 -2.7487 -2.7487 -2.5866 -2.5866 -2.1509 -2.1509 -1.9775 -1.9775 -0.6485 -0.6484 -0.5580 -0.5580 -0.1895 -0.1895 1.7734 1.7734 1.8236 1.8236 2.4441 2.4441 k = 0.0000 0.0000 0.2226 ( 10563 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3469 -25.3469 -24.8025 -24.8025 -21.0585 -21.0585 -20.3407 -20.3407 -18.4061 -18.4061 -17.9102 -17.9102 -16.4362 -16.4362 -16.0473 -16.0473 -13.7502 -13.7502 -12.3015 -12.3015 -10.9544 -10.9544 -9.7741 -9.7741 -8.0836 -8.0836 -7.7694 -7.7694 -7.4368 -7.4368 -7.3729 -7.3729 -6.4571 -6.4571 -2.7490 -2.7490 -2.5866 -2.5866 -2.1509 -2.1509 -1.9774 -1.9773 -0.6476 -0.6476 -0.5580 -0.5580 -0.1898 -0.1898 1.7707 1.7707 1.8233 1.8233 2.4425 2.4425 k = 0.0000 0.0000 0.2449 ( 10568 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3470 -25.3470 -24.8025 -24.8025 -21.0585 -21.0585 -20.3407 -20.3407 -18.4061 -18.4061 -17.9102 -17.9102 -16.4362 -16.4362 -16.0473 -16.0473 -13.7502 -13.7502 -12.3015 -12.3015 -10.9544 -10.9544 -9.7741 -9.7741 -8.0836 -8.0836 -7.7694 -7.7694 -7.4367 -7.4367 -7.3730 -7.3730 -6.4571 -6.4571 -2.7491 -2.7491 -2.5866 -2.5866 -2.1509 -2.1509 -1.9772 -1.9772 -0.6468 -0.6468 -0.5579 -0.5579 -0.1900 -0.1900 1.7683 1.7683 1.8230 1.8230 2.4412 2.4412 k = 0.0000 0.0000 0.2672 ( 10571 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3470 -25.3470 -24.8025 -24.8025 -21.0585 -21.0585 -20.3407 -20.3407 -18.4061 -18.4061 -17.9102 -17.9102 -16.4362 -16.4362 -16.0473 -16.0473 -13.7502 -13.7502 -12.3015 -12.3015 -10.9544 -10.9544 -9.7740 -9.7740 -8.0837 -8.0837 -7.7694 -7.7694 -7.4367 -7.4366 -7.3731 -7.3731 -6.4571 -6.4571 -2.7493 -2.7493 -2.5867 -2.5867 -2.1509 -2.1509 -1.9771 -1.9771 -0.6462 -0.6461 -0.5579 -0.5579 -0.1902 -0.1902 1.7663 1.7663 1.8228 1.8228 2.4400 2.4400 k = 0.0000 0.0000 0.2894 ( 10579 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3470 -25.3470 -24.8025 -24.8025 -21.0585 -21.0585 -20.3407 -20.3407 -18.4061 -18.4061 -17.9102 -17.9102 -16.4362 -16.4362 -16.0473 -16.0473 -13.7502 -13.7502 -12.3015 -12.3015 -10.9544 -10.9544 -9.7740 -9.7740 -8.0837 -8.0837 -7.7694 -7.7694 -7.4366 -7.4366 -7.3731 -7.3731 -6.4571 -6.4571 -2.7494 -2.7494 -2.5867 -2.5867 -2.1509 -2.1509 -1.9771 -1.9771 -0.6457 -0.6457 -0.5579 -0.5579 -0.1904 -0.1904 1.7648 1.7648 1.8226 1.8226 2.4392 2.4392 k = 0.0000 0.0000 0.3117 ( 10581 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3470 -25.3470 -24.8025 -24.8025 -21.0585 -21.0585 -20.3407 -20.3407 -18.4061 -18.4061 -17.9102 -17.9102 -16.4362 -16.4362 -16.0473 -16.0473 -13.7502 -13.7502 -12.3015 -12.3015 -10.9544 -10.9544 -9.7740 -9.7740 -8.0837 -8.0837 -7.7694 -7.7694 -7.4366 -7.4366 -7.3732 -7.3732 -6.4571 -6.4571 -2.7495 -2.7495 -2.5867 -2.5867 -2.1509 -2.1509 -1.9770 -1.9770 -0.6454 -0.6454 -0.5579 -0.5579 -0.1904 -0.1904 1.7639 1.7639 1.8225 1.8225 2.4387 2.4387 k = 0.0000 0.0000 0.3339 ( 10576 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3470 -25.3470 -24.8025 -24.8025 -21.0585 -21.0585 -20.3407 -20.3407 -18.4061 -18.4061 -17.9102 -17.9102 -16.4362 -16.4362 -16.0473 -16.0473 -13.7502 -13.7502 -12.3015 -12.3015 -10.9544 -10.9544 -9.7740 -9.7740 -8.0837 -8.0837 -7.7694 -7.7694 -7.4366 -7.4366 -7.3732 -7.3732 -6.4571 -6.4571 -2.7495 -2.7495 -2.5867 -2.5867 -2.1509 -2.1509 -1.9770 -1.9770 -0.6453 -0.6453 -0.5579 -0.5579 -0.1905 -0.1905 1.7636 1.7636 1.8225 1.8225 2.4385 2.4385 k = 0.0000 0.0000 0.3339 ( 10576 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3470 -25.3470 -24.8025 -24.8025 -21.0585 -21.0585 -20.3407 -20.3407 -18.4061 -18.4061 -17.9102 -17.9102 -16.4362 -16.4362 -16.0473 -16.0473 -13.7502 -13.7502 -12.3015 -12.3015 -10.9544 -10.9544 -9.7740 -9.7740 -8.0837 -8.0837 -7.7694 -7.7694 -7.4366 -7.4366 -7.3732 -7.3732 -6.4571 -6.4571 -2.7495 -2.7495 -2.5867 -2.5867 -2.1509 -2.1509 -1.9770 -1.9770 -0.6453 -0.6453 -0.5579 -0.5579 -0.1905 -0.1905 1.7636 1.7636 1.8225 1.8225 2.4385 2.4385 k = 0.0000 0.0229 0.3339 ( 10583 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3470 -25.3470 -24.8024 -24.8024 -21.0585 -21.0585 -20.3407 -20.3407 -18.4061 -18.4061 -17.9103 -17.9103 -16.4362 -16.4362 -16.0474 -16.0474 -13.7503 -13.7503 -12.3014 -12.3014 -10.9556 -10.9556 -9.7739 -9.7739 -8.0843 -8.0843 -7.7693 -7.7693 -7.4366 -7.4366 -7.3728 -7.3728 -6.4577 -6.4577 -2.7495 -2.7495 -2.5867 -2.5864 -2.1515 -2.1512 -1.9769 -1.9769 -0.6445 -0.6444 -0.5579 -0.5578 -0.1895 -0.1894 1.7649 1.7649 1.8236 1.8236 2.4404 2.4405 k = 0.0000 0.0458 0.3339 ( 10572 PWs) bands (ev): -27.7368 -27.7368 -26.3891 -26.3891 -25.3470 -25.3470 -24.8022 -24.8022 -21.0584 -21.0584 -20.3408 -20.3408 -18.4062 -18.4062 -17.9106 -17.9106 -16.4361 -16.4361 -16.0475 -16.0475 -13.7506 -13.7506 -12.3013 -12.3013 -10.9590 -10.9590 -9.7739 -9.7739 -8.0861 -8.0861 -7.7693 -7.7692 -7.4366 -7.4365 -7.3716 -7.3716 -6.4594 -6.4594 -2.7495 -2.7494 -2.5865 -2.5860 -2.1530 -2.1523 -1.9765 -1.9765 -0.6422 -0.6421 -0.5579 -0.5577 -0.1866 -0.1864 1.7687 1.7688 1.8268 1.8269 2.4461 2.4462 k = 0.0000 0.0686 0.3339 ( 10570 PWs) bands (ev): -27.7362 -27.7362 -26.3889 -26.3889 -25.3471 -25.3471 -24.8019 -24.8019 -21.0583 -21.0583 -20.3408 -20.3408 -18.4062 -18.4062 -17.9111 -17.9111 -16.4360 -16.4360 -16.0477 -16.0477 -13.7512 -13.7511 -12.3012 -12.3012 -10.9647 -10.9647 -9.7737 -9.7737 -8.0892 -8.0891 -7.7691 -7.7691 -7.4365 -7.4364 -7.3697 -7.3697 -6.4623 -6.4623 -2.7494 -2.7493 -2.5861 -2.5854 -2.1553 -2.1543 -1.9758 -1.9758 -0.6384 -0.6382 -0.5579 -0.5575 -0.1817 -0.1813 1.7752 1.7752 1.8323 1.8323 2.4554 2.4557 k = 0.0000 0.0915 0.3339 ( 10577 PWs) bands (ev): -27.7353 -27.7353 -26.3885 -26.3885 -25.3472 -25.3472 -24.8014 -24.8014 -21.0581 -21.0581 -20.3409 -20.3409 -18.4063 -18.4063 -17.9117 -17.9117 -16.4358 -16.4358 -16.0480 -16.0480 -13.7519 -13.7519 -12.3010 -12.3010 -10.9726 -10.9726 -9.7735 -9.7735 -8.0934 -8.0932 -7.7690 -7.7689 -7.4365 -7.4363 -7.3671 -7.3671 -6.4664 -6.4664 -2.7493 -2.7491 -2.5856 -2.5845 -2.1585 -2.1572 -1.9750 -1.9750 -0.6330 -0.6327 -0.5578 -0.5574 -0.1748 -0.1743 1.7842 1.7842 1.8398 1.8399 2.4685 2.4688 k = 0.0000 0.1144 0.3339 ( 10571 PWs) bands (ev): -27.7342 -27.7342 -26.3881 -26.3881 -25.3473 -25.3473 -24.8008 -24.8008 -21.0578 -21.0578 -20.3411 -20.3411 -18.4064 -18.4064 -17.9126 -17.9126 -16.4356 -16.4356 -16.0483 -16.0483 -13.7529 -13.7528 -12.3008 -12.3008 -10.9826 -10.9826 -9.7733 -9.7733 -8.0987 -8.0985 -7.7687 -7.7687 -7.4364 -7.4362 -7.3638 -7.3638 -6.4716 -6.4716 -2.7491 -2.7489 -2.5848 -2.5835 -2.1625 -2.1608 -1.9739 -1.9739 -0.6260 -0.6257 -0.5577 -0.5571 -0.1659 -0.1654 1.7959 1.7959 1.8496 1.8497 2.4852 2.4855 k = 0.0000 0.1373 0.3339 ( 10568 PWs) bands (ev): -27.7328 -27.7328 -26.3875 -26.3875 -25.3475 -25.3475 -24.8001 -24.8001 -21.0575 -21.0575 -20.3413 -20.3412 -18.4065 -18.4065 -17.9137 -17.9137 -16.4354 -16.4354 -16.0487 -16.0487 -13.7540 -13.7540 -12.3005 -12.3005 -10.9946 -10.9946 -9.7730 -9.7730 -8.1052 -8.1050 -7.7684 -7.7684 -7.4363 -7.4361 -7.3600 -7.3599 -6.4779 -6.4779 -2.7489 -2.7486 -2.5838 -2.5823 -2.1673 -2.1653 -1.9726 -1.9726 -0.6176 -0.6172 -0.5576 -0.5569 -0.1551 -0.1545 1.8102 1.8102 1.8615 1.8617 2.5052 2.5057 k = 0.0000 0.1602 0.3339 ( 10568 PWs) bands (ev): -27.7312 -27.7312 -26.3869 -26.3869 -25.3477 -25.3477 -24.7992 -24.7992 -21.0571 -21.0571 -20.3414 -20.3414 -18.4066 -18.4066 -17.9149 -17.9149 -16.4351 -16.4351 -16.0492 -16.0492 -13.7554 -13.7554 -12.3002 -12.3002 -11.0086 -11.0085 -9.7727 -9.7727 -8.1128 -8.1125 -7.7681 -7.7680 -7.4362 -7.4359 -7.3556 -7.3555 -6.4852 -6.4852 -2.7487 -2.7484 -2.5827 -2.5809 -2.1729 -2.1706 -1.9711 -1.9711 -0.6078 -0.6073 -0.5575 -0.5567 -0.1424 -0.1417 1.8272 1.8272 1.8756 1.8757 2.5286 2.5291 k = 0.0000 0.1831 0.3339 ( 10556 PWs) bands (ev): -27.7294 -27.7294 -26.3861 -26.3861 -25.3479 -25.3479 -24.7983 -24.7983 -21.0567 -21.0567 -20.3417 -20.3417 -18.4067 -18.4067 -17.9163 -17.9163 -16.4348 -16.4348 -16.0498 -16.0498 -13.7570 -13.7569 -12.2998 -12.2998 -11.0243 -11.0243 -9.7723 -9.7723 -8.1214 -8.1211 -7.7677 -7.7676 -7.4360 -7.4357 -7.3508 -7.3507 -6.4935 -6.4935 -2.7484 -2.7481 -2.5814 -2.5793 -2.1792 -2.1766 -1.9695 -1.9695 -0.5965 -0.5960 -0.5573 -0.5564 -0.1278 -0.1270 1.8469 1.8470 1.8917 1.8919 2.5550 2.5556 k = 0.0000 0.2059 0.3339 ( 10545 PWs) bands (ev): -27.7273 -27.7273 -26.3853 -26.3853 -25.3482 -25.3482 -24.7972 -24.7972 -21.0562 -21.0562 -20.3419 -20.3419 -18.4069 -18.4068 -17.9179 -17.9179 -16.4344 -16.4344 -16.0504 -16.0504 -13.7587 -13.7587 -12.2993 -12.2993 -11.0417 -11.0417 -9.7718 -9.7718 -8.1310 -8.1306 -7.7673 -7.7672 -7.4358 -7.4355 -7.3456 -7.3455 -6.5028 -6.5028 -2.7481 -2.7477 -2.5799 -2.5776 -2.1862 -2.1832 -1.9677 -1.9677 -0.5839 -0.5833 -0.5571 -0.5561 -0.1112 -0.1103 1.8694 1.8694 1.9100 1.9102 2.5843 2.5849 k = 0.0000 0.2288 0.3339 ( 10546 PWs) bands (ev): -27.7251 -27.7251 -26.3844 -26.3844 -25.3485 -25.3485 -24.7960 -24.7960 -21.0557 -21.0557 -20.3422 -20.3422 -18.4070 -18.4070 -17.9196 -17.9196 -16.4340 -16.4340 -16.0512 -16.0511 -13.7607 -13.7606 -12.2988 -12.2988 -11.0607 -11.0606 -9.7713 -9.7712 -8.1415 -8.1411 -7.7668 -7.7667 -7.4356 -7.4353 -7.3402 -7.3401 -6.5130 -6.5130 -2.7477 -2.7473 -2.5783 -2.5757 -2.1939 -2.1906 -1.9659 -1.9659 -0.5700 -0.5694 -0.5569 -0.5559 -0.0928 -0.0918 1.8947 1.8947 1.9304 1.9306 2.6159 2.6167 k = 0.0000 0.2517 0.3339 ( 10547 PWs) bands (ev): -27.7226 -27.7226 -26.3834 -26.3834 -25.3488 -25.3488 -24.7947 -24.7947 -21.0551 -21.0551 -20.3425 -20.3425 -18.4072 -18.4072 -17.9215 -17.9215 -16.4336 -16.4336 -16.0519 -16.0519 -13.7628 -13.7628 -12.2983 -12.2983 -11.0810 -11.0809 -9.7707 -9.7706 -8.1529 -8.1525 -7.7663 -7.7662 -7.4354 -7.4350 -7.3346 -7.3345 -6.5240 -6.5240 -2.7473 -2.7469 -2.5766 -2.5737 -2.2022 -2.1985 -1.9640 -1.9639 -0.5568 -0.5558 -0.5547 -0.5542 -0.0724 -0.0713 1.9228 1.9228 1.9529 1.9531 2.6497 2.6505 k = 0.0000 0.2746 0.3339 ( 10541 PWs) bands (ev): -27.7200 -27.7200 -26.3824 -26.3824 -25.3491 -25.3491 -24.7933 -24.7933 -21.0545 -21.0545 -20.3428 -20.3428 -18.4074 -18.4074 -17.9235 -17.9235 -16.4331 -16.4331 -16.0528 -16.0527 -13.7651 -13.7651 -12.2977 -12.2977 -11.1025 -11.1025 -9.7700 -9.7700 -8.1651 -8.1647 -7.7657 -7.7656 -7.4351 -7.4348 -7.3289 -7.3288 -6.5358 -6.5358 -2.7469 -2.7464 -2.5747 -2.5715 -2.2110 -2.2070 -1.9620 -1.9620 -0.5566 -0.5554 -0.5388 -0.5381 -0.0500 -0.0489 1.9537 1.9537 1.9774 1.9776 2.6850 2.6859 k = 0.0000 0.2975 0.3339 ( 10542 PWs) bands (ev): -27.7172 -27.7172 -26.3813 -26.3813 -25.3495 -25.3495 -24.7919 -24.7919 -21.0539 -21.0539 -20.3432 -20.3431 -18.4076 -18.4076 -17.9257 -17.9256 -16.4327 -16.4327 -16.0536 -16.0536 -13.7676 -13.7676 -12.2971 -12.2971 -11.1251 -11.1251 -9.7693 -9.7693 -8.1780 -8.1776 -7.7651 -7.7650 -7.4348 -7.4345 -7.3231 -7.3230 -6.5483 -6.5482 -2.7464 -2.7460 -2.5727 -2.5692 -2.2203 -2.2160 -1.9600 -1.9600 -0.5564 -0.5551 -0.5219 -0.5211 -0.0257 -0.0244 1.9875 1.9875 2.0039 2.0042 2.7212 2.7222 k = 0.0000 0.3203 0.3339 ( 10552 PWs) bands (ev): -27.7142 -27.7142 -26.3801 -26.3801 -25.3499 -25.3499 -24.7903 -24.7903 -21.0532 -21.0532 -20.3435 -20.3435 -18.4079 -18.4078 -17.9279 -17.9279 -16.4322 -16.4322 -16.0545 -16.0545 -13.7703 -13.7702 -12.2965 -12.2965 -11.1485 -11.1485 -9.7685 -9.7685 -8.1917 -8.1913 -7.7645 -7.7643 -7.4345 -7.4342 -7.3175 -7.3174 -6.5614 -6.5613 -2.7460 -2.7455 -2.5706 -2.5669 -2.2301 -2.2254 -1.9581 -1.9580 -0.5562 -0.5549 -0.5042 -0.5034 0.0008 0.0021 2.0241 2.0241 2.0324 2.0328 2.7575 2.7586 k = 0.0000 0.3432 0.3339 ( 10555 PWs) bands (ev): -27.7111 -27.7111 -26.3788 -26.3788 -25.3504 -25.3504 -24.7887 -24.7887 -21.0525 -21.0525 -20.3439 -20.3439 -18.4081 -18.4081 -17.9303 -17.9303 -16.4317 -16.4317 -16.0555 -16.0555 -13.7731 -13.7730 -12.2959 -12.2959 -11.1727 -11.1727 -9.7676 -9.7676 -8.2059 -8.2055 -7.7638 -7.7637 -7.4342 -7.4338 -7.3120 -7.3119 -6.5751 -6.5750 -2.7454 -2.7449 -2.5685 -2.5644 -2.2402 -2.2352 -1.9562 -1.9561 -0.5560 -0.5547 -0.4859 -0.4851 0.0294 0.0307 2.0628 2.0630 2.0638 2.0639 2.7930 2.7941 k = 0.0000 0.3661 0.3339 ( 10559 PWs) bands (ev): -27.7078 -27.7078 -26.3776 -26.3776 -25.3508 -25.3508 -24.7870 -24.7870 -21.0518 -21.0518 -20.3443 -20.3443 -18.4084 -18.4083 -17.9328 -17.9328 -16.4312 -16.4311 -16.0565 -16.0565 -13.7760 -13.7760 -12.2952 -12.2952 -11.1975 -11.1974 -9.7667 -9.7667 -8.2206 -8.2202 -7.7631 -7.7629 -7.4339 -7.4335 -7.3067 -7.3066 -6.5892 -6.5892 -2.7449 -2.7444 -2.5663 -2.5619 -2.2507 -2.2453 -1.9543 -1.9543 -0.5559 -0.5545 -0.4673 -0.4665 0.0602 0.0616 2.0954 2.0958 2.1060 2.1060 2.8267 2.8279 k = 0.0000 0.3890 0.3339 ( 10552 PWs) bands (ev): -27.7045 -27.7045 -26.3762 -26.3762 -25.3513 -25.3513 -24.7853 -24.7853 -21.0510 -21.0510 -20.3447 -20.3447 -18.4086 -18.4086 -17.9353 -17.9353 -16.4306 -16.4306 -16.0575 -16.0575 -13.7791 -13.7790 -12.2945 -12.2945 -11.2226 -11.2226 -9.7657 -9.7657 -8.2358 -8.2354 -7.7624 -7.7622 -7.4335 -7.4331 -7.3017 -7.3015 -6.6037 -6.6037 -2.7443 -2.7438 -2.5640 -2.5593 -2.2613 -2.2557 -1.9526 -1.9525 -0.5557 -0.5543 -0.4485 -0.4476 0.0934 0.0948 2.1298 2.1302 2.1511 2.1512 2.8576 2.8588 k = 0.0000 0.4119 0.3339 ( 10542 PWs) bands (ev): -27.7010 -27.7010 -26.3749 -26.3749 -25.3518 -25.3518 -24.7834 -24.7834 -21.0502 -21.0502 -20.3451 -20.3451 -18.4089 -18.4089 -17.9379 -17.9379 -16.4301 -16.4300 -16.0586 -16.0586 -13.7823 -13.7822 -12.2937 -12.2937 -11.2480 -11.2480 -9.7646 -9.7646 -8.2513 -8.2509 -7.7616 -7.7614 -7.4331 -7.4327 -7.2969 -7.2968 -6.6186 -6.6185 -2.7437 -2.7432 -2.5617 -2.5567 -2.2722 -2.2662 -1.9510 -1.9509 -0.5556 -0.5542 -0.4297 -0.4289 0.1290 0.1305 2.1661 2.1665 2.1991 2.1992 2.8849 2.8861 k = 0.0000 0.4348 0.3339 ( 10530 PWs) bands (ev): -27.6975 -27.6975 -26.3735 -26.3735 -25.3523 -25.3523 -24.7816 -24.7816 -21.0494 -21.0494 -20.3456 -20.3456 -18.4092 -18.4091 -17.9406 -17.9406 -16.4295 -16.4295 -16.0596 -16.0596 -13.7856 -13.7855 -12.2930 -12.2930 -11.2735 -11.2735 -9.7635 -9.7635 -8.2672 -8.2667 -7.7608 -7.7606 -7.4327 -7.4323 -7.2925 -7.2924 -6.6337 -6.6336 -2.7431 -2.7425 -2.5595 -2.5541 -2.2832 -2.2768 -1.9495 -1.9494 -0.5556 -0.5541 -0.4112 -0.4103 0.1672 0.1687 2.2042 2.2046 2.2497 2.2498 2.9082 2.9093 k = 0.0000 0.4576 0.3339 ( 10541 PWs) bands (ev): -27.6939 -27.6939 -26.3720 -26.3720 -25.3528 -25.3528 -24.7797 -24.7797 -21.0486 -21.0486 -20.3460 -20.3460 -18.4095 -18.4095 -17.9433 -17.9433 -16.4290 -16.4290 -16.0608 -16.0607 -13.7890 -13.7889 -12.2922 -12.2922 -11.2990 -11.2990 -9.7624 -9.7623 -8.2832 -8.2828 -7.7600 -7.7598 -7.4323 -7.4319 -7.2885 -7.2884 -6.6490 -6.6489 -2.7424 -2.7419 -2.5573 -2.5516 -2.2942 -2.2875 -1.9481 -1.9481 -0.5555 -0.5540 -0.3930 -0.3922 0.2079 0.2094 2.2442 2.2446 2.3030 2.3031 2.9275 2.9284 k = 0.0000 0.4805 0.3339 ( 10545 PWs) bands (ev): -27.6903 -27.6903 -26.3706 -26.3706 -25.3533 -25.3533 -24.7779 -24.7779 -21.0478 -21.0478 -20.3465 -20.3465 -18.4098 -18.4098 -17.9461 -17.9460 -16.4284 -16.4284 -16.0618 -16.0618 -13.7925 -13.7924 -12.2915 -12.2915 -11.3243 -11.3243 -9.7611 -9.7611 -8.2994 -8.2989 -7.7591 -7.7590 -7.4319 -7.4315 -7.2849 -7.2847 -6.6643 -6.6643 -2.7418 -2.7412 -2.5551 -2.5491 -2.3052 -2.2982 -1.9469 -1.9469 -0.5555 -0.5540 -0.3754 -0.3746 0.2513 0.2528 2.2859 2.2864 2.3587 2.3589 2.9431 2.9439 k = 0.0000 0.5034 0.3339 ( 10550 PWs) bands (ev): -27.6866 -27.6866 -26.3692 -26.3692 -25.3539 -25.3539 -24.7760 -24.7760 -21.0469 -21.0469 -20.3469 -20.3469 -18.4101 -18.4101 -17.9488 -17.9488 -16.4279 -16.4279 -16.0630 -16.0629 -13.7960 -13.7959 -12.2907 -12.2907 -11.3493 -11.3493 -9.7599 -9.7598 -8.3155 -8.3151 -7.7583 -7.7581 -7.4315 -7.4311 -7.2816 -7.2815 -6.6797 -6.6796 -2.7411 -2.7406 -2.5530 -2.5466 -2.3161 -2.3087 -1.9459 -1.9458 -0.5555 -0.5540 -0.3586 -0.3577 0.2975 0.2990 2.3293 2.3298 2.4168 2.4170 2.9557 2.9564 k = 0.0000 0.5263 0.3339 ( 10552 PWs) bands (ev): -27.6829 -27.6829 -26.3677 -26.3677 -25.3545 -25.3545 -24.7741 -24.7741 -21.0461 -21.0461 -20.3474 -20.3474 -18.4105 -18.4105 -17.9516 -17.9515 -16.4274 -16.4274 -16.0641 -16.0640 -13.7996 -13.7995 -12.2899 -12.2899 -11.3739 -11.3738 -9.7586 -9.7585 -8.3317 -8.3313 -7.7574 -7.7573 -7.4311 -7.4307 -7.2788 -7.2786 -6.6950 -6.6949 -2.7404 -2.7399 -2.5510 -2.5443 -2.3268 -2.3191 -1.9450 -1.9450 -0.5555 -0.5541 -0.3425 -0.3417 0.3464 0.3479 2.3745 2.3750 2.4769 2.4771 2.9661 2.9667 k = 0.0000 0.5492 0.3339 ( 10551 PWs) bands (ev): -27.6793 -27.6793 -26.3663 -26.3663 -25.3550 -25.3550 -24.7722 -24.7722 -21.0453 -21.0453 -20.3478 -20.3478 -18.4108 -18.4108 -17.9543 -17.9543 -16.4269 -16.4268 -16.0651 -16.0651 -13.8032 -13.8031 -12.2892 -12.2892 -11.3979 -11.3979 -9.7572 -9.7572 -8.3477 -8.3473 -7.7566 -7.7564 -7.4306 -7.4303 -7.2763 -7.2762 -6.7101 -6.7100 -2.7397 -2.7392 -2.5492 -2.5422 -2.3373 -2.3292 -1.9443 -1.9442 -0.5556 -0.5542 -0.3273 -0.3266 0.3981 0.3996 2.4212 2.4218 2.5388 2.5389 2.9750 2.9755 k = 0.0000 0.5720 0.3339 ( 10541 PWs) bands (ev): -27.6756 -27.6756 -26.3649 -26.3649 -25.3556 -25.3556 -24.7703 -24.7703 -21.0445 -21.0445 -20.3483 -20.3483 -18.4111 -18.4111 -17.9570 -17.9570 -16.4264 -16.4263 -16.0662 -16.0662 -13.8068 -13.8067 -12.2884 -12.2884 -11.4213 -11.4213 -9.7558 -9.7558 -8.3635 -8.3632 -7.7557 -7.7555 -7.4302 -7.4298 -7.2742 -7.2741 -6.7249 -6.7249 -2.7390 -2.7385 -2.5476 -2.5402 -2.3474 -2.3391 -1.9438 -1.9437 -0.5557 -0.5543 -0.3131 -0.3124 0.4525 0.4540 2.4696 2.4701 2.6018 2.6020 2.9834 2.9838 k = 0.0000 0.5949 0.3339 ( 10542 PWs) bands (ev): -27.6720 -27.6720 -26.3635 -26.3635 -25.3562 -25.3562 -24.7685 -24.7685 -21.0437 -21.0437 -20.3487 -20.3487 -18.4114 -18.4114 -17.9597 -17.9596 -16.4259 -16.4259 -16.0673 -16.0672 -13.8103 -13.8103 -12.2877 -12.2877 -11.4440 -11.4440 -9.7544 -9.7544 -8.3791 -8.3787 -7.7548 -7.7547 -7.4298 -7.4294 -7.2725 -7.2724 -6.7395 -6.7395 -2.7383 -2.7378 -2.5461 -2.5384 -2.3571 -2.3485 -1.9434 -1.9433 -0.5558 -0.5544 -0.2999 -0.2992 0.5096 0.5111 2.5194 2.5199 2.6651 2.6653 2.9921 2.9925 k = 0.0000 0.6178 0.3339 ( 10540 PWs) bands (ev): -27.6685 -27.6685 -26.3621 -26.3621 -25.3567 -25.3567 -24.7667 -24.7667 -21.0429 -21.0429 -20.3492 -20.3492 -18.4117 -18.4117 -17.9623 -17.9622 -16.4254 -16.4254 -16.0683 -16.0683 -13.8139 -13.8138 -12.2869 -12.2869 -11.4658 -11.4658 -9.7530 -9.7530 -8.3943 -8.3939 -7.7540 -7.7538 -7.4294 -7.4290 -7.2712 -7.2711 -6.7538 -6.7537 -2.7376 -2.7371 -2.5448 -2.5369 -2.3663 -2.3575 -1.9432 -1.9431 -0.5559 -0.5546 -0.2877 -0.2871 0.5694 0.5708 2.5706 2.5712 2.7273 2.7275 3.0027 3.0030 k = 0.0000 0.6407 0.3339 ( 10542 PWs) bands (ev): -27.6651 -27.6651 -26.3608 -26.3608 -25.3573 -25.3573 -24.7649 -24.7649 -21.0421 -21.0421 -20.3496 -20.3496 -18.4121 -18.4120 -17.9648 -17.9648 -16.4250 -16.4250 -16.0693 -16.0693 -13.8174 -13.8173 -12.2862 -12.2862 -11.4868 -11.4868 -9.7516 -9.7516 -8.4090 -8.4087 -7.7531 -7.7530 -7.4289 -7.4286 -7.2701 -7.2701 -6.7676 -6.7675 -2.7369 -2.7364 -2.5438 -2.5357 -2.3750 -2.3660 -1.9431 -1.9430 -0.5561 -0.5548 -0.2765 -0.2759 0.6317 0.6331 2.6231 2.6237 2.7858 2.7860 3.0171 3.0174 k = 0.0000 0.6636 0.3339 ( 10539 PWs) bands (ev): -27.6618 -27.6618 -26.3595 -26.3595 -25.3578 -25.3578 -24.7632 -24.7632 -21.0414 -21.0414 -20.3500 -20.3500 -18.4124 -18.4124 -17.9673 -17.9672 -16.4246 -16.4245 -16.0703 -16.0702 -13.8208 -13.8207 -12.2855 -12.2855 -11.5068 -11.5067 -9.7502 -9.7502 -8.4233 -8.4230 -7.7523 -7.7522 -7.4285 -7.4282 -7.2694 -7.2693 -6.7809 -6.7808 -2.7362 -2.7357 -2.5430 -2.5348 -2.3830 -2.3740 -1.9431 -1.9430 -0.5563 -0.5550 -0.2663 -0.2657 0.6965 0.6978 2.6769 2.6774 2.8367 2.8369 3.0384 3.0387 k = 0.0000 0.6865 0.3339 ( 10539 PWs) bands (ev): -27.6586 -27.6586 -26.3583 -26.3583 -25.3584 -25.3584 -24.7616 -24.7616 -21.0407 -21.0407 -20.3504 -20.3504 -18.4127 -18.4127 -17.9696 -17.9696 -16.4241 -16.4241 -16.0712 -16.0712 -13.8241 -13.8240 -12.2849 -12.2849 -11.5257 -11.5257 -9.7488 -9.7488 -8.4370 -8.4367 -7.7515 -7.7514 -7.4281 -7.4278 -7.2689 -7.2688 -6.7936 -6.7935 -2.7355 -2.7351 -2.5425 -2.5343 -2.3904 -2.3814 -1.9432 -1.9431 -0.5564 -0.5553 -0.2570 -0.2565 0.7635 0.7649 2.7316 2.7322 2.8757 2.8759 3.0684 3.0687 k = 0.0000 0.7093 0.3339 ( 10531 PWs) bands (ev): -27.6555 -27.6555 -26.3571 -26.3571 -25.3589 -25.3589 -24.7600 -24.7600 -21.0400 -21.0400 -20.3508 -20.3508 -18.4129 -18.4129 -17.9718 -17.9718 -16.4238 -16.4238 -16.0721 -16.0721 -13.8273 -13.8272 -12.2842 -12.2842 -11.5435 -11.5435 -9.7474 -9.7474 -8.4500 -8.4497 -7.7507 -7.7506 -7.4277 -7.4275 -7.2686 -7.2685 -6.8057 -6.8056 -2.7349 -2.7345 -2.5423 -2.5341 -2.3971 -2.3882 -1.9435 -1.9434 -0.5566 -0.5555 -0.2487 -0.2482 0.8328 0.8340 2.7873 2.7879 2.9016 2.9018 3.1016 3.1019 k = 0.0000 0.7322 0.3339 ( 10527 PWs) bands (ev): -27.6526 -27.6526 -26.3560 -26.3560 -25.3594 -25.3594 -24.7585 -24.7585 -21.0394 -21.0394 -20.3512 -20.3512 -18.4132 -18.4132 -17.9739 -17.9739 -16.4234 -16.4234 -16.0729 -16.0729 -13.8303 -13.8303 -12.2836 -12.2836 -11.5602 -11.5602 -9.7461 -9.7461 -8.4624 -8.4621 -7.7500 -7.7498 -7.4274 -7.4271 -7.2685 -7.2685 -6.8171 -6.8170 -2.7342 -2.7339 -2.5424 -2.5343 -2.4030 -2.3943 -1.9438 -1.9437 -0.5568 -0.5558 -0.2412 -0.2407 0.9040 0.9052 2.8436 2.8442 2.9174 2.9176 3.1187 3.1193 k = 0.0000 0.7551 0.3339 ( 10527 PWs) bands (ev): -27.6499 -27.6499 -26.3549 -26.3549 -25.3598 -25.3598 -24.7571 -24.7571 -21.0388 -21.0388 -20.3515 -20.3515 -18.4135 -18.4135 -17.9759 -17.9759 -16.4231 -16.4231 -16.0737 -16.0737 -13.8332 -13.8331 -12.2830 -12.2830 -11.5756 -11.5756 -9.7448 -9.7448 -8.4739 -8.4737 -7.7493 -7.7491 -7.4270 -7.4268 -7.2686 -7.2685 -6.8277 -6.8277 -2.7336 -2.7333 -2.5426 -2.5348 -2.4082 -2.3997 -1.9441 -1.9440 -0.5570 -0.5560 -0.2345 -0.2341 0.9769 0.9781 2.9003 2.9009 2.9267 2.9268 3.0968 3.0976 k = 0.0000 0.7780 0.3339 ( 10522 PWs) bands (ev): -27.6474 -27.6474 -26.3539 -26.3539 -25.3603 -25.3603 -24.7558 -24.7558 -21.0382 -21.0382 -20.3518 -20.3518 -18.4137 -18.4137 -17.9778 -17.9778 -16.4228 -16.4228 -16.0745 -16.0745 -13.8359 -13.8358 -12.2825 -12.2825 -11.5899 -11.5899 -9.7436 -9.7436 -8.4847 -8.4845 -7.7486 -7.7485 -7.4267 -7.4265 -7.2688 -7.2687 -6.8376 -6.8376 -2.7331 -2.7327 -2.5431 -2.5357 -2.4126 -2.4046 -1.9445 -1.9445 -0.5572 -0.5563 -0.2286 -0.2282 1.0513 1.0525 2.9313 2.9314 2.9571 2.9577 3.0414 3.0422 k = 0.0000 0.8009 0.3339 ( 10523 PWs) bands (ev): -27.6450 -27.6450 -26.3530 -26.3530 -25.3607 -25.3607 -24.7547 -24.7547 -21.0377 -21.0377 -20.3521 -20.3521 -18.4140 -18.4140 -17.9795 -17.9795 -16.4225 -16.4225 -16.0751 -16.0751 -13.8384 -13.8383 -12.2820 -12.2820 -11.6028 -11.6028 -9.7425 -9.7425 -8.4946 -8.4944 -7.7480 -7.7479 -7.4264 -7.4262 -7.2691 -7.2690 -6.8467 -6.8467 -2.7325 -2.7322 -2.5437 -2.5368 -2.4163 -2.4088 -1.9450 -1.9449 -0.5574 -0.5566 -0.2234 -0.2231 1.1268 1.1280 2.9267 2.9270 2.9758 2.9763 3.0136 3.0142 k = 0.0000 0.8237 0.3339 ( 10522 PWs) bands (ev): -27.6429 -27.6429 -26.3522 -26.3522 -25.3611 -25.3611 -24.7536 -24.7536 -21.0372 -21.0372 -20.3524 -20.3524 -18.4142 -18.4142 -17.9810 -17.9810 -16.4223 -16.4223 -16.0757 -16.0757 -13.8407 -13.8406 -12.2816 -12.2816 -11.6144 -11.6144 -9.7414 -9.7414 -8.5035 -8.5033 -7.7474 -7.7473 -7.4261 -7.4259 -7.2694 -7.2694 -6.8549 -6.8549 -2.7321 -2.7318 -2.5445 -2.5382 -2.4193 -2.4125 -1.9454 -1.9453 -0.5575 -0.5568 -0.2189 -0.2186 1.2029 1.2040 2.8737 2.8745 2.9498 2.9498 3.0691 3.0697 k = 0.0000 0.8466 0.3339 ( 10522 PWs) bands (ev): -27.6410 -27.6410 -26.3515 -26.3515 -25.3614 -25.3614 -24.7526 -24.7526 -21.0368 -21.0368 -20.3526 -20.3526 -18.4144 -18.4143 -17.9824 -17.9823 -16.4221 -16.4221 -16.0763 -16.0763 -13.8427 -13.8427 -12.2812 -12.2812 -11.6247 -11.6247 -9.7405 -9.7405 -8.5115 -8.5113 -7.7469 -7.7468 -7.4259 -7.4257 -7.2698 -7.2697 -6.8622 -6.8622 -2.7316 -2.7314 -2.5453 -2.5396 -2.4216 -2.4156 -1.9458 -1.9458 -0.5577 -0.5571 -0.2150 -0.2148 1.2790 1.2801 2.7926 2.7935 2.9481 2.9481 3.1230 3.1236 k = 0.0000 0.8695 0.3339 ( 10527 PWs) bands (ev): -27.6394 -27.6394 -26.3509 -26.3509 -25.3617 -25.3617 -24.7518 -24.7518 -21.0365 -21.0365 -20.3528 -20.3528 -18.4145 -18.4145 -17.9836 -17.9835 -16.4219 -16.4219 -16.0768 -16.0768 -13.8445 -13.8445 -12.2809 -12.2809 -11.6336 -11.6336 -9.7397 -9.7396 -8.5185 -8.5183 -7.7464 -7.7464 -7.4256 -7.4255 -7.2702 -7.2701 -6.8686 -6.8686 -2.7312 -2.7310 -2.5461 -2.5412 -2.4235 -2.4182 -1.9462 -1.9462 -0.5578 -0.5573 -0.2118 -0.2116 1.3541 1.3551 2.7091 2.7100 2.9485 2.9485 3.1745 3.1750 k = 0.0000 0.8924 0.3339 ( 10533 PWs) bands (ev): -27.6380 -27.6380 -26.3503 -26.3503 -25.3620 -25.3620 -24.7511 -24.7511 -21.0362 -21.0362 -20.3530 -20.3530 -18.4147 -18.4147 -17.9846 -17.9846 -16.4218 -16.4218 -16.0772 -16.0771 -13.8461 -13.8460 -12.2806 -12.2806 -11.6411 -11.6411 -9.7389 -9.7389 -8.5244 -8.5243 -7.7461 -7.7460 -7.4254 -7.4253 -7.2705 -7.2705 -6.8740 -6.8740 -2.7309 -2.7307 -2.5468 -2.5427 -2.4248 -2.4204 -1.9466 -1.9466 -0.5579 -0.5575 -0.2091 -0.2089 1.4268 1.4277 2.6277 2.6285 2.9491 2.9492 3.2222 3.2227 k = 0.0000 0.9153 0.3339 ( 10529 PWs) bands (ev): -27.6368 -27.6368 -26.3499 -26.3499 -25.3622 -25.3622 -24.7505 -24.7505 -21.0359 -21.0359 -20.3532 -20.3532 -18.4148 -18.4148 -17.9854 -17.9854 -16.4217 -16.4217 -16.0775 -16.0775 -13.8473 -13.8473 -12.2803 -12.2803 -11.6472 -11.6472 -9.7383 -9.7383 -8.5292 -8.5291 -7.7457 -7.7457 -7.4253 -7.4252 -7.2708 -7.2708 -6.8784 -6.8784 -2.7306 -2.7305 -2.5473 -2.5441 -2.4257 -2.4222 -1.9469 -1.9469 -0.5580 -0.5577 -0.2069 -0.2067 1.4950 1.4958 2.5516 2.5523 2.9498 2.9498 3.2647 3.2652 k = 0.0000 0.9381 0.3339 ( 10527 PWs) bands (ev): -27.6359 -27.6359 -26.3495 -26.3495 -25.3623 -25.3623 -24.7500 -24.7500 -21.0357 -21.0357 -20.3533 -20.3533 -18.4149 -18.4149 -17.9860 -17.9860 -16.4216 -16.4216 -16.0777 -16.0777 -13.8483 -13.8483 -12.2801 -12.2801 -11.6519 -11.6519 -9.7379 -9.7379 -8.5330 -8.5329 -7.7455 -7.7454 -7.4251 -7.4251 -7.2711 -7.2711 -6.8818 -6.8818 -2.7304 -2.7303 -2.5477 -2.5453 -2.4263 -2.4236 -1.9472 -1.9471 -0.5581 -0.5578 -0.2052 -0.2051 1.5555 1.5562 2.4846 2.4852 2.9504 2.9505 3.3003 3.3007 k = 0.0000 0.9610 0.3339 ( 10528 PWs) bands (ev): -27.6353 -27.6353 -26.3493 -26.3493 -25.3624 -25.3624 -24.7497 -24.7497 -21.0356 -21.0356 -20.3534 -20.3534 -18.4150 -18.4150 -17.9865 -17.9865 -16.4215 -16.4215 -16.0779 -16.0779 -13.8490 -13.8490 -12.2800 -12.2800 -11.6552 -11.6552 -9.7375 -9.7375 -8.5356 -8.5355 -7.7453 -7.7453 -7.4250 -7.4250 -7.2713 -7.2712 -6.8842 -6.8842 -2.7303 -2.7302 -2.5479 -2.5463 -2.4265 -2.4248 -1.9474 -1.9473 -0.5581 -0.5579 -0.2040 -0.2040 1.6039 1.6044 2.4316 2.4320 2.9510 2.9511 3.3270 3.3272 k = 0.0000 0.9839 0.3339 ( 10513 PWs) bands (ev): -27.6349 -27.6349 -26.3492 -26.3492 -25.3625 -25.3625 -24.7495 -24.7495 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9867 -17.9867 -16.4214 -16.4214 -16.0780 -16.0780 -13.8494 -13.8494 -12.2799 -12.2799 -11.6571 -11.6571 -9.7374 -9.7374 -8.5370 -8.5370 -7.7452 -7.7452 -7.4250 -7.4250 -7.2714 -7.2714 -6.8855 -6.8855 -2.7302 -2.7301 -2.5478 -2.5471 -2.4264 -2.4256 -1.9475 -1.9475 -0.5581 -0.5580 -0.2033 -0.2033 1.6342 1.6344 2.3986 2.3988 2.9517 2.9517 3.3429 3.3430 k = 0.0000 0.9839 0.3339 ( 10513 PWs) bands (ev): -27.6349 -27.6349 -26.3492 -26.3492 -25.3625 -25.3625 -24.7495 -24.7495 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9867 -17.9867 -16.4214 -16.4214 -16.0780 -16.0780 -13.8494 -13.8494 -12.2799 -12.2799 -11.6571 -11.6571 -9.7374 -9.7374 -8.5370 -8.5370 -7.7452 -7.7452 -7.4250 -7.4250 -7.2714 -7.2714 -6.8855 -6.8855 -2.7302 -2.7301 -2.5478 -2.5471 -2.4264 -2.4256 -1.9475 -1.9475 -0.5581 -0.5580 -0.2033 -0.2033 1.6342 1.6344 2.3986 2.3988 2.9517 2.9517 3.3429 3.3430 k = 0.0000 0.9885 0.3166 ( 10518 PWs) bands (ev): -27.6349 -27.6349 -26.3491 -26.3491 -25.3625 -25.3625 -24.7495 -24.7495 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9868 -17.9868 -16.4214 -16.4214 -16.0780 -16.0780 -13.8494 -13.8494 -12.2799 -12.2799 -11.6573 -11.6573 -9.7373 -9.7373 -8.5372 -8.5372 -7.7452 -7.7452 -7.4250 -7.4250 -7.2713 -7.2713 -6.8857 -6.8857 -2.7302 -2.7301 -2.5478 -2.5472 -2.4263 -2.4257 -1.9475 -1.9475 -0.5581 -0.5580 -0.2032 -0.2032 1.6376 1.6377 2.3957 2.3959 2.9509 2.9509 3.3446 3.3447 k = 0.0000 0.9931 0.2993 ( 10514 PWs) bands (ev): -27.6349 -27.6349 -26.3491 -26.3491 -25.3625 -25.3625 -24.7495 -24.7495 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9868 -17.9868 -16.4214 -16.4214 -16.0780 -16.0780 -13.8494 -13.8494 -12.2799 -12.2799 -11.6574 -11.6574 -9.7373 -9.7373 -8.5373 -8.5373 -7.7452 -7.7452 -7.4250 -7.4250 -7.2713 -7.2713 -6.8858 -6.8858 -2.7302 -2.7301 -2.5477 -2.5473 -2.4262 -2.4259 -1.9475 -1.9475 -0.5581 -0.5580 -0.2031 -0.2031 1.6400 1.6401 2.3937 2.3938 2.9503 2.9504 3.3459 3.3459 k = 0.0000 0.9976 0.2820 ( 10505 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3625 -25.3625 -24.7495 -24.7495 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9868 -17.9868 -16.4214 -16.4214 -16.0780 -16.0780 -13.8494 -13.8494 -12.2799 -12.2799 -11.6575 -11.6575 -9.7373 -9.7373 -8.5374 -8.5374 -7.7452 -7.7452 -7.4250 -7.4250 -7.2713 -7.2713 -6.8859 -6.8859 -2.7301 -2.7301 -2.5476 -2.5474 -2.4262 -2.4260 -1.9475 -1.9475 -0.5581 -0.5580 -0.2031 -0.2031 1.6415 1.6415 2.3925 2.3925 2.9500 2.9500 3.3467 3.3467 k = 0.0000 1.0022 0.2647 ( 10496 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3625 -25.3625 -24.7495 -24.7495 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9868 -17.9868 -16.4214 -16.4214 -16.0780 -16.0780 -13.8494 -13.8494 -12.2799 -12.2799 -11.6575 -11.6575 -9.7373 -9.7373 -8.5374 -8.5374 -7.7452 -7.7452 -7.4250 -7.4250 -7.2713 -7.2713 -6.8859 -6.8859 -2.7301 -2.7301 -2.5475 -2.5475 -2.4261 -2.4261 -1.9475 -1.9475 -0.5580 -0.5580 -0.2031 -0.2031 1.6420 1.6420 2.3921 2.3921 2.9499 2.9499 3.3469 3.3469 k = 0.0000 1.0022 0.2647 ( 10496 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3625 -25.3625 -24.7495 -24.7495 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9868 -17.9868 -16.4214 -16.4214 -16.0780 -16.0780 -13.8494 -13.8494 -12.2799 -12.2799 -11.6575 -11.6575 -9.7373 -9.7373 -8.5374 -8.5374 -7.7452 -7.7452 -7.4250 -7.4250 -7.2713 -7.2713 -6.8859 -6.8859 -2.7301 -2.7301 -2.5475 -2.5475 -2.4261 -2.4261 -1.9475 -1.9475 -0.5580 -0.5580 -0.2031 -0.2031 1.6420 1.6420 2.3921 2.3921 2.9499 2.9499 3.3469 3.3469 k = 0.0227 1.0022 0.2647 ( 10502 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3625 -25.3625 -24.7495 -24.7495 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9868 -17.9868 -16.4214 -16.4214 -16.0780 -16.0780 -13.8494 -13.8494 -12.2800 -12.2800 -11.6575 -11.6575 -9.7373 -9.7373 -8.5374 -8.5374 -7.7452 -7.7452 -7.4250 -7.4250 -7.2713 -7.2713 -6.8859 -6.8859 -2.7301 -2.7301 -2.5476 -2.5476 -2.4261 -2.4261 -1.9475 -1.9475 -0.5581 -0.5581 -0.2026 -0.2026 1.6430 1.6431 2.3925 2.3925 2.9501 2.9501 3.3439 3.3441 k = 0.0455 1.0022 0.2647 ( 10514 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3625 -25.3625 -24.7495 -24.7495 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9868 -17.9868 -16.4213 -16.4213 -16.0781 -16.0780 -13.8494 -13.8494 -12.2802 -12.2802 -11.6575 -11.6575 -9.7373 -9.7373 -8.5374 -8.5374 -7.7453 -7.7453 -7.4250 -7.4250 -7.2713 -7.2712 -6.8861 -6.8861 -2.7301 -2.7300 -2.5477 -2.5477 -2.4263 -2.4263 -1.9475 -1.9475 -0.5581 -0.5581 -0.2013 -0.2012 1.6463 1.6464 2.3937 2.3938 2.9506 2.9506 3.3353 3.3355 k = 0.0682 1.0022 0.2647 ( 10524 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3625 -25.3625 -24.7495 -24.7495 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9868 -17.9868 -16.4212 -16.4211 -16.0781 -16.0781 -13.8494 -13.8494 -12.2805 -12.2805 -11.6575 -11.6575 -9.7372 -9.7372 -8.5374 -8.5374 -7.7454 -7.7454 -7.4249 -7.4249 -7.2712 -7.2712 -6.8863 -6.8863 -2.7300 -2.7299 -2.5479 -2.5478 -2.4266 -2.4265 -1.9474 -1.9474 -0.5582 -0.5582 -0.1990 -0.1990 1.6517 1.6519 2.3958 2.3958 2.9515 2.9516 3.3211 3.3216 k = 0.0909 1.0022 0.2647 ( 10514 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3625 -25.3625 -24.7496 -24.7496 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9868 -17.9868 -16.4209 -16.4209 -16.0782 -16.0781 -13.8494 -13.8494 -12.2809 -12.2809 -11.6575 -11.6575 -9.7371 -9.7371 -8.5374 -8.5374 -7.7456 -7.7456 -7.4248 -7.4248 -7.2711 -7.2711 -6.8866 -6.8866 -2.7300 -2.7298 -2.5481 -2.5481 -2.4270 -2.4269 -1.9474 -1.9474 -0.5584 -0.5583 -0.1960 -0.1959 1.6593 1.6595 2.3987 2.3987 2.9528 2.9528 3.3020 3.3026 k = 0.1136 1.0022 0.2647 ( 10520 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3625 -25.3625 -24.7496 -24.7496 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9868 -17.9868 -16.4206 -16.4206 -16.0783 -16.0782 -13.8494 -13.8494 -12.2814 -12.2814 -11.6575 -11.6575 -9.7370 -9.7370 -8.5374 -8.5374 -7.7458 -7.7458 -7.4247 -7.4247 -7.2711 -7.2711 -6.8871 -6.8871 -2.7298 -2.7297 -2.5485 -2.5484 -2.4275 -2.4274 -1.9473 -1.9473 -0.5585 -0.5585 -0.1921 -0.1921 1.6688 1.6692 2.4023 2.4024 2.9544 2.9544 3.2785 3.2791 k = 0.1364 1.0022 0.2647 ( 10534 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3625 -25.3625 -24.7497 -24.7497 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9868 -17.9868 -16.4203 -16.4203 -16.0784 -16.0783 -13.8494 -13.8494 -12.2820 -12.2820 -11.6574 -11.6574 -9.7368 -9.7368 -8.5373 -8.5373 -7.7461 -7.7460 -7.4246 -7.4246 -7.2710 -7.2710 -6.8876 -6.8876 -2.7297 -2.7295 -2.5488 -2.5488 -2.4281 -2.4280 -1.9472 -1.9472 -0.5587 -0.5587 -0.1876 -0.1875 1.6804 1.6808 2.4066 2.4067 2.9562 2.9563 3.2510 3.2517 k = 0.1591 1.0022 0.2647 ( 10530 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3625 -25.3625 -24.7497 -24.7497 -21.0355 -21.0355 -20.3534 -20.3534 -18.4151 -18.4151 -17.9867 -17.9867 -16.4199 -16.4198 -16.0785 -16.0784 -13.8493 -13.8493 -12.2827 -12.2827 -11.6574 -11.6574 -9.7366 -9.7366 -8.5373 -8.5373 -7.7464 -7.7463 -7.4245 -7.4244 -7.2708 -7.2708 -6.8882 -6.8882 -2.7295 -2.7293 -2.5493 -2.5492 -2.4287 -2.4286 -1.9471 -1.9471 -0.5589 -0.5589 -0.1824 -0.1823 1.6938 1.6942 2.4117 2.4118 2.9584 2.9584 3.2202 3.2211 k = 0.1818 1.0022 0.2647 ( 10520 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3624 -25.3624 -24.7497 -24.7497 -21.0355 -21.0355 -20.3534 -20.3534 -18.4151 -18.4151 -17.9867 -17.9867 -16.4194 -16.4194 -16.0786 -16.0785 -13.8493 -13.8493 -12.2834 -12.2834 -11.6573 -11.6573 -9.7364 -9.7364 -8.5373 -8.5373 -7.7467 -7.7466 -7.4243 -7.4243 -7.2707 -7.2707 -6.8888 -6.8888 -2.7293 -2.7291 -2.5497 -2.5496 -2.4294 -2.4293 -1.9469 -1.9469 -0.5592 -0.5592 -0.1767 -0.1766 1.7088 1.7093 2.4174 2.4175 2.9607 2.9607 3.1868 3.1877 k = 0.2045 1.0022 0.2647 ( 10510 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3624 -25.3624 -24.7498 -24.7498 -21.0355 -21.0355 -20.3534 -20.3534 -18.4151 -18.4151 -17.9867 -17.9867 -16.4189 -16.4189 -16.0787 -16.0786 -13.8492 -13.8492 -12.2842 -12.2842 -11.6573 -11.6573 -9.7362 -9.7362 -8.5373 -8.5373 -7.7470 -7.7470 -7.4241 -7.4241 -7.2706 -7.2706 -6.8895 -6.8894 -2.7291 -2.7288 -2.5502 -2.5501 -2.4302 -2.4300 -1.9468 -1.9468 -0.5594 -0.5594 -0.1705 -0.1705 1.7254 1.7260 2.4237 2.4238 2.9632 2.9632 3.1512 3.1521 k = 0.2273 1.0022 0.2647 ( 10514 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3624 -25.3624 -24.7498 -24.7498 -21.0355 -21.0355 -20.3534 -20.3534 -18.4151 -18.4151 -17.9867 -17.9867 -16.4185 -16.4184 -16.0788 -16.0787 -13.8492 -13.8492 -12.2851 -12.2851 -11.6572 -11.6572 -9.7360 -9.7360 -8.5373 -8.5373 -7.7474 -7.7474 -7.4240 -7.4239 -7.2705 -7.2704 -6.8901 -6.8901 -2.7289 -2.7286 -2.5507 -2.5506 -2.4310 -2.4308 -1.9466 -1.9466 -0.5597 -0.5597 -0.1641 -0.1640 1.7433 1.7439 2.4306 2.4307 2.9658 2.9658 3.1140 3.1150 k = 0.2500 1.0022 0.2647 ( 10504 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3624 -25.3624 -24.7499 -24.7499 -21.0355 -21.0355 -20.3534 -20.3534 -18.4151 -18.4151 -17.9867 -17.9867 -16.4179 -16.4179 -16.0789 -16.0788 -13.8492 -13.8491 -12.2859 -12.2859 -11.6572 -11.6572 -9.7358 -9.7358 -8.5372 -8.5372 -7.7478 -7.7477 -7.4238 -7.4237 -7.2703 -7.2703 -6.8909 -6.8909 -2.7286 -2.7284 -2.5512 -2.5511 -2.4318 -2.4316 -1.9465 -1.9465 -0.5600 -0.5600 -0.1575 -0.1574 1.7623 1.7629 2.4380 2.4381 2.9685 2.9685 3.0757 3.0768 k = 0.2727 1.0022 0.2647 ( 10506 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3624 -25.3624 -24.7500 -24.7500 -21.0355 -21.0355 -20.3534 -20.3534 -18.4152 -18.4152 -17.9866 -17.9866 -16.4174 -16.4174 -16.0790 -16.0790 -13.8491 -13.8491 -12.2868 -12.2868 -11.6571 -11.6571 -9.7355 -9.7355 -8.5372 -8.5372 -7.7481 -7.7481 -7.4236 -7.4236 -7.2702 -7.2702 -6.8916 -6.8916 -2.7284 -2.7281 -2.5518 -2.5516 -2.4326 -2.4324 -1.9464 -1.9463 -0.5603 -0.5602 -0.1508 -0.1508 1.7821 1.7827 2.4459 2.4460 2.9711 2.9711 3.0369 3.0380 k = 0.2955 1.0022 0.2647 ( 10498 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3623 -25.3623 -24.7500 -24.7500 -21.0355 -21.0355 -20.3534 -20.3534 -18.4152 -18.4152 -17.9866 -17.9866 -16.4169 -16.4168 -16.0791 -16.0791 -13.8491 -13.8491 -12.2876 -12.2876 -11.6571 -11.6571 -9.7353 -9.7353 -8.5372 -8.5372 -7.7485 -7.7484 -7.4234 -7.4234 -7.2700 -7.2700 -6.8923 -6.8923 -2.7281 -2.7279 -2.5523 -2.5522 -2.4334 -2.4332 -1.9462 -1.9462 -0.5605 -0.5605 -0.1443 -0.1442 1.8023 1.8030 2.4542 2.4543 2.9733 2.9734 2.9985 2.9995 k = 0.3182 1.0022 0.2647 ( 10508 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3623 -25.3623 -24.7501 -24.7501 -21.0355 -21.0355 -20.3534 -20.3534 -18.4152 -18.4152 -17.9866 -17.9866 -16.4164 -16.4164 -16.0793 -16.0792 -13.8490 -13.8490 -12.2884 -12.2884 -11.6571 -11.6570 -9.7351 -9.7351 -8.5372 -8.5372 -7.7488 -7.7488 -7.4233 -7.4232 -7.2699 -7.2699 -6.8929 -6.8929 -2.7279 -2.7277 -2.5528 -2.5527 -2.4341 -2.4339 -1.9461 -1.9461 -0.5608 -0.5608 -0.1379 -0.1379 1.8226 1.8232 2.4630 2.4630 2.9583 2.9596 2.9773 2.9775 k = 0.3409 1.0022 0.2647 ( 10510 PWs) bands (ev): -27.6347 -27.6347 -26.3491 -26.3491 -25.3623 -25.3623 -24.7501 -24.7501 -21.0356 -21.0356 -20.3534 -20.3534 -18.4152 -18.4152 -17.9866 -17.9866 -16.4160 -16.4159 -16.0794 -16.0793 -13.8490 -13.8490 -12.2891 -12.2891 -11.6570 -11.6570 -9.7349 -9.7349 -8.5372 -8.5372 -7.7492 -7.7491 -7.4231 -7.4231 -7.2698 -7.2698 -6.8936 -6.8936 -2.7277 -2.7275 -2.5532 -2.5531 -2.4348 -2.4346 -1.9459 -1.9459 -0.5610 -0.5610 -0.1320 -0.1319 1.8425 1.8431 2.4721 2.4722 2.9216 2.9227 2.9791 2.9792 k = 0.3636 1.0022 0.2647 ( 10512 PWs) bands (ev): -27.6347 -27.6347 -26.3491 -26.3491 -25.3623 -25.3623 -24.7502 -24.7502 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4156 -16.4155 -16.0795 -16.0795 -13.8490 -13.8490 -12.2898 -12.2898 -11.6570 -11.6570 -9.7347 -9.7347 -8.5371 -8.5371 -7.7494 -7.7494 -7.4230 -7.4229 -7.2697 -7.2697 -6.8941 -6.8941 -2.7275 -2.7273 -2.5536 -2.5535 -2.4354 -2.4353 -1.9458 -1.9458 -0.5612 -0.5612 -0.1265 -0.1265 1.8615 1.8620 2.4815 2.4816 2.8860 2.8870 2.9812 2.9813 k = 0.3864 1.0022 0.2647 ( 10518 PWs) bands (ev): -27.6347 -27.6347 -26.3491 -26.3491 -25.3623 -25.3623 -24.7502 -24.7502 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4152 -16.4152 -16.0796 -16.0796 -13.8489 -13.8489 -12.2904 -12.2904 -11.6569 -11.6569 -9.7346 -9.7346 -8.5371 -8.5371 -7.7497 -7.7497 -7.4228 -7.4228 -7.2696 -7.2696 -6.8947 -6.8946 -2.7273 -2.7271 -2.5540 -2.5539 -2.4360 -2.4358 -1.9457 -1.9457 -0.5614 -0.5614 -0.1217 -0.1216 1.8790 1.8795 2.4911 2.4912 2.8527 2.8537 2.9831 2.9832 k = 0.4091 1.0022 0.2647 ( 10516 PWs) bands (ev): -27.6347 -27.6347 -26.3491 -26.3491 -25.3623 -25.3623 -24.7502 -24.7502 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4149 -16.4149 -16.0797 -16.0797 -13.8489 -13.8489 -12.2909 -12.2909 -11.6569 -11.6569 -9.7344 -9.7344 -8.5371 -8.5371 -7.7499 -7.7499 -7.4227 -7.4227 -7.2695 -7.2695 -6.8951 -6.8951 -2.7272 -2.7270 -2.5543 -2.5543 -2.4364 -2.4363 -1.9456 -1.9456 -0.5616 -0.5616 -0.1175 -0.1175 1.8944 1.8949 2.5005 2.5006 2.8228 2.8236 2.9848 2.9848 k = 0.4318 1.0022 0.2647 ( 10520 PWs) bands (ev): -27.6347 -27.6347 -26.3491 -26.3491 -25.3623 -25.3623 -24.7503 -24.7503 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4147 -16.4147 -16.0798 -16.0798 -13.8489 -13.8489 -12.2913 -12.2913 -11.6569 -11.6569 -9.7343 -9.7343 -8.5371 -8.5371 -7.7501 -7.7501 -7.4226 -7.4226 -7.2694 -7.2694 -6.8954 -6.8954 -2.7270 -2.7269 -2.5546 -2.5545 -2.4368 -2.4367 -1.9456 -1.9456 -0.5617 -0.5617 -0.1142 -0.1142 1.9073 1.9076 2.5093 2.5094 2.7972 2.7979 2.9861 2.9861 k = 0.4545 1.0022 0.2647 ( 10510 PWs) bands (ev): -27.6347 -27.6347 -26.3491 -26.3491 -25.3623 -25.3623 -24.7503 -24.7503 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4145 -16.4145 -16.0798 -16.0798 -13.8489 -13.8489 -12.2916 -12.2916 -11.6569 -11.6569 -9.7343 -9.7343 -8.5371 -8.5371 -7.7502 -7.7502 -7.4226 -7.4225 -7.2693 -7.2693 -6.8957 -6.8957 -2.7269 -2.7268 -2.5547 -2.5547 -2.4371 -2.4370 -1.9455 -1.9455 -0.5618 -0.5618 -0.1118 -0.1118 1.9169 1.9172 2.5168 2.5169 2.7774 2.7779 2.9870 2.9871 k = 0.4773 1.0022 0.2647 ( 10506 PWs) bands (ev): -27.6347 -27.6347 -26.3491 -26.3491 -25.3623 -25.3623 -24.7503 -24.7503 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4144 -16.4144 -16.0799 -16.0798 -13.8489 -13.8489 -12.2918 -12.2918 -11.6569 -11.6569 -9.7342 -9.7342 -8.5371 -8.5371 -7.7503 -7.7503 -7.4225 -7.4225 -7.2693 -7.2693 -6.8958 -6.8958 -2.7268 -2.7268 -2.5548 -2.5548 -2.4372 -2.4372 -1.9455 -1.9455 -0.5619 -0.5619 -0.1103 -0.1103 1.9229 1.9231 2.5219 2.5220 2.7647 2.7650 2.9876 2.9876 k = 0.5000 1.0022 0.2647 ( 10508 PWs) bands (ev): -27.6347 -27.6347 -26.3491 -26.3491 -25.3623 -25.3623 -24.7503 -24.7503 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4143 -16.4143 -16.0799 -16.0799 -13.8489 -13.8489 -12.2919 -12.2919 -11.6568 -11.6568 -9.7342 -9.7342 -8.5371 -8.5371 -7.7503 -7.7503 -7.4225 -7.4225 -7.2693 -7.2693 -6.8959 -6.8959 -2.7268 -2.7268 -2.5549 -2.5549 -2.4373 -2.4373 -1.9455 -1.9455 -0.5619 -0.5619 -0.1098 -0.1098 1.9250 1.9250 2.5238 2.5238 2.7604 2.7604 2.9878 2.9878 k = 0.5000 1.0022 0.2647 ( 10508 PWs) bands (ev): -27.6347 -27.6347 -26.3491 -26.3491 -25.3623 -25.3623 -24.7503 -24.7503 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4143 -16.4143 -16.0799 -16.0799 -13.8489 -13.8489 -12.2919 -12.2919 -11.6568 -11.6568 -9.7342 -9.7342 -8.5371 -8.5371 -7.7503 -7.7503 -7.4225 -7.4225 -7.2693 -7.2693 -6.8959 -6.8959 -2.7268 -2.7268 -2.5549 -2.5549 -2.4373 -2.4373 -1.9455 -1.9455 -0.5619 -0.5619 -0.1098 -0.1098 1.9250 1.9250 2.5238 2.5238 2.7604 2.7604 2.9878 2.9878 k = 0.5000 1.0068 0.2474 ( 10512 PWs) bands (ev): -27.6347 -27.6347 -26.3491 -26.3491 -25.3623 -25.3623 -24.7503 -24.7503 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4143 -16.4143 -16.0799 -16.0799 -13.8489 -13.8489 -12.2919 -12.2919 -11.6568 -11.6568 -9.7342 -9.7342 -8.5371 -8.5371 -7.7503 -7.7503 -7.4225 -7.4225 -7.2693 -7.2693 -6.8959 -6.8959 -2.7268 -2.7268 -2.5550 -2.5548 -2.4374 -2.4372 -1.9455 -1.9455 -0.5619 -0.5619 -0.1098 -0.1098 1.9243 1.9243 2.5245 2.5246 2.7601 2.7601 2.9878 2.9878 k = 0.5000 1.0114 0.2300 ( 10508 PWs) bands (ev): -27.6347 -27.6347 -26.3491 -26.3491 -25.3623 -25.3623 -24.7503 -24.7503 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4143 -16.4143 -16.0798 -16.0798 -13.8489 -13.8488 -12.2919 -12.2919 -11.6567 -11.6567 -9.7342 -9.7342 -8.5370 -8.5370 -7.7503 -7.7503 -7.4225 -7.4225 -7.2693 -7.2693 -6.8958 -6.8958 -2.7268 -2.7268 -2.5550 -2.5547 -2.4374 -2.4370 -1.9455 -1.9455 -0.5619 -0.5619 -0.1099 -0.1099 1.9221 1.9222 2.5268 2.5269 2.7590 2.7591 2.9878 2.9878 k = 0.5000 1.0159 0.2127 ( 10510 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3623 -25.3623 -24.7503 -24.7503 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4143 -16.4143 -16.0799 -16.0799 -13.8488 -13.8488 -12.2919 -12.2919 -11.6566 -11.6566 -9.7342 -9.7342 -8.5369 -8.5369 -7.7503 -7.7503 -7.4225 -7.4225 -7.2694 -7.2694 -6.8957 -6.8957 -2.7268 -2.7268 -2.5551 -2.5546 -2.4375 -2.4369 -1.9454 -1.9454 -0.5619 -0.5619 -0.1099 -0.1099 1.9186 1.9187 2.5306 2.5308 2.7572 2.7574 2.9877 2.9877 k = 0.5000 1.0205 0.1954 ( 10512 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3622 -25.3622 -24.7503 -24.7503 -21.0356 -21.0356 -20.3534 -20.3534 -18.4152 -18.4152 -17.9865 -17.9865 -16.4143 -16.4143 -16.0799 -16.0799 -13.8488 -13.8488 -12.2919 -12.2919 -11.6564 -11.6564 -9.7342 -9.7342 -8.5367 -8.5367 -7.7503 -7.7503 -7.4224 -7.4224 -7.2694 -7.2694 -6.8955 -6.8955 -2.7268 -2.7268 -2.5552 -2.5544 -2.4376 -2.4368 -1.9454 -1.9454 -0.5619 -0.5618 -0.1100 -0.1100 1.9137 1.9138 2.5359 2.5361 2.7548 2.7551 2.9877 2.9877 k = 0.5000 1.0205 0.1954 ( 10512 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3622 -25.3622 -24.7503 -24.7503 -21.0356 -21.0356 -20.3534 -20.3534 -18.4152 -18.4152 -17.9865 -17.9865 -16.4143 -16.4143 -16.0799 -16.0799 -13.8488 -13.8488 -12.2919 -12.2919 -11.6564 -11.6564 -9.7342 -9.7342 -8.5367 -8.5367 -7.7503 -7.7503 -7.4224 -7.4224 -7.2694 -7.2694 -6.8955 -6.8955 -2.7268 -2.7268 -2.5552 -2.5544 -2.4376 -2.4368 -1.9454 -1.9454 -0.5619 -0.5618 -0.1100 -0.1100 1.9137 1.9138 2.5359 2.5361 2.7548 2.7551 2.9877 2.9877 k = 0.5000 1.0190 0.1734 ( 10514 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3623 -25.3623 -24.7503 -24.7503 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4143 -16.4143 -16.0799 -16.0799 -13.8488 -13.8488 -12.2919 -12.2919 -11.6565 -11.6565 -9.7342 -9.7342 -8.5368 -8.5368 -7.7503 -7.7503 -7.4224 -7.4224 -7.2695 -7.2695 -6.8956 -6.8956 -2.7268 -2.7268 -2.5552 -2.5545 -2.4375 -2.4368 -1.9454 -1.9454 -0.5619 -0.5619 -0.1100 -0.1100 1.9155 1.9156 2.5338 2.5340 2.7549 2.7552 2.9877 2.9877 k = 0.5000 1.0174 0.1513 ( 10514 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3623 -25.3623 -24.7503 -24.7503 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4143 -16.4143 -16.0799 -16.0799 -13.8488 -13.8488 -12.2919 -12.2919 -11.6566 -11.6566 -9.7342 -9.7342 -8.5368 -8.5368 -7.7503 -7.7503 -7.4223 -7.4223 -7.2696 -7.2695 -6.8956 -6.8956 -2.7268 -2.7268 -2.5552 -2.5545 -2.4375 -2.4369 -1.9453 -1.9453 -0.5619 -0.5619 -0.1101 -0.1101 1.9171 1.9173 2.5319 2.5320 2.7547 2.7550 2.9878 2.9878 k = 0.5000 1.0159 0.1292 ( 10506 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3622 -25.3622 -24.7503 -24.7503 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4143 -16.4143 -16.0798 -16.0798 -13.8488 -13.8488 -12.2919 -12.2919 -11.6566 -11.6566 -9.7342 -9.7342 -8.5369 -8.5369 -7.7503 -7.7503 -7.4222 -7.4222 -7.2697 -7.2696 -6.8957 -6.8957 -2.7268 -2.7267 -2.5551 -2.5546 -2.4375 -2.4369 -1.9453 -1.9453 -0.5619 -0.5619 -0.1102 -0.1102 1.9187 1.9188 2.5300 2.5302 2.7543 2.7545 2.9879 2.9879 k = 0.5000 1.0144 0.1072 ( 10512 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3623 -25.3623 -24.7503 -24.7503 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4143 -16.4143 -16.0798 -16.0798 -13.8488 -13.8488 -12.2919 -12.2919 -11.6567 -11.6567 -9.7341 -9.7341 -8.5369 -8.5369 -7.7503 -7.7503 -7.4221 -7.4221 -7.2698 -7.2697 -6.8957 -6.8957 -2.7268 -2.7267 -2.5551 -2.5546 -2.4375 -2.4369 -1.9453 -1.9453 -0.5619 -0.5619 -0.1102 -0.1102 1.9201 1.9202 2.5283 2.5285 2.7537 2.7539 2.9880 2.9881 k = 0.5000 1.0129 0.0851 ( 10518 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3623 -25.3623 -24.7503 -24.7503 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4144 -16.4144 -16.0798 -16.0798 -13.8488 -13.8488 -12.2919 -12.2919 -11.6567 -11.6567 -9.7341 -9.7341 -8.5370 -8.5370 -7.7503 -7.7503 -7.4221 -7.4221 -7.2699 -7.2699 -6.8958 -6.8958 -2.7268 -2.7267 -2.5551 -2.5547 -2.4375 -2.4370 -1.9452 -1.9452 -0.5620 -0.5619 -0.1103 -0.1103 1.9213 1.9214 2.5268 2.5269 2.7529 2.7531 2.9882 2.9882 k = 0.5000 1.0114 0.0631 ( 10520 PWs) bands (ev): -27.6347 -27.6347 -26.3491 -26.3491 -25.3623 -25.3623 -24.7503 -24.7503 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4144 -16.4144 -16.0799 -16.0799 -13.8489 -13.8489 -12.2919 -12.2919 -11.6568 -11.6568 -9.7341 -9.7341 -8.5370 -8.5370 -7.7503 -7.7503 -7.4220 -7.4220 -7.2700 -7.2699 -6.8958 -6.8958 -2.7268 -2.7267 -2.5551 -2.5547 -2.4374 -2.4370 -1.9452 -1.9452 -0.5620 -0.5619 -0.1104 -0.1104 1.9224 1.9225 2.5255 2.5255 2.7521 2.7523 2.9883 2.9884 k = 0.5000 1.0098 0.0410 ( 10528 PWs) bands (ev): -27.6347 -27.6347 -26.3491 -26.3491 -25.3623 -25.3623 -24.7503 -24.7503 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4143 -16.4143 -16.0799 -16.0799 -13.8489 -13.8489 -12.2919 -12.2919 -11.6568 -11.6568 -9.7341 -9.7341 -8.5370 -8.5370 -7.7503 -7.7503 -7.4219 -7.4219 -7.2701 -7.2700 -6.8958 -6.8958 -2.7267 -2.7267 -2.5551 -2.5547 -2.4374 -2.4371 -1.9452 -1.9452 -0.5620 -0.5619 -0.1104 -0.1104 1.9233 1.9234 2.5243 2.5244 2.7513 2.7514 2.9885 2.9886 k = 0.5000 1.0083 0.0190 ( 10530 PWs) bands (ev): -27.6347 -27.6347 -26.3491 -26.3491 -25.3623 -25.3623 -24.7503 -24.7503 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4143 -16.4143 -16.0799 -16.0799 -13.8489 -13.8489 -12.2919 -12.2919 -11.6569 -11.6569 -9.7341 -9.7341 -8.5371 -8.5371 -7.7503 -7.7503 -7.4218 -7.4218 -7.2701 -7.2701 -6.8958 -6.8958 -2.7267 -2.7267 -2.5550 -2.5548 -2.4374 -2.4371 -1.9451 -1.9451 -0.5620 -0.5620 -0.1105 -0.1105 1.9241 1.9242 2.5233 2.5234 2.7505 2.7507 2.9887 2.9887 k = 0.5000 1.0068-0.0031 ( 10520 PWs) bands (ev): -27.6347 -27.6347 -26.3491 -26.3491 -25.3623 -25.3623 -24.7503 -24.7503 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4143 -16.4143 -16.0799 -16.0799 -13.8489 -13.8489 -12.2919 -12.2919 -11.6569 -11.6569 -9.7340 -9.7340 -8.5371 -8.5371 -7.7503 -7.7503 -7.4218 -7.4218 -7.2702 -7.2702 -6.8958 -6.8958 -2.7267 -2.7267 -2.5550 -2.5548 -2.4374 -2.4372 -1.9451 -1.9451 -0.5620 -0.5620 -0.1105 -0.1105 1.9247 1.9248 2.5225 2.5226 2.7499 2.7500 2.9888 2.9888 k = 0.5000 1.0053-0.0252 ( 10530 PWs) bands (ev): -27.6347 -27.6347 -26.3491 -26.3491 -25.3623 -25.3623 -24.7503 -24.7503 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4143 -16.4143 -16.0799 -16.0799 -13.8489 -13.8489 -12.2919 -12.2919 -11.6569 -11.6569 -9.7340 -9.7340 -8.5371 -8.5371 -7.7503 -7.7503 -7.4217 -7.4217 -7.2702 -7.2702 -6.8959 -6.8959 -2.7267 -2.7267 -2.5550 -2.5549 -2.4373 -2.4372 -1.9451 -1.9451 -0.5620 -0.5620 -0.1105 -0.1105 1.9252 1.9252 2.5220 2.5220 2.7494 2.7495 2.9889 2.9889 k = 0.5000 1.0037-0.0472 ( 10530 PWs) bands (ev): -27.6347 -27.6347 -26.3491 -26.3491 -25.3623 -25.3623 -24.7503 -24.7503 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4143 -16.4143 -16.0799 -16.0799 -13.8489 -13.8489 -12.2919 -12.2919 -11.6569 -11.6569 -9.7340 -9.7340 -8.5371 -8.5371 -7.7503 -7.7503 -7.4217 -7.4217 -7.2703 -7.2703 -6.8959 -6.8959 -2.7267 -2.7267 -2.5549 -2.5549 -2.4373 -2.4372 -1.9451 -1.9451 -0.5620 -0.5620 -0.1105 -0.1105 1.9254 1.9255 2.5216 2.5217 2.7491 2.7491 2.9890 2.9890 k = 0.5000 1.0022-0.0693 ( 10528 PWs) bands (ev): -27.6347 -27.6347 -26.3491 -26.3491 -25.3623 -25.3623 -24.7503 -24.7503 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4143 -16.4143 -16.0798 -16.0798 -13.8489 -13.8489 -12.2919 -12.2919 -11.6569 -11.6569 -9.7340 -9.7340 -8.5371 -8.5371 -7.7503 -7.7503 -7.4217 -7.4217 -7.2703 -7.2703 -6.8959 -6.8959 -2.7267 -2.7267 -2.5549 -2.5549 -2.4373 -2.4373 -1.9451 -1.9451 -0.5620 -0.5620 -0.1105 -0.1105 1.9255 1.9255 2.5215 2.5215 2.7490 2.7490 2.9890 2.9890 k = 0.5000 1.0022-0.0693 ( 10528 PWs) bands (ev): -27.6347 -27.6347 -26.3491 -26.3491 -25.3623 -25.3623 -24.7503 -24.7503 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4143 -16.4143 -16.0798 -16.0798 -13.8489 -13.8489 -12.2919 -12.2919 -11.6569 -11.6569 -9.7340 -9.7340 -8.5371 -8.5371 -7.7503 -7.7503 -7.4217 -7.4217 -7.2703 -7.2703 -6.8959 -6.8959 -2.7267 -2.7267 -2.5549 -2.5549 -2.4373 -2.4373 -1.9451 -1.9451 -0.5620 -0.5620 -0.1105 -0.1105 1.9255 1.9255 2.5215 2.5215 2.7490 2.7490 2.9890 2.9890 k = 0.4773 1.0022-0.0693 ( 10522 PWs) bands (ev): -27.6347 -27.6347 -26.3491 -26.3491 -25.3623 -25.3623 -24.7503 -24.7503 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4144 -16.4144 -16.0798 -16.0798 -13.8489 -13.8489 -12.2919 -12.2919 -11.6569 -11.6569 -9.7340 -9.7340 -8.5371 -8.5371 -7.7503 -7.7503 -7.4217 -7.4217 -7.2703 -7.2703 -6.8958 -6.8958 -2.7268 -2.7267 -2.5549 -2.5549 -2.4372 -2.4372 -1.9451 -1.9451 -0.5620 -0.5620 -0.1110 -0.1110 1.9234 1.9236 2.5197 2.5197 2.7529 2.7531 2.9895 2.9896 k = 0.4545 1.0022-0.0693 ( 10530 PWs) bands (ev): -27.6347 -27.6347 -26.3491 -26.3491 -25.3623 -25.3623 -24.7503 -24.7503 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4145 -16.4145 -16.0798 -16.0798 -13.8489 -13.8489 -12.2917 -12.2917 -11.6569 -11.6569 -9.7341 -9.7341 -8.5371 -8.5371 -7.7502 -7.7502 -7.4217 -7.4217 -7.2703 -7.2703 -6.8957 -6.8957 -2.7268 -2.7268 -2.5548 -2.5547 -2.4371 -2.4370 -1.9451 -1.9451 -0.5619 -0.5619 -0.1125 -0.1125 1.9174 1.9176 2.5145 2.5146 2.7641 2.7644 2.9912 2.9913 k = 0.4318 1.0022-0.0693 ( 10532 PWs) bands (ev): -27.6347 -27.6347 -26.3491 -26.3491 -25.3623 -25.3623 -24.7503 -24.7503 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4147 -16.4147 -16.0798 -16.0798 -13.8489 -13.8489 -12.2914 -12.2914 -11.6569 -11.6569 -9.7342 -9.7342 -8.5371 -8.5371 -7.7501 -7.7501 -7.4218 -7.4218 -7.2704 -7.2704 -6.8954 -6.8954 -2.7269 -2.7268 -2.5546 -2.5546 -2.4368 -2.4367 -1.9452 -1.9452 -0.5618 -0.5618 -0.1149 -0.1149 1.9077 1.9080 2.5069 2.5070 2.7814 2.7819 2.9940 2.9942 k = 0.4091 1.0022-0.0693 ( 10524 PWs) bands (ev): -27.6347 -27.6347 -26.3491 -26.3491 -25.3623 -25.3623 -24.7502 -24.7502 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4149 -16.4149 -16.0797 -16.0797 -13.8490 -13.8490 -12.2910 -12.2910 -11.6570 -11.6570 -9.7343 -9.7343 -8.5371 -8.5371 -7.7499 -7.7499 -7.4219 -7.4218 -7.2705 -7.2705 -6.8951 -6.8951 -2.7271 -2.7269 -2.5544 -2.5543 -2.4364 -2.4363 -1.9452 -1.9452 -0.5617 -0.5617 -0.1182 -0.1182 1.8948 1.8952 2.4978 2.4979 2.8034 2.8039 2.9981 2.9984 k = 0.3864 1.0022-0.0693 ( 10526 PWs) bands (ev): -27.6347 -27.6347 -26.3491 -26.3491 -25.3623 -25.3623 -24.7502 -24.7502 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4152 -16.4152 -16.0796 -16.0796 -13.8490 -13.8490 -12.2905 -12.2905 -11.6570 -11.6570 -9.7344 -9.7344 -8.5371 -8.5371 -7.7497 -7.7497 -7.4220 -7.4220 -7.2705 -7.2705 -6.8947 -6.8947 -2.7272 -2.7270 -2.5541 -2.5540 -2.4360 -2.4358 -1.9453 -1.9453 -0.5615 -0.5615 -0.1223 -0.1223 1.8792 1.8797 2.4878 2.4879 2.8283 2.8289 3.0038 3.0042 k = 0.3636 1.0022-0.0693 ( 10528 PWs) bands (ev): -27.6347 -27.6347 -26.3491 -26.3491 -25.3623 -25.3623 -24.7502 -24.7502 -21.0356 -21.0356 -20.3534 -20.3534 -18.4153 -18.4153 -17.9866 -17.9866 -16.4156 -16.4156 -16.0796 -16.0795 -13.8490 -13.8490 -12.2899 -12.2899 -11.6570 -11.6570 -9.7346 -9.7346 -8.5372 -8.5372 -7.7494 -7.7494 -7.4221 -7.4221 -7.2707 -7.2706 -6.8942 -6.8941 -2.7274 -2.7272 -2.5537 -2.5536 -2.4354 -2.4353 -1.9454 -1.9454 -0.5613 -0.5613 -0.1271 -0.1271 1.8616 1.8622 2.4775 2.4776 2.8545 2.8550 3.0115 3.0121 k = 0.3409 1.0022-0.0693 ( 10520 PWs) bands (ev): -27.6347 -27.6347 -26.3491 -26.3491 -25.3623 -25.3623 -24.7501 -24.7501 -21.0356 -21.0356 -20.3534 -20.3534 -18.4152 -18.4152 -17.9866 -17.9866 -16.4160 -16.4160 -16.0794 -16.0794 -13.8490 -13.8490 -12.2892 -12.2892 -11.6571 -11.6571 -9.7347 -9.7347 -8.5372 -8.5372 -7.7491 -7.7491 -7.4223 -7.4222 -7.2708 -7.2708 -6.8936 -6.8936 -2.7276 -2.7274 -2.5533 -2.5532 -2.4348 -2.4346 -1.9456 -1.9456 -0.5611 -0.5611 -0.1326 -0.1325 1.8426 1.8431 2.4671 2.4672 2.8802 2.8807 3.0221 3.0229 k = 0.3182 1.0022-0.0693 ( 10514 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3623 -25.3623 -24.7501 -24.7501 -21.0356 -21.0356 -20.3534 -20.3534 -18.4152 -18.4152 -17.9866 -17.9866 -16.4165 -16.4164 -16.0793 -16.0792 -13.8491 -13.8491 -12.2884 -12.2884 -11.6571 -11.6571 -9.7349 -9.7349 -8.5372 -8.5372 -7.7488 -7.7488 -7.4224 -7.4224 -7.2709 -7.2709 -6.8930 -6.8930 -2.7278 -2.7276 -2.5528 -2.5527 -2.4341 -2.4339 -1.9457 -1.9457 -0.5609 -0.5609 -0.1385 -0.1384 1.8226 1.8232 2.4569 2.4570 2.9035 2.9039 3.0367 3.0377 k = 0.2955 1.0022-0.0693 ( 10508 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3623 -25.3623 -24.7500 -24.7500 -21.0355 -21.0355 -20.3534 -20.3534 -18.4152 -18.4152 -17.9866 -17.9866 -16.4169 -16.4169 -16.0792 -16.0791 -13.8491 -13.8491 -12.2876 -12.2876 -11.6572 -11.6572 -9.7352 -9.7352 -8.5372 -8.5372 -7.7485 -7.7484 -7.4226 -7.4225 -7.2710 -7.2710 -6.8923 -6.8923 -2.7281 -2.7278 -2.5523 -2.5522 -2.4333 -2.4332 -1.9458 -1.9458 -0.5606 -0.5606 -0.1448 -0.1447 1.8023 1.8029 2.4470 2.4470 2.9226 2.9231 3.0562 3.0574 k = 0.2727 1.0022-0.0693 ( 10506 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3623 -25.3623 -24.7499 -24.7499 -21.0355 -21.0355 -20.3534 -20.3534 -18.4151 -18.4151 -17.9866 -17.9866 -16.4174 -16.4174 -16.0790 -16.0790 -13.8491 -13.8491 -12.2868 -12.2868 -11.6572 -11.6572 -9.7354 -9.7354 -8.5372 -8.5372 -7.7481 -7.7481 -7.4228 -7.4227 -7.2712 -7.2711 -6.8916 -6.8916 -2.7283 -2.7280 -2.5518 -2.5517 -2.4326 -2.4324 -1.9460 -1.9460 -0.5604 -0.5603 -0.1513 -0.1512 1.7821 1.7827 2.4374 2.4375 2.9372 2.9376 3.0806 3.0819 k = 0.2500 1.0022-0.0693 ( 10502 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3624 -25.3624 -24.7499 -24.7499 -21.0355 -21.0355 -20.3534 -20.3534 -18.4151 -18.4151 -17.9866 -17.9866 -16.4179 -16.4179 -16.0789 -16.0788 -13.8492 -13.8492 -12.2859 -12.2859 -11.6573 -11.6573 -9.7356 -9.7356 -8.5373 -8.5373 -7.7478 -7.7477 -7.4229 -7.4229 -7.2713 -7.2713 -6.8909 -6.8909 -2.7285 -2.7283 -2.5513 -2.5512 -2.4318 -2.4316 -1.9461 -1.9461 -0.5601 -0.5601 -0.1579 -0.1578 1.7623 1.7629 2.4282 2.4283 2.9476 2.9481 3.1088 3.1102 k = 0.2273 1.0022-0.0693 ( 10504 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3624 -25.3624 -24.7498 -24.7498 -21.0355 -21.0355 -20.3534 -20.3534 -18.4151 -18.4151 -17.9867 -17.9867 -16.4184 -16.4184 -16.0788 -16.0787 -13.8492 -13.8492 -12.2851 -12.2851 -11.6573 -11.6573 -9.7358 -9.7358 -8.5373 -8.5373 -7.7474 -7.7473 -7.4231 -7.4231 -7.2714 -7.2714 -6.8902 -6.8902 -2.7288 -2.7285 -2.5508 -2.5506 -2.4310 -2.4308 -1.9463 -1.9463 -0.5598 -0.5598 -0.1645 -0.1644 1.7433 1.7438 2.4195 2.4196 2.9549 2.9554 3.1393 3.1407 k = 0.2045 1.0022-0.0693 ( 10518 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3624 -25.3624 -24.7498 -24.7498 -21.0355 -21.0355 -20.3534 -20.3534 -18.4151 -18.4151 -17.9867 -17.9867 -16.4190 -16.4189 -16.0787 -16.0786 -13.8493 -13.8493 -12.2842 -12.2842 -11.6574 -11.6574 -9.7360 -9.7360 -8.5373 -8.5373 -7.7470 -7.7470 -7.4233 -7.4232 -7.2716 -7.2716 -6.8895 -6.8895 -2.7290 -2.7288 -2.5502 -2.5501 -2.4302 -2.4300 -1.9464 -1.9464 -0.5595 -0.5595 -0.1708 -0.1708 1.7254 1.7259 2.4114 2.4116 2.9601 2.9605 3.1707 3.1720 k = 0.1818 1.0022-0.0693 ( 10516 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3624 -25.3624 -24.7497 -24.7497 -21.0355 -21.0355 -20.3534 -20.3534 -18.4151 -18.4151 -17.9867 -17.9867 -16.4194 -16.4194 -16.0785 -16.0785 -13.8493 -13.8493 -12.2834 -12.2834 -11.6574 -11.6574 -9.7362 -9.7362 -8.5373 -8.5373 -7.7467 -7.7466 -7.4234 -7.4234 -7.2717 -7.2717 -6.8888 -6.8888 -2.7292 -2.7290 -2.5498 -2.5497 -2.4294 -2.4293 -1.9466 -1.9466 -0.5593 -0.5593 -0.1769 -0.1769 1.7088 1.7092 2.4040 2.4041 2.9638 2.9642 3.2018 3.2030 k = 0.1591 1.0022-0.0693 ( 10518 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3624 -25.3624 -24.7497 -24.7497 -21.0355 -21.0355 -20.3534 -20.3534 -18.4151 -18.4151 -17.9867 -17.9867 -16.4199 -16.4198 -16.0784 -16.0784 -13.8494 -13.8494 -12.2827 -12.2827 -11.6575 -11.6574 -9.7364 -9.7364 -8.5373 -8.5373 -7.7464 -7.7463 -7.4236 -7.4236 -7.2718 -7.2718 -6.8882 -6.8882 -2.7294 -2.7292 -2.5493 -2.5492 -2.4287 -2.4286 -1.9467 -1.9467 -0.5590 -0.5590 -0.1826 -0.1826 1.6937 1.6941 2.3972 2.3973 2.9665 2.9668 3.2317 3.2328 k = 0.1364 1.0022-0.0693 ( 10524 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3625 -25.3625 -24.7497 -24.7497 -21.0355 -21.0355 -20.3534 -20.3534 -18.4151 -18.4151 -17.9867 -17.9867 -16.4203 -16.4202 -16.0783 -16.0783 -13.8494 -13.8494 -12.2820 -12.2820 -11.6575 -11.6575 -9.7366 -9.7366 -8.5374 -8.5374 -7.7461 -7.7460 -7.4237 -7.4237 -7.2720 -7.2719 -6.8876 -6.8876 -2.7296 -2.7294 -2.5489 -2.5488 -2.4281 -2.4279 -1.9468 -1.9468 -0.5588 -0.5588 -0.1878 -0.1877 1.6803 1.6807 2.3912 2.3913 2.9684 2.9687 3.2595 3.2605 k = 0.1136 1.0022-0.0693 ( 10522 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3625 -25.3625 -24.7496 -24.7496 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9868 -17.9868 -16.4206 -16.4206 -16.0783 -16.0782 -13.8494 -13.8494 -12.2814 -12.2814 -11.6575 -11.6575 -9.7368 -9.7368 -8.5374 -8.5374 -7.7458 -7.7458 -7.4239 -7.4238 -7.2721 -7.2720 -6.8871 -6.8871 -2.7298 -2.7296 -2.5485 -2.5484 -2.4275 -2.4274 -1.9469 -1.9469 -0.5586 -0.5586 -0.1923 -0.1923 1.6688 1.6691 2.3861 2.3861 2.9698 2.9700 3.2846 3.2854 k = 0.0909 1.0022-0.0693 ( 10518 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3625 -25.3625 -24.7496 -24.7496 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9868 -17.9868 -16.4209 -16.4209 -16.0782 -16.0781 -13.8494 -13.8494 -12.2809 -12.2809 -11.6576 -11.6575 -9.7369 -9.7369 -8.5374 -8.5374 -7.7456 -7.7456 -7.4240 -7.4239 -7.2721 -7.2721 -6.8867 -6.8867 -2.7299 -2.7297 -2.5482 -2.5481 -2.4270 -2.4269 -1.9470 -1.9470 -0.5585 -0.5585 -0.1961 -0.1961 1.6593 1.6595 2.3818 2.3818 2.9708 2.9709 3.3062 3.3069 k = 0.0682 1.0022-0.0693 ( 10524 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3625 -25.3625 -24.7495 -24.7495 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9868 -17.9868 -16.4212 -16.4211 -16.0781 -16.0781 -13.8495 -13.8495 -12.2805 -12.2805 -11.6576 -11.6576 -9.7370 -9.7370 -8.5374 -8.5374 -7.7454 -7.7454 -7.4241 -7.4240 -7.2722 -7.2722 -6.8863 -6.8863 -2.7300 -2.7299 -2.5479 -2.5479 -2.4266 -2.4265 -1.9471 -1.9471 -0.5583 -0.5583 -0.1992 -0.1992 1.6517 1.6519 2.3784 2.3784 2.9714 2.9715 3.3238 3.3243 k = 0.0455 1.0022-0.0693 ( 10506 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3625 -25.3625 -24.7495 -24.7495 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9867 -17.9867 -16.4213 -16.4213 -16.0780 -16.0780 -13.8495 -13.8495 -12.2802 -12.2801 -11.6576 -11.6576 -9.7371 -9.7371 -8.5374 -8.5374 -7.7453 -7.7453 -7.4241 -7.4241 -7.2722 -7.2722 -6.8861 -6.8861 -2.7300 -2.7300 -2.5477 -2.5477 -2.4263 -2.4262 -1.9471 -1.9471 -0.5582 -0.5582 -0.2014 -0.2014 1.6463 1.6465 2.3759 2.3760 2.9719 2.9719 3.3369 3.3372 k = 0.0227 1.0022-0.0693 ( 10504 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3625 -25.3625 -24.7495 -24.7495 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9867 -17.9867 -16.4214 -16.4214 -16.0780 -16.0780 -13.8495 -13.8495 -12.2800 -12.2800 -11.6576 -11.6576 -9.7371 -9.7371 -8.5374 -8.5374 -7.7452 -7.7452 -7.4241 -7.4241 -7.2723 -7.2723 -6.8859 -6.8859 -2.7301 -2.7300 -2.5476 -2.5476 -2.4261 -2.4261 -1.9472 -1.9472 -0.5582 -0.5582 -0.2027 -0.2027 1.6431 1.6431 2.3745 2.3745 2.9721 2.9722 3.3449 3.3451 k = 0.0000 1.0022-0.0693 ( 10500 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3625 -25.3625 -24.7495 -24.7495 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9868 -17.9868 -16.4214 -16.4214 -16.0780 -16.0780 -13.8495 -13.8495 -12.2799 -12.2799 -11.6576 -11.6576 -9.7372 -9.7372 -8.5374 -8.5374 -7.7452 -7.7452 -7.4242 -7.4242 -7.2723 -7.2723 -6.8859 -6.8859 -2.7301 -2.7301 -2.5476 -2.5476 -2.4260 -2.4260 -1.9472 -1.9472 -0.5582 -0.5582 -0.2032 -0.2032 1.6420 1.6420 2.3740 2.3740 2.9722 2.9722 3.3476 3.3476 k = 0.0000 1.0022-0.0693 ( 10500 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3625 -25.3625 -24.7495 -24.7495 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9868 -17.9868 -16.4214 -16.4214 -16.0780 -16.0780 -13.8495 -13.8495 -12.2799 -12.2799 -11.6576 -11.6576 -9.7372 -9.7372 -8.5374 -8.5374 -7.7452 -7.7452 -7.4242 -7.4242 -7.2723 -7.2723 -6.8859 -6.8859 -2.7301 -2.7301 -2.5476 -2.5476 -2.4260 -2.4260 -1.9472 -1.9472 -0.5582 -0.5582 -0.2032 -0.2032 1.6420 1.6420 2.3740 2.3740 2.9722 2.9722 3.3476 3.3476 k = 0.0000 1.0037-0.0472 ( 10497 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3625 -25.3625 -24.7495 -24.7495 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9868 -17.9868 -16.4214 -16.4214 -16.0780 -16.0780 -13.8495 -13.8495 -12.2799 -12.2799 -11.6576 -11.6576 -9.7372 -9.7372 -8.5374 -8.5374 -7.7452 -7.7452 -7.4242 -7.4242 -7.2723 -7.2723 -6.8859 -6.8859 -2.7301 -2.7301 -2.5476 -2.5475 -2.4261 -2.4260 -1.9472 -1.9472 -0.5582 -0.5582 -0.2032 -0.2032 1.6419 1.6420 2.3742 2.3742 2.9719 2.9720 3.3476 3.3476 k = 0.0000 1.0053-0.0252 ( 10493 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3625 -25.3625 -24.7495 -24.7495 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9867 -17.9867 -16.4214 -16.4214 -16.0779 -16.0779 -13.8495 -13.8495 -12.2799 -12.2799 -11.6576 -11.6576 -9.7372 -9.7372 -8.5374 -8.5374 -7.7452 -7.7452 -7.4242 -7.4242 -7.2722 -7.2722 -6.8859 -6.8859 -2.7301 -2.7301 -2.5476 -2.5475 -2.4261 -2.4260 -1.9472 -1.9472 -0.5582 -0.5581 -0.2032 -0.2032 1.6418 1.6418 2.3749 2.3750 2.9712 2.9713 3.3475 3.3475 k = 0.0000 1.0068-0.0031 ( 10496 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3625 -25.3625 -24.7495 -24.7495 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9867 -17.9867 -16.4214 -16.4214 -16.0779 -16.0779 -13.8495 -13.8495 -12.2799 -12.2799 -11.6576 -11.6576 -9.7372 -9.7372 -8.5374 -8.5374 -7.7452 -7.7452 -7.4242 -7.4242 -7.2722 -7.2722 -6.8859 -6.8859 -2.7301 -2.7301 -2.5477 -2.5475 -2.4261 -2.4259 -1.9472 -1.9472 -0.5582 -0.5581 -0.2032 -0.2032 1.6415 1.6416 2.3761 2.3761 2.9700 2.9701 3.3473 3.3473 k = 0.0000 1.0083 0.0190 ( 10490 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3625 -25.3625 -24.7495 -24.7495 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9867 -17.9867 -16.4214 -16.4214 -16.0779 -16.0779 -13.8494 -13.8494 -12.2799 -12.2799 -11.6575 -11.6575 -9.7372 -9.7372 -8.5374 -8.5374 -7.7452 -7.7452 -7.4243 -7.4243 -7.2721 -7.2721 -6.8858 -6.8858 -2.7301 -2.7301 -2.5477 -2.5474 -2.4262 -2.4259 -1.9472 -1.9472 -0.5581 -0.5581 -0.2032 -0.2032 1.6412 1.6413 2.3777 2.3778 2.9684 2.9685 3.3470 3.3471 k = 0.0000 1.0098 0.0410 ( 10504 PWs) bands (ev): -27.6349 -27.6349 -26.3491 -26.3491 -25.3625 -25.3625 -24.7495 -24.7495 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9868 -17.9868 -16.4214 -16.4214 -16.0779 -16.0779 -13.8494 -13.8494 -12.2799 -12.2799 -11.6575 -11.6575 -9.7372 -9.7372 -8.5374 -8.5373 -7.7452 -7.7452 -7.4244 -7.4244 -7.2720 -7.2720 -6.8858 -6.8858 -2.7301 -2.7301 -2.5477 -2.5474 -2.4262 -2.4259 -1.9473 -1.9473 -0.5581 -0.5581 -0.2032 -0.2032 1.6407 1.6408 2.3797 2.3798 2.9665 2.9666 3.3467 3.3468 k = 0.0000 1.0114 0.0631 ( 10510 PWs) bands (ev): -27.6349 -27.6349 -26.3491 -26.3491 -25.3625 -25.3625 -24.7495 -24.7495 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9868 -17.9868 -16.4214 -16.4214 -16.0780 -16.0780 -13.8494 -13.8494 -12.2799 -12.2799 -11.6575 -11.6575 -9.7372 -9.7372 -8.5373 -8.5373 -7.7452 -7.7452 -7.4245 -7.4245 -7.2719 -7.2719 -6.8858 -6.8858 -2.7301 -2.7301 -2.5477 -2.5474 -2.4262 -2.4258 -1.9473 -1.9473 -0.5581 -0.5581 -0.2032 -0.2032 1.6401 1.6403 2.3820 2.3821 2.9643 2.9644 3.3463 3.3464 k = 0.0000 1.0129 0.0851 ( 10514 PWs) bands (ev): -27.6349 -27.6349 -26.3491 -26.3491 -25.3625 -25.3625 -24.7495 -24.7495 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9868 -17.9868 -16.4214 -16.4214 -16.0780 -16.0780 -13.8494 -13.8494 -12.2799 -12.2799 -11.6574 -11.6574 -9.7372 -9.7372 -8.5373 -8.5373 -7.7452 -7.7452 -7.4246 -7.4246 -7.2718 -7.2718 -6.8858 -6.8858 -2.7301 -2.7301 -2.5477 -2.5473 -2.4263 -2.4258 -1.9473 -1.9473 -0.5581 -0.5581 -0.2033 -0.2032 1.6395 1.6396 2.3846 2.3847 2.9620 2.9621 3.3459 3.3459 k = 0.0000 1.0144 0.1072 ( 10521 PWs) bands (ev): -27.6349 -27.6349 -26.3491 -26.3491 -25.3625 -25.3625 -24.7495 -24.7495 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9868 -17.9868 -16.4215 -16.4215 -16.0780 -16.0780 -13.8494 -13.8494 -12.2799 -12.2799 -11.6574 -11.6574 -9.7373 -9.7373 -8.5373 -8.5372 -7.7452 -7.7452 -7.4246 -7.4246 -7.2717 -7.2717 -6.8857 -6.8857 -2.7301 -2.7301 -2.5477 -2.5473 -2.4263 -2.4258 -1.9473 -1.9473 -0.5581 -0.5581 -0.2033 -0.2033 1.6386 1.6388 2.3873 2.3874 2.9596 2.9597 3.3454 3.3454 k = 0.0000 1.0159 0.1292 ( 10507 PWs) bands (ev): -27.6349 -27.6349 -26.3491 -26.3491 -25.3625 -25.3625 -24.7495 -24.7495 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9868 -17.9867 -16.4214 -16.4214 -16.0780 -16.0780 -13.8494 -13.8494 -12.2799 -12.2799 -11.6573 -11.6573 -9.7373 -9.7373 -8.5372 -8.5372 -7.7452 -7.7452 -7.4247 -7.4247 -7.2716 -7.2716 -6.8857 -6.8857 -2.7301 -2.7301 -2.5478 -2.5472 -2.4263 -2.4257 -1.9474 -1.9474 -0.5581 -0.5580 -0.2033 -0.2033 1.6377 1.6379 2.3902 2.3903 2.9572 2.9574 3.3448 3.3449 k = 0.0000 1.0174 0.1513 ( 10511 PWs) bands (ev): -27.6349 -27.6349 -26.3491 -26.3491 -25.3625 -25.3625 -24.7495 -24.7495 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9867 -17.9867 -16.4214 -16.4214 -16.0780 -16.0780 -13.8494 -13.8494 -12.2799 -12.2799 -11.6572 -11.6572 -9.7373 -9.7373 -8.5372 -8.5371 -7.7452 -7.7452 -7.4248 -7.4248 -7.2715 -7.2715 -6.8856 -6.8856 -2.7301 -2.7301 -2.5478 -2.5472 -2.4263 -2.4257 -1.9474 -1.9474 -0.5581 -0.5580 -0.2033 -0.2033 1.6367 1.6369 2.3931 2.3932 2.9551 2.9552 3.3442 3.3443 k = 0.0000 1.0190 0.1734 ( 10519 PWs) bands (ev): -27.6349 -27.6349 -26.3491 -26.3491 -25.3625 -25.3625 -24.7495 -24.7495 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9868 -17.9868 -16.4215 -16.4215 -16.0780 -16.0780 -13.8494 -13.8494 -12.2799 -12.2799 -11.6572 -11.6572 -9.7373 -9.7373 -8.5371 -8.5371 -7.7452 -7.7452 -7.4249 -7.4249 -7.2714 -7.2714 -6.8856 -6.8856 -2.7302 -2.7301 -2.5478 -2.5471 -2.4263 -2.4257 -1.9474 -1.9474 -0.5581 -0.5580 -0.2033 -0.2033 1.6355 1.6357 2.3959 2.3960 2.9532 2.9533 3.3436 3.3437 k = 0.0000 1.0205 0.1954 ( 10513 PWs) bands (ev): -27.6349 -27.6349 -26.3492 -26.3492 -25.3625 -25.3625 -24.7495 -24.7495 -21.0355 -21.0355 -20.3534 -20.3534 -18.4150 -18.4150 -17.9867 -17.9867 -16.4214 -16.4214 -16.0780 -16.0780 -13.8494 -13.8494 -12.2799 -12.2799 -11.6571 -11.6571 -9.7374 -9.7374 -8.5370 -8.5370 -7.7452 -7.7452 -7.4250 -7.4250 -7.2714 -7.2714 -6.8855 -6.8855 -2.7302 -2.7301 -2.5478 -2.5471 -2.4264 -2.4256 -1.9475 -1.9475 -0.5581 -0.5580 -0.2033 -0.2033 1.6342 1.6344 2.3986 2.3988 2.9517 2.9517 3.3429 3.3430 k = 0.5000 0.9839 0.3339 ( 10512 PWs) bands (ev): -27.6348 -27.6348 -26.3491 -26.3491 -25.3622 -25.3622 -24.7503 -24.7503 -21.0356 -21.0356 -20.3534 -20.3534 -18.4152 -18.4152 -17.9865 -17.9865 -16.4143 -16.4143 -16.0799 -16.0799 -13.8488 -13.8488 -12.2919 -12.2919 -11.6564 -11.6564 -9.7342 -9.7342 -8.5367 -8.5367 -7.7503 -7.7503 -7.4224 -7.4224 -7.2694 -7.2694 -6.8955 -6.8955 -2.7268 -2.7268 -2.5552 -2.5544 -2.4376 -2.4368 -1.9454 -1.9454 -0.5619 -0.5618 -0.1100 -0.1100 1.9137 1.9138 2.5359 2.5361 2.7548 2.7551 2.9877 2.9877 k = 0.5000 0.9610 0.3339 ( 10516 PWs) bands (ev): -27.6351 -27.6351 -26.3493 -26.3493 -25.3622 -25.3622 -24.7505 -24.7505 -21.0357 -21.0357 -20.3533 -20.3533 -18.4152 -18.4152 -17.9863 -17.9863 -16.4144 -16.4144 -16.0798 -16.0798 -13.8484 -13.8484 -12.2920 -12.2920 -11.6545 -11.6545 -9.7344 -9.7344 -8.5353 -8.5352 -7.7504 -7.7504 -7.4225 -7.4225 -7.2693 -7.2693 -6.8942 -6.8942 -2.7269 -2.7268 -2.5554 -2.5537 -2.4376 -2.4358 -1.9453 -1.9453 -0.5619 -0.5618 -0.1101 -0.1101 1.8720 1.8723 2.5823 2.5826 2.7352 2.7358 2.9877 2.9877 k = 0.5000 0.9381 0.3339 ( 10518 PWs) bands (ev): -27.6358 -27.6358 -26.3495 -26.3495 -25.3621 -25.3621 -24.7508 -24.7508 -21.0358 -21.0358 -20.3533 -20.3533 -18.4152 -18.4152 -17.9858 -17.9858 -16.4144 -16.4144 -16.0796 -16.0796 -13.8477 -13.8477 -12.2922 -12.2922 -11.6513 -11.6513 -9.7347 -9.7347 -8.5326 -8.5326 -7.7506 -7.7506 -7.4226 -7.4225 -7.2691 -7.2691 -6.8918 -6.8918 -2.7270 -2.7269 -2.5554 -2.5528 -2.4374 -2.4346 -1.9451 -1.9451 -0.5619 -0.5616 -0.1103 -0.1103 1.8096 1.8100 2.6532 2.6536 2.7017 2.7025 2.9880 2.9880 k = 0.5000 0.9153 0.3339 ( 10520 PWs) bands (ev): -27.6367 -27.6367 -26.3499 -26.3499 -25.3619 -25.3619 -24.7513 -24.7513 -21.0360 -21.0360 -20.3531 -20.3531 -18.4151 -18.4151 -17.9852 -17.9852 -16.4145 -16.4145 -16.0793 -16.0793 -13.8467 -13.8467 -12.2924 -12.2924 -11.6465 -11.6465 -9.7352 -9.7352 -8.5289 -8.5288 -7.7509 -7.7509 -7.4227 -7.4227 -7.2689 -7.2688 -6.8884 -6.8883 -2.7272 -2.7271 -2.5552 -2.5517 -2.4367 -2.4330 -1.9449 -1.9448 -0.5619 -0.5615 -0.1106 -0.1105 1.7355 1.7359 2.6567 2.6577 2.7395 2.7400 2.9886 2.9886 k = 0.5000 0.8924 0.3339 ( 10530 PWs) bands (ev): -27.6378 -27.6378 -26.3503 -26.3503 -25.3617 -25.3617 -24.7519 -24.7519 -21.0363 -21.0363 -20.3530 -20.3530 -18.4150 -18.4150 -17.9844 -17.9844 -16.4146 -16.4146 -16.0791 -16.0790 -13.8455 -13.8455 -12.2926 -12.2926 -11.6404 -11.6404 -9.7358 -9.7357 -8.5241 -8.5240 -7.7513 -7.7512 -7.4229 -7.4228 -7.2686 -7.2685 -6.8839 -6.8839 -2.7275 -2.7273 -2.5549 -2.5505 -2.4357 -2.4310 -1.9445 -1.9445 -0.5618 -0.5613 -0.1109 -0.1108 1.6553 1.6558 2.6028 2.6039 2.8355 2.8360 2.9894 2.9894 k = 0.5000 0.8695 0.3339 ( 10532 PWs) bands (ev): -27.6392 -27.6392 -26.3508 -26.3508 -25.3615 -25.3615 -24.7526 -24.7526 -21.0366 -21.0366 -20.3528 -20.3528 -18.4148 -18.4148 -17.9834 -17.9834 -16.4148 -16.4147 -16.0787 -16.0787 -13.8440 -13.8439 -12.2930 -12.2930 -11.6329 -11.6329 -9.7365 -9.7364 -8.5182 -8.5180 -7.7517 -7.7516 -7.4231 -7.4229 -7.2682 -7.2682 -6.8785 -6.8785 -2.7278 -2.7276 -2.5546 -2.5493 -2.4341 -2.4285 -1.9442 -1.9441 -0.5617 -0.5611 -0.1113 -0.1112 1.5723 1.5728 2.5421 2.5433 2.9378 2.9384 2.9903 2.9904 k = 0.5000 0.8466 0.3339 ( 10526 PWs) bands (ev): -27.6409 -27.6409 -26.3515 -26.3515 -25.3612 -25.3612 -24.7534 -24.7534 -21.0369 -21.0369 -20.3526 -20.3526 -18.4146 -18.4146 -17.9822 -17.9822 -16.4149 -16.4149 -16.0782 -16.0782 -13.8422 -13.8421 -12.2934 -12.2934 -11.6240 -11.6240 -9.7373 -9.7373 -8.5112 -8.5110 -7.7522 -7.7521 -7.4233 -7.4231 -7.2679 -7.2678 -6.8721 -6.8720 -2.7282 -2.7280 -2.5541 -2.5482 -2.4320 -2.4257 -1.9438 -1.9437 -0.5616 -0.5609 -0.1118 -0.1117 1.4883 1.4887 2.4764 2.4777 2.9915 2.9916 3.0445 3.0451 k = 0.5000 0.8237 0.3339 ( 10544 PWs) bands (ev): -27.6428 -27.6428 -26.3522 -26.3522 -25.3609 -25.3608 -24.7544 -24.7544 -21.0373 -21.0373 -20.3524 -20.3524 -18.4145 -18.4145 -17.9808 -17.9808 -16.4151 -16.4151 -16.0777 -16.0777 -13.8401 -13.8401 -12.2938 -12.2938 -11.6137 -11.6137 -9.7382 -9.7382 -8.5032 -8.5030 -7.7527 -7.7526 -7.4235 -7.4234 -7.2676 -7.2675 -6.8647 -6.8647 -2.7286 -2.7283 -2.5538 -2.5471 -2.4294 -2.4223 -1.9434 -1.9433 -0.5614 -0.5607 -0.1124 -0.1123 1.4043 1.4047 2.4070 2.4083 2.9928 2.9929 3.1543 3.1549 k = 0.5000 0.8009 0.3339 ( 10542 PWs) bands (ev): -27.6449 -27.6449 -26.3530 -26.3530 -25.3605 -25.3605 -24.7555 -24.7555 -21.0378 -21.0378 -20.3521 -20.3521 -18.4142 -18.4142 -17.9793 -17.9793 -16.4153 -16.4153 -16.0771 -16.0771 -13.8379 -13.8378 -12.2943 -12.2943 -11.6021 -11.6021 -9.7392 -9.7392 -8.4943 -8.4941 -7.7533 -7.7532 -7.4238 -7.4236 -7.2672 -7.2672 -6.8565 -6.8564 -2.7291 -2.7288 -2.5535 -2.5462 -2.4260 -2.4183 -1.9429 -1.9429 -0.5613 -0.5605 -0.1132 -0.1130 1.3210 1.3215 2.3349 2.3363 2.9942 2.9944 3.2661 3.2668 k = 0.5000 0.7780 0.3339 ( 10538 PWs) bands (ev): -27.6472 -27.6472 -26.3539 -26.3539 -25.3601 -25.3601 -24.7567 -24.7567 -21.0383 -21.0383 -20.3518 -20.3518 -18.4140 -18.4140 -17.9776 -17.9776 -16.4155 -16.4155 -16.0764 -16.0764 -13.8354 -13.8353 -12.2949 -12.2949 -11.5892 -11.5892 -9.7403 -9.7403 -8.4844 -8.4842 -7.7540 -7.7539 -7.4241 -7.4239 -7.2670 -7.2669 -6.8474 -6.8473 -2.7296 -2.7292 -2.5533 -2.5456 -2.4220 -2.4137 -1.9425 -1.9424 -0.5611 -0.5602 -0.1140 -0.1138 1.2389 1.2394 2.2611 2.2625 2.9958 2.9960 3.3788 3.3795 k = 0.5000 0.7551 0.3339 ( 10532 PWs) bands (ev): -27.6498 -27.6498 -26.3549 -26.3549 -25.3596 -25.3596 -24.7579 -24.7579 -21.0389 -21.0389 -20.3515 -20.3515 -18.4138 -18.4138 -17.9757 -17.9757 -16.4158 -16.4157 -16.0757 -16.0756 -13.8327 -13.8326 -12.2955 -12.2955 -11.5749 -11.5749 -9.7415 -9.7415 -8.4736 -8.4734 -7.7547 -7.7546 -7.4244 -7.4242 -7.2668 -7.2667 -6.8374 -6.8373 -2.7301 -2.7297 -2.5533 -2.5453 -2.4172 -2.4086 -1.9421 -1.9420 -0.5610 -0.5600 -0.1151 -0.1148 1.1583 1.1588 2.1860 2.1874 2.9976 2.9978 3.4904 3.4911 k = 0.5000 0.7322 0.3339 ( 10548 PWs) bands (ev): -27.6525 -27.6525 -26.3559 -26.3559 -25.3592 -25.3592 -24.7594 -24.7594 -21.0395 -21.0395 -20.3512 -20.3511 -18.4135 -18.4135 -17.9738 -17.9737 -16.4160 -16.4160 -16.0749 -16.0749 -13.8298 -13.8297 -12.2962 -12.2962 -11.5595 -11.5595 -9.7428 -9.7427 -8.4621 -8.4618 -7.7555 -7.7554 -7.4247 -7.4245 -7.2668 -7.2667 -6.8267 -6.8266 -2.7306 -2.7302 -2.5535 -2.5453 -2.4117 -2.4028 -1.9418 -1.9417 -0.5608 -0.5597 -0.1163 -0.1160 1.0794 1.0798 2.1103 2.1117 2.9994 2.9996 3.5943 3.5950 k = 0.5000 0.7093 0.3339 ( 10550 PWs) bands (ev): -27.6554 -27.6554 -26.3571 -26.3571 -25.3587 -25.3587 -24.7608 -24.7608 -21.0401 -21.0401 -20.3508 -20.3508 -18.4132 -18.4132 -17.9716 -17.9716 -16.4164 -16.4163 -16.0741 -16.0740 -13.8268 -13.8267 -12.2969 -12.2969 -11.5428 -11.5428 -9.7440 -9.7440 -8.4497 -8.4495 -7.7563 -7.7562 -7.4251 -7.4248 -7.2668 -7.2668 -6.8152 -6.8151 -2.7312 -2.7308 -2.5540 -2.5456 -2.4055 -2.3964 -1.9415 -1.9414 -0.5606 -0.5595 -0.1177 -0.1174 1.0023 1.0028 2.0342 2.0357 3.0014 3.0017 3.6507 3.6512 k = 0.5000 0.6865 0.3339 ( 10544 PWs) bands (ev): -27.6584 -27.6584 -26.3582 -26.3582 -25.3581 -25.3581 -24.7624 -24.7624 -21.0408 -21.0408 -20.3504 -20.3504 -18.4129 -18.4129 -17.9694 -17.9694 -16.4167 -16.4167 -16.0732 -16.0731 -13.8236 -13.8235 -12.2976 -12.2976 -11.5250 -11.5250 -9.7454 -9.7453 -8.4367 -8.4364 -7.7571 -7.7570 -7.4254 -7.4252 -7.2671 -7.2671 -6.8030 -6.8030 -2.7318 -2.7313 -2.5547 -2.5463 -2.3985 -2.3894 -1.9412 -1.9411 -0.5605 -0.5593 -0.1193 -0.1190 0.9272 0.9277 1.9583 1.9598 3.0036 3.0038 3.6096 3.6098 k = 0.5000 0.6636 0.3339 ( 10538 PWs) bands (ev): -27.6616 -27.6616 -26.3595 -26.3595 -25.3576 -25.3576 -24.7640 -24.7640 -21.0415 -21.0415 -20.3500 -20.3500 -18.4126 -18.4126 -17.9671 -17.9670 -16.4170 -16.4170 -16.0722 -16.0722 -13.8202 -13.8202 -12.2984 -12.2984 -11.5060 -11.5060 -9.7467 -9.7467 -8.4230 -8.4227 -7.7580 -7.7579 -7.4258 -7.4255 -7.2677 -7.2676 -6.7902 -6.7902 -2.7324 -2.7319 -2.5556 -2.5473 -2.3908 -2.3817 -1.9411 -1.9410 -0.5603 -0.5591 -0.1211 -0.1208 0.8542 0.8546 1.8827 1.8842 3.0058 3.0061 3.5401 3.5401 k = 0.5000 0.6407 0.3339 ( 10540 PWs) bands (ev): -27.6650 -27.6650 -26.3608 -26.3608 -25.3571 -25.3571 -24.7657 -24.7657 -21.0422 -21.0422 -20.3496 -20.3496 -18.4123 -18.4123 -17.9646 -17.9646 -16.4174 -16.4174 -16.0713 -16.0713 -13.8168 -13.8168 -12.2992 -12.2992 -11.4861 -11.4860 -9.7481 -9.7481 -8.4088 -8.4084 -7.7589 -7.7587 -7.4262 -7.4259 -7.2684 -7.2683 -6.7769 -6.7768 -2.7330 -2.7325 -2.5568 -2.5487 -2.3825 -2.3735 -1.9411 -1.9410 -0.5602 -0.5589 -0.1231 -0.1228 0.7832 0.7837 1.8078 1.8093 3.0082 3.0084 3.4672 3.4672 k = 0.5000 0.6178 0.3339 ( 10544 PWs) bands (ev): -27.6684 -27.6684 -26.3621 -26.3621 -25.3565 -25.3565 -24.7675 -24.7675 -21.0430 -21.0430 -20.3492 -20.3491 -18.4120 -18.4120 -17.9621 -17.9621 -16.4178 -16.4178 -16.0703 -16.0702 -13.8134 -13.8133 -12.3000 -12.3000 -11.4651 -11.4651 -9.7495 -9.7494 -8.3940 -8.3937 -7.7598 -7.7597 -7.4266 -7.4263 -7.2695 -7.2694 -6.7630 -6.7629 -2.7336 -2.7331 -2.5583 -2.5503 -2.3737 -2.3648 -1.9412 -1.9411 -0.5601 -0.5587 -0.1254 -0.1250 0.7145 0.7149 1.7337 1.7352 3.0106 3.0109 3.3950 3.3950 k = 0.5000 0.5949 0.3339 ( 10544 PWs) bands (ev): -27.6719 -27.6719 -26.3635 -26.3635 -25.3559 -25.3559 -24.7693 -24.7693 -21.0438 -21.0438 -20.3487 -20.3487 -18.4117 -18.4117 -17.9595 -17.9595 -16.4182 -16.4182 -16.0693 -16.0692 -13.8098 -13.8097 -12.3009 -12.3009 -11.4433 -11.4432 -9.7508 -9.7508 -8.3788 -8.3785 -7.7608 -7.7606 -7.4270 -7.4267 -7.2709 -7.2708 -6.7487 -6.7486 -2.7342 -2.7337 -2.5599 -2.5522 -2.3643 -2.3557 -1.9414 -1.9413 -0.5600 -0.5586 -0.1279 -0.1275 0.6480 0.6485 1.6607 1.6621 3.0131 3.0133 3.3246 3.3246 k = 0.5000 0.5720 0.3339 ( 10546 PWs) bands (ev): -27.6755 -27.6755 -26.3649 -26.3649 -25.3554 -25.3554 -24.7711 -24.7711 -21.0446 -21.0446 -20.3483 -20.3483 -18.4113 -18.4113 -17.9568 -17.9568 -16.4186 -16.4186 -16.0682 -16.0682 -13.8063 -13.8062 -12.3017 -12.3017 -11.4206 -11.4206 -9.7522 -9.7522 -8.3633 -8.3629 -7.7617 -7.7615 -7.4274 -7.4271 -7.2726 -7.2725 -6.7340 -6.7339 -2.7348 -2.7343 -2.5618 -2.5544 -2.3544 -2.3461 -1.9418 -1.9417 -0.5599 -0.5585 -0.1306 -0.1302 0.5838 0.5842 1.5889 1.5903 3.0156 3.0158 3.2563 3.2564 k = 0.5000 0.5492 0.3339 ( 10552 PWs) bands (ev): -27.6791 -27.6791 -26.3663 -26.3663 -25.3548 -25.3548 -24.7730 -24.7730 -21.0454 -21.0454 -20.3478 -20.3478 -18.4110 -18.4110 -17.9541 -17.9541 -16.4191 -16.4191 -16.0671 -16.0671 -13.8027 -13.8026 -12.3026 -12.3026 -11.3972 -11.3972 -9.7535 -9.7535 -8.3475 -8.3471 -7.7626 -7.7625 -7.4278 -7.4274 -7.2747 -7.2746 -6.7190 -6.7189 -2.7354 -2.7349 -2.5638 -2.5567 -2.3442 -2.3362 -1.9424 -1.9423 -0.5599 -0.5584 -0.1335 -0.1331 0.5219 0.5223 1.5185 1.5199 3.0181 3.0184 3.1904 3.1905 k = 0.5000 0.5263 0.3339 ( 10546 PWs) bands (ev): -27.6828 -27.6828 -26.3677 -26.3677 -25.3542 -25.3542 -24.7749 -24.7749 -21.0462 -21.0462 -20.3474 -20.3474 -18.4107 -18.4107 -17.9514 -17.9514 -16.4195 -16.4195 -16.0660 -16.0660 -13.7991 -13.7990 -12.3035 -12.3035 -11.3731 -11.3731 -9.7548 -9.7548 -8.3314 -8.3310 -7.7636 -7.7634 -7.4282 -7.4278 -7.2772 -7.2771 -6.7038 -6.7037 -2.7360 -2.7355 -2.5659 -2.5592 -2.3337 -2.3260 -1.9431 -1.9430 -0.5599 -0.5584 -0.1365 -0.1362 0.4624 0.4628 1.4496 1.4510 3.0206 3.0208 3.1270 3.1270 k = 0.5000 0.5034 0.3339 ( 10556 PWs) bands (ev): -27.6864 -27.6864 -26.3692 -26.3692 -25.3537 -25.3537 -24.7768 -24.7768 -21.0470 -21.0470 -20.3469 -20.3469 -18.4104 -18.4104 -17.9487 -17.9486 -16.4200 -16.4200 -16.0650 -16.0649 -13.7955 -13.7954 -12.3044 -12.3044 -11.3486 -11.3485 -9.7561 -9.7561 -8.3153 -8.3149 -7.7645 -7.7643 -7.4286 -7.4282 -7.2800 -7.2799 -6.6884 -6.6883 -2.7366 -2.7360 -2.5682 -2.5618 -2.3230 -2.3155 -1.9440 -1.9439 -0.5599 -0.5584 -0.1398 -0.1394 0.4052 0.4056 1.3825 1.3838 3.0230 3.0232 3.0661 3.0661 k = 0.5000 0.4805 0.3339 ( 10562 PWs) bands (ev): -27.6901 -27.6901 -26.3706 -26.3706 -25.3531 -25.3531 -24.7787 -24.7787 -21.0479 -21.0479 -20.3464 -20.3464 -18.4101 -18.4101 -17.9460 -17.9459 -16.4205 -16.4205 -16.0639 -16.0638 -13.7920 -13.7919 -12.3053 -12.3053 -11.3236 -11.3235 -9.7573 -9.7573 -8.2991 -8.2987 -7.7654 -7.7652 -7.4290 -7.4286 -7.2833 -7.2832 -6.6730 -6.6729 -2.7371 -2.7366 -2.5706 -2.5645 -2.3120 -2.3050 -1.9450 -1.9449 -0.5600 -0.5585 -0.1431 -0.1427 0.3505 0.3508 1.3171 1.3184 3.0076 3.0076 3.0254 3.0255 k = 0.5000 0.4576 0.3339 ( 10570 PWs) bands (ev): -27.6938 -27.6938 -26.3720 -26.3720 -25.3526 -25.3526 -24.7806 -24.7806 -21.0487 -21.0487 -20.3460 -20.3460 -18.4098 -18.4098 -17.9432 -17.9432 -16.4210 -16.4210 -16.0628 -16.0628 -13.7885 -13.7885 -12.3062 -12.3062 -11.2983 -11.2982 -9.7585 -9.7585 -8.2830 -8.2825 -7.7663 -7.7662 -7.4294 -7.4290 -7.2870 -7.2869 -6.6575 -6.6574 -2.7377 -2.7371 -2.5731 -2.5673 -2.3011 -2.2943 -1.9462 -1.9462 -0.5601 -0.5586 -0.1466 -0.1461 0.2981 0.2985 1.2538 1.2550 2.9518 2.9519 3.0274 3.0274 k = 0.5000 0.4348 0.3339 ( 10556 PWs) bands (ev): -27.6973 -27.6973 -26.3735 -26.3735 -25.3521 -25.3521 -24.7824 -24.7824 -21.0495 -21.0495 -20.3456 -20.3455 -18.4095 -18.4095 -17.9405 -17.9405 -16.4215 -16.4215 -16.0617 -16.0617 -13.7851 -13.7851 -12.3071 -12.3071 -11.2728 -11.2728 -9.7596 -9.7596 -8.2669 -8.2665 -7.7672 -7.7670 -7.4298 -7.4294 -7.2910 -7.2909 -6.6422 -6.6421 -2.7382 -2.7376 -2.5755 -2.5701 -2.2900 -2.2836 -1.9476 -1.9475 -0.5603 -0.5588 -0.1500 -0.1496 0.2482 0.2485 1.1925 1.1937 2.8987 2.8987 3.0291 3.0291 k = 0.5000 0.4119 0.3339 ( 10554 PWs) bands (ev): -27.7009 -27.7009 -26.3749 -26.3749 -25.3516 -25.3516 -24.7843 -24.7843 -21.0503 -21.0503 -20.3451 -20.3451 -18.4092 -18.4092 -17.9378 -17.9378 -16.4220 -16.4219 -16.0606 -16.0606 -13.7818 -13.7818 -12.3079 -12.3079 -11.2473 -11.2473 -9.7607 -9.7607 -8.2511 -8.2507 -7.7681 -7.7679 -7.4302 -7.4298 -7.2954 -7.2953 -6.6269 -6.6269 -2.7386 -2.7381 -2.5780 -2.5730 -2.2791 -2.2730 -1.9491 -1.9490 -0.5605 -0.5590 -0.1534 -0.1530 0.2008 0.2011 1.1334 1.1346 2.8481 2.8482 3.0304 3.0304 k = 0.5000 0.3890 0.3339 ( 10552 PWs) bands (ev): -27.7043 -27.7043 -26.3762 -26.3762 -25.3511 -25.3511 -24.7861 -24.7861 -21.0511 -21.0511 -20.3447 -20.3447 -18.4089 -18.4089 -17.9352 -17.9352 -16.4225 -16.4224 -16.0596 -16.0595 -13.7787 -13.7786 -12.3088 -12.3088 -11.2219 -11.2219 -9.7617 -9.7617 -8.2356 -8.2351 -7.7689 -7.7688 -7.4305 -7.4301 -7.3002 -7.3001 -6.6120 -6.6119 -2.7391 -2.7385 -2.5805 -2.5758 -2.2682 -2.2625 -1.9507 -1.9507 -0.5607 -0.5592 -0.1568 -0.1563 0.1558 0.1561 1.0765 1.0777 2.8002 2.8003 3.0310 3.0312 k = 0.5000 0.3661 0.3339 ( 10554 PWs) bands (ev): -27.7077 -27.7077 -26.3776 -26.3776 -25.3506 -25.3506 -24.7878 -24.7878 -21.0519 -21.0519 -20.3443 -20.3443 -18.4086 -18.4086 -17.9327 -17.9326 -16.4229 -16.4229 -16.0585 -16.0585 -13.7756 -13.7755 -12.3096 -12.3096 -11.1967 -11.1967 -9.7627 -9.7626 -8.2204 -8.2200 -7.7697 -7.7696 -7.4309 -7.4305 -7.3052 -7.3051 -6.5973 -6.5973 -2.7395 -2.7389 -2.5830 -2.5786 -2.2576 -2.2522 -1.9525 -1.9525 -0.5609 -0.5595 -0.1600 -0.1596 0.1133 0.1136 1.0221 1.0232 2.7550 2.7550 3.0309 3.0311 k = 0.5000 0.3432 0.3339 ( 10550 PWs) bands (ev): -27.7109 -27.7109 -26.3788 -26.3788 -25.3501 -25.3501 -24.7895 -24.7895 -21.0526 -21.0526 -20.3439 -20.3439 -18.4083 -18.4083 -17.9302 -17.9302 -16.4234 -16.4234 -16.0575 -16.0575 -13.7726 -13.7726 -12.3104 -12.3104 -11.1720 -11.1720 -9.7636 -9.7635 -8.2056 -8.2052 -7.7705 -7.7704 -7.4312 -7.4308 -7.3105 -7.3104 -6.5831 -6.5830 -2.7399 -2.7393 -2.5854 -2.5813 -2.2472 -2.2421 -1.9543 -1.9543 -0.5612 -0.5598 -0.1630 -0.1626 0.0734 0.0737 0.9701 0.9712 2.7124 2.7125 3.0298 3.0301 k = 0.5000 0.3203 0.3339 ( 10546 PWs) bands (ev): -27.7140 -27.7140 -26.3801 -26.3801 -25.3497 -25.3497 -24.7911 -24.7911 -21.0533 -21.0533 -20.3435 -20.3435 -18.4081 -18.4081 -17.9278 -17.9278 -16.4239 -16.4239 -16.0565 -16.0565 -13.7698 -13.7698 -12.3112 -12.3112 -11.1478 -11.1478 -9.7644 -9.7644 -8.1914 -8.1910 -7.7712 -7.7711 -7.4315 -7.4311 -7.3160 -7.3159 -6.5693 -6.5692 -2.7402 -2.7397 -2.5878 -2.5839 -2.2371 -2.2324 -1.9563 -1.9562 -0.5615 -0.5602 -0.1658 -0.1654 0.0360 0.0362 0.9208 0.9218 2.6725 2.6726 3.0274 3.0278 k = 0.5000 0.2975 0.3339 ( 10558 PWs) bands (ev): -27.7170 -27.7170 -26.3813 -26.3813 -25.3493 -25.3493 -24.7927 -24.7927 -21.0540 -21.0540 -20.3431 -20.3431 -18.4079 -18.4079 -17.9256 -17.9256 -16.4244 -16.4243 -16.0557 -16.0556 -13.7672 -13.7671 -12.3119 -12.3119 -11.1244 -11.1243 -9.7651 -9.7651 -8.1778 -8.1774 -7.7719 -7.7718 -7.4318 -7.4314 -7.3217 -7.3216 -6.5561 -6.5560 -2.7406 -2.7401 -2.5900 -2.5865 -2.2274 -2.2230 -1.9582 -1.9582 -0.5619 -0.5606 -0.1684 -0.1680 0.0011 0.0013 0.8741 0.8750 2.6354 2.6354 3.0233 3.0239 k = 0.5000 0.2746 0.3339 ( 10554 PWs) bands (ev): -27.7198 -27.7198 -26.3824 -26.3824 -25.3489 -25.3489 -24.7942 -24.7942 -21.0546 -21.0546 -20.3428 -20.3428 -18.4077 -18.4077 -17.9234 -17.9234 -16.4248 -16.4248 -16.0548 -16.0547 -13.7647 -13.7646 -12.3126 -12.3126 -11.1018 -11.1018 -9.7658 -9.7658 -8.1648 -8.1645 -7.7726 -7.7725 -7.4321 -7.4317 -7.3274 -7.3273 -6.5435 -6.5435 -2.7409 -2.7404 -2.5922 -2.5889 -2.2182 -2.2141 -1.9602 -1.9602 -0.5622 -0.5610 -0.1706 -0.1702 -0.0313 -0.0310 0.8301 0.8311 2.6009 2.6009 3.0173 3.0179 k = 0.5000 0.2517 0.3339 ( 10564 PWs) bands (ev): -27.7225 -27.7225 -26.3834 -26.3834 -25.3486 -25.3486 -24.7956 -24.7956 -21.0552 -21.0552 -20.3425 -20.3425 -18.4075 -18.4075 -17.9214 -17.9214 -16.4252 -16.4252 -16.0539 -16.0539 -13.7624 -13.7623 -12.3132 -12.3132 -11.0803 -11.0803 -9.7665 -9.7664 -8.1526 -8.1523 -7.7732 -7.7731 -7.4323 -7.4320 -7.3331 -7.3330 -6.5316 -6.5316 -2.7411 -2.7407 -2.5942 -2.5913 -2.2094 -2.2057 -1.9622 -1.9622 -0.5626 -0.5614 -0.1726 -0.1722 -0.0610 -0.0608 0.7891 0.7900 2.5691 2.5692 3.0089 3.0097 k = 0.5000 0.2288 0.3339 ( 10564 PWs) bands (ev): -27.7249 -27.7249 -26.3844 -26.3844 -25.3483 -25.3483 -24.7969 -24.7969 -21.0558 -21.0558 -20.3422 -20.3422 -18.4073 -18.4073 -17.9195 -17.9195 -16.4256 -16.4256 -16.0532 -16.0532 -13.7603 -13.7602 -12.3139 -12.3139 -11.0600 -11.0600 -9.7670 -9.7670 -8.1412 -8.1409 -7.7738 -7.7737 -7.4325 -7.4322 -7.3387 -7.3386 -6.5205 -6.5205 -2.7414 -2.7409 -2.5961 -2.5934 -2.2012 -2.1978 -1.9641 -1.9641 -0.5630 -0.5619 -0.1741 -0.1737 -0.0882 -0.0880 0.7510 0.7518 2.5401 2.5402 2.9984 2.9992 k = 0.5000 0.2059 0.3339 ( 10562 PWs) bands (ev): -27.7272 -27.7272 -26.3853 -26.3853 -25.3480 -25.3480 -24.7980 -24.7980 -21.0563 -21.0563 -20.3419 -20.3419 -18.4071 -18.4071 -17.9178 -17.9178 -16.4259 -16.4259 -16.0525 -16.0524 -13.7583 -13.7583 -12.3144 -12.3144 -11.0410 -11.0410 -9.7675 -9.7675 -8.1307 -8.1304 -7.7743 -7.7742 -7.4327 -7.4325 -7.3442 -7.3441 -6.5103 -6.5102 -2.7416 -2.7412 -2.5978 -2.5955 -2.1936 -2.1906 -1.9660 -1.9660 -0.5633 -0.5623 -0.1753 -0.1750 -0.1128 -0.1126 0.7160 0.7168 2.5138 2.5139 2.9861 2.9868 k = 0.5000 0.1831 0.3339 ( 10566 PWs) bands (ev): -27.7292 -27.7292 -26.3861 -26.3861 -25.3477 -25.3477 -24.7991 -24.7991 -21.0568 -21.0568 -20.3416 -20.3416 -18.4070 -18.4070 -17.9162 -17.9162 -16.4263 -16.4263 -16.0518 -16.0518 -13.7565 -13.7565 -12.3149 -12.3149 -11.0236 -11.0236 -9.7680 -9.7680 -8.1211 -8.1208 -7.7748 -7.7747 -7.4329 -7.4327 -7.3493 -7.3493 -6.5009 -6.5009 -2.7418 -2.7414 -2.5994 -2.5973 -2.1867 -2.1840 -1.9678 -1.9678 -0.5637 -0.5628 -0.1762 -0.1759 -0.1348 -0.1347 0.6843 0.6850 2.4903 2.4903 2.9725 2.9732 k = 0.5000 0.1602 0.3339 ( 10570 PWs) bands (ev): -27.7311 -27.7311 -26.3869 -26.3869 -25.3475 -25.3475 -24.8001 -24.8001 -21.0572 -21.0572 -20.3414 -20.3414 -18.4068 -18.4068 -17.9148 -17.9148 -16.4266 -16.4266 -16.0512 -16.0512 -13.7550 -13.7549 -12.3154 -12.3154 -11.0079 -11.0079 -9.7684 -9.7684 -8.1125 -8.1123 -7.7752 -7.7751 -7.4331 -7.4328 -7.3542 -7.3541 -6.4925 -6.4925 -2.7419 -2.7416 -2.6008 -2.5990 -2.1804 -2.1780 -1.9694 -1.9694 -0.5641 -0.5632 -0.1768 -0.1765 -0.1542 -0.1541 0.6559 0.6565 2.4695 2.4695 2.9587 2.9593 k = 0.5000 0.1373 0.3339 ( 10580 PWs) bands (ev): -27.7327 -27.7327 -26.3875 -26.3875 -25.3473 -25.3473 -24.8009 -24.8009 -21.0576 -21.0576 -20.3412 -20.3412 -18.4067 -18.4067 -17.9136 -17.9136 -16.4268 -16.4268 -16.0507 -16.0507 -13.7536 -13.7536 -12.3158 -12.3158 -10.9939 -10.9939 -9.7687 -9.7687 -8.1050 -8.1047 -7.7756 -7.7755 -7.4332 -7.4330 -7.3585 -7.3585 -6.4851 -6.4851 -2.7420 -2.7418 -2.6020 -2.6005 -2.1749 -2.1728 -1.9709 -1.9709 -0.5644 -0.5637 -0.1774 -0.1771 -0.1709 -0.1708 0.6309 0.6314 2.4515 2.4515 2.9454 2.9459 k = 0.5000 0.1144 0.3339 ( 10588 PWs) bands (ev): -27.7340 -27.7340 -26.3881 -26.3881 -25.3471 -25.3471 -24.8017 -24.8017 -21.0579 -21.0579 -20.3411 -20.3411 -18.4067 -18.4067 -17.9125 -17.9125 -16.4271 -16.4271 -16.0503 -16.0503 -13.7524 -13.7524 -12.3161 -12.3161 -10.9819 -10.9819 -9.7690 -9.7690 -8.0985 -8.0983 -7.7759 -7.7758 -7.4333 -7.4331 -7.3624 -7.3624 -6.4788 -6.4788 -2.7421 -2.7419 -2.6031 -2.6018 -2.1701 -2.1684 -1.9722 -1.9722 -0.5647 -0.5641 -0.1856 -0.1855 -0.1770 -0.1768 0.6095 0.6099 2.4362 2.4362 2.9332 2.9336 k = 0.5000 0.0915 0.3339 ( 10578 PWs) bands (ev): -27.7352 -27.7352 -26.3885 -26.3885 -25.3470 -25.3470 -24.8023 -24.8023 -21.0582 -21.0582 -20.3409 -20.3409 -18.4066 -18.4066 -17.9116 -17.9116 -16.4273 -16.4273 -16.0499 -16.0499 -13.7515 -13.7515 -12.3164 -12.3164 -10.9719 -10.9719 -9.7692 -9.7692 -8.0931 -8.0930 -7.7761 -7.7761 -7.4334 -7.4332 -7.3657 -7.3656 -6.4735 -6.4735 -2.7422 -2.7420 -2.6039 -2.6029 -2.1661 -2.1648 -1.9733 -1.9733 -0.5649 -0.5644 -0.1972 -0.1971 -0.1771 -0.1769 0.5918 0.5922 2.4237 2.4237 2.9227 2.9230 k = 0.5000 0.0686 0.3339 ( 10576 PWs) bands (ev): -27.7360 -27.7360 -26.3889 -26.3889 -25.3469 -25.3469 -24.8027 -24.8027 -21.0584 -21.0584 -20.3408 -20.3408 -18.4065 -18.4065 -17.9110 -17.9110 -16.4274 -16.4274 -16.0496 -16.0496 -13.7507 -13.7507 -12.3166 -12.3166 -10.9640 -10.9640 -9.7694 -9.7694 -8.0889 -8.0888 -7.7763 -7.7763 -7.4334 -7.4333 -7.3683 -7.3682 -6.4694 -6.4694 -2.7423 -2.7421 -2.6045 -2.6037 -2.1630 -2.1619 -1.9742 -1.9742 -0.5651 -0.5647 -0.2062 -0.2061 -0.1770 -0.1769 0.5779 0.5782 2.4140 2.4140 2.9142 2.9145 k = 0.5000 0.0458 0.3339 ( 10576 PWs) bands (ev): -27.7367 -27.7367 -26.3891 -26.3891 -25.3468 -25.3468 -24.8031 -24.8031 -21.0585 -21.0585 -20.3407 -20.3407 -18.4065 -18.4065 -17.9104 -17.9104 -16.4275 -16.4275 -16.0494 -16.0494 -13.7502 -13.7502 -12.3168 -12.3168 -10.9584 -10.9584 -9.7695 -9.7695 -8.0859 -8.0858 -7.7765 -7.7764 -7.4335 -7.4334 -7.3702 -7.3701 -6.4665 -6.4665 -2.7423 -2.7422 -2.6049 -2.6044 -2.1607 -2.1600 -1.9749 -1.9749 -0.5652 -0.5649 -0.2127 -0.2126 -0.1769 -0.1768 0.5679 0.5681 2.4070 2.4070 2.9080 2.9082 k = 0.5000 0.0229 0.3339 ( 10580 PWs) bands (ev): -27.7370 -27.7370 -26.3893 -26.3893 -25.3467 -25.3467 -24.8033 -24.8033 -21.0586 -21.0586 -20.3407 -20.3407 -18.4064 -18.4064 -17.9102 -17.9102 -16.4276 -16.4276 -16.0493 -16.0493 -13.7499 -13.7499 -12.3169 -12.3169 -10.9549 -10.9549 -9.7696 -9.7696 -8.0841 -8.0840 -7.7765 -7.7765 -7.4335 -7.4334 -7.3713 -7.3713 -6.4647 -6.4647 -2.7423 -2.7422 -2.6051 -2.6049 -2.1592 -2.1589 -1.9752 -1.9752 -0.5652 -0.5651 -0.2165 -0.2165 -0.1768 -0.1768 0.5619 0.5620 2.4029 2.4029 2.9043 2.9043 k = 0.5000-0.0000 0.3339 ( 10572 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3467 -25.3467 -24.8033 -24.8033 -21.0586 -21.0586 -20.3407 -20.3407 -18.4064 -18.4064 -17.9100 -17.9100 -16.4276 -16.4276 -16.0493 -16.0493 -13.7498 -13.7498 -12.3169 -12.3169 -10.9538 -10.9538 -9.7696 -9.7696 -8.0834 -8.0834 -7.7766 -7.7766 -7.4335 -7.4335 -7.3717 -7.3717 -6.4641 -6.4641 -2.7423 -2.7423 -2.6051 -2.6051 -2.1586 -2.1586 -1.9754 -1.9754 -0.5652 -0.5652 -0.2178 -0.2178 -0.1767 -0.1767 0.5600 0.5600 2.4015 2.4015 2.9030 2.9030 k = 0.5000-0.0000 0.3339 ( 10572 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3467 -25.3467 -24.8033 -24.8033 -21.0586 -21.0586 -20.3407 -20.3407 -18.4064 -18.4064 -17.9100 -17.9100 -16.4276 -16.4276 -16.0493 -16.0493 -13.7498 -13.7498 -12.3169 -12.3169 -10.9538 -10.9538 -9.7696 -9.7696 -8.0834 -8.0834 -7.7766 -7.7766 -7.4335 -7.4335 -7.3717 -7.3717 -6.4641 -6.4641 -2.7423 -2.7423 -2.6051 -2.6051 -2.1586 -2.1586 -1.9754 -1.9754 -0.5652 -0.5652 -0.2178 -0.2178 -0.1767 -0.1767 0.5600 0.5600 2.4015 2.4015 2.9030 2.9030 k = 0.5000-0.0000 0.3117 ( 10574 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3467 -25.3467 -24.8033 -24.8033 -21.0586 -21.0586 -20.3407 -20.3407 -18.4064 -18.4064 -17.9100 -17.9100 -16.4276 -16.4276 -16.0493 -16.0493 -13.7498 -13.7498 -12.3169 -12.3169 -10.9538 -10.9538 -9.7696 -9.7696 -8.0834 -8.0834 -7.7766 -7.7766 -7.4335 -7.4335 -7.3717 -7.3717 -6.4641 -6.4641 -2.7423 -2.7423 -2.6051 -2.6051 -2.1586 -2.1586 -1.9754 -1.9754 -0.5653 -0.5653 -0.2177 -0.2177 -0.1767 -0.1767 0.5598 0.5598 2.4016 2.4016 2.9019 2.9021 k = 0.5000-0.0000 0.2894 ( 10590 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3467 -25.3467 -24.8034 -24.8034 -21.0586 -21.0586 -20.3407 -20.3407 -18.4064 -18.4064 -17.9101 -17.9101 -16.4276 -16.4276 -16.0493 -16.0493 -13.7498 -13.7498 -12.3169 -12.3169 -10.9538 -10.9538 -9.7696 -9.7696 -8.0834 -8.0834 -7.7766 -7.7766 -7.4335 -7.4335 -7.3717 -7.3717 -6.4641 -6.4641 -2.7422 -2.7422 -2.6051 -2.6051 -2.1586 -2.1586 -1.9754 -1.9754 -0.5655 -0.5655 -0.2174 -0.2174 -0.1767 -0.1767 0.5594 0.5594 2.4021 2.4021 2.8990 2.8993 k = 0.5000-0.0000 0.2672 ( 10598 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3467 -25.3467 -24.8034 -24.8034 -21.0586 -21.0586 -20.3407 -20.3407 -18.4064 -18.4064 -17.9101 -17.9101 -16.4276 -16.4276 -16.0493 -16.0493 -13.7498 -13.7498 -12.3169 -12.3169 -10.9538 -10.9538 -9.7697 -9.7697 -8.0834 -8.0834 -7.7766 -7.7766 -7.4336 -7.4335 -7.3716 -7.3716 -6.4641 -6.4641 -2.7422 -2.7422 -2.6051 -2.6051 -2.1586 -2.1586 -1.9755 -1.9755 -0.5659 -0.5659 -0.2169 -0.2168 -0.1766 -0.1766 0.5587 0.5587 2.4028 2.4028 2.8946 2.8950 k = 0.5000-0.0000 0.2449 ( 10594 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3467 -25.3467 -24.8034 -24.8034 -21.0586 -21.0586 -20.3407 -20.3407 -18.4064 -18.4064 -17.9101 -17.9101 -16.4276 -16.4276 -16.0493 -16.0493 -13.7498 -13.7498 -12.3169 -12.3169 -10.9537 -10.9537 -9.7697 -9.7697 -8.0834 -8.0834 -7.7766 -7.7766 -7.4336 -7.4336 -7.3716 -7.3715 -6.4641 -6.4641 -2.7421 -2.7421 -2.6051 -2.6051 -2.1586 -2.1586 -1.9755 -1.9755 -0.5665 -0.5664 -0.2162 -0.2161 -0.1765 -0.1765 0.5577 0.5577 2.4038 2.4039 2.8892 2.8897 k = 0.5000-0.0000 0.2226 ( 10592 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3467 -25.3467 -24.8034 -24.8034 -21.0586 -21.0586 -20.3407 -20.3407 -18.4064 -18.4064 -17.9101 -17.9101 -16.4276 -16.4276 -16.0493 -16.0493 -13.7498 -13.7498 -12.3169 -12.3169 -10.9537 -10.9537 -9.7698 -9.7698 -8.0833 -8.0833 -7.7766 -7.7766 -7.4337 -7.4337 -7.3715 -7.3714 -6.4641 -6.4641 -2.7420 -2.7420 -2.6051 -2.6051 -2.1586 -2.1586 -1.9756 -1.9756 -0.5671 -0.5671 -0.2153 -0.2152 -0.1763 -0.1763 0.5566 0.5566 2.4051 2.4051 2.8833 2.8839 k = 0.5000-0.0000 0.2004 ( 10598 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3467 -25.3467 -24.8034 -24.8034 -21.0586 -21.0586 -20.3407 -20.3407 -18.4064 -18.4064 -17.9101 -17.9101 -16.4276 -16.4276 -16.0493 -16.0493 -13.7498 -13.7498 -12.3169 -12.3169 -10.9537 -10.9537 -9.7698 -9.7698 -8.0833 -8.0833 -7.7766 -7.7766 -7.4338 -7.4337 -7.3714 -7.3713 -6.4641 -6.4641 -2.7419 -2.7419 -2.6050 -2.6050 -2.1587 -2.1586 -1.9757 -1.9757 -0.5678 -0.5678 -0.2144 -0.2143 -0.1762 -0.1762 0.5553 0.5553 2.4064 2.4065 2.8773 2.8779 k = 0.5000-0.0000 0.1781 ( 10596 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3467 -25.3467 -24.8034 -24.8034 -21.0586 -21.0586 -20.3407 -20.3407 -18.4064 -18.4064 -17.9101 -17.9101 -16.4276 -16.4276 -16.0493 -16.0493 -13.7498 -13.7498 -12.3169 -12.3169 -10.9537 -10.9537 -9.7699 -9.7699 -8.0833 -8.0833 -7.7766 -7.7766 -7.4339 -7.4338 -7.3712 -7.3712 -6.4641 -6.4641 -2.7417 -2.7417 -2.6050 -2.6050 -2.1587 -2.1587 -1.9758 -1.9758 -0.5686 -0.5685 -0.2133 -0.2133 -0.1760 -0.1760 0.5539 0.5539 2.4079 2.4079 2.8715 2.8721 k = 0.5000-0.0000 0.1558 ( 10598 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3467 -25.3467 -24.8034 -24.8034 -21.0586 -21.0586 -20.3407 -20.3407 -18.4064 -18.4064 -17.9101 -17.9101 -16.4276 -16.4276 -16.0493 -16.0493 -13.7498 -13.7498 -12.3169 -12.3169 -10.9536 -10.9536 -9.7700 -9.7700 -8.0832 -8.0832 -7.7766 -7.7766 -7.4340 -7.4339 -7.3711 -7.3711 -6.4641 -6.4641 -2.7416 -2.7416 -2.6050 -2.6050 -2.1587 -2.1587 -1.9758 -1.9758 -0.5694 -0.5693 -0.2123 -0.2122 -0.1759 -0.1759 0.5525 0.5525 2.4095 2.4095 2.8662 2.8667 k = 0.5000-0.0000 0.1336 ( 10596 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3467 -25.3467 -24.8034 -24.8034 -21.0586 -21.0586 -20.3407 -20.3407 -18.4064 -18.4064 -17.9101 -17.9101 -16.4276 -16.4276 -16.0493 -16.0493 -13.7497 -13.7497 -12.3169 -12.3169 -10.9536 -10.9536 -9.7701 -9.7701 -8.0832 -8.0832 -7.7766 -7.7766 -7.4340 -7.4340 -7.3710 -7.3710 -6.4641 -6.4641 -2.7415 -2.7415 -2.6050 -2.6050 -2.1587 -2.1587 -1.9759 -1.9759 -0.5701 -0.5701 -0.2113 -0.2112 -0.1757 -0.1757 0.5511 0.5511 2.4110 2.4110 2.8613 2.8618 k = 0.5000-0.0000 0.1113 ( 10584 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3467 -25.3467 -24.8034 -24.8034 -21.0586 -21.0586 -20.3407 -20.3407 -18.4064 -18.4064 -17.9101 -17.9101 -16.4276 -16.4276 -16.0493 -16.0493 -13.7497 -13.7497 -12.3169 -12.3169 -10.9536 -10.9536 -9.7701 -9.7701 -8.0832 -8.0832 -7.7766 -7.7766 -7.4341 -7.4341 -7.3709 -7.3709 -6.4641 -6.4641 -2.7413 -2.7413 -2.6050 -2.6050 -2.1587 -2.1587 -1.9760 -1.9760 -0.5708 -0.5707 -0.2103 -0.2103 -0.1755 -0.1755 0.5498 0.5498 2.4124 2.4124 2.8572 2.8576 k = 0.5000-0.0000 0.0891 ( 10586 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3467 -25.3467 -24.8033 -24.8033 -21.0586 -21.0586 -20.3407 -20.3407 -18.4064 -18.4064 -17.9101 -17.9101 -16.4276 -16.4276 -16.0493 -16.0493 -13.7497 -13.7497 -12.3169 -12.3169 -10.9535 -10.9535 -9.7702 -9.7702 -8.0831 -8.0831 -7.7766 -7.7766 -7.4342 -7.4342 -7.3708 -7.3708 -6.4641 -6.4641 -2.7412 -2.7412 -2.6050 -2.6050 -2.1587 -2.1587 -1.9761 -1.9761 -0.5714 -0.5714 -0.2095 -0.2094 -0.1754 -0.1754 0.5487 0.5487 2.4137 2.4137 2.8537 2.8541 k = 0.5000-0.0000 0.0668 ( 10588 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3467 -25.3467 -24.8033 -24.8033 -21.0586 -21.0586 -20.3407 -20.3407 -18.4064 -18.4064 -17.9102 -17.9102 -16.4276 -16.4276 -16.0493 -16.0493 -13.7497 -13.7497 -12.3169 -12.3169 -10.9535 -10.9535 -9.7703 -9.7703 -8.0831 -8.0831 -7.7766 -7.7766 -7.4343 -7.4342 -7.3708 -7.3707 -6.4641 -6.4641 -2.7411 -2.7411 -2.6050 -2.6050 -2.1587 -2.1587 -1.9761 -1.9761 -0.5719 -0.5719 -0.2088 -0.2087 -0.1753 -0.1753 0.5477 0.5477 2.4147 2.4147 2.8510 2.8513 k = 0.5000-0.0000 0.0445 ( 10578 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3467 -25.3467 -24.8033 -24.8033 -21.0586 -21.0586 -20.3407 -20.3407 -18.4064 -18.4064 -17.9101 -17.9101 -16.4276 -16.4276 -16.0493 -16.0493 -13.7497 -13.7497 -12.3169 -12.3169 -10.9535 -10.9535 -9.7703 -9.7703 -8.0831 -8.0831 -7.7766 -7.7766 -7.4343 -7.4343 -7.3707 -7.3707 -6.4641 -6.4641 -2.7411 -2.7411 -2.6049 -2.6049 -2.1587 -2.1587 -1.9762 -1.9762 -0.5723 -0.5723 -0.2083 -0.2082 -0.1752 -0.1752 0.5470 0.5470 2.4155 2.4155 2.8491 2.8492 k = 0.5000-0.0000 0.0223 ( 10582 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3467 -25.3467 -24.8033 -24.8033 -21.0586 -21.0586 -20.3407 -20.3407 -18.4064 -18.4064 -17.9102 -17.9102 -16.4276 -16.4276 -16.0493 -16.0493 -13.7497 -13.7497 -12.3169 -12.3169 -10.9535 -10.9535 -9.7703 -9.7703 -8.0831 -8.0831 -7.7766 -7.7766 -7.4343 -7.4343 -7.3707 -7.3707 -6.4641 -6.4641 -2.7410 -2.7410 -2.6049 -2.6049 -2.1588 -2.1587 -1.9762 -1.9762 -0.5725 -0.5725 -0.2079 -0.2079 -0.1752 -0.1751 0.5466 0.5466 2.4160 2.4160 2.8479 2.8480 k = 0.5000-0.0000-0.0000 ( 10582 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3467 -25.3467 -24.8033 -24.8033 -21.0586 -21.0586 -20.3407 -20.3407 -18.4064 -18.4064 -17.9102 -17.9102 -16.4276 -16.4276 -16.0493 -16.0493 -13.7497 -13.7497 -12.3169 -12.3169 -10.9535 -10.9535 -9.7703 -9.7703 -8.0831 -8.0831 -7.7766 -7.7766 -7.4343 -7.4343 -7.3706 -7.3706 -6.4641 -6.4641 -2.7410 -2.7410 -2.6049 -2.6049 -2.1587 -2.1587 -1.9762 -1.9762 -0.5726 -0.5726 -0.2078 -0.2078 -0.1751 -0.1751 0.5464 0.5464 2.4162 2.4162 2.8476 2.8476 k = 0.0000 0.0000 0.3339 ( 10576 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3470 -25.3470 -24.8025 -24.8025 -21.0585 -21.0585 -20.3407 -20.3407 -18.4061 -18.4061 -17.9102 -17.9102 -16.4362 -16.4362 -16.0473 -16.0473 -13.7502 -13.7502 -12.3015 -12.3015 -10.9544 -10.9544 -9.7740 -9.7740 -8.0837 -8.0837 -7.7694 -7.7694 -7.4366 -7.4366 -7.3732 -7.3732 -6.4571 -6.4571 -2.7495 -2.7495 -2.5867 -2.5867 -2.1509 -2.1509 -1.9770 -1.9770 -0.6453 -0.6453 -0.5579 -0.5579 -0.1905 -0.1905 1.7636 1.7636 1.8225 1.8225 2.4385 2.4385 k = 0.0227-0.0000 0.3339 ( 10580 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3470 -25.3470 -24.8025 -24.8025 -21.0585 -21.0585 -20.3407 -20.3407 -18.4061 -18.4061 -17.9102 -17.9102 -16.4362 -16.4362 -16.0473 -16.0473 -13.7502 -13.7502 -12.3015 -12.3015 -10.9544 -10.9544 -9.7739 -9.7739 -8.0837 -8.0837 -7.7694 -7.7694 -7.4366 -7.4366 -7.3732 -7.3732 -6.4571 -6.4571 -2.7495 -2.7494 -2.5868 -2.5867 -2.1510 -2.1510 -1.9770 -1.9770 -0.6439 -0.6438 -0.5579 -0.5578 -0.1904 -0.1904 1.7358 1.7364 1.8423 1.8431 2.4468 2.4470 k = 0.0455-0.0000 0.3339 ( 10578 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3470 -25.3470 -24.8025 -24.8025 -21.0585 -21.0585 -20.3407 -20.3407 -18.4061 -18.4061 -17.9102 -17.9102 -16.4361 -16.4361 -16.0474 -16.0474 -13.7502 -13.7502 -12.3018 -12.3018 -10.9544 -10.9544 -9.7739 -9.7739 -8.0837 -8.0837 -7.7695 -7.7695 -7.4365 -7.4365 -7.3731 -7.3731 -6.4572 -6.4572 -2.7494 -2.7493 -2.5871 -2.5870 -2.1511 -2.1511 -1.9770 -1.9770 -0.6398 -0.6397 -0.5578 -0.5578 -0.1902 -0.1902 1.6848 1.6854 1.8723 1.8731 2.4707 2.4711 k = 0.0682-0.0000 0.3339 ( 10574 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3469 -25.3469 -24.8025 -24.8025 -21.0585 -21.0585 -20.3407 -20.3407 -18.4061 -18.4061 -17.9102 -17.9102 -16.4358 -16.4358 -16.0474 -16.0474 -13.7502 -13.7502 -12.3022 -12.3022 -10.9544 -10.9544 -9.7738 -9.7738 -8.0837 -8.0837 -7.7697 -7.7697 -7.4365 -7.4364 -7.3731 -7.3731 -6.4574 -6.4574 -2.7493 -2.7491 -2.5876 -2.5874 -2.1513 -2.1513 -1.9769 -1.9769 -0.6329 -0.6328 -0.5577 -0.5576 -0.1898 -0.1898 1.6254 1.6259 1.8997 1.9005 2.5078 2.5082 k = 0.0909-0.0000 0.3339 ( 10576 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3469 -25.3469 -24.8025 -24.8025 -21.0585 -21.0585 -20.3407 -20.3407 -18.4062 -18.4062 -17.9101 -17.9101 -16.4356 -16.4355 -16.0475 -16.0475 -13.7502 -13.7502 -12.3027 -12.3027 -10.9544 -10.9544 -9.7736 -9.7736 -8.0837 -8.0837 -7.7700 -7.7699 -7.4364 -7.4363 -7.3731 -7.3731 -6.4576 -6.4576 -2.7491 -2.7488 -2.5883 -2.5880 -2.1516 -2.1516 -1.9769 -1.9769 -0.6235 -0.6233 -0.5575 -0.5573 -0.1893 -0.1893 1.5606 1.5611 1.9244 1.9252 2.5546 2.5551 k = 0.1136-0.0000 0.3339 ( 10578 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3469 -25.3469 -24.8026 -24.8026 -21.0585 -21.0585 -20.3407 -20.3407 -18.4062 -18.4062 -17.9102 -17.9102 -16.4352 -16.4351 -16.0476 -16.0476 -13.7501 -13.7501 -12.3034 -12.3034 -10.9544 -10.9544 -9.7734 -9.7734 -8.0837 -8.0837 -7.7703 -7.7702 -7.4362 -7.4362 -7.3730 -7.3730 -6.4579 -6.4579 -2.7488 -2.7485 -2.5891 -2.5887 -2.1519 -2.1519 -1.9768 -1.9768 -0.6117 -0.6114 -0.5570 -0.5568 -0.1887 -0.1887 1.4922 1.4927 1.9477 1.9484 2.6080 2.6086 k = 0.1364-0.0000 0.3339 ( 10578 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3469 -25.3469 -24.8026 -24.8026 -21.0586 -21.0586 -20.3407 -20.3407 -18.4062 -18.4062 -17.9101 -17.9101 -16.4348 -16.4347 -16.0477 -16.0476 -13.7501 -13.7501 -12.3041 -12.3041 -10.9543 -10.9543 -9.7732 -9.7732 -8.0836 -8.0836 -7.7706 -7.7706 -7.4361 -7.4360 -7.3729 -7.3729 -6.4583 -6.4583 -2.7485 -2.7481 -2.5900 -2.5896 -2.1523 -2.1523 -1.9767 -1.9767 -0.5979 -0.5976 -0.5558 -0.5555 -0.1880 -0.1880 1.4214 1.4220 1.9707 1.9713 2.6653 2.6659 k = 0.1591-0.0000 0.3339 ( 10574 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3469 -25.3469 -24.8027 -24.8027 -21.0586 -21.0586 -20.3407 -20.3407 -18.4063 -18.4063 -17.9101 -17.9101 -16.4343 -16.4342 -16.0478 -16.0478 -13.7501 -13.7501 -12.3050 -12.3050 -10.9543 -10.9543 -9.7730 -9.7730 -8.0836 -8.0836 -7.7711 -7.7710 -7.4359 -7.4358 -7.3728 -7.3728 -6.4587 -6.4587 -2.7481 -2.7476 -2.5911 -2.5906 -2.1528 -2.1527 -1.9766 -1.9766 -0.5836 -0.5831 -0.5527 -0.5522 -0.1872 -0.1871 1.3493 1.3499 1.9941 1.9947 2.7241 2.7247 k = 0.1818-0.0000 0.3339 ( 10562 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3469 -25.3469 -24.8027 -24.8027 -21.0586 -21.0586 -20.3407 -20.3407 -18.4063 -18.4063 -17.9101 -17.9101 -16.4337 -16.4337 -16.0479 -16.0479 -13.7500 -13.7500 -12.3060 -12.3060 -10.9543 -10.9542 -9.7727 -9.7727 -8.0836 -8.0836 -7.7715 -7.7714 -7.4357 -7.4356 -7.3727 -7.3727 -6.4591 -6.4591 -2.7477 -2.7472 -2.5923 -2.5917 -2.1532 -2.1532 -1.9765 -1.9765 -0.5726 -0.5720 -0.5439 -0.5432 -0.1863 -0.1862 1.2767 1.2773 2.0185 2.0191 2.7826 2.7832 k = 0.2045-0.0000 0.3339 ( 10570 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3469 -25.3469 -24.8028 -24.8028 -21.0586 -21.0586 -20.3407 -20.3407 -18.4063 -18.4063 -17.9101 -17.9101 -16.4332 -16.4331 -16.0481 -16.0480 -13.7500 -13.7500 -12.3070 -12.3070 -10.9542 -10.9542 -9.7724 -9.7724 -8.0836 -8.0836 -7.7720 -7.7719 -7.4355 -7.4354 -7.3726 -7.3726 -6.4596 -6.4596 -2.7472 -2.7467 -2.5935 -2.5930 -2.1538 -2.1537 -1.9764 -1.9764 -0.5674 -0.5670 -0.5267 -0.5261 -0.1853 -0.1852 1.2041 1.2047 2.0444 2.0448 2.8391 2.8397 k = 0.2273-0.0000 0.3339 ( 10576 PWs) bands (ev): -27.7373 -27.7373 -26.3893 -26.3893 -25.3468 -25.3468 -24.8029 -24.8029 -21.0586 -21.0586 -20.3407 -20.3407 -18.4063 -18.4063 -17.9101 -17.9101 -16.4326 -16.4325 -16.0482 -16.0482 -13.7500 -13.7500 -12.3081 -12.3081 -10.9542 -10.9542 -9.7721 -9.7721 -8.0836 -8.0836 -7.7725 -7.7724 -7.4353 -7.4352 -7.3725 -7.3725 -6.4601 -6.4601 -2.7467 -2.7461 -2.5948 -2.5942 -2.1543 -2.1543 -1.9763 -1.9763 -0.5655 -0.5652 -0.5041 -0.5035 -0.1843 -0.1842 1.1323 1.1328 2.0717 2.0721 2.8920 2.8926 k = 0.2500-0.0000 0.3339 ( 10578 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3468 -25.3468 -24.8029 -24.8029 -21.0586 -21.0586 -20.3407 -20.3407 -18.4063 -18.4063 -17.9101 -17.9101 -16.4320 -16.4319 -16.0484 -16.0483 -13.7500 -13.7500 -12.3092 -12.3092 -10.9541 -10.9541 -9.7718 -9.7718 -8.0836 -8.0836 -7.7730 -7.7729 -7.4351 -7.4350 -7.3724 -7.3724 -6.4606 -6.4606 -2.7462 -2.7456 -2.5961 -2.5955 -2.1549 -2.1548 -1.9762 -1.9762 -0.5648 -0.5646 -0.4785 -0.4779 -0.1833 -0.1832 1.0615 1.0622 2.1007 2.1010 2.9400 2.9406 k = 0.2727-0.0000 0.3339 ( 10578 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3468 -25.3468 -24.8030 -24.8030 -21.0586 -21.0586 -20.3407 -20.3407 -18.4063 -18.4063 -17.9101 -17.9101 -16.4313 -16.4313 -16.0485 -16.0485 -13.7500 -13.7500 -12.3103 -12.3103 -10.9541 -10.9541 -9.7715 -9.7715 -8.0835 -8.0835 -7.7735 -7.7735 -7.4348 -7.4348 -7.3723 -7.3723 -6.4611 -6.4611 -2.7457 -2.7451 -2.5974 -2.5968 -2.1554 -2.1554 -1.9761 -1.9760 -0.5645 -0.5643 -0.4508 -0.4503 -0.1823 -0.1822 0.9925 0.9931 2.1312 2.1315 2.9820 2.9825 k = 0.2955-0.0000 0.3339 ( 10574 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3468 -25.3468 -24.8030 -24.8030 -21.0586 -21.0586 -20.3407 -20.3407 -18.4063 -18.4063 -17.9101 -17.9101 -16.4307 -16.4307 -16.0486 -16.0486 -13.7499 -13.7499 -12.3114 -12.3114 -10.9540 -10.9540 -9.7712 -9.7712 -8.0835 -8.0835 -7.7740 -7.7740 -7.4346 -7.4345 -7.3722 -7.3722 -6.4616 -6.4616 -2.7452 -2.7446 -2.5987 -2.5981 -2.1559 -2.1559 -1.9759 -1.9759 -0.5645 -0.5643 -0.4216 -0.4211 -0.1813 -0.1812 0.9257 0.9263 2.1630 2.1633 3.0172 3.0177 k = 0.3182-0.0000 0.3339 ( 10578 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3468 -25.3468 -24.8031 -24.8031 -21.0586 -21.0586 -20.3407 -20.3407 -18.4064 -18.4064 -17.9101 -17.9101 -16.4302 -16.4301 -16.0488 -16.0487 -13.7499 -13.7499 -12.3124 -12.3124 -10.9540 -10.9540 -9.7709 -9.7709 -8.0835 -8.0835 -7.7745 -7.7744 -7.4344 -7.4343 -7.3721 -7.3721 -6.4621 -6.4620 -2.7447 -2.7441 -2.5999 -2.5994 -2.1564 -2.1564 -1.9758 -1.9758 -0.5645 -0.5644 -0.3914 -0.3909 -0.1804 -0.1802 0.8617 0.8623 2.1961 2.1963 3.0456 3.0460 k = 0.3409-0.0000 0.3339 ( 10580 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3468 -25.3468 -24.8032 -24.8032 -21.0586 -21.0586 -20.3407 -20.3407 -18.4064 -18.4064 -17.9101 -17.9101 -16.4296 -16.4296 -16.0489 -16.0489 -13.7499 -13.7499 -12.3134 -12.3134 -10.9539 -10.9539 -9.7706 -9.7706 -8.0835 -8.0835 -7.7750 -7.7749 -7.4342 -7.4341 -7.3720 -7.3720 -6.4625 -6.4625 -2.7442 -2.7437 -2.6011 -2.6006 -2.1569 -2.1569 -1.9757 -1.9757 -0.5646 -0.5645 -0.3609 -0.3603 -0.1796 -0.1794 0.8011 0.8017 2.2299 2.2301 3.0676 3.0680 k = 0.3636-0.0000 0.3339 ( 10584 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3468 -25.3468 -24.8032 -24.8032 -21.0586 -21.0586 -20.3407 -20.3407 -18.4064 -18.4064 -17.9101 -17.9101 -16.4291 -16.4291 -16.0491 -16.0490 -13.7499 -13.7499 -12.3143 -12.3143 -10.9539 -10.9539 -9.7703 -9.7703 -8.0835 -8.0835 -7.7754 -7.7753 -7.4340 -7.4340 -7.3720 -7.3720 -6.4629 -6.4629 -2.7438 -2.7433 -2.6021 -2.6016 -2.1573 -2.1573 -1.9756 -1.9756 -0.5647 -0.5647 -0.3306 -0.3301 -0.1788 -0.1786 0.7447 0.7453 2.2639 2.2641 3.0806 3.0818 k = 0.3864-0.0000 0.3339 ( 10584 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3468 -25.3468 -24.8033 -24.8033 -21.0586 -21.0586 -20.3407 -20.3407 -18.4064 -18.4064 -17.9101 -17.9101 -16.4287 -16.4286 -16.0491 -16.0491 -13.7498 -13.7498 -12.3150 -12.3150 -10.9539 -10.9539 -9.7701 -9.7701 -8.0835 -8.0835 -7.7757 -7.7757 -7.4339 -7.4338 -7.3719 -7.3719 -6.4633 -6.4633 -2.7434 -2.7430 -2.6030 -2.6026 -2.1577 -2.1577 -1.9756 -1.9756 -0.5649 -0.5648 -0.3016 -0.3011 -0.1781 -0.1779 0.6935 0.6941 2.2973 2.2975 3.0429 3.0433 k = 0.4091-0.0000 0.3339 ( 10582 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3467 -25.3467 -24.8033 -24.8033 -21.0586 -21.0586 -20.3407 -20.3407 -18.4064 -18.4064 -17.9101 -17.9101 -16.4283 -16.4283 -16.0492 -16.0492 -13.7498 -13.7498 -12.3157 -12.3157 -10.9538 -10.9538 -9.7699 -9.7699 -8.0834 -8.0834 -7.7760 -7.7760 -7.4337 -7.4337 -7.3718 -7.3718 -6.4636 -6.4635 -2.7430 -2.7427 -2.6038 -2.6034 -2.1580 -2.1580 -1.9755 -1.9755 -0.5650 -0.5649 -0.2748 -0.2744 -0.1776 -0.1773 0.6487 0.6491 2.3291 2.3292 2.9988 2.9991 k = 0.4318-0.0000 0.3339 ( 10588 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3467 -25.3467 -24.8033 -24.8033 -21.0586 -21.0586 -20.3407 -20.3407 -18.4064 -18.4064 -17.9101 -17.9101 -16.4280 -16.4280 -16.0493 -16.0492 -13.7498 -13.7498 -12.3162 -12.3162 -10.9538 -10.9538 -9.7698 -9.7698 -8.0834 -8.0834 -7.7763 -7.7762 -7.4336 -7.4336 -7.3718 -7.3718 -6.4638 -6.4638 -2.7427 -2.7425 -2.6044 -2.6041 -2.1583 -2.1582 -1.9754 -1.9754 -0.5651 -0.5650 -0.2517 -0.2513 -0.1772 -0.1769 0.6115 0.6118 2.3576 2.3577 2.9602 2.9604 k = 0.4545-0.0000 0.3339 ( 10574 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3467 -25.3467 -24.8033 -24.8033 -21.0586 -21.0586 -20.3407 -20.3407 -18.4064 -18.4064 -17.9101 -17.9100 -16.4278 -16.4277 -16.0493 -16.0492 -13.7498 -13.7498 -12.3166 -12.3166 -10.9538 -10.9538 -9.7697 -9.7697 -8.0834 -8.0834 -7.7764 -7.7764 -7.4335 -7.4335 -7.3717 -7.3717 -6.4640 -6.4640 -2.7425 -2.7423 -2.6048 -2.6046 -2.1584 -2.1584 -1.9754 -1.9754 -0.5651 -0.5651 -0.2336 -0.2332 -0.1770 -0.1767 0.5834 0.5837 2.3807 2.3808 2.9297 2.9298 k = 0.4773-0.0000 0.3339 ( 10578 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3467 -25.3467 -24.8033 -24.8033 -21.0586 -21.0586 -20.3407 -20.3407 -18.4064 -18.4064 -17.9101 -17.9101 -16.4276 -16.4276 -16.0493 -16.0493 -13.7498 -13.7498 -12.3168 -12.3168 -10.9538 -10.9538 -9.7696 -9.7696 -8.0834 -8.0834 -7.7765 -7.7765 -7.4335 -7.4335 -7.3717 -7.3717 -6.4641 -6.4641 -2.7424 -2.7423 -2.6050 -2.6050 -2.1586 -2.1585 -1.9754 -1.9754 -0.5652 -0.5652 -0.2219 -0.2217 -0.1769 -0.1767 0.5659 0.5660 2.3961 2.3961 2.9099 2.9100 k = 0.5000-0.0000 0.3339 ( 10572 PWs) bands (ev): -27.7372 -27.7372 -26.3893 -26.3893 -25.3467 -25.3467 -24.8033 -24.8033 -21.0586 -21.0586 -20.3407 -20.3407 -18.4064 -18.4064 -17.9100 -17.9100 -16.4276 -16.4276 -16.0493 -16.0493 -13.7498 -13.7498 -12.3169 -12.3169 -10.9538 -10.9538 -9.7696 -9.7696 -8.0834 -8.0834 -7.7766 -7.7766 -7.4335 -7.4335 -7.3717 -7.3717 -6.4641 -6.4641 -2.7423 -2.7423 -2.6051 -2.6051 -2.1586 -2.1586 -1.9754 -1.9754 -0.5652 -0.5652 -0.2178 -0.2178 -0.1767 -0.1767 0.5600 0.5600 2.4015 2.4015 2.9030 2.9030 Writing output data file H6CN4O3.save init_run : 1.04s CPU 0.66s WALL ( 1 calls) electrons : 448.56s CPU 353.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) potinit : 0.22s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 448.56s CPU 353.47s WALL ( 1 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.03s CPU 0.01s WALL ( 1 calls) newd : 0.04s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.37s WALL ( 225 calls) cegterg : 382.22s CPU 317.26s WALL ( 316 calls) Called by sum_band: Called by *egterg: h_psi : 288.86s CPU 201.69s WALL ( 5136 calls) s_psi : 3.33s CPU 2.70s WALL ( 5136 calls) g_psi : 0.24s CPU 0.23s WALL ( 4595 calls) cdiaghg : 119.94s CPU 115.92s WALL ( 4820 calls) cegterg:over : 12.69s CPU 12.30s WALL ( 4595 calls) cegterg:upda : 8.74s CPU 8.14s WALL ( 4595 calls) cegterg:last : 3.93s CPU 3.97s WALL ( 772 calls) cdiaghg:chol : 4.34s CPU 4.29s WALL ( 4820 calls) cdiaghg:inve : 3.06s CPU 3.00s WALL ( 4820 calls) cdiaghg:para : 7.86s CPU 7.66s WALL ( 9640 calls) Called by h_psi: h_psi:vloc : 277.53s CPU 192.54s WALL ( 5136 calls) h_psi:vnl : 11.00s CPU 8.90s WALL ( 5136 calls) add_vuspsi : 4.56s CPU 3.53s WALL ( 5136 calls) General routines calbec : 6.41s CPU 5.35s WALL ( 5136 calls) fft : 0.10s CPU 0.05s WALL ( 19 calls) ffts : 0.03s CPU 0.02s WALL ( 4 calls) fftw : 271.48s CPU 187.73s WALL ( 625236 calls) interpolate : 0.05s CPU 0.02s WALL ( 4 calls) davcio : 0.29s CPU 0.81s WALL ( 450 calls) Parallel routines fft_scatter : 158.32s CPU 126.12s WALL ( 625259 calls) PWSCF : 8m11.45s CPU 6m49.08s WALL This run was terminated on: 22:28:39 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=