Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:16:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 293 109 32 12018 2705 440 Max 294 110 33 12021 2738 442 Sum 10575 3939 1165 432701 98105 15863 bravais-lattice index = 14 lattice parameter (alat) = 12.9550 a.u. unit-cell volume = 996.8563 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.954971 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.814114 celldm(5)= -0.600225 celldm(6)= 0.414339 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.414339 0.910123 0.000000 ) a(3) = ( -0.600225 -0.621254 0.503759 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.455256 0.630054 ) b(2) = ( 0.000000 1.098753 1.355021 ) b(3) = ( 0.000000 0.000000 1.985074 ) PseudoPot. # 1 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. # 2 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Be 4.00 9.01220 Be( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops., with 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 inversion 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_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 141 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035714 k( 2) = ( 0.0000000 0.0000000 0.2481343), wk = 0.0071429 k( 3) = ( 0.0000000 0.0000000 0.4962686), wk = 0.0071429 k( 4) = ( 0.0000000 0.0000000 0.7444028), wk = 0.0071429 k( 5) = ( 0.0000000 0.0000000 -0.9925371), wk = 0.0035714 k( 6) = ( 0.0000000 0.1569647 0.1935744), wk = 0.0071429 k( 7) = ( 0.0000000 0.1569647 0.4417087), wk = 0.0071429 k( 8) = ( 0.0000000 0.1569647 0.6898429), wk = 0.0071429 k( 9) = ( 0.0000000 0.1569647 0.9379772), wk = 0.0071429 k( 10) = ( 0.0000000 0.1569647 -0.7989627), wk = 0.0071429 k( 11) = ( 0.0000000 0.1569647 -0.5508285), wk = 0.0071429 k( 12) = ( 0.0000000 0.1569647 -0.3026942), wk = 0.0071429 k( 13) = ( 0.0000000 0.1569647 -0.0545599), wk = 0.0071429 k( 14) = ( 0.0000000 0.3139294 0.3871487), wk = 0.0071429 k( 15) = ( 0.0000000 0.3139294 0.6352830), wk = 0.0071429 k( 16) = ( 0.0000000 0.3139294 0.8834173), wk = 0.0071429 k( 17) = ( 0.0000000 0.3139294 1.1315516), wk = 0.0071429 k( 18) = ( 0.0000000 0.3139294 -0.6053884), wk = 0.0071429 k( 19) = ( 0.0000000 0.3139294 -0.3572541), wk = 0.0071429 k( 20) = ( 0.0000000 0.3139294 -0.1091198), wk = 0.0071429 k( 21) = ( 0.0000000 0.3139294 0.1390145), wk = 0.0071429 k( 22) = ( 0.0000000 0.4708941 0.5807231), wk = 0.0071429 k( 23) = ( 0.0000000 0.4708941 0.8288574), wk = 0.0071429 k( 24) = ( 0.0000000 0.4708941 1.0769917), wk = 0.0071429 k( 25) = ( 0.0000000 0.4708941 1.3251260), wk = 0.0071429 k( 26) = ( 0.0000000 0.4708941 -0.4118140), wk = 0.0071429 k( 27) = ( 0.0000000 0.4708941 -0.1636797), wk = 0.0071429 k( 28) = ( 0.0000000 0.4708941 0.0844546), wk = 0.0071429 k( 29) = ( 0.0000000 0.4708941 0.3325888), wk = 0.0071429 k( 30) = ( 0.2000000 -0.0910511 0.1260107), wk = 0.0071429 k( 31) = ( 0.2000000 -0.0910511 0.3741450), wk = 0.0071429 k( 32) = ( 0.2000000 -0.0910511 0.6222793), wk = 0.0071429 k( 33) = ( 0.2000000 -0.0910511 0.8704136), wk = 0.0071429 k( 34) = ( 0.2000000 -0.0910511 -0.8665264), wk = 0.0071429 k( 35) = ( 0.2000000 -0.0910511 -0.6183921), wk = 0.0071429 k( 36) = ( 0.2000000 -0.0910511 -0.3702578), wk = 0.0071429 k( 37) = ( 0.2000000 -0.0910511 -0.1221236), wk = 0.0071429 k( 38) = ( 0.2000000 0.0659135 0.3195851), wk = 0.0071429 k( 39) = ( 0.2000000 0.0659135 0.5677194), wk = 0.0071429 k( 40) = ( 0.2000000 0.0659135 0.8158537), wk = 0.0071429 k( 41) = ( 0.2000000 0.0659135 1.0639879), wk = 0.0071429 k( 42) = ( 0.2000000 0.0659135 -0.6729520), wk = 0.0071429 k( 43) = ( 0.2000000 0.0659135 -0.4248177), wk = 0.0071429 k( 44) = ( 0.2000000 0.0659135 -0.1766835), wk = 0.0071429 k( 45) = ( 0.2000000 0.0659135 0.0714508), wk = 0.0071429 k( 46) = ( 0.2000000 0.2228782 0.5131595), wk = 0.0071429 k( 47) = ( 0.2000000 0.2228782 0.7612938), wk = 0.0071429 k( 48) = ( 0.2000000 0.2228782 1.0094280), wk = 0.0071429 k( 49) = ( 0.2000000 0.2228782 1.2575623), wk = 0.0071429 k( 50) = ( 0.2000000 0.2228782 -0.4793776), wk = 0.0071429 k( 51) = ( 0.2000000 0.2228782 -0.2312434), wk = 0.0071429 k( 52) = ( 0.2000000 0.2228782 0.0168909), wk = 0.0071429 k( 53) = ( 0.2000000 0.2228782 0.2650252), wk = 0.0071429 k( 54) = ( 0.2000000 0.3798429 0.7067338), wk = 0.0071429 k( 55) = ( 0.2000000 0.3798429 0.9548681), wk = 0.0071429 k( 56) = ( 0.2000000 0.3798429 1.2030024), wk = 0.0071429 k( 57) = ( 0.2000000 0.3798429 1.4511367), wk = 0.0071429 k( 58) = ( 0.2000000 0.3798429 -0.2858033), wk = 0.0071429 k( 59) = ( 0.2000000 0.3798429 -0.0376690), wk = 0.0071429 k( 60) = ( 0.2000000 0.3798429 0.2104653), wk = 0.0071429 k( 61) = ( 0.2000000 0.3798429 0.4585996), wk = 0.0071429 k( 62) = ( 0.2000000 -0.5619452 -0.4547124), wk = 0.0071429 k( 63) = ( 0.2000000 -0.5619452 -0.2065781), wk = 0.0071429 k( 64) = ( 0.2000000 -0.5619452 0.0415562), wk = 0.0071429 k( 65) = ( 0.2000000 -0.5619452 0.2896904), wk = 0.0071429 k( 66) = ( 0.2000000 -0.5619452 -1.4472495), wk = 0.0071429 k( 67) = ( 0.2000000 -0.5619452 -1.1991152), wk = 0.0071429 k( 68) = ( 0.2000000 -0.5619452 -0.9509810), wk = 0.0071429 k( 69) = ( 0.2000000 -0.5619452 -0.7028467), wk = 0.0071429 k( 70) = ( 0.2000000 -0.4049805 -0.2611380), wk = 0.0071429 k( 71) = ( 0.2000000 -0.4049805 -0.0130037), wk = 0.0071429 k( 72) = ( 0.2000000 -0.4049805 0.2351305), wk = 0.0071429 k( 73) = ( 0.2000000 -0.4049805 0.4832648), wk = 0.0071429 k( 74) = ( 0.2000000 -0.4049805 -1.2536751), wk = 0.0071429 k( 75) = ( 0.2000000 -0.4049805 -1.0055409), wk = 0.0071429 k( 76) = ( 0.2000000 -0.4049805 -0.7574066), wk = 0.0071429 k( 77) = ( 0.2000000 -0.4049805 -0.5092723), wk = 0.0071429 k( 78) = ( 0.2000000 -0.2480158 -0.0675636), wk = 0.0071429 k( 79) = ( 0.2000000 -0.2480158 0.1805706), wk = 0.0071429 k( 80) = ( 0.2000000 -0.2480158 0.4287049), wk = 0.0071429 k( 81) = ( 0.2000000 -0.2480158 0.6768392), wk = 0.0071429 k( 82) = ( 0.2000000 -0.2480158 -1.0601008), wk = 0.0071429 k( 83) = ( 0.2000000 -0.2480158 -0.8119665), wk = 0.0071429 k( 84) = ( 0.2000000 -0.2480158 -0.5638322), wk = 0.0071429 k( 85) = ( 0.2000000 -0.2480158 -0.3156979), wk = 0.0071429 k( 86) = ( 0.4000000 -0.1821023 0.2520215), wk = 0.0071429 k( 87) = ( 0.4000000 -0.1821023 0.5001557), wk = 0.0071429 k( 88) = ( 0.4000000 -0.1821023 0.7482900), wk = 0.0071429 k( 89) = ( 0.4000000 -0.1821023 0.9964243), wk = 0.0071429 k( 90) = ( 0.4000000 -0.1821023 -0.7405157), wk = 0.0071429 k( 91) = ( 0.4000000 -0.1821023 -0.4923814), wk = 0.0071429 k( 92) = ( 0.4000000 -0.1821023 -0.2442471), wk = 0.0071429 k( 93) = ( 0.4000000 -0.1821023 0.0038872), wk = 0.0071429 k( 94) = ( 0.4000000 -0.0251376 0.4455958), wk = 0.0071429 k( 95) = ( 0.4000000 -0.0251376 0.6937301), wk = 0.0071429 k( 96) = ( 0.4000000 -0.0251376 0.9418644), wk = 0.0071429 k( 97) = ( 0.4000000 -0.0251376 1.1899987), wk = 0.0071429 k( 98) = ( 0.4000000 -0.0251376 -0.5469413), wk = 0.0071429 k( 99) = ( 0.4000000 -0.0251376 -0.2988070), wk = 0.0071429 k( 100) = ( 0.4000000 -0.0251376 -0.0506727), wk = 0.0071429 k( 101) = ( 0.4000000 -0.0251376 0.1974615), wk = 0.0071429 k( 102) = ( 0.4000000 0.1318271 0.6391702), wk = 0.0071429 k( 103) = ( 0.4000000 0.1318271 0.8873045), wk = 0.0071429 k( 104) = ( 0.4000000 0.1318271 1.1354388), wk = 0.0071429 k( 105) = ( 0.4000000 0.1318271 1.3835730), wk = 0.0071429 k( 106) = ( 0.4000000 0.1318271 -0.3533669), wk = 0.0071429 k( 107) = ( 0.4000000 0.1318271 -0.1052326), wk = 0.0071429 k( 108) = ( 0.4000000 0.1318271 0.1429016), wk = 0.0071429 k( 109) = ( 0.4000000 0.1318271 0.3910359), wk = 0.0071429 k( 110) = ( 0.4000000 0.2887918 0.8327446), wk = 0.0071429 k( 111) = ( 0.4000000 0.2887918 1.0808789), wk = 0.0071429 k( 112) = ( 0.4000000 0.2887918 1.3290131), wk = 0.0071429 k( 113) = ( 0.4000000 0.2887918 1.5771474), wk = 0.0071429 k( 114) = ( 0.4000000 0.2887918 -0.1597925), wk = 0.0071429 k( 115) = ( 0.4000000 0.2887918 0.0883417), wk = 0.0071429 k( 116) = ( 0.4000000 0.2887918 0.3364760), wk = 0.0071429 k( 117) = ( 0.4000000 0.2887918 0.5846103), wk = 0.0071429 k( 118) = ( 0.4000000 -0.6529964 -0.3287017), wk = 0.0071429 k( 119) = ( 0.4000000 -0.6529964 -0.0805674), wk = 0.0071429 k( 120) = ( 0.4000000 -0.6529964 0.1675669), wk = 0.0071429 k( 121) = ( 0.4000000 -0.6529964 0.4157012), wk = 0.0071429 k( 122) = ( 0.4000000 -0.6529964 -1.3212388), wk = 0.0071429 k( 123) = ( 0.4000000 -0.6529964 -1.0731045), wk = 0.0071429 k( 124) = ( 0.4000000 -0.6529964 -0.8249702), wk = 0.0071429 k( 125) = ( 0.4000000 -0.6529964 -0.5768359), wk = 0.0071429 k( 126) = ( 0.4000000 -0.4960317 -0.1351273), wk = 0.0071429 k( 127) = ( 0.4000000 -0.4960317 0.1130070), wk = 0.0071429 k( 128) = ( 0.4000000 -0.4960317 0.3611413), wk = 0.0071429 k( 129) = ( 0.4000000 -0.4960317 0.6092755), wk = 0.0071429 k( 130) = ( 0.4000000 -0.4960317 -1.1276644), wk = 0.0071429 k( 131) = ( 0.4000000 -0.4960317 -0.8795301), wk = 0.0071429 k( 132) = ( 0.4000000 -0.4960317 -0.6313959), wk = 0.0071429 k( 133) = ( 0.4000000 -0.4960317 -0.3832616), wk = 0.0071429 k( 134) = ( 0.4000000 -0.3390670 0.0584471), wk = 0.0071429 k( 135) = ( 0.4000000 -0.3390670 0.3065814), wk = 0.0071429 k( 136) = ( 0.4000000 -0.3390670 0.5547156), wk = 0.0071429 k( 137) = ( 0.4000000 -0.3390670 0.8028499), wk = 0.0071429 k( 138) = ( 0.4000000 -0.3390670 -0.9340900), wk = 0.0071429 k( 139) = ( 0.4000000 -0.3390670 -0.6859558), wk = 0.0071429 k( 140) = ( 0.4000000 -0.3390670 -0.4378215), wk = 0.0071429 k( 141) = ( 0.4000000 -0.3390670 -0.1896872), wk = 0.0071429 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035714 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0071429 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0071429 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0071429 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0035714 k( 6) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0071429 k( 7) = ( 0.0000000 0.1428571 0.1250000), wk = 0.0071429 k( 8) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0071429 k( 9) = ( 0.0000000 0.1428571 0.3750000), wk = 0.0071429 k( 10) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0071429 k( 11) = ( 0.0000000 0.1428571 -0.3750000), wk = 0.0071429 k( 12) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0071429 k( 13) = ( 0.0000000 0.1428571 -0.1250000), wk = 0.0071429 k( 14) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0071429 k( 15) = ( 0.0000000 0.2857143 0.1250000), wk = 0.0071429 k( 16) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0071429 k( 17) = ( 0.0000000 0.2857143 0.3750000), wk = 0.0071429 k( 18) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0071429 k( 19) = ( 0.0000000 0.2857143 -0.3750000), wk = 0.0071429 k( 20) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0071429 k( 21) = ( 0.0000000 0.2857143 -0.1250000), wk = 0.0071429 k( 22) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0071429 k( 23) = ( 0.0000000 0.4285714 0.1250000), wk = 0.0071429 k( 24) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0071429 k( 25) = ( 0.0000000 0.4285714 0.3750000), wk = 0.0071429 k( 26) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0071429 k( 27) = ( 0.0000000 0.4285714 -0.3750000), wk = 0.0071429 k( 28) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0071429 k( 29) = ( 0.0000000 0.4285714 -0.1250000), wk = 0.0071429 k( 30) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0071429 k( 31) = ( 0.2000000 0.0000000 0.1250000), wk = 0.0071429 k( 32) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0071429 k( 33) = ( 0.2000000 0.0000000 0.3750000), wk = 0.0071429 k( 34) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0071429 k( 35) = ( 0.2000000 0.0000000 -0.3750000), wk = 0.0071429 k( 36) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0071429 k( 37) = ( 0.2000000 0.0000000 -0.1250000), wk = 0.0071429 k( 38) = ( 0.2000000 0.1428571 -0.0000000), wk = 0.0071429 k( 39) = ( 0.2000000 0.1428571 0.1250000), wk = 0.0071429 k( 40) = ( 0.2000000 0.1428571 0.2500000), wk = 0.0071429 k( 41) = ( 0.2000000 0.1428571 0.3750000), wk = 0.0071429 k( 42) = ( 0.2000000 0.1428571 -0.5000000), wk = 0.0071429 k( 43) = ( 0.2000000 0.1428571 -0.3750000), wk = 0.0071429 k( 44) = ( 0.2000000 0.1428571 -0.2500000), wk = 0.0071429 k( 45) = ( 0.2000000 0.1428571 -0.1250000), wk = 0.0071429 k( 46) = ( 0.2000000 0.2857143 0.0000000), wk = 0.0071429 k( 47) = ( 0.2000000 0.2857143 0.1250000), wk = 0.0071429 k( 48) = ( 0.2000000 0.2857143 0.2500000), wk = 0.0071429 k( 49) = ( 0.2000000 0.2857143 0.3750000), wk = 0.0071429 k( 50) = ( 0.2000000 0.2857143 -0.5000000), wk = 0.0071429 k( 51) = ( 0.2000000 0.2857143 -0.3750000), wk = 0.0071429 k( 52) = ( 0.2000000 0.2857143 -0.2500000), wk = 0.0071429 k( 53) = ( 0.2000000 0.2857143 -0.1250000), wk = 0.0071429 k( 54) = ( 0.2000000 0.4285714 -0.0000000), wk = 0.0071429 k( 55) = ( 0.2000000 0.4285714 0.1250000), wk = 0.0071429 k( 56) = ( 0.2000000 0.4285714 0.2500000), wk = 0.0071429 k( 57) = ( 0.2000000 0.4285714 0.3750000), wk = 0.0071429 k( 58) = ( 0.2000000 0.4285714 -0.5000000), wk = 0.0071429 k( 59) = ( 0.2000000 0.4285714 -0.3750000), wk = 0.0071429 k( 60) = ( 0.2000000 0.4285714 -0.2500000), wk = 0.0071429 k( 61) = ( 0.2000000 0.4285714 -0.1250000), wk = 0.0071429 k( 62) = ( 0.2000000 -0.4285714 0.0000000), wk = 0.0071429 k( 63) = ( 0.2000000 -0.4285714 0.1250000), wk = 0.0071429 k( 64) = ( 0.2000000 -0.4285714 0.2500000), wk = 0.0071429 k( 65) = ( 0.2000000 -0.4285714 0.3750000), wk = 0.0071429 k( 66) = ( 0.2000000 -0.4285714 -0.5000000), wk = 0.0071429 k( 67) = ( 0.2000000 -0.4285714 -0.3750000), wk = 0.0071429 k( 68) = ( 0.2000000 -0.4285714 -0.2500000), wk = 0.0071429 k( 69) = ( 0.2000000 -0.4285714 -0.1250000), wk = 0.0071429 k( 70) = ( 0.2000000 -0.2857143 -0.0000000), wk = 0.0071429 k( 71) = ( 0.2000000 -0.2857143 0.1250000), wk = 0.0071429 k( 72) = ( 0.2000000 -0.2857143 0.2500000), wk = 0.0071429 k( 73) = ( 0.2000000 -0.2857143 0.3750000), wk = 0.0071429 k( 74) = ( 0.2000000 -0.2857143 -0.5000000), wk = 0.0071429 k( 75) = ( 0.2000000 -0.2857143 -0.3750000), wk = 0.0071429 k( 76) = ( 0.2000000 -0.2857143 -0.2500000), wk = 0.0071429 k( 77) = ( 0.2000000 -0.2857143 -0.1250000), wk = 0.0071429 k( 78) = ( 0.2000000 -0.1428571 -0.0000000), wk = 0.0071429 k( 79) = ( 0.2000000 -0.1428571 0.1250000), wk = 0.0071429 k( 80) = ( 0.2000000 -0.1428571 0.2500000), wk = 0.0071429 k( 81) = ( 0.2000000 -0.1428571 0.3750000), wk = 0.0071429 k( 82) = ( 0.2000000 -0.1428571 -0.5000000), wk = 0.0071429 k( 83) = ( 0.2000000 -0.1428571 -0.3750000), wk = 0.0071429 k( 84) = ( 0.2000000 -0.1428571 -0.2500000), wk = 0.0071429 k( 85) = ( 0.2000000 -0.1428571 -0.1250000), wk = 0.0071429 k( 86) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0071429 k( 87) = ( 0.4000000 0.0000000 0.1250000), wk = 0.0071429 k( 88) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0071429 k( 89) = ( 0.4000000 0.0000000 0.3750000), wk = 0.0071429 k( 90) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0071429 k( 91) = ( 0.4000000 0.0000000 -0.3750000), wk = 0.0071429 k( 92) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0071429 k( 93) = ( 0.4000000 0.0000000 -0.1250000), wk = 0.0071429 k( 94) = ( 0.4000000 0.1428571 -0.0000000), wk = 0.0071429 k( 95) = ( 0.4000000 0.1428571 0.1250000), wk = 0.0071429 k( 96) = ( 0.4000000 0.1428571 0.2500000), wk = 0.0071429 k( 97) = ( 0.4000000 0.1428571 0.3750000), wk = 0.0071429 k( 98) = ( 0.4000000 0.1428571 -0.5000000), wk = 0.0071429 k( 99) = ( 0.4000000 0.1428571 -0.3750000), wk = 0.0071429 k( 100) = ( 0.4000000 0.1428571 -0.2500000), wk = 0.0071429 k( 101) = ( 0.4000000 0.1428571 -0.1250000), wk = 0.0071429 k( 102) = ( 0.4000000 0.2857143 -0.0000000), wk = 0.0071429 k( 103) = ( 0.4000000 0.2857143 0.1250000), wk = 0.0071429 k( 104) = ( 0.4000000 0.2857143 0.2500000), wk = 0.0071429 k( 105) = ( 0.4000000 0.2857143 0.3750000), wk = 0.0071429 k( 106) = ( 0.4000000 0.2857143 -0.5000000), wk = 0.0071429 k( 107) = ( 0.4000000 0.2857143 -0.3750000), wk = 0.0071429 k( 108) = ( 0.4000000 0.2857143 -0.2500000), wk = 0.0071429 k( 109) = ( 0.4000000 0.2857143 -0.1250000), wk = 0.0071429 k( 110) = ( 0.4000000 0.4285714 -0.0000000), wk = 0.0071429 k( 111) = ( 0.4000000 0.4285714 0.1250000), wk = 0.0071429 k( 112) = ( 0.4000000 0.4285714 0.2500000), wk = 0.0071429 k( 113) = ( 0.4000000 0.4285714 0.3750000), wk = 0.0071429 k( 114) = ( 0.4000000 0.4285714 -0.5000000), wk = 0.0071429 k( 115) = ( 0.4000000 0.4285714 -0.3750000), wk = 0.0071429 k( 116) = ( 0.4000000 0.4285714 -0.2500000), wk = 0.0071429 k( 117) = ( 0.4000000 0.4285714 -0.1250000), wk = 0.0071429 k( 118) = ( 0.4000000 -0.4285714 -0.0000000), wk = 0.0071429 k( 119) = ( 0.4000000 -0.4285714 0.1250000), wk = 0.0071429 k( 120) = ( 0.4000000 -0.4285714 0.2500000), wk = 0.0071429 k( 121) = ( 0.4000000 -0.4285714 0.3750000), wk = 0.0071429 k( 122) = ( 0.4000000 -0.4285714 -0.5000000), wk = 0.0071429 k( 123) = ( 0.4000000 -0.4285714 -0.3750000), wk = 0.0071429 k( 124) = ( 0.4000000 -0.4285714 -0.2500000), wk = 0.0071429 k( 125) = ( 0.4000000 -0.4285714 -0.1250000), wk = 0.0071429 k( 126) = ( 0.4000000 -0.2857143 -0.0000000), wk = 0.0071429 k( 127) = ( 0.4000000 -0.2857143 0.1250000), wk = 0.0071429 k( 128) = ( 0.4000000 -0.2857143 0.2500000), wk = 0.0071429 k( 129) = ( 0.4000000 -0.2857143 0.3750000), wk = 0.0071429 k( 130) = ( 0.4000000 -0.2857143 -0.5000000), wk = 0.0071429 k( 131) = ( 0.4000000 -0.2857143 -0.3750000), wk = 0.0071429 k( 132) = ( 0.4000000 -0.2857143 -0.2500000), wk = 0.0071429 k( 133) = ( 0.4000000 -0.2857143 -0.1250000), wk = 0.0071429 k( 134) = ( 0.4000000 -0.1428571 -0.0000000), wk = 0.0071429 k( 135) = ( 0.4000000 -0.1428571 0.1250000), wk = 0.0071429 k( 136) = ( 0.4000000 -0.1428571 0.2500000), wk = 0.0071429 k( 137) = ( 0.4000000 -0.1428571 0.3750000), wk = 0.0071429 k( 138) = ( 0.4000000 -0.1428571 -0.5000000), wk = 0.0071429 k( 139) = ( 0.4000000 -0.1428571 -0.3750000), wk = 0.0071429 k( 140) = ( 0.4000000 -0.1428571 -0.2500000), wk = 0.0071429 k( 141) = ( 0.4000000 -0.1428571 -0.1250000), wk = 0.0071429 Dense grid: 432701 G-vectors FFT dimensions: ( 125, 125, 125) Smooth grid: 98105 G-vectors FFT dimensions: ( 75, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 702, 44) NL pseudopotentials 0.58 Mb ( 351, 108) Each V/rho on FFT grid 0.95 Mb ( 62500) Each G-vector array 0.09 Mb ( 12021) G-vector shells 0.08 Mb ( 11081) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.89 Mb ( 702, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.15 Mb ( 108, 2, 44) Arrays for rho mixing 7.63 Mb ( 62500, 8) Initial potential from superposition of free atoms starting charge 35.99941, renormalised to 36.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 27.0 secs per-process dynamical memory: 102.7 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 88.7 secs total energy = -120.47638939 Ry Harris-Foulkes estimate = -123.53928410 Ry estimated scf accuracy < 4.50936198 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 146.7 secs total energy = -121.62645097 Ry Harris-Foulkes estimate = -122.31289437 Ry estimated scf accuracy < 1.24091270 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-03, avg # of iterations = 2.0 total cpu time spent up to now is 201.6 secs total energy = -121.88239479 Ry Harris-Foulkes estimate = -121.88963012 Ry estimated scf accuracy < 0.01774542 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-05, avg # of iterations = 6.2 total cpu time spent up to now is 272.3 secs total energy = -121.88675486 Ry Harris-Foulkes estimate = -121.88709791 Ry estimated scf accuracy < 0.00069544 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-06, avg # of iterations = 3.7 total cpu time spent up to now is 330.9 secs total energy = -121.88685802 Ry Harris-Foulkes estimate = -121.88686715 Ry estimated scf accuracy < 0.00003882 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 2.8 total cpu time spent up to now is 386.6 secs total energy = -121.88686448 Ry Harris-Foulkes estimate = -121.88686781 Ry estimated scf accuracy < 0.00000779 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-08, avg # of iterations = 2.0 total cpu time spent up to now is 437.9 secs total energy = -121.88686576 Ry Harris-Foulkes estimate = -121.88686594 Ry estimated scf accuracy < 0.00000036 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 493.4 secs total energy = -121.88686586 Ry Harris-Foulkes estimate = -121.88686586 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-11, avg # of iterations = 3.5 total cpu time spent up to now is 549.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12297 PWs) bands (ev): -98.4149 -98.4149 -98.3975 -98.3975 -14.1850 -14.1850 -13.4090 -13.4090 -13.2113 -13.2113 -12.8443 -12.8443 -6.7526 -6.7526 -6.3329 -6.3329 -6.2702 -6.2702 -5.8134 -5.8134 -5.6864 -5.6864 -5.2981 -5.2981 -5.1342 -5.1342 -4.6985 -4.6985 -4.2509 -4.2509 -2.7503 -2.7503 -1.3629 -1.3629 -0.5196 -0.5196 4.3300 4.3300 5.1295 5.1295 6.8257 6.8257 7.3154 7.3154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2481 ( 12299 PWs) bands (ev): -98.4143 -98.4143 -98.3981 -98.3981 -14.1208 -14.1208 -13.4000 -13.4000 -13.2029 -13.2029 -12.8862 -12.8862 -6.7939 -6.7939 -6.4579 -6.4579 -6.2417 -6.2417 -6.1817 -6.1817 -5.3550 -5.3550 -5.3047 -5.3047 -5.2195 -5.2195 -4.7385 -4.7385 -4.0725 -4.0725 -2.7342 -2.7342 -1.3395 -1.3395 -0.6009 -0.6009 4.5732 4.5732 5.3927 5.3927 6.8359 6.8359 7.3854 7.3854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4963 ( 12269 PWs) bands (ev): -98.4124 -98.4124 -98.4000 -98.4000 -13.9427 -13.9427 -13.3704 -13.3704 -13.1918 -13.1918 -13.0046 -13.0046 -6.8768 -6.8768 -6.7171 -6.7171 -6.6230 -6.6230 -6.1770 -6.1770 -5.5665 -5.5665 -5.0700 -5.0700 -5.0571 -5.0571 -4.8574 -4.8574 -3.6931 -3.6931 -2.7142 -2.7142 -1.2677 -1.2677 -0.7667 -0.7667 5.1503 5.1503 5.9849 5.9849 7.0400 7.0406 7.1579 7.1750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7444 ( 12260 PWs) bands (ev): -98.4095 -98.4095 -98.4029 -98.4029 -13.6915 -13.6915 -13.3183 -13.3183 -13.2126 -13.2126 -13.1804 -13.1804 -7.0035 -7.0035 -6.9361 -6.9361 -6.8251 -6.8251 -6.3927 -6.3927 -5.5232 -5.5232 -5.0635 -5.0635 -4.9032 -4.9032 -4.8986 -4.8986 -3.2741 -3.2741 -2.7608 -2.7608 -1.1551 -1.1551 -0.9142 -0.9142 5.7455 5.7455 6.3937 6.3937 6.9100 6.9100 6.9749 6.9749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.9925 ( 12250 PWs) bands (ev): -98.4062 -98.4062 -98.4062 -98.4062 -13.4248 -13.4248 -13.4248 -13.4248 -13.2536 -13.2536 -13.2536 -13.2536 -7.0703 -7.0703 -7.0703 -7.0703 -6.6795 -6.6795 -6.6795 -6.6795 -5.2945 -5.2945 -5.2945 -5.2945 -4.8492 -4.8492 -4.8492 -4.8492 -2.9409 -2.9409 -2.9409 -2.9409 -1.0332 -1.0332 -1.0332 -1.0332 6.2684 6.2684 6.2684 6.2684 6.7189 6.7189 6.7189 6.7189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1570 0.1936 ( 12283 PWs) bands (ev): -98.4141 -98.4141 -98.3983 -98.3983 -14.1113 -14.1113 -13.3853 -13.3853 -13.2065 -13.2065 -12.8917 -12.8917 -6.8128 -6.8128 -6.4792 -6.4792 -6.2547 -6.2547 -6.2250 -6.2250 -5.3384 -5.3384 -5.3080 -5.3080 -5.2101 -5.2101 -4.7445 -4.7445 -4.0566 -4.0566 -2.7164 -2.7164 -1.3524 -1.3524 -0.5671 -0.5671 4.5536 4.5536 5.4255 5.4255 6.7385 6.7385 7.2753 7.2753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1570 0.4417 ( 12281 PWs) bands (ev): -98.4120 -98.4120 -98.4004 -98.4004 -13.9357 -13.9357 -13.3386 -13.3386 -13.1907 -13.1907 -13.0231 -13.0231 -6.8862 -6.8862 -6.7257 -6.7257 -6.6597 -6.6597 -6.2076 -6.2076 -5.5779 -5.5779 -5.0651 -5.0651 -5.0351 -5.0351 -4.8717 -4.8717 -3.7100 -3.7100 -2.7147 -2.7147 -1.2814 -1.2814 -0.7061 -0.7061 5.0554 5.0554 6.0336 6.0336 6.8367 6.8367 7.1919 7.1919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1570 0.6898 ( 12272 PWs) bands (ev): -98.4091 -98.4091 -98.4033 -98.4033 -13.6780 -13.6780 -13.2916 -13.2916 -13.2251 -13.2251 -13.1957 -13.1957 -6.9789 -6.9789 -6.9548 -6.9548 -6.8244 -6.8244 -6.4221 -6.4221 -5.5174 -5.5174 -5.0836 -5.0836 -4.9241 -4.9241 -4.8785 -4.8785 -3.2953 -3.2953 -2.8005 -2.8005 -1.1596 -1.1596 -0.8911 -0.8911 5.6716 5.6716 6.5834 6.5834 6.8070 6.8070 7.0426 7.0427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1570 0.9380 ( 12269 PWs) bands (ev): -98.4067 -98.4067 -98.4057 -98.4057 -13.4578 -13.4578 -13.3980 -13.3980 -13.2558 -13.2558 -13.2476 -13.2476 -7.0768 -7.0768 -7.0306 -7.0306 -6.6972 -6.6972 -6.6623 -6.6623 -5.3064 -5.3064 -5.2777 -5.2777 -4.8812 -4.8812 -4.8379 -4.8379 -2.9859 -2.9859 -2.9330 -2.9330 -1.0479 -1.0479 -1.0272 -1.0272 6.2300 6.2300 6.2887 6.2887 6.6140 6.6140 6.9888 6.9888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1570-0.7990 ( 12260 PWs) bands (ev): -98.4100 -98.4100 -98.4024 -98.4024 -13.7049 -13.7049 -13.3431 -13.3431 -13.2175 -13.2175 -13.1537 -13.1537 -6.9986 -6.9986 -6.8868 -6.8868 -6.8348 -6.8348 -6.3674 -6.3674 -5.5154 -5.5154 -5.0369 -5.0369 -4.9511 -4.9511 -4.8910 -4.8910 -3.2802 -3.2802 -2.7399 -2.7399 -1.1723 -1.1723 -0.9346 -0.9346 5.8659 5.8659 6.2141 6.2141 6.8582 6.8582 6.9930 6.9930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1570-0.5508 ( 12260 PWs) bands (ev): -98.4127 -98.4127 -98.3997 -98.3997 -13.9345 -13.9345 -13.4138 -13.4138 -13.2034 -13.2034 -12.9835 -12.9835 -6.8501 -6.8501 -6.7262 -6.7262 -6.5671 -6.5671 -6.1362 -6.1362 -5.5505 -5.5505 -5.1317 -5.1317 -5.0416 -5.0416 -4.8440 -4.8440 -3.6642 -3.6642 -2.7189 -2.7189 -1.2749 -1.2749 -0.8503 -0.8503 5.3785 5.3785 5.9921 5.9921 6.6550 6.6550 7.0220 7.0220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1570-0.3027 ( 12295 PWs) bands (ev): -98.4145 -98.4145 -98.3979 -98.3979 -14.1031 -14.1031 -13.4398 -13.4398 -13.2094 -13.2094 -12.8801 -12.8801 -6.7669 -6.7669 -6.4575 -6.4575 -6.2082 -6.2082 -6.1115 -6.1115 -5.4223 -5.4223 -5.2909 -5.2909 -5.2168 -5.2168 -4.7311 -4.7311 -4.0408 -4.0408 -2.7612 -2.7612 -1.3441 -1.3441 -0.7162 -0.7162 4.7978 4.7978 5.5099 5.5099 6.7317 6.7317 7.0503 7.0504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1570-0.0546 ( 12285 PWs) bands (ev): -98.4149 -98.4149 -98.3975 -98.3975 -14.1692 -14.1692 -13.4243 -13.4243 -13.2158 -13.2158 -12.8452 -12.8452 -6.7481 -6.7481 -6.3438 -6.3438 -6.2471 -6.2471 -5.8317 -5.8317 -5.6750 -5.6750 -5.2918 -5.2918 -5.1490 -5.1490 -4.6976 -4.6976 -4.2187 -4.2187 -2.7584 -2.7584 -1.3707 -1.3707 -0.5787 -0.5787 4.4524 4.4524 5.2129 5.2129 6.8106 6.8106 7.1758 7.1759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3139 0.3871 ( 12286 PWs) bands (ev): -98.4117 -98.4117 -98.4008 -98.4008 -13.9048 -13.9048 -13.3254 -13.3254 -13.2006 -13.2006 -13.0426 -13.0426 -6.8855 -6.8855 -6.7595 -6.7595 -6.6849 -6.6849 -6.2299 -6.2299 -5.5801 -5.5801 -5.0497 -5.0497 -5.0289 -5.0289 -4.8909 -4.8909 -3.6748 -3.6748 -2.7203 -2.7203 -1.2956 -1.2956 -0.7125 -0.7125 5.1389 5.1389 6.1558 6.1558 6.6547 6.6547 7.1354 7.1354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3139 0.6353 ( 12275 PWs) bands (ev): -98.4086 -98.4086 -98.4038 -98.4038 -13.6518 -13.6518 -13.2709 -13.2709 -13.2577 -13.2577 -13.2026 -13.2026 -6.9563 -6.9563 -6.9414 -6.9414 -6.8247 -6.8247 -6.4649 -6.4649 -5.4885 -5.4885 -5.1090 -5.1090 -4.9422 -4.9422 -4.8812 -4.8812 -3.2992 -3.2992 -2.8534 -2.8534 -1.1645 -1.1645 -0.8972 -0.8972 5.7012 5.7012 6.5533 6.5533 6.7879 6.7879 7.0977 7.0977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3139 0.8834 ( 12258 PWs) bands (ev): -98.4072 -98.4072 -98.4052 -98.4052 -13.5028 -13.5028 -13.3697 -13.3697 -13.2549 -13.2549 -13.2380 -13.2380 -7.0491 -7.0491 -6.9781 -6.9781 -6.7217 -6.7217 -6.6346 -6.6346 -5.3309 -5.3309 -5.2476 -5.2476 -4.9123 -4.9123 -4.8534 -4.8534 -3.0699 -3.0699 -2.9401 -2.9401 -1.0805 -1.0805 -1.0119 -1.0119 6.1682 6.1682 6.2275 6.2275 6.8105 6.8105 7.0986 7.0986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3139 1.1316 ( 12264 PWs) bands (ev): -98.4104 -98.4104 -98.4020 -98.4020 -13.7358 -13.7358 -13.3536 -13.3536 -13.2224 -13.2224 -13.1248 -13.1248 -6.9615 -6.9615 -6.8474 -6.8474 -6.8199 -6.8199 -6.3358 -6.3358 -5.5144 -5.5144 -5.0126 -5.0126 -4.9950 -4.9950 -4.9069 -4.9069 -3.3434 -3.3434 -2.7332 -2.7332 -1.2149 -1.2149 -0.9175 -0.9175 5.8393 5.8393 6.2364 6.2364 6.8165 6.8165 6.9815 6.9815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3139-0.6054 ( 12266 PWs) bands (ev): -98.4130 -98.4130 -98.3994 -98.3994 -13.9325 -13.9325 -13.4495 -13.4495 -13.2171 -13.2171 -12.9600 -12.9600 -6.8199 -6.8199 -6.7235 -6.7235 -6.4981 -6.4981 -6.0988 -6.0988 -5.5285 -5.5285 -5.2026 -5.2026 -5.0421 -5.0421 -4.8241 -4.8241 -3.6733 -3.6733 -2.7236 -2.7236 -1.3094 -1.3094 -0.8891 -0.8891 5.6437 5.6437 5.8481 5.8481 6.4702 6.4702 6.9020 6.9020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3139-0.3573 ( 12292 PWs) bands (ev): -98.4146 -98.4146 -98.3978 -98.3978 -14.0730 -14.0730 -13.4901 -13.4901 -13.2206 -13.2206 -12.8719 -12.8719 -6.7388 -6.7388 -6.4600 -6.4600 -6.1410 -6.1410 -6.0556 -6.0556 -5.4998 -5.4998 -5.2858 -5.2858 -5.2127 -5.2127 -4.7211 -4.7211 -4.0033 -4.0033 -2.7878 -2.7878 -1.3698 -1.3698 -0.8317 -0.8317 5.1300 5.1300 5.7206 5.7206 6.2073 6.2073 7.1047 7.1047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3139-0.1091 ( 12302 PWs) bands (ev): -98.4149 -98.4149 -98.3975 -98.3975 -14.1281 -14.1281 -13.4643 -13.4643 -13.2246 -13.2246 -12.8484 -12.8484 -6.7367 -6.7367 -6.3739 -6.3739 -6.1856 -6.1856 -5.8813 -5.8813 -5.6476 -5.6476 -5.2720 -5.2720 -5.1881 -5.1881 -4.6973 -4.6973 -4.1395 -4.1395 -2.7778 -2.7778 -1.3894 -1.3894 -0.7110 -0.7110 4.7568 4.7568 5.4463 5.4463 6.5589 6.5589 6.9929 6.9929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3139 0.1390 ( 12276 PWs) bands (ev): -98.4139 -98.4139 -98.3985 -98.3985 -14.0727 -14.0727 -13.3977 -13.3977 -13.2168 -13.2168 -12.9007 -12.9007 -6.8224 -6.8224 -6.5274 -6.5274 -6.3129 -6.3129 -6.1792 -6.1792 -5.3905 -5.3905 -5.2835 -5.2835 -5.1795 -5.1795 -4.7541 -4.7541 -3.9792 -3.9792 -2.7111 -2.7111 -1.3680 -1.3680 -0.6343 -0.6343 4.7512 4.7512 5.5863 5.5864 6.7140 6.7140 7.0265 7.0265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4709 0.5807 ( 12270 PWs) bands (ev): -98.4082 -98.4082 -98.4043 -98.4043 -13.6097 -13.6097 -13.2969 -13.2969 -13.2580 -13.2580 -13.2133 -13.2133 -6.9547 -6.9547 -6.9414 -6.9414 -6.7972 -6.7972 -6.5230 -6.5230 -5.4383 -5.4383 -5.1536 -5.1536 -4.9272 -4.9272 -4.9008 -4.9008 -3.2571 -3.2571 -2.9041 -2.9041 -1.1527 -1.1527 -0.9332 -0.9332 5.8358 5.8358 6.3735 6.3735 6.9222 6.9222 7.1113 7.1113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4709 0.8289 ( 12273 PWs) bands (ev): -98.4077 -98.4077 -98.4047 -98.4047 -13.5567 -13.5567 -13.3356 -13.3356 -13.2540 -13.2540 -13.2261 -13.2261 -7.0008 -7.0008 -6.9442 -6.9442 -6.7557 -6.7557 -6.5860 -6.5860 -5.3788 -5.3788 -5.2046 -5.2046 -4.9188 -4.9188 -4.8887 -4.8887 -3.1716 -3.1716 -2.9351 -2.9351 -1.1211 -1.1211 -0.9782 -0.9782 6.0145 6.0145 6.2576 6.2576 7.0063 7.0063 7.0686 7.0686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4709 1.0770 ( 12261 PWs) bands (ev): -98.4109 -98.4109 -98.4015 -98.4015 -13.7896 -13.7896 -13.3453 -13.3453 -13.2214 -13.2214 -13.0950 -13.0950 -6.9092 -6.9092 -6.8485 -6.8485 -6.7583 -6.7583 -6.2952 -6.2952 -5.5352 -5.5352 -5.0355 -5.0355 -4.9808 -4.9808 -4.9307 -4.9307 -3.4563 -3.4563 -2.7313 -2.7313 -1.2619 -1.2619 -0.8577 -0.8577 5.6189 5.6189 6.3676 6.3676 6.6667 6.6667 6.9718 6.9718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4709 1.3251 ( 12271 PWs) bands (ev): -98.4133 -98.4133 -98.3991 -98.3991 -13.9601 -13.9601 -13.4540 -13.4540 -13.2253 -13.2253 -12.9365 -12.9365 -6.8173 -6.8173 -6.6717 -6.6717 -6.4299 -6.4299 -6.0886 -6.0886 -5.4967 -5.4967 -5.2536 -5.2536 -5.0739 -5.0739 -4.7969 -4.7969 -3.7448 -3.7448 -2.7225 -2.7225 -1.3490 -1.3490 -0.8517 -0.8517 5.4539 5.4539 5.8860 5.8860 6.5064 6.5064 6.9381 6.9381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4709-0.4118 ( 12278 PWs) bands (ev): -98.4147 -98.4147 -98.3977 -98.3977 -14.0585 -14.0585 -13.5208 -13.5208 -13.2288 -13.2288 -12.8628 -12.8628 -6.7227 -6.7227 -6.4467 -6.4467 -6.0763 -6.0763 -6.0258 -6.0258 -5.5665 -5.5665 -5.2714 -5.2714 -5.2198 -5.2198 -4.7102 -4.7102 -4.0026 -4.0026 -2.8018 -2.8018 -1.3988 -1.3988 -0.8763 -0.8763 5.4771 5.4771 5.5902 5.5902 6.0304 6.0304 7.1095 7.1096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4709-0.1637 ( 12296 PWs) bands (ev): -98.4148 -98.4148 -98.3976 -98.3976 -14.0812 -14.0812 -13.5075 -13.5075 -13.2302 -13.2302 -12.8545 -12.8545 -6.7247 -6.7247 -6.4136 -6.4136 -6.1113 -6.1113 -5.9533 -5.9533 -5.6126 -5.6126 -5.2443 -5.2443 -5.2345 -5.2345 -4.7013 -4.7013 -4.0542 -4.0542 -2.7967 -2.7967 -1.4050 -1.4050 -0.8299 -0.8299 5.1427 5.1427 5.6832 5.6832 6.1493 6.1493 7.0398 7.0398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4709 0.0845 ( 12284 PWs) bands (ev): -98.4136 -98.4136 -98.3988 -98.3988 -14.0151 -14.0151 -13.4282 -13.4282 -13.2250 -13.2250 -12.9158 -12.9158 -6.8232 -6.8232 -6.5966 -6.5966 -6.3695 -6.3695 -6.1212 -6.1212 -5.4491 -5.4491 -5.2738 -5.2738 -5.1274 -5.1274 -4.7714 -4.7714 -3.8611 -3.8611 -2.7157 -2.7157 -1.3701 -1.3701 -0.7517 -0.7517 5.0808 5.0808 5.8058 5.8058 6.7096 6.7096 6.8218 6.8218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4709 0.3326 ( 12274 PWs) bands (ev): -98.4113 -98.4113 -98.4011 -98.4011 -13.8521 -13.8521 -13.3305 -13.3305 -13.2133 -13.2133 -13.0666 -13.0666 -6.8856 -6.8856 -6.8115 -6.8115 -6.7137 -6.7137 -6.2567 -6.2567 -5.5648 -5.5648 -5.0376 -5.0376 -5.0113 -5.0113 -4.9154 -4.9154 -3.5813 -3.5813 -2.7272 -2.7272 -1.2916 -1.2916 -0.7765 -0.7765 5.3582 5.3582 6.3020 6.3020 6.5869 6.5869 7.0524 7.0524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0911 0.1260 ( 12294 PWs) bands (ev): -98.4149 -98.4149 -98.3975 -98.3975 -14.1514 -14.1514 -13.4457 -13.4457 -13.2190 -13.2190 -12.8465 -12.8465 -6.7378 -6.7378 -6.3534 -6.3534 -6.2192 -6.2192 -5.7893 -5.7893 -5.7251 -5.7251 -5.2856 -5.2856 -5.1593 -5.1593 -4.6968 -4.6968 -4.1849 -4.1849 -2.7732 -2.7732 -1.3757 -1.3757 -0.6527 -0.6527 4.6031 4.6031 5.3168 5.3168 6.7318 6.7318 7.0529 7.0529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0911 0.3741 ( 12290 PWs) bands (ev): -98.4143 -98.4143 -98.3981 -98.3981 -14.0658 -14.0658 -13.4587 -13.4587 -13.2122 -13.2122 -12.8913 -12.8913 -6.7687 -6.7687 -6.5071 -6.5071 -6.2247 -6.2247 -6.1171 -6.1171 -5.3868 -5.3868 -5.3434 -5.3434 -5.1829 -5.1829 -4.7431 -4.7431 -3.9588 -3.9588 -2.7643 -2.7643 -1.3422 -1.3422 -0.7940 -0.7940 5.0296 5.0296 5.6893 5.6893 6.4701 6.4701 7.0982 7.0982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0911 0.6223 ( 12262 PWs) bands (ev): -98.4124 -98.4124 -98.4000 -98.4000 -13.8913 -13.8913 -13.4178 -13.4178 -13.2098 -13.2098 -13.0019 -13.0019 -6.8537 -6.8537 -6.7812 -6.7812 -6.6149 -6.6149 -6.1446 -6.1446 -5.5644 -5.5644 -5.1148 -5.1148 -5.0044 -5.0044 -4.8681 -4.8681 -3.5844 -3.5844 -2.7139 -2.7139 -1.2686 -1.2686 -0.8878 -0.8878 5.5938 5.5938 5.9933 5.9933 6.6281 6.6281 6.9168 6.9168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0911 0.8704 ( 12258 PWs) bands (ev): -98.4095 -98.4095 -98.4029 -98.4029 -13.6674 -13.6674 -13.3301 -13.3301 -13.2250 -13.2250 -13.1845 -13.1845 -7.0181 -7.0181 -6.9066 -6.9066 -6.8271 -6.8271 -6.4202 -6.4202 -5.4789 -5.4789 -5.0693 -5.0693 -4.9479 -4.9479 -4.8769 -4.8769 -3.2344 -3.2344 -2.7594 -2.7594 -1.1642 -1.1642 -0.9464 -0.9464 5.9484 5.9484 6.2648 6.2648 6.7484 6.7484 7.0471 7.0471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0911-0.8665 ( 12267 PWs) bands (ev): -98.4062 -98.4062 -98.4062 -98.4062 -13.4424 -13.4424 -13.4257 -13.4257 -13.2511 -13.2511 -13.2400 -13.2400 -7.0625 -7.0625 -7.0147 -7.0147 -6.7003 -6.7003 -6.6597 -6.6597 -5.3191 -5.3191 -5.2689 -5.2689 -4.8944 -4.8944 -4.8407 -4.8407 -2.9989 -2.9989 -2.9697 -2.9697 -1.0488 -1.0488 -1.0283 -1.0283 6.1084 6.1084 6.3501 6.3501 6.7560 6.7560 7.0701 7.0701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0911-0.6184 ( 12269 PWs) bands (ev): -98.4096 -98.4096 -98.4029 -98.4029 -13.7250 -13.7250 -13.2912 -13.2912 -13.1996 -13.1996 -13.1860 -13.1860 -6.9399 -6.9399 -6.9094 -6.9094 -6.8379 -6.8379 -6.3799 -6.3799 -5.5450 -5.5450 -5.0513 -5.0513 -4.9522 -4.9522 -4.8954 -4.8954 -3.3830 -3.3830 -2.7922 -2.7922 -1.1911 -1.1911 -0.8510 -0.8510 5.5521 5.5521 6.5674 6.5674 6.7647 6.7647 7.0790 7.0790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0911-0.3703 ( 12281 PWs) bands (ev): -98.4124 -98.4124 -98.4000 -98.4000 -13.9691 -13.9691 -13.3418 -13.3418 -13.1963 -13.1963 -12.9969 -12.9969 -6.8773 -6.8773 -6.6884 -6.6884 -6.5979 -6.5979 -6.2028 -6.2028 -5.5533 -5.5533 -5.0900 -5.0900 -5.0725 -5.0725 -4.8472 -4.8472 -3.7775 -3.7775 -2.7079 -2.7079 -1.3072 -1.3072 -0.6669 -0.6669 4.9542 4.9542 5.9387 5.9387 6.7288 6.7288 7.2056 7.2056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0911-0.1221 ( 12277 PWs) bands (ev): -98.4143 -98.4143 -98.3981 -98.3981 -14.1201 -14.1201 -13.3984 -13.3984 -13.2133 -13.2133 -12.8779 -12.8779 -6.8001 -6.8001 -6.4535 -6.4535 -6.2270 -6.2270 -6.1828 -6.1828 -5.3627 -5.3627 -5.3040 -5.3040 -5.2252 -5.2252 -4.7309 -4.7309 -4.0827 -4.0827 -2.7218 -2.7218 -1.3667 -1.3667 -0.5791 -0.5791 4.5625 4.5625 5.3990 5.3990 6.7359 6.7359 7.1588 7.1588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0659 0.3196 ( 12282 PWs) bands (ev): -98.4141 -98.4141 -98.3983 -98.3983 -14.0713 -14.0713 -13.4256 -13.4256 -13.2232 -13.2232 -12.8879 -12.8879 -6.8036 -6.8036 -6.5101 -6.5101 -6.2609 -6.2609 -6.1461 -6.1461 -5.3646 -5.3646 -5.3424 -5.3424 -5.1855 -5.1855 -4.7410 -4.7410 -3.9820 -3.9820 -2.7248 -2.7248 -1.3797 -1.3797 -0.6880 -0.6880 4.8480 4.8480 5.6141 5.6141 6.7337 6.7337 6.8654 6.8654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0659 0.5677 ( 12272 PWs) bands (ev): -98.4120 -98.4120 -98.4004 -98.4004 -13.8839 -13.8839 -13.3878 -13.3878 -13.2036 -13.2036 -13.0238 -13.0238 -6.8792 -6.8792 -6.7863 -6.7863 -6.6569 -6.6569 -6.1790 -6.1790 -5.5693 -5.5693 -5.0868 -5.0868 -5.0022 -5.0022 -4.8795 -4.8795 -3.5849 -3.5849 -2.7102 -2.7102 -1.2718 -1.2718 -0.8367 -0.8367 5.4213 5.4213 6.1026 6.1026 6.8686 6.8687 7.0233 7.0235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0659 0.8159 ( 12261 PWs) bands (ev): -98.4091 -98.4091 -98.4033 -98.4033 -13.6407 -13.6407 -13.3178 -13.3178 -13.2241 -13.2241 -13.2099 -13.2099 -7.0305 -7.0305 -6.9509 -6.9509 -6.8265 -6.8265 -6.4565 -6.4565 -5.4657 -5.4657 -5.0906 -5.0906 -4.9219 -4.9219 -4.8680 -4.8680 -3.1944 -3.1944 -2.7732 -2.7732 -1.1402 -1.1402 -0.9466 -0.9466 5.8867 5.8867 6.4284 6.4284 6.7166 6.7166 7.0655 7.0655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0659 1.0640 ( 12252 PWs) bands (ev): -98.4067 -98.4067 -98.4057 -98.4057 -13.4644 -13.4644 -13.3890 -13.3890 -13.2621 -13.2621 -13.2425 -13.2425 -7.0599 -7.0599 -7.0547 -7.0547 -6.7240 -6.7240 -6.6520 -6.6520 -5.3224 -5.3224 -5.2472 -5.2472 -4.8635 -4.8635 -4.8536 -4.8536 -2.9882 -2.9882 -2.9097 -2.9097 -1.0538 -1.0538 -1.0158 -1.0158 6.1333 6.1333 6.3158 6.3158 6.8503 6.8503 6.9555 6.9555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0659-0.6730 ( 12262 PWs) bands (ev): -98.4100 -98.4100 -98.4024 -98.4024 -13.7316 -13.7316 -13.3234 -13.3234 -13.2043 -13.2043 -13.1579 -13.1579 -6.9653 -6.9653 -6.8750 -6.8750 -6.8414 -6.8414 -6.3593 -6.3593 -5.5306 -5.5306 -5.0314 -5.0314 -4.9577 -4.9577 -4.9038 -4.9038 -3.3517 -3.3517 -2.7549 -2.7549 -1.1931 -1.1931 -0.8842 -0.8842 5.6481 5.6481 6.4473 6.4473 6.8004 6.8004 7.0616 7.0616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0659-0.4248 ( 12287 PWs) bands (ev): -98.4127 -98.4127 -98.3997 -98.3997 -13.9691 -13.9691 -13.3757 -13.3757 -13.2109 -13.2109 -12.9724 -12.9724 -6.8647 -6.8647 -6.6827 -6.6827 -6.5368 -6.5368 -6.1678 -6.1678 -5.5310 -5.5310 -5.1408 -5.1408 -5.0807 -5.0807 -4.8266 -4.8266 -3.7674 -3.7674 -2.7032 -2.7032 -1.3292 -1.3292 -0.7204 -0.7204 5.0752 5.0752 5.9331 5.9331 6.7426 6.7426 7.0057 7.0057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0659-0.1767 ( 12285 PWs) bands (ev): -98.4145 -98.4145 -98.3979 -98.3979 -14.1226 -14.1226 -13.4115 -13.4115 -13.2352 -13.2352 -12.8551 -12.8551 -6.7952 -6.7952 -6.4239 -6.4239 -6.2045 -6.2045 -6.1166 -6.1166 -5.4270 -5.4270 -5.2742 -5.2742 -5.2449 -5.2449 -4.7091 -4.7091 -4.1136 -4.1136 -2.7125 -2.7125 -1.4164 -1.4164 -0.5771 -0.5771 4.5904 4.5904 5.4086 5.4086 6.6248 6.6248 6.9321 6.9321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0659 0.0715 ( 12283 PWs) bands (ev): -98.4149 -98.4149 -98.3975 -98.3975 -14.1584 -14.1584 -13.4301 -13.4301 -13.2417 -13.2417 -12.8266 -12.8266 -6.7618 -6.7618 -6.3321 -6.3321 -6.2230 -6.2230 -5.8266 -5.8266 -5.6847 -5.6847 -5.3034 -5.3034 -5.1521 -5.1521 -4.6795 -4.6795 -4.2245 -4.2245 -2.7327 -2.7327 -1.4333 -1.4333 -0.5637 -0.5637 4.4937 4.4937 5.2788 5.2788 6.6317 6.6317 6.8983 6.8983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2229 0.5132 ( 12272 PWs) bands (ev): -98.4117 -98.4117 -98.4008 -98.4008 -13.8669 -13.8669 -13.3564 -13.3564 -13.2190 -13.2190 -13.0394 -13.0394 -6.8815 -6.8815 -6.7998 -6.7998 -6.6711 -6.6711 -6.2226 -6.2226 -5.5586 -5.5586 -5.0742 -5.0742 -5.0096 -5.0096 -4.8955 -4.8955 -3.5909 -3.5909 -2.7126 -2.7126 -1.3033 -1.3033 -0.7956 -0.7956 5.3924 5.3924 6.2250 6.2250 6.6575 6.6575 6.9802 6.9802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2229 0.7613 ( 12268 PWs) bands (ev): -98.4086 -98.4086 -98.4038 -98.4038 -13.6149 -13.6149 -13.2954 -13.2954 -13.2550 -13.2550 -13.2181 -13.2181 -7.0240 -7.0240 -6.9578 -6.9578 -6.8114 -6.8114 -6.5004 -6.5004 -5.4377 -5.4377 -5.1233 -5.1233 -4.9167 -4.9167 -4.8735 -4.8735 -3.1868 -3.1868 -2.8152 -2.8152 -1.1376 -1.1376 -0.9474 -0.9474 5.8822 5.8822 6.5338 6.5338 6.6760 6.6760 7.0616 7.0616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2229 1.0094 ( 12255 PWs) bands (ev): -98.4072 -98.4072 -98.4052 -98.4052 -13.4968 -13.4968 -13.3548 -13.3548 -13.2723 -13.2723 -13.2371 -13.2371 -7.0659 -7.0659 -7.0364 -7.0364 -6.7508 -6.7508 -6.6252 -6.6252 -5.3430 -5.3430 -5.2173 -5.2173 -4.8737 -4.8737 -4.8521 -4.8521 -3.0192 -3.0192 -2.8767 -2.8767 -1.0694 -1.0694 -1.0033 -1.0033 6.0929 6.0929 6.3616 6.3616 6.7811 6.7811 7.1119 7.1119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2229 1.2576 ( 12261 PWs) bands (ev): -98.4104 -98.4104 -98.4020 -98.4020 -13.7404 -13.7404 -13.3569 -13.3569 -13.2085 -13.2085 -13.1285 -13.1285 -6.9640 -6.9640 -6.8540 -6.8540 -6.8361 -6.8361 -6.3288 -6.3288 -5.5247 -5.5247 -5.0021 -5.0021 -4.9922 -4.9922 -4.9008 -4.9008 -3.3388 -3.3388 -2.7288 -2.7288 -1.2007 -1.2007 -0.9140 -0.9140 5.7776 5.7776 6.2472 6.2472 6.8528 6.8528 6.9873 6.9873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2229-0.4794 ( 12274 PWs) bands (ev): -98.4130 -98.4130 -98.3994 -98.3994 -13.9560 -13.9560 -13.4239 -13.4239 -13.2219 -13.2219 -12.9528 -12.9528 -6.8405 -6.8405 -6.6880 -6.6880 -6.4820 -6.4820 -6.1185 -6.1185 -5.5151 -5.5151 -5.2072 -5.2072 -5.0668 -5.0668 -4.8119 -4.8119 -3.7356 -3.7356 -2.7099 -2.7099 -1.3425 -1.3425 -0.8074 -0.8074 5.3039 5.3039 5.9525 5.9525 6.6984 6.6984 6.8908 6.8908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2229-0.2312 ( 12283 PWs) bands (ev): -98.4146 -98.4146 -98.3978 -98.3978 -14.1008 -14.1008 -13.4497 -13.4497 -13.2540 -13.2540 -12.8406 -12.8406 -6.7797 -6.7797 -6.4119 -6.4119 -6.1627 -6.1627 -6.0453 -6.0453 -5.5007 -5.5007 -5.2646 -5.2646 -5.2459 -5.2459 -4.6934 -4.6934 -4.0954 -4.0954 -2.7252 -2.7252 -1.4532 -1.4532 -0.6639 -0.6639 4.7880 4.7880 5.5467 5.5467 6.5487 6.5487 6.7268 6.7268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2229 0.0169 ( 12291 PWs) bands (ev): -98.4149 -98.4149 -98.3975 -98.3975 -14.1384 -14.1384 -13.4390 -13.4390 -13.2686 -13.2686 -12.8125 -12.8125 -6.7748 -6.7748 -6.3337 -6.3337 -6.1898 -6.1898 -5.8744 -5.8744 -5.6453 -5.6453 -5.3061 -5.3061 -5.1710 -5.1710 -4.6655 -4.6655 -4.2080 -4.2080 -2.7095 -2.7095 -1.4925 -1.4925 -0.5760 -0.5760 4.5959 4.5959 5.3932 5.3932 6.4919 6.4919 6.7054 6.7054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2229 0.2650 ( 12284 PWs) bands (ev): -98.4139 -98.4139 -98.3985 -98.3985 -14.0554 -14.0554 -13.4056 -13.4056 -13.2501 -13.2501 -12.8819 -12.8819 -6.8288 -6.8288 -6.5268 -6.5268 -6.2840 -6.2840 -6.1566 -6.1566 -5.3942 -5.3942 -5.3126 -5.3126 -5.1842 -5.1842 -4.7396 -4.7396 -3.9739 -3.9739 -2.6878 -2.6878 -1.4376 -1.4376 -0.6371 -0.6371 4.8593 4.8593 5.6775 5.6775 6.5153 6.5153 6.8029 6.8029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3798 0.7067 ( 12275 PWs) bands (ev): -98.4082 -98.4082 -98.4043 -98.4043 -13.5840 -13.5840 -13.2966 -13.2966 -13.2698 -13.2698 -13.2281 -13.2281 -7.0159 -7.0159 -6.9345 -6.9345 -6.7754 -6.7754 -6.5534 -6.5534 -5.3975 -5.3975 -5.1733 -5.1733 -4.9297 -4.9297 -4.8785 -4.8785 -3.1844 -3.1844 -2.8834 -2.8834 -1.1376 -1.1376 -0.9645 -0.9645 5.9982 5.9982 6.3229 6.3229 6.8662 6.8662 7.0297 7.0297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3798 0.9549 ( 12269 PWs) bands (ev): -98.4077 -98.4077 -98.4047 -98.4047 -13.5471 -13.5471 -13.3225 -13.3225 -13.2741 -13.2741 -13.2233 -13.2233 -7.0360 -7.0360 -7.0134 -7.0134 -6.7760 -6.7760 -6.5712 -6.5712 -5.3936 -5.3936 -5.1816 -5.1816 -4.8866 -4.8866 -4.8640 -4.8640 -3.1047 -3.1047 -2.8677 -2.8677 -1.0977 -1.0977 -0.9754 -0.9754 5.9611 5.9611 6.4407 6.4407 6.8132 6.8132 7.1167 7.1167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3798 1.2030 ( 12263 PWs) bands (ev): -98.4109 -98.4109 -98.4015 -98.4015 -13.7726 -13.7726 -13.3705 -13.3705 -13.2064 -13.2064 -13.1005 -13.1005 -6.9410 -6.9410 -6.8518 -6.8518 -6.8007 -6.8007 -6.2833 -6.2833 -5.5456 -5.5456 -5.0125 -5.0125 -4.9742 -4.9742 -4.9138 -4.9138 -3.3843 -3.3843 -2.7189 -2.7189 -1.2130 -1.2130 -0.9079 -0.9079 5.7492 5.7492 6.1635 6.1635 6.8677 6.8677 6.9407 6.9407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3798 1.4511 ( 12267 PWs) bands (ev): -98.4133 -98.4133 -98.3991 -98.3991 -13.9535 -13.9535 -13.4612 -13.4612 -13.2240 -13.2240 -12.9386 -12.9386 -6.8108 -6.8108 -6.6817 -6.6817 -6.4337 -6.4337 -6.0829 -6.0829 -5.5009 -5.5009 -5.2526 -5.2526 -5.0674 -5.0674 -4.8002 -4.8002 -3.7282 -3.7282 -2.7271 -2.7271 -1.3402 -1.3402 -0.8746 -0.8746 5.5844 5.5844 5.8198 5.8198 6.4506 6.4506 6.9110 6.9110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3798-0.2858 ( 12267 PWs) bands (ev): -98.4147 -98.4147 -98.3977 -98.3977 -14.0715 -14.0715 -13.4960 -13.4960 -13.2605 -13.2605 -12.8377 -12.8377 -6.7532 -6.7532 -6.4124 -6.4124 -6.1023 -6.1023 -5.9995 -5.9995 -5.5680 -5.5680 -5.2592 -5.2592 -5.2438 -5.2438 -4.6885 -4.6885 -4.0574 -4.0574 -2.7613 -2.7613 -1.4536 -1.4536 -0.7854 -0.7854 5.0724 5.0724 5.6930 5.6930 6.3400 6.3400 6.8254 6.8254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3798-0.0377 ( 12268 PWs) bands (ev): -98.4148 -98.4148 -98.3976 -98.3976 -14.0995 -14.0995 -13.4690 -13.4690 -13.2833 -13.2833 -12.8129 -12.8129 -6.7723 -6.7723 -6.3610 -6.3610 -6.1340 -6.1340 -5.9308 -5.9308 -5.6116 -5.6116 -5.2865 -5.2865 -5.2115 -5.2115 -4.6650 -4.6650 -4.1419 -4.1419 -2.7203 -2.7203 -1.5116 -1.5116 -0.6736 -0.6736 4.8352 4.8352 5.6058 5.6058 6.3999 6.3999 6.6233 6.6233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3798 0.2105 ( 12265 PWs) bands (ev): -98.4136 -98.4136 -98.3988 -98.3988 -14.0186 -14.0186 -13.4054 -13.4054 -13.2726 -13.2726 -12.8867 -12.8867 -6.8397 -6.8397 -6.5652 -6.5652 -6.3199 -6.3199 -6.1418 -6.1418 -5.4319 -5.4319 -5.2951 -5.2951 -5.1595 -5.1595 -4.7503 -4.7503 -3.9167 -3.9167 -2.6707 -2.6707 -1.4749 -1.4749 -0.6657 -0.6657 5.0413 5.0413 5.8316 5.8316 6.3920 6.3920 6.7091 6.7091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3798 0.4586 ( 12263 PWs) bands (ev): -98.4113 -98.4113 -98.4011 -98.4011 -13.8349 -13.8349 -13.3337 -13.3337 -13.2404 -13.2404 -13.0595 -13.0595 -6.8666 -6.8666 -6.8285 -6.8285 -6.6717 -6.6717 -6.2762 -6.2762 -5.5360 -5.5360 -5.0763 -5.0763 -4.9977 -4.9977 -4.9281 -4.9281 -3.5674 -3.5674 -2.7249 -2.7249 -1.3336 -1.3336 -0.7957 -0.7957 5.5357 5.5357 6.3747 6.3747 6.3897 6.3897 6.9847 6.9847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5619-0.4547 ( 12262 PWs) bands (ev): -98.4082 -98.4082 -98.4043 -98.4043 -13.6076 -13.6076 -13.2902 -13.2902 -13.2698 -13.2698 -13.2064 -13.2064 -6.9943 -6.9943 -6.9756 -6.9756 -6.8035 -6.8035 -6.5037 -6.5037 -5.4604 -5.4604 -5.1403 -5.1403 -4.9229 -4.9229 -4.8630 -4.8630 -3.2223 -3.2223 -2.8655 -2.8655 -1.1341 -1.1341 -0.9287 -0.9287 5.7870 5.7870 6.5704 6.5704 6.8028 6.8028 7.0869 7.0869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5619-0.2066 ( 12255 PWs) bands (ev): -98.4113 -98.4113 -98.4011 -98.4011 -13.8306 -13.8306 -13.3594 -13.3594 -13.1982 -13.1982 -13.0745 -13.0745 -6.9161 -6.9161 -6.8186 -6.8186 -6.7644 -6.7644 -6.2385 -6.2385 -5.5795 -5.5795 -5.0125 -5.0125 -4.9843 -4.9843 -4.9152 -4.9152 -3.4919 -3.4919 -2.7191 -2.7191 -1.2300 -1.2300 -0.8510 -0.8510 5.4861 5.4861 6.2100 6.2100 6.9913 6.9913 7.0018 7.0018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5619 0.0416 ( 12268 PWs) bands (ev): -98.4136 -98.4136 -98.3988 -98.3988 -13.9830 -13.9830 -13.4640 -13.4640 -13.2168 -13.2168 -12.9283 -12.9283 -6.7963 -6.7963 -6.6397 -6.6397 -6.3886 -6.3886 -6.0883 -6.0883 -5.4721 -5.4721 -5.2699 -5.2699 -5.0958 -5.0958 -4.7875 -4.7875 -3.7769 -3.7769 -2.7433 -2.7433 -1.3237 -1.3237 -0.8779 -0.8779 5.4590 5.4590 5.8759 5.8759 6.3220 6.3220 6.9801 6.9801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5619 0.2897 ( 12256 PWs) bands (ev): -98.4148 -98.4148 -98.3976 -98.3976 -14.0605 -14.0605 -13.5217 -13.5217 -13.2522 -13.2522 -12.8445 -12.8445 -6.7238 -6.7238 -6.4163 -6.4163 -6.0699 -6.0699 -5.9662 -5.9662 -5.6153 -5.6153 -5.2493 -5.2493 -5.2438 -5.2438 -4.6941 -4.6941 -4.0341 -4.0341 -2.8009 -2.8009 -1.4163 -1.4163 -0.8767 -0.8767 5.4210 5.4210 5.5673 5.5673 6.2045 6.2045 6.9277 6.9277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5619-1.4472 ( 12253 PWs) bands (ev): -98.4147 -98.4147 -98.3977 -98.3977 -14.0602 -14.0602 -13.5006 -13.5006 -13.2792 -13.2792 -12.8283 -12.8283 -6.7571 -6.7571 -6.4088 -6.4088 -6.0822 -6.0822 -6.0012 -6.0012 -5.5714 -5.5714 -5.2625 -5.2625 -5.2497 -5.2497 -4.6810 -4.6810 -4.0534 -4.0534 -2.7561 -2.7561 -1.4730 -1.4730 -0.7988 -0.7988 5.1391 5.1391 5.7233 5.7233 6.3755 6.3755 6.7615 6.7615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5619-1.1991 ( 12276 PWs) bands (ev): -98.4133 -98.4133 -98.3991 -98.3991 -13.9709 -13.9709 -13.4203 -13.4203 -13.2778 -13.2778 -12.9056 -12.9056 -6.8382 -6.8382 -6.6251 -6.6251 -6.3813 -6.3813 -6.1158 -6.1158 -5.4731 -5.4731 -5.2726 -5.2726 -5.1151 -5.1151 -4.7751 -4.7751 -3.8203 -3.8203 -2.6800 -2.6800 -1.4563 -1.4563 -0.7496 -0.7496 5.2997 5.2997 5.9742 5.9742 6.4603 6.4603 6.6385 6.6385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5619-0.9510 ( 12275 PWs) bands (ev): -98.4109 -98.4109 -98.4016 -98.4016 -13.7910 -13.7910 -13.3248 -13.3248 -13.2529 -13.2529 -13.0875 -13.0875 -6.8732 -6.8732 -6.8467 -6.8467 -6.6895 -6.6895 -6.3280 -6.3280 -5.5092 -5.5092 -5.0762 -5.0762 -4.9735 -4.9735 -4.9627 -4.9627 -3.5034 -3.5034 -2.7428 -2.7428 -1.3315 -1.3315 -0.8330 -0.8330 5.7716 5.7716 6.2981 6.2981 6.4808 6.4808 6.9760 6.9760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5619-0.7028 ( 12284 PWs) bands (ev): -98.4077 -98.4077 -98.4047 -98.4047 -13.5467 -13.5467 -13.3419 -13.3419 -13.2493 -13.2493 -13.2370 -13.2370 -7.0199 -7.0199 -6.9015 -6.9015 -6.7294 -6.7294 -6.6134 -6.6134 -5.3511 -5.3511 -5.2310 -5.2310 -4.9579 -4.9579 -4.8650 -4.8650 -3.1619 -3.1619 -2.9562 -2.9562 -1.1242 -1.1242 -0.9957 -0.9957 6.1544 6.1544 6.2213 6.2213 6.9710 6.9710 7.0773 7.0773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4050-0.2611 ( 12263 PWs) bands (ev): -98.4117 -98.4117 -98.4007 -98.4007 -13.8945 -13.8945 -13.3404 -13.3404 -13.1889 -13.1889 -13.0495 -13.0495 -6.8981 -6.8981 -6.7647 -6.7647 -6.7192 -6.7192 -6.2168 -6.2168 -5.5932 -5.5932 -5.0356 -5.0356 -5.0046 -5.0046 -4.8964 -4.8964 -3.6246 -3.6246 -2.7200 -2.7200 -1.2541 -1.2541 -0.7599 -0.7599 5.2004 5.2004 6.1298 6.1298 6.9835 6.9835 7.1402 7.1402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4050-0.0130 ( 12289 PWs) bands (ev): -98.4139 -98.4139 -98.3986 -98.3986 -14.0368 -14.0368 -13.4388 -13.4388 -13.2058 -13.2058 -12.9176 -12.9176 -6.7960 -6.7960 -6.5718 -6.5718 -6.3395 -6.3395 -6.1313 -6.1313 -5.4184 -5.4184 -5.2825 -5.2825 -5.1426 -5.1426 -4.7721 -4.7721 -3.8786 -3.8786 -2.7478 -2.7478 -1.3135 -1.3135 -0.7994 -0.7994 5.0805 5.0805 5.7637 5.7637 6.5747 6.5747 7.1567 7.1568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4050 0.2351 ( 12314 PWs) bands (ev): -98.4149 -98.4149 -98.3975 -98.3975 -14.0820 -14.0820 -13.5108 -13.5108 -13.2329 -13.2329 -12.8547 -12.8547 -6.7074 -6.7074 -6.4096 -6.4096 -6.1156 -6.1156 -5.8957 -5.8957 -5.6562 -5.6562 -5.2528 -5.2528 -5.2221 -5.2221 -4.7032 -4.7032 -4.0523 -4.0523 -2.8196 -2.8196 -1.3688 -1.3688 -0.8839 -0.8839 5.2446 5.2446 5.8200 5.8200 5.9263 5.9263 7.1362 7.1362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4050 0.4833 ( 12276 PWs) bands (ev): -98.4146 -98.4146 -98.3978 -98.3978 -14.0419 -14.0419 -13.5108 -13.5108 -13.2572 -13.2572 -12.8536 -12.8536 -6.7402 -6.7402 -6.4621 -6.4621 -6.0833 -6.0833 -6.0631 -6.0631 -5.5136 -5.5136 -5.3000 -5.3000 -5.2178 -5.2178 -4.7076 -4.7076 -3.9779 -3.9779 -2.7861 -2.7861 -1.4026 -1.4026 -0.8861 -0.8861 5.5011 5.5011 5.5794 5.5794 6.3178 6.3178 6.7869 6.7869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4050-1.2537 ( 12269 PWs) bands (ev): -98.4130 -98.4130 -98.3994 -98.3994 -13.9278 -13.9278 -13.4350 -13.4350 -13.2638 -13.2638 -12.9354 -12.9354 -6.8295 -6.8295 -6.6971 -6.6971 -6.4616 -6.4616 -6.1051 -6.1051 -5.5120 -5.5120 -5.2265 -5.2265 -5.0678 -5.0678 -4.8092 -4.8092 -3.7119 -3.7119 -2.7008 -2.7008 -1.3870 -1.3870 -0.8430 -0.8430 5.5667 5.5667 5.9642 5.9642 6.6316 6.6316 6.6766 6.6766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4050-1.0055 ( 12264 PWs) bands (ev): -98.4104 -98.4104 -98.4020 -98.4020 -13.7436 -13.7436 -13.3267 -13.3267 -13.2516 -13.2516 -13.1202 -13.1202 -6.9281 -6.9281 -6.8317 -6.8317 -6.7476 -6.7476 -6.3641 -6.3641 -5.4893 -5.4893 -5.0500 -5.0500 -5.0142 -5.0142 -4.9269 -4.9269 -3.4107 -3.4107 -2.7562 -2.7562 -1.2862 -1.2862 -0.8844 -0.8844 5.9806 5.9806 6.3635 6.3635 6.3871 6.3871 6.9374 6.9374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4050-0.7574 ( 12292 PWs) bands (ev): -98.4072 -98.4072 -98.4052 -98.4052 -13.5056 -13.5056 -13.3842 -13.3842 -13.2421 -13.2421 -13.2381 -13.2381 -7.0351 -7.0351 -6.8988 -6.8988 -6.6904 -6.6904 -6.6621 -6.6621 -5.3104 -5.3104 -5.2801 -5.2801 -4.9673 -4.9673 -4.8472 -4.8472 -3.1124 -3.1124 -3.0053 -3.0053 -1.0932 -1.0932 -1.0258 -1.0258 6.0753 6.0753 6.4260 6.4260 6.8645 6.8645 7.0830 7.0830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4050-0.5093 ( 12283 PWs) bands (ev): -98.4086 -98.4086 -98.4038 -98.4038 -13.6638 -13.6638 -13.2671 -13.2671 -13.2566 -13.2566 -13.1938 -13.1938 -6.9681 -6.9681 -6.9153 -6.9153 -6.8394 -6.8394 -6.4445 -6.4445 -5.5164 -5.5164 -5.0952 -5.0952 -4.9647 -4.9647 -4.8608 -4.8608 -3.3282 -3.3282 -2.8543 -2.8543 -1.1668 -1.1668 -0.8778 -0.8778 5.6260 5.6260 6.7274 6.7274 6.7702 6.7702 6.9978 6.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2480-0.0676 ( 12300 PWs) bands (ev): -98.4141 -98.4141 -98.3983 -98.3983 -14.0891 -14.0891 -13.4107 -13.4107 -13.2019 -13.2019 -12.9011 -12.9011 -6.7989 -6.7989 -6.5042 -6.5042 -6.2807 -6.2807 -6.1776 -6.1776 -5.3557 -5.3557 -5.3132 -5.3132 -5.1887 -5.1887 -4.7531 -4.7531 -3.9960 -3.9960 -2.7383 -2.7383 -1.3281 -1.3281 -0.6734 -0.6734 4.7464 4.7464 5.5280 5.5280 6.8934 6.8934 7.1425 7.1425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2480 0.1806 ( 12321 PWs) bands (ev): -98.4149 -98.4149 -98.3975 -98.3975 -14.1208 -14.1208 -13.4778 -13.4778 -13.2164 -13.2164 -12.8579 -12.8579 -6.7146 -6.7146 -6.3851 -6.3851 -6.1784 -6.1784 -5.8232 -5.8232 -5.7034 -5.7034 -5.2664 -5.2664 -5.1873 -5.1873 -4.7060 -4.7060 -4.1131 -4.1131 -2.8080 -2.8080 -1.3504 -1.3504 -0.7902 -0.7902 4.8927 4.8927 5.5239 5.5239 6.3782 6.3782 7.1542 7.1542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2480 0.4287 ( 12289 PWs) bands (ev): -98.4145 -98.4145 -98.3979 -98.3979 -14.0494 -14.0494 -13.4927 -13.4927 -13.2280 -13.2280 -12.8788 -12.8788 -6.7413 -6.7413 -6.4980 -6.4980 -6.1630 -6.1630 -6.0823 -6.0823 -5.4461 -5.4461 -5.3253 -5.3253 -5.1930 -5.1930 -4.7323 -4.7323 -3.9459 -3.9459 -2.7890 -2.7890 -1.3487 -1.3487 -0.8833 -0.8833 5.3135 5.3135 5.8533 5.8533 6.0629 6.0629 7.0582 7.0582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2480 0.6768 ( 12259 PWs) bands (ev): -98.4127 -98.4127 -98.3997 -98.3997 -13.9017 -13.9017 -13.4355 -13.4355 -13.2360 -13.2360 -12.9701 -12.9701 -6.8268 -6.8268 -6.7599 -6.7599 -6.5456 -6.5456 -6.1176 -6.1176 -5.5440 -5.5440 -5.1650 -5.1650 -5.0288 -5.0288 -4.8438 -4.8438 -3.6249 -3.6249 -2.7136 -2.7136 -1.3100 -1.3100 -0.8980 -0.8980 5.7894 5.7894 5.8286 5.8286 6.6044 6.6044 6.7656 6.7656 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2480-1.0601 ( 12254 PWs) bands (ev): -98.4100 -98.4100 -98.4024 -98.4024 -13.7010 -13.7010 -13.3312 -13.3312 -13.2394 -13.2394 -13.1532 -13.1532 -6.9812 -6.9812 -6.8316 -6.8316 -6.8254 -6.8254 -6.3908 -6.3908 -5.4824 -5.4824 -5.0468 -5.0468 -4.9982 -4.9982 -4.8967 -4.8967 -3.3124 -3.3124 -2.7594 -2.7594 -1.2186 -1.2186 -0.9269 -0.9269 6.0540 6.0540 6.1937 6.1937 6.6046 6.6046 6.9579 6.9579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2480-0.8120 ( 12286 PWs) bands (ev): -98.4067 -98.4067 -98.4057 -98.4057 -13.4647 -13.4647 -13.4179 -13.4179 -13.2452 -13.2452 -13.2363 -13.2363 -7.0532 -7.0532 -6.9486 -6.9486 -6.6839 -6.6839 -6.6678 -6.6678 -5.3097 -5.3097 -5.2857 -5.2857 -4.9396 -4.9396 -4.8371 -4.8371 -3.0434 -3.0434 -3.0157 -3.0157 -1.0556 -1.0556 -1.0431 -1.0431 6.0720 6.0720 6.4807 6.4807 6.6825 6.6825 7.1378 7.1378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2480-0.5638 ( 12282 PWs) bands (ev): -98.4091 -98.4091 -98.4033 -98.4033 -13.7042 -13.7042 -13.2725 -13.2725 -13.2235 -13.2235 -13.1897 -13.1897 -6.9418 -6.9418 -6.8966 -6.8966 -6.8558 -6.8558 -6.4044 -6.4044 -5.5447 -5.5447 -5.0629 -5.0629 -4.9766 -4.9766 -4.8713 -4.8713 -3.3844 -3.3844 -2.8287 -2.8287 -1.1856 -1.1856 -0.8464 -0.8464 5.5381 5.5381 6.6790 6.6790 6.8125 6.8125 6.9712 6.9712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2480-0.3157 ( 12282 PWs) bands (ev): -98.4120 -98.4120 -98.4004 -98.4004 -13.9442 -13.9442 -13.3312 -13.3312 -13.1871 -13.1871 -13.0236 -13.0236 -6.8858 -6.8858 -6.7164 -6.7164 -6.6616 -6.6616 -6.2138 -6.2138 -5.5788 -5.5788 -5.0723 -5.0723 -5.0270 -5.0270 -4.8721 -4.8721 -3.7309 -3.7309 -2.7160 -2.7160 -1.2813 -1.2813 -0.6831 -0.6831 4.9976 4.9976 6.0135 6.0135 6.8311 6.8311 7.2328 7.2328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1821 0.2520 ( 12281 PWs) bands (ev): -98.4149 -98.4149 -98.3975 -98.3975 -14.0874 -14.0874 -13.5166 -13.5166 -13.2293 -13.2293 -12.8502 -12.8502 -6.7098 -6.7098 -6.3906 -6.3906 -6.1083 -6.1083 -5.8158 -5.8158 -5.7455 -5.7455 -5.2594 -5.2594 -5.2047 -5.2047 -4.6957 -4.6957 -4.0787 -4.0787 -2.8114 -2.8114 -1.4049 -1.4049 -0.8452 -0.8452 5.1774 5.1774 5.6846 5.6846 6.0482 6.0482 7.0748 7.0748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1821 0.5002 ( 12273 PWs) bands (ev): -98.4143 -98.4143 -98.3981 -98.3981 -14.0243 -14.0243 -13.5020 -13.5020 -13.2263 -13.2263 -12.8866 -12.8866 -6.7564 -6.7564 -6.5344 -6.5344 -6.2033 -6.2033 -6.0676 -6.0676 -5.4235 -5.4235 -5.3677 -5.3677 -5.1606 -5.1606 -4.7390 -4.7390 -3.9001 -3.9001 -2.7722 -2.7722 -1.3781 -1.3781 -0.8771 -0.8771 5.5476 5.5476 5.6365 5.6365 6.1703 6.1703 7.0331 7.0332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1821 0.7483 ( 12265 PWs) bands (ev): -98.4124 -98.4124 -98.4000 -98.4000 -13.8900 -13.8900 -13.4151 -13.4151 -13.2232 -13.2232 -12.9941 -12.9941 -6.8506 -6.8506 -6.7817 -6.7817 -6.5881 -6.5881 -6.1477 -6.1477 -5.5484 -5.5484 -5.1469 -5.1469 -5.0087 -5.0087 -4.8601 -4.8601 -3.6063 -3.6063 -2.7060 -2.7060 -1.3113 -1.3113 -0.8584 -0.8584 5.5508 5.5508 6.0361 6.0361 6.7199 6.7199 6.9100 6.9100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1821 0.9964 ( 12263 PWs) bands (ev): -98.4096 -98.4096 -98.4029 -98.4029 -13.6905 -13.6905 -13.3057 -13.3057 -13.2230 -13.2230 -13.1895 -13.1895 -6.9728 -6.9728 -6.8662 -6.8662 -6.8263 -6.8263 -6.4248 -6.4248 -5.4779 -5.4779 -5.0713 -5.0713 -4.9663 -4.9663 -4.9050 -4.9050 -3.3179 -3.3179 -2.7910 -2.7910 -1.2046 -1.2046 -0.9050 -0.9050 5.8013 5.8013 6.4966 6.4966 6.6299 6.6299 6.9992 6.9992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1821-0.7405 ( 12277 PWs) bands (ev): -98.4062 -98.4062 -98.4062 -98.4062 -13.4530 -13.4530 -13.4432 -13.4432 -13.2372 -13.2372 -13.2300 -13.2300 -7.0040 -7.0040 -6.9688 -6.9688 -6.6954 -6.6954 -6.6650 -6.6650 -5.3131 -5.3131 -5.2808 -5.2808 -4.9131 -4.9131 -4.8769 -4.8769 -3.0634 -3.0634 -3.0439 -3.0439 -1.0537 -1.0537 -1.0411 -1.0411 6.0781 6.0781 6.2129 6.2129 7.0492 7.0492 7.1104 7.1104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1821-0.4924 ( 12288 PWs) bands (ev): -98.4096 -98.4096 -98.4029 -98.4029 -13.7243 -13.7243 -13.2828 -13.2828 -13.2074 -13.2074 -13.1910 -13.1910 -6.9066 -6.9066 -6.8795 -6.8795 -6.8388 -6.8388 -6.3995 -6.3995 -5.5206 -5.5206 -5.0569 -5.0569 -4.9609 -4.9609 -4.9268 -4.9268 -3.4077 -3.4077 -2.8117 -2.8117 -1.2189 -1.2189 -0.8496 -0.8496 5.6004 5.6004 6.4928 6.4928 6.6770 6.6770 7.1001 7.1001 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1821-0.2442 ( 12279 PWs) bands (ev): -98.4124 -98.4124 -98.4000 -98.4000 -13.9408 -13.9408 -13.3643 -13.3643 -13.2162 -13.2162 -12.9907 -12.9907 -6.8725 -6.8725 -6.7173 -6.7173 -6.5781 -6.5781 -6.1821 -6.1821 -5.5476 -5.5476 -5.1164 -5.1164 -5.0630 -5.0630 -4.8462 -4.8462 -3.7240 -3.7240 -2.7019 -2.7019 -1.3320 -1.3320 -0.7284 -0.7284 5.1507 5.1507 6.0286 6.0286 6.6560 6.6560 7.0047 7.0047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1821 0.0039 ( 12296 PWs) bands (ev): -98.4143 -98.4143 -98.3981 -98.3981 -14.0644 -14.0644 -13.4575 -13.4575 -13.2274 -13.2274 -12.8786 -12.8786 -6.7813 -6.7813 -6.4963 -6.4963 -6.2100 -6.2100 -6.1087 -6.1087 -5.4039 -5.4039 -5.3415 -5.3415 -5.1899 -5.1899 -4.7306 -4.7306 -3.9779 -3.9779 -2.7447 -2.7447 -1.3886 -1.3886 -0.7539 -0.7539 4.9869 4.9869 5.6742 5.6742 6.5442 6.5442 6.9008 6.9008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0251 0.4456 ( 12266 PWs) bands (ev): -98.4141 -98.4141 -98.3983 -98.3983 -14.0149 -14.0149 -13.4868 -13.4868 -13.2279 -13.2279 -12.8945 -12.8945 -6.7761 -6.7761 -6.5612 -6.5612 -6.2600 -6.2600 -6.0716 -6.0716 -5.4033 -5.4033 -5.3752 -5.3752 -5.1430 -5.1430 -4.7486 -4.7486 -3.8740 -3.8740 -2.7541 -2.7541 -1.3784 -1.3784 -0.8537 -0.8537 5.3851 5.3851 5.7696 5.7696 6.2980 6.2980 7.0030 7.0030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0251 0.6937 ( 12270 PWs) bands (ev): -98.4120 -98.4120 -98.4004 -98.4004 -13.8574 -13.8574 -13.4139 -13.4139 -13.2078 -13.2078 -13.0247 -13.0247 -6.8538 -6.8538 -6.8347 -6.8347 -6.6557 -6.6557 -6.1704 -6.1704 -5.5613 -5.5613 -5.1070 -5.1070 -4.9699 -4.9699 -4.8910 -4.8910 -3.5272 -3.5272 -2.7089 -2.7089 -1.2677 -1.2677 -0.8929 -0.8929 5.7100 5.7100 5.9690 5.9690 6.6955 6.6955 6.9111 6.9112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0251 0.9419 ( 12260 PWs) bands (ev): -98.4091 -98.4091 -98.4033 -98.4033 -13.6486 -13.6486 -13.3097 -13.3097 -13.2220 -13.2220 -13.2131 -13.2131 -7.0145 -7.0145 -6.9363 -6.9363 -6.8274 -6.8274 -6.4568 -6.4568 -5.4654 -5.4654 -5.0905 -5.0905 -4.9299 -4.9299 -4.8772 -4.8772 -3.2239 -3.2239 -2.7861 -2.7861 -1.1527 -1.1527 -0.9342 -0.9342 5.8346 5.8346 6.5461 6.5461 6.6573 6.6573 7.0674 7.0674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0251 1.1900 ( 12269 PWs) bands (ev): -98.4067 -98.4067 -98.4057 -98.4057 -13.4757 -13.4757 -13.4045 -13.4045 -13.2464 -13.2464 -13.2355 -13.2355 -7.0245 -7.0245 -7.0012 -7.0012 -6.7100 -6.7100 -6.6559 -6.6559 -5.3174 -5.3174 -5.2633 -5.2633 -4.8903 -4.8903 -4.8743 -4.8743 -3.0510 -3.0510 -2.9775 -2.9775 -1.0633 -1.0633 -1.0225 -1.0225 6.1190 6.1190 6.1992 6.1992 7.0160 7.0160 7.0591 7.0591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0251-0.5469 ( 12277 PWs) bands (ev): -98.4100 -98.4100 -98.4024 -98.4024 -13.7429 -13.7429 -13.2999 -13.2999 -13.2217 -13.2217 -13.1568 -13.1568 -6.9160 -6.9160 -6.8531 -6.8531 -6.8029 -6.8029 -6.3799 -6.3799 -5.5112 -5.5112 -5.0455 -5.0455 -4.9730 -4.9730 -4.9434 -4.9434 -3.4231 -3.4231 -2.7847 -2.7847 -1.2479 -1.2479 -0.8533 -0.8533 5.6612 5.6612 6.4299 6.4299 6.6224 6.6224 7.0577 7.0577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0251-0.2988 ( 12271 PWs) bands (ev): -98.4127 -98.4127 -98.3997 -98.3997 -13.9615 -13.9615 -13.3696 -13.3696 -13.2456 -13.2456 -12.9551 -12.9551 -6.8627 -6.8627 -6.6771 -6.6771 -6.4914 -6.4914 -6.1760 -6.1760 -5.5152 -5.5152 -5.1725 -5.1725 -5.0937 -5.0937 -4.8187 -4.8187 -3.7866 -3.7866 -2.6844 -2.6844 -1.4017 -1.4017 -0.6958 -0.6958 5.1476 5.1476 5.9959 5.9959 6.4328 6.4328 6.9069 6.9069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0251-0.0507 ( 12285 PWs) bands (ev): -98.4145 -98.4145 -98.3979 -98.3979 -14.0859 -14.0859 -13.4433 -13.4433 -13.2643 -13.2643 -12.8421 -12.8421 -6.7944 -6.7944 -6.4351 -6.4351 -6.1600 -6.1600 -6.0913 -6.0913 -5.4576 -5.4576 -5.2938 -5.2938 -5.2369 -5.2369 -4.6969 -4.6969 -4.0671 -4.0671 -2.7075 -2.7075 -1.4720 -1.4720 -0.6580 -0.6580 4.8328 4.8328 5.6047 5.6047 6.5266 6.5266 6.6525 6.6525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0251 0.1975 ( 12273 PWs) bands (ev): -98.4149 -98.4149 -98.3975 -98.3975 -14.0999 -14.0999 -13.4931 -13.4931 -13.2555 -13.2555 -12.8282 -12.8282 -6.7402 -6.7402 -6.3623 -6.3623 -6.1258 -6.1258 -5.8318 -5.8318 -5.7166 -5.7166 -5.2807 -5.2807 -5.1933 -5.1933 -4.6767 -4.6767 -4.1276 -4.1276 -2.7695 -2.7695 -1.4560 -1.4560 -0.7513 -0.7513 4.9279 4.9279 5.6078 5.6078 6.3415 6.3415 6.8435 6.8435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1318 0.6392 ( 12255 PWs) bands (ev): -98.4117 -98.4117 -98.4007 -98.4007 -13.8269 -13.8269 -13.3968 -13.3968 -13.2205 -13.2205 -13.0429 -13.0429 -6.8708 -6.8708 -6.8505 -6.8505 -6.6941 -6.6941 -6.2096 -6.2096 -5.5530 -5.5530 -5.0807 -5.0807 -4.9588 -4.9588 -4.9155 -4.9155 -3.4856 -3.4856 -2.7088 -2.7088 -1.2661 -1.2661 -0.8950 -0.8950 5.7392 5.7392 6.0586 6.0586 6.7939 6.7939 6.8779 6.8779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1318 0.8873 ( 12255 PWs) bands (ev): -98.4086 -98.4086 -98.4038 -98.4038 -13.6041 -13.6041 -13.3064 -13.3064 -13.2533 -13.2533 -13.2182 -13.2182 -7.0477 -7.0477 -6.9800 -6.9800 -6.8105 -6.8105 -6.5002 -6.5002 -5.4379 -5.4379 -5.1232 -5.1232 -4.9046 -4.9046 -4.8598 -4.8598 -3.1450 -3.1450 -2.7934 -2.7934 -1.1211 -1.1211 -0.9612 -0.9612 5.9450 5.9450 6.4742 6.4742 6.6403 6.6403 7.0736 7.0736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1318 1.1354 ( 12267 PWs) bands (ev): -98.4072 -98.4072 -98.4052 -98.4052 -13.4975 -13.4975 -13.3616 -13.3616 -13.2650 -13.2650 -13.2388 -13.2388 -7.0640 -7.0640 -7.0127 -7.0127 -6.7345 -6.7345 -6.6294 -6.6294 -5.3362 -5.3362 -5.2343 -5.2343 -4.8897 -4.8897 -4.8494 -4.8494 -3.0364 -3.0364 -2.9028 -2.9028 -1.0724 -1.0724 -1.0085 -1.0085 6.1402 6.1402 6.2973 6.2973 6.7283 6.7283 7.1116 7.1117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1318 1.3836 ( 12268 PWs) bands (ev): -98.4104 -98.4104 -98.4020 -98.4020 -13.7514 -13.7514 -13.3314 -13.3314 -13.2324 -13.2324 -13.1230 -13.1230 -6.9306 -6.9306 -6.8447 -6.8447 -6.7789 -6.7789 -6.3466 -6.3466 -5.5075 -5.5075 -5.0350 -5.0350 -4.9952 -4.9952 -4.9276 -4.9276 -3.4070 -3.4070 -2.7498 -2.7498 -1.2574 -1.2574 -0.8786 -0.8786 5.7610 5.7610 6.4425 6.4425 6.5382 6.5382 6.9527 6.9527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1318-0.3534 ( 12279 PWs) bands (ev): -98.4130 -98.4130 -98.3994 -98.3994 -13.9645 -13.9645 -13.3944 -13.3944 -13.2694 -13.2694 -12.9260 -12.9260 -6.8513 -6.8513 -6.6509 -6.6509 -6.4265 -6.4265 -6.1484 -6.1484 -5.4910 -5.4910 -5.2308 -5.2308 -5.1035 -5.1035 -4.7953 -4.7953 -3.8043 -3.8043 -2.6747 -2.6747 -1.4467 -1.4467 -0.7182 -0.7182 5.2473 5.2473 5.9981 5.9981 6.3895 6.3895 6.7527 6.7527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1318-0.1052 ( 12253 PWs) bands (ev): -98.4146 -98.4146 -98.3978 -98.3978 -14.0893 -14.0893 -13.4436 -13.4436 -13.3025 -13.3025 -12.8109 -12.8109 -6.8020 -6.8020 -6.3880 -6.3880 -6.1379 -6.1379 -6.0338 -6.0338 -5.5138 -5.5138 -5.2752 -5.2752 -5.2543 -5.2543 -4.6673 -4.6673 -4.1211 -4.1211 -2.6731 -2.6731 -1.5576 -1.5576 -0.6157 -0.6157 4.8301 4.8301 5.6364 5.6364 6.3639 6.3639 6.4944 6.4944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1318 0.1429 ( 12257 PWs) bands (ev): -98.4149 -98.4149 -98.3975 -98.3975 -14.1013 -14.1013 -13.4701 -13.4701 -13.2981 -13.2981 -12.8001 -12.8001 -6.7750 -6.7750 -6.3381 -6.3381 -6.1292 -6.1292 -5.8738 -5.8738 -5.6633 -5.6633 -5.3028 -5.3028 -5.1925 -5.1925 -4.6522 -4.6522 -4.1683 -4.1683 -2.7090 -2.7090 -1.5429 -1.5429 -0.6584 -0.6584 4.8261 4.8261 5.6200 5.6200 6.3522 6.3522 6.5586 6.5586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1318 0.3910 ( 12261 PWs) bands (ev): -98.4139 -98.4139 -98.3985 -98.3985 -14.0045 -14.0045 -13.4578 -13.4578 -13.2593 -13.2593 -12.8857 -12.8857 -6.8080 -6.8080 -6.5690 -6.5690 -6.2978 -6.2978 -6.0821 -6.0821 -5.4274 -5.4274 -5.3382 -5.3382 -5.1457 -5.1457 -4.7465 -4.7465 -3.8757 -3.8757 -2.7147 -2.7147 -1.4262 -1.4262 -0.7900 -0.7900 5.2462 5.2462 5.8535 5.8535 6.5283 6.5283 6.7145 6.7145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2888 0.8327 ( 12268 PWs) bands (ev): -98.4081 -98.4081 -98.4043 -98.4043 -13.5637 -13.5637 -13.2912 -13.2912 -13.2887 -13.2887 -13.2315 -13.2315 -7.0644 -7.0644 -6.9860 -6.9860 -6.7768 -6.7768 -6.5496 -6.5496 -5.3978 -5.3978 -5.1712 -5.1712 -4.9037 -4.9037 -4.8497 -4.8497 -3.1030 -3.1030 -2.8313 -2.8313 -1.1071 -1.1071 -0.9826 -0.9826 6.0936 6.0936 6.4273 6.4273 6.4949 6.4949 7.0899 7.0899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2888 1.0809 ( 12261 PWs) bands (ev): -98.4077 -98.4077 -98.4047 -98.4047 -13.5304 -13.5304 -13.3207 -13.3207 -13.2825 -13.2825 -13.2328 -13.2328 -7.0725 -7.0725 -7.0247 -7.0247 -6.7620 -6.7620 -6.5810 -6.5810 -5.3801 -5.3801 -5.1964 -5.1964 -4.8767 -4.8767 -4.8479 -4.8479 -3.0549 -3.0549 -2.8468 -2.8468 -1.0836 -1.0836 -0.9917 -0.9917 6.0904 6.0904 6.4573 6.4573 6.5331 6.5331 6.9944 6.9945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2888 1.3290 ( 12259 PWs) bands (ev): -98.4109 -98.4109 -98.4015 -98.4015 -13.7646 -13.7646 -13.3644 -13.3644 -13.2325 -13.2325 -13.0928 -13.0928 -6.9312 -6.9312 -6.8451 -6.8451 -6.7704 -6.7704 -6.2965 -6.2965 -5.5256 -5.5256 -5.0326 -5.0326 -4.9774 -4.9774 -4.9262 -4.9262 -3.3956 -3.3956 -2.7238 -2.7238 -1.2450 -1.2450 -0.9093 -0.9093 5.8714 5.8714 6.1446 6.1446 6.8244 6.8244 6.8954 6.8954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2888 1.5771 ( 12273 PWs) bands (ev): -98.4133 -98.4133 -98.3991 -98.3991 -13.9609 -13.9609 -13.4314 -13.4314 -13.2762 -13.2762 -12.9083 -12.9083 -6.8322 -6.8322 -6.6369 -6.6369 -6.3905 -6.3905 -6.1027 -6.1027 -5.4798 -5.4798 -5.2716 -5.2716 -5.1059 -5.1059 -4.7788 -4.7788 -3.7961 -3.7961 -2.6889 -2.6889 -1.4398 -1.4398 -0.7847 -0.7847 5.3814 5.3814 5.9777 5.9777 6.5342 6.5342 6.6141 6.6141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2888-0.1598 ( 12250 PWs) bands (ev): -98.4147 -98.4147 -98.3977 -98.3977 -14.0793 -14.0793 -13.4627 -13.4627 -13.3213 -13.3213 -12.7964 -12.7964 -6.7956 -6.7956 -6.3638 -6.3638 -6.1136 -6.1136 -5.9760 -5.9760 -5.5703 -5.5703 -5.2866 -5.2866 -5.2370 -5.2370 -4.6517 -4.6517 -4.1328 -4.1328 -2.6759 -2.6759 -1.5881 -1.5881 -0.6497 -0.6497 4.9158 4.9158 5.7305 5.7305 6.3192 6.3192 6.4080 6.4080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2888 0.0883 ( 12236 PWs) bands (ev): -98.4148 -98.4148 -98.3976 -98.3976 -14.0905 -14.0905 -13.4600 -13.4600 -13.3285 -13.3285 -12.7855 -12.7855 -6.7962 -6.7962 -6.3357 -6.3357 -6.1205 -6.1205 -5.9202 -5.9202 -5.6157 -5.6157 -5.3061 -5.3061 -5.2082 -5.2082 -4.6398 -4.6398 -4.1716 -4.1716 -2.6643 -2.6643 -1.6127 -1.6127 -0.6199 -0.6199 4.8616 4.8616 5.6940 5.6940 6.2871 6.2871 6.3751 6.3751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2888 0.3365 ( 12267 PWs) bands (ev): -98.4136 -98.4136 -98.3988 -98.3988 -13.9898 -13.9898 -13.4277 -13.4277 -13.2921 -13.2921 -12.8813 -12.8813 -6.8327 -6.8327 -6.5797 -6.5797 -6.3192 -6.3192 -6.1078 -6.1078 -5.4429 -5.4429 -5.3142 -5.3142 -5.1436 -5.1436 -4.7501 -4.7501 -3.8741 -3.8741 -2.6730 -2.6730 -1.4935 -1.4935 -0.7292 -0.7292 5.2527 5.2527 5.9474 5.9474 6.4030 6.4030 6.5729 6.5729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2888 0.5846 ( 12258 PWs) bands (ev): -98.4113 -98.4113 -98.4011 -98.4011 -13.8002 -13.8002 -13.3673 -13.3673 -13.2441 -13.2441 -13.0608 -13.0608 -6.8859 -6.8859 -6.8455 -6.8455 -6.7032 -6.7032 -6.2641 -6.2641 -5.5285 -5.5285 -5.0742 -5.0742 -4.9628 -4.9628 -4.9383 -4.9383 -3.4741 -3.4741 -2.7166 -2.7166 -1.2954 -1.2954 -0.8766 -0.8766 5.7950 5.7950 6.1939 6.1939 6.6432 6.6432 6.8867 6.8867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6530-0.3287 ( 12263 PWs) bands (ev): -98.4082 -98.4082 -98.4043 -98.4043 -13.5799 -13.5799 -13.2890 -13.2890 -13.2862 -13.2862 -13.2171 -13.2171 -7.0474 -7.0474 -7.0196 -7.0196 -6.7874 -6.7874 -6.5208 -6.5208 -5.4382 -5.4382 -5.1547 -5.1547 -4.8722 -4.8722 -4.8627 -4.8627 -3.1251 -3.1251 -2.8215 -2.8215 -1.1043 -1.1043 -0.9614 -0.9614 5.9327 5.9327 6.5440 6.5440 6.6899 6.6899 6.8939 6.8939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6530-0.0806 ( 12247 PWs) bands (ev): -98.4113 -98.4113 -98.4011 -98.4011 -13.7968 -13.7968 -13.3830 -13.3830 -13.2202 -13.2202 -13.0687 -13.0687 -6.9179 -6.9179 -6.8373 -6.8373 -6.7583 -6.7583 -6.2431 -6.2431 -5.5589 -5.5589 -5.0256 -5.0256 -4.9577 -4.9577 -4.9338 -4.9338 -3.4235 -3.4235 -2.7136 -2.7136 -1.2276 -1.2276 -0.9179 -0.9179 5.8206 5.8206 6.0394 6.0394 6.8164 6.8164 6.8906 6.8906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6530 0.1676 ( 12255 PWs) bands (ev): -98.4136 -98.4136 -98.3988 -98.3988 -13.9664 -13.9664 -13.4643 -13.4643 -13.2626 -13.2626 -12.9032 -12.9032 -6.8046 -6.8046 -6.6267 -6.6267 -6.3627 -6.3627 -6.0716 -6.0716 -5.4713 -5.4713 -5.2916 -5.2916 -5.1117 -5.1117 -4.7709 -4.7709 -3.7897 -3.7897 -2.7220 -2.7220 -1.3911 -1.3911 -0.8612 -0.8612 5.5391 5.5391 5.8423 5.8423 6.5970 6.5970 6.6442 6.6442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6530 0.4157 ( 12257 PWs) bands (ev): -98.4148 -98.4148 -98.3976 -98.3976 -14.0671 -14.0671 -13.4917 -13.4917 -13.3129 -13.3129 -12.8017 -12.8017 -6.7717 -6.7717 -6.3645 -6.3645 -6.0815 -6.0815 -5.9368 -5.9368 -5.6216 -5.6216 -5.2847 -5.2847 -5.2293 -5.2293 -4.6551 -4.6551 -4.1106 -4.1106 -2.7244 -2.7244 -1.5405 -1.5405 -0.7430 -0.7430 5.0414 5.0414 5.7684 5.7684 6.3472 6.3472 6.5756 6.5756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6530-1.3212 ( 12263 PWs) bands (ev): -98.4147 -98.4147 -98.3977 -98.3977 -14.0724 -14.0724 -13.4659 -13.4659 -13.3310 -13.3310 -12.7920 -12.7920 -6.7977 -6.7977 -6.3619 -6.3619 -6.1044 -6.1044 -5.9745 -5.9745 -5.5734 -5.5734 -5.2870 -5.2870 -5.2400 -5.2400 -4.6478 -4.6478 -4.1299 -4.1299 -2.6705 -2.6705 -1.6045 -1.6045 -0.6567 -0.6567 4.9570 4.9570 5.7799 5.7799 6.2963 6.2963 6.3672 6.3672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6530-1.0731 ( 12301 PWs) bands (ev): -98.4133 -98.4133 -98.3991 -98.3991 -13.9705 -13.9705 -13.4079 -13.4079 -13.3048 -13.3048 -12.8919 -12.8919 -6.8445 -6.8445 -6.6071 -6.6071 -6.3467 -6.3467 -6.1365 -6.1365 -5.4602 -5.4602 -5.2904 -5.2904 -5.1257 -5.1257 -4.7672 -4.7672 -3.8470 -3.8470 -2.6536 -2.6536 -1.5234 -1.5234 -0.7094 -0.7094 5.3378 5.3378 6.0313 6.0313 6.2492 6.2492 6.6173 6.6173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6530-0.8250 ( 12270 PWs) bands (ev): -98.4109 -98.4109 -98.4016 -98.4016 -13.7762 -13.7762 -13.3364 -13.3364 -13.2588 -13.2588 -13.0868 -13.0868 -6.8939 -6.8939 -6.8378 -6.8378 -6.6990 -6.6990 -6.3266 -6.3266 -5.5016 -5.5016 -5.0770 -5.0770 -4.9832 -4.9832 -4.9466 -4.9466 -3.4678 -3.4678 -2.7378 -2.7378 -1.3227 -1.3227 -0.8616 -0.8616 5.9373 5.9373 6.3292 6.3292 6.3544 6.3544 6.9372 6.9372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6530-0.5768 ( 12272 PWs) bands (ev): -98.4077 -98.4077 -98.4047 -98.4047 -13.5307 -13.5307 -13.3329 -13.3329 -13.2665 -13.2665 -13.2411 -13.2411 -7.0623 -7.0623 -6.9605 -6.9605 -6.7350 -6.7350 -6.6018 -6.6018 -5.3533 -5.3533 -5.2256 -5.2256 -4.9276 -4.9276 -4.8421 -4.8421 -3.0930 -3.0930 -2.9011 -2.9011 -1.1001 -1.1001 -1.0022 -1.0022 6.2651 6.2651 6.3638 6.3638 6.4259 6.4260 7.1251 7.1251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4960-0.1351 ( 12254 PWs) bands (ev): -98.4117 -98.4117 -98.4007 -98.4007 -13.8472 -13.8472 -13.3828 -13.3828 -13.2031 -13.2031 -13.0488 -13.0488 -6.9004 -6.9004 -6.8096 -6.8096 -6.7242 -6.7242 -6.2035 -6.2035 -5.5812 -5.5812 -5.0337 -5.0337 -4.9830 -4.9830 -4.9080 -4.9080 -3.5050 -3.5050 -2.7133 -2.7133 -1.2323 -1.2323 -0.8789 -0.8789 5.5585 5.5585 6.1117 6.1117 6.8226 6.8227 6.9620 6.9620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4960 0.1130 ( 12262 PWs) bands (ev): -98.4139 -98.4139 -98.3985 -98.3985 -13.9908 -13.9908 -13.4792 -13.4792 -13.2351 -13.2351 -12.9059 -12.9059 -6.7801 -6.7801 -6.6048 -6.6048 -6.3250 -6.3250 -6.0734 -6.0734 -5.4445 -5.4445 -5.3136 -5.3136 -5.1234 -5.1234 -4.7671 -4.7671 -3.8132 -3.8132 -2.7521 -2.7521 -1.3461 -1.3461 -0.8950 -0.8950 5.5856 5.5856 5.7542 5.7542 6.3164 6.3164 6.8501 6.8501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4960 0.3611 ( 12247 PWs) bands (ev): -98.4149 -98.4149 -98.3975 -98.3975 -14.0632 -14.0632 -13.5171 -13.5171 -13.2800 -13.2800 -12.8228 -12.8228 -6.7363 -6.7363 -6.3822 -6.3822 -6.0647 -6.0647 -5.9057 -5.9057 -5.6666 -5.6666 -5.2720 -5.2720 -5.2254 -5.2254 -4.6737 -4.6737 -4.0751 -4.0751 -2.7834 -2.7834 -1.4590 -1.4590 -0.8433 -0.8433 5.2399 5.2399 5.6516 5.6516 6.4335 6.4335 6.7170 6.7170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4960 0.6093 ( 12260 PWs) bands (ev): -98.4146 -98.4146 -98.3978 -98.3978 -14.0532 -14.0532 -13.4820 -13.4820 -13.3043 -13.3043 -12.8183 -12.8183 -6.7827 -6.7827 -6.4140 -6.4140 -6.0968 -6.0968 -6.0332 -6.0332 -5.5279 -5.5279 -5.2818 -5.2818 -5.2502 -5.2502 -4.6746 -4.6746 -4.0537 -4.0537 -2.7163 -2.7163 -1.5225 -1.5225 -0.7468 -0.7468 5.0873 5.0873 5.7947 5.7947 6.3824 6.3824 6.5695 6.5695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4960-1.1277 ( 12279 PWs) bands (ev): -98.4130 -98.4130 -98.3994 -98.3994 -13.9476 -13.9476 -13.4016 -13.4016 -13.2915 -13.2915 -12.9181 -12.9181 -6.8474 -6.8474 -6.6545 -6.6545 -6.4105 -6.4105 -6.1439 -6.1439 -5.4872 -5.4872 -5.2503 -5.2503 -5.0965 -5.0965 -4.7948 -4.7948 -3.7883 -3.7883 -2.6661 -2.6661 -1.4815 -1.4815 -0.7385 -0.7385 5.4037 5.4037 6.0650 6.0650 6.3106 6.3106 6.6748 6.6748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4960-0.8795 ( 12276 PWs) bands (ev): -98.4104 -98.4104 -98.4020 -98.4020 -13.7524 -13.7524 -13.3138 -13.3138 -13.2568 -13.2568 -13.1198 -13.1198 -6.9074 -6.9074 -6.8318 -6.8318 -6.7151 -6.7151 -6.3778 -6.3778 -5.4852 -5.4852 -5.0661 -5.0661 -5.0128 -5.0128 -4.9393 -4.9393 -3.4462 -3.4462 -2.7664 -2.7664 -1.3143 -1.3143 -0.8633 -0.8633 5.9710 5.9710 6.2514 6.2514 6.5312 6.5312 6.9756 6.9756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4960-0.6314 ( 12283 PWs) bands (ev): -98.4072 -98.4072 -98.4052 -98.4052 -13.5028 -13.5028 -13.3797 -13.3797 -13.2442 -13.2442 -13.2418 -13.2418 -7.0448 -7.0448 -6.9281 -6.9281 -6.6977 -6.6977 -6.6515 -6.6515 -5.3157 -5.3157 -5.2726 -5.2726 -4.9496 -4.9496 -4.8450 -4.8450 -3.0937 -3.0937 -2.9823 -2.9823 -1.0873 -1.0873 -1.0227 -1.0227 6.1178 6.1178 6.3805 6.3805 6.7460 6.7460 7.1331 7.1331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4960-0.3833 ( 12262 PWs) bands (ev): -98.4086 -98.4086 -98.4038 -98.4038 -13.6372 -13.6372 -13.2858 -13.2858 -13.2555 -13.2555 -13.2022 -13.2022 -6.9988 -6.9988 -6.9863 -6.9863 -6.8115 -6.8115 -6.4641 -6.4641 -5.4889 -5.4889 -5.1140 -5.1140 -4.9102 -4.9102 -4.8655 -4.8655 -3.2338 -3.2338 -2.8188 -2.8188 -1.1383 -1.1383 -0.9168 -0.9168 5.7563 5.7563 6.6164 6.6164 6.7886 6.7887 6.9881 6.9881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3391 0.0584 ( 12278 PWs) bands (ev): -98.4141 -98.4141 -98.3983 -98.3983 -14.0285 -14.0285 -13.4740 -13.4740 -13.2160 -13.2160 -12.9023 -12.9023 -6.7730 -6.7730 -6.5585 -6.5585 -6.2723 -6.2723 -6.0942 -6.0942 -5.3965 -5.3965 -5.3532 -5.3532 -5.1474 -5.1474 -4.7561 -4.7561 -3.8812 -3.8812 -2.7617 -2.7617 -1.3432 -1.3432 -0.8515 -0.8515 5.2724 5.2724 5.8280 5.8280 6.2667 6.2667 7.1052 7.1052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3391 0.3066 ( 12281 PWs) bands (ev): -98.4149 -98.4149 -98.3975 -98.3975 -14.0717 -14.0717 -13.5269 -13.5269 -13.2417 -13.2417 -12.8462 -12.8462 -6.7079 -6.7079 -6.3983 -6.3983 -6.0811 -6.0811 -5.8600 -5.8600 -5.7110 -5.7110 -5.2577 -5.2577 -5.2176 -5.2176 -4.6934 -4.6934 -4.0573 -4.0573 -2.8171 -2.8171 -1.4053 -1.4053 -0.8858 -0.8858 5.4478 5.4478 5.5524 5.5524 6.0539 6.0539 7.0932 7.0933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3391 0.5547 ( 12275 PWs) bands (ev): -98.4145 -98.4145 -98.3979 -98.3979 -14.0367 -14.0367 -13.4982 -13.4982 -13.2604 -13.2604 -12.8555 -12.8555 -6.7628 -6.7628 -6.4790 -6.4790 -6.1370 -6.1370 -6.0614 -6.0614 -5.4760 -5.4760 -5.3260 -5.3260 -5.2029 -5.2029 -4.7103 -4.7103 -3.9666 -3.9666 -2.7587 -2.7587 -1.4298 -1.4298 -0.8375 -0.8375 5.2955 5.2955 5.7308 5.7308 6.3717 6.3717 6.8382 6.8382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3391 0.8028 ( 12264 PWs) bands (ev): -98.4127 -98.4127 -98.3997 -98.3997 -13.9208 -13.9208 -13.4070 -13.4070 -13.2584 -13.2584 -12.9548 -12.9548 -6.8481 -6.8481 -6.7166 -6.7166 -6.5002 -6.5002 -6.1409 -6.1409 -5.5200 -5.5200 -5.1973 -5.1973 -5.0569 -5.0569 -4.8271 -4.8271 -3.7027 -3.7027 -2.6907 -2.6907 -1.3932 -1.3932 -0.7984 -0.7984 5.4501 5.4501 6.0594 6.0594 6.5629 6.5629 6.7376 6.7376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3391-0.9341 ( 12273 PWs) bands (ev): -98.4100 -98.4100 -98.4024 -98.4024 -13.7251 -13.7251 -13.3042 -13.3042 -13.2415 -13.2415 -13.1553 -13.1553 -6.9341 -6.9341 -6.8323 -6.8323 -6.7740 -6.7740 -6.4043 -6.4043 -5.4807 -5.4807 -5.0585 -5.0585 -5.0075 -5.0075 -4.9272 -4.9272 -3.3970 -3.3970 -2.7873 -2.7873 -1.2668 -1.2668 -0.8797 -0.8797 5.8778 5.8778 6.3238 6.3238 6.6275 6.6275 6.9964 6.9964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3391-0.6860 ( 12288 PWs) bands (ev): -98.4067 -98.4067 -98.4057 -98.4057 -13.4753 -13.4753 -13.4214 -13.4214 -13.2381 -13.2381 -13.2311 -13.2311 -7.0215 -7.0215 -6.9264 -6.9264 -6.6835 -6.6835 -6.6743 -6.6743 -5.3023 -5.3023 -5.2933 -5.2933 -4.9452 -4.9452 -4.8587 -4.8587 -3.0825 -3.0825 -3.0430 -3.0430 -1.0651 -1.0651 -1.0408 -1.0408 6.0602 6.0602 6.2988 6.2988 7.0520 7.0520 7.0907 7.0907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3391-0.4378 ( 12267 PWs) bands (ev): -98.4091 -98.4091 -98.4033 -98.4033 -13.6885 -13.6885 -13.2807 -13.2807 -13.2243 -13.2243 -13.1983 -13.1983 -6.9461 -6.9461 -6.9277 -6.9277 -6.8350 -6.8350 -6.4232 -6.4232 -5.5168 -5.5168 -5.0789 -5.0789 -4.9475 -4.9475 -4.8880 -4.8880 -3.3409 -3.3409 -2.8210 -2.8210 -1.1795 -1.1795 -0.8733 -0.8733 5.6283 5.6283 6.6125 6.6125 6.7143 6.7143 7.0904 7.0904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3391-0.1897 ( 12263 PWs) bands (ev): -98.4120 -98.4120 -98.4004 -98.4004 -13.9003 -13.9003 -13.3724 -13.3724 -13.1986 -13.1986 -13.0243 -13.0243 -6.8849 -6.8849 -6.7654 -6.7654 -6.6618 -6.6618 -6.1855 -6.1855 -5.5752 -5.5752 -5.0697 -5.0697 -5.0192 -5.0192 -4.8764 -4.8764 -3.6195 -3.6195 -2.7120 -2.7120 -1.2694 -1.2694 -0.8020 -0.8020 5.3013 5.3013 6.0922 6.0922 6.9830 6.9830 7.0134 7.0134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.7967 ev ! total energy = -121.88686586 Ry Harris-Foulkes estimate = -121.88686586 Ry estimated scf accuracy < 3.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -124.52313162 Ry hartree contribution = 63.28513366 Ry xc contribution = -40.59198524 Ry ewald contribution = -20.05688267 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BexH3Cx2.save init_run : 25.82s CPU 26.27s WALL ( 1 calls) electrons : 514.48s CPU 522.89s WALL ( 1 calls) Called by init_run: wfcinit : 24.76s CPU 25.10s WALL ( 1 calls) potinit : 0.32s CPU 0.33s WALL ( 1 calls) Called by electrons: c_bands : 394.58s CPU 402.25s WALL ( 9 calls) sum_band : 118.31s CPU 118.58s WALL ( 9 calls) v_of_rho : 0.54s CPU 0.55s WALL ( 10 calls) v_h : 0.05s CPU 0.05s WALL ( 10 calls) v_xc : 0.48s CPU 0.50s WALL ( 10 calls) newd : 0.56s CPU 0.59s WALL ( 10 calls) mix_rho : 0.26s CPU 0.26s WALL ( 9 calls) Called by c_bands: init_us_2 : 1.00s CPU 1.01s WALL ( 2679 calls) cegterg : 389.12s CPU 390.92s WALL ( 1269 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.69s WALL ( 1269 calls) addusdens : 0.65s CPU 0.66s WALL ( 9 calls) Called by *egterg: h_psi : 358.11s CPU 359.63s WALL ( 5539 calls) s_psi : 4.22s CPU 4.16s WALL ( 5539 calls) g_psi : 0.48s CPU 0.44s WALL ( 4129 calls) cdiaghg : 25.30s CPU 25.50s WALL ( 5398 calls) cegterg:over : 7.49s CPU 7.46s WALL ( 4129 calls) cegterg:upda : 7.11s CPU 7.35s WALL ( 4129 calls) cegterg:last : 1.90s CPU 1.97s WALL ( 1269 calls) cdiaghg:chol : 1.59s CPU 1.57s WALL ( 5398 calls) cdiaghg:inve : 0.78s CPU 0.74s WALL ( 5398 calls) cdiaghg:para : 1.47s CPU 1.47s WALL ( 10796 calls) Called by h_psi: h_psi:vloc : 345.01s CPU 346.46s WALL ( 5539 calls) h_psi:vnl : 12.27s CPU 12.35s WALL ( 5539 calls) add_vuspsi : 4.64s CPU 4.69s WALL ( 5539 calls) General routines calbec : 9.78s CPU 9.89s WALL ( 6808 calls) fft : 1.00s CPU 1.02s WALL ( 294 calls) ffts : 0.08s CPU 0.06s WALL ( 76 calls) fftw : 343.93s CPU 345.55s WALL ( 775352 calls) interpolate : 0.36s CPU 0.36s WALL ( 76 calls) Parallel routines fft_scatter : 91.58s CPU 91.78s WALL ( 775722 calls) PWSCF : 9m12.33s CPU 9m32.47s WALL This run was terminated on: 16:25:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=