Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:47:23 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 138 138 40 3680 3680 583 Max 139 139 41 3681 3681 585 Sum 4975 4975 1449 132487 132487 21009 bravais-lattice index = 14 lattice parameter (alat) = 13.0659 a.u. unit-cell volume = 938.9298 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 13.065926 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.840805 celldm(5)= -0.618707 celldm(6)= 0.459512 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.459512 0.888171 0.000000 ) a(3) = ( -0.618707 -0.626571 0.473932 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.517369 0.621479 ) b(2) = ( 0.000000 1.125909 1.488530 ) b(3) = ( 0.000000 0.000000 2.110009 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Li 3.00 6.94100 Li( 1.00) N 5.00 14.00670 N( 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 0.2637511), wk = 0.0071429 k( 3) = ( 0.0000000 0.0000000 0.5275022), wk = 0.0071429 k( 4) = ( 0.0000000 0.0000000 0.7912533), wk = 0.0071429 k( 5) = ( 0.0000000 0.0000000 -1.0550044), wk = 0.0035714 k( 6) = ( 0.0000000 0.1608441 0.2126471), wk = 0.0071429 k( 7) = ( 0.0000000 0.1608441 0.4763982), wk = 0.0071429 k( 8) = ( 0.0000000 0.1608441 0.7401493), wk = 0.0071429 k( 9) = ( 0.0000000 0.1608441 1.0039004), wk = 0.0071429 k( 10) = ( 0.0000000 0.1608441 -0.8423573), wk = 0.0071429 k( 11) = ( 0.0000000 0.1608441 -0.5786062), wk = 0.0071429 k( 12) = ( 0.0000000 0.1608441 -0.3148551), wk = 0.0071429 k( 13) = ( 0.0000000 0.1608441 -0.0511040), wk = 0.0071429 k( 14) = ( 0.0000000 0.3216882 0.4252942), wk = 0.0071429 k( 15) = ( 0.0000000 0.3216882 0.6890453), wk = 0.0071429 k( 16) = ( 0.0000000 0.3216882 0.9527964), wk = 0.0071429 k( 17) = ( 0.0000000 0.3216882 1.2165475), wk = 0.0071429 k( 18) = ( 0.0000000 0.3216882 -0.6297102), wk = 0.0071429 k( 19) = ( 0.0000000 0.3216882 -0.3659591), wk = 0.0071429 k( 20) = ( 0.0000000 0.3216882 -0.1022080), wk = 0.0071429 k( 21) = ( 0.0000000 0.3216882 0.1615431), wk = 0.0071429 k( 22) = ( 0.0000000 0.4825323 0.6379413), wk = 0.0071429 k( 23) = ( 0.0000000 0.4825323 0.9016924), wk = 0.0071429 k( 24) = ( 0.0000000 0.4825323 1.1654435), wk = 0.0071429 k( 25) = ( 0.0000000 0.4825323 1.4291945), wk = 0.0071429 k( 26) = ( 0.0000000 0.4825323 -0.4170631), wk = 0.0071429 k( 27) = ( 0.0000000 0.4825323 -0.1533120), wk = 0.0071429 k( 28) = ( 0.0000000 0.4825323 0.1104391), wk = 0.0071429 k( 29) = ( 0.0000000 0.4825323 0.3741902), wk = 0.0071429 k( 30) = ( 0.2000000 -0.1034737 0.1242958), wk = 0.0071429 k( 31) = ( 0.2000000 -0.1034737 0.3880469), wk = 0.0071429 k( 32) = ( 0.2000000 -0.1034737 0.6517980), wk = 0.0071429 k( 33) = ( 0.2000000 -0.1034737 0.9155491), wk = 0.0071429 k( 34) = ( 0.2000000 -0.1034737 -0.9307086), wk = 0.0071429 k( 35) = ( 0.2000000 -0.1034737 -0.6669575), wk = 0.0071429 k( 36) = ( 0.2000000 -0.1034737 -0.4032064), wk = 0.0071429 k( 37) = ( 0.2000000 -0.1034737 -0.1394553), wk = 0.0071429 k( 38) = ( 0.2000000 0.0573704 0.3369429), wk = 0.0071429 k( 39) = ( 0.2000000 0.0573704 0.6006940), wk = 0.0071429 k( 40) = ( 0.2000000 0.0573704 0.8644451), wk = 0.0071429 k( 41) = ( 0.2000000 0.0573704 1.1281962), wk = 0.0071429 k( 42) = ( 0.2000000 0.0573704 -0.7180615), wk = 0.0071429 k( 43) = ( 0.2000000 0.0573704 -0.4543104), wk = 0.0071429 k( 44) = ( 0.2000000 0.0573704 -0.1905593), wk = 0.0071429 k( 45) = ( 0.2000000 0.0573704 0.0731918), wk = 0.0071429 k( 46) = ( 0.2000000 0.2182145 0.5495900), wk = 0.0071429 k( 47) = ( 0.2000000 0.2182145 0.8133411), wk = 0.0071429 k( 48) = ( 0.2000000 0.2182145 1.0770922), wk = 0.0071429 k( 49) = ( 0.2000000 0.2182145 1.3408433), wk = 0.0071429 k( 50) = ( 0.2000000 0.2182145 -0.5054144), wk = 0.0071429 k( 51) = ( 0.2000000 0.2182145 -0.2416633), wk = 0.0071429 k( 52) = ( 0.2000000 0.2182145 0.0220878), wk = 0.0071429 k( 53) = ( 0.2000000 0.2182145 0.2858389), wk = 0.0071429 k( 54) = ( 0.2000000 0.3790586 0.7622371), wk = 0.0071429 k( 55) = ( 0.2000000 0.3790586 1.0259882), wk = 0.0071429 k( 56) = ( 0.2000000 0.3790586 1.2897393), wk = 0.0071429 k( 57) = ( 0.2000000 0.3790586 1.5534904), wk = 0.0071429 k( 58) = ( 0.2000000 0.3790586 -0.2927673), wk = 0.0071429 k( 59) = ( 0.2000000 0.3790586 -0.0290162), wk = 0.0071429 k( 60) = ( 0.2000000 0.3790586 0.2347349), wk = 0.0071429 k( 61) = ( 0.2000000 0.3790586 0.4984860), wk = 0.0071429 k( 62) = ( 0.2000000 -0.5860060 -0.5136454), wk = 0.0071429 k( 63) = ( 0.2000000 -0.5860060 -0.2498943), wk = 0.0071429 k( 64) = ( 0.2000000 -0.5860060 0.0138568), wk = 0.0071429 k( 65) = ( 0.2000000 -0.5860060 0.2776079), wk = 0.0071429 k( 66) = ( 0.2000000 -0.5860060 -1.5686498), wk = 0.0071429 k( 67) = ( 0.2000000 -0.5860060 -1.3048987), wk = 0.0071429 k( 68) = ( 0.2000000 -0.5860060 -1.0411476), wk = 0.0071429 k( 69) = ( 0.2000000 -0.5860060 -0.7773965), wk = 0.0071429 k( 70) = ( 0.2000000 -0.4251619 -0.3009983), wk = 0.0071429 k( 71) = ( 0.2000000 -0.4251619 -0.0372472), wk = 0.0071429 k( 72) = ( 0.2000000 -0.4251619 0.2265039), wk = 0.0071429 k( 73) = ( 0.2000000 -0.4251619 0.4902550), wk = 0.0071429 k( 74) = ( 0.2000000 -0.4251619 -1.3560027), wk = 0.0071429 k( 75) = ( 0.2000000 -0.4251619 -1.0922516), wk = 0.0071429 k( 76) = ( 0.2000000 -0.4251619 -0.8285005), wk = 0.0071429 k( 77) = ( 0.2000000 -0.4251619 -0.5647494), wk = 0.0071429 k( 78) = ( 0.2000000 -0.2643178 -0.0883512), wk = 0.0071429 k( 79) = ( 0.2000000 -0.2643178 0.1753999), wk = 0.0071429 k( 80) = ( 0.2000000 -0.2643178 0.4391510), wk = 0.0071429 k( 81) = ( 0.2000000 -0.2643178 0.7029021), wk = 0.0071429 k( 82) = ( 0.2000000 -0.2643178 -1.1433556), wk = 0.0071429 k( 83) = ( 0.2000000 -0.2643178 -0.8796045), wk = 0.0071429 k( 84) = ( 0.2000000 -0.2643178 -0.6158534), wk = 0.0071429 k( 85) = ( 0.2000000 -0.2643178 -0.3521023), wk = 0.0071429 k( 86) = ( 0.4000000 -0.2069475 0.2485917), wk = 0.0071429 k( 87) = ( 0.4000000 -0.2069475 0.5123428), wk = 0.0071429 k( 88) = ( 0.4000000 -0.2069475 0.7760939), wk = 0.0071429 k( 89) = ( 0.4000000 -0.2069475 1.0398450), wk = 0.0071429 k( 90) = ( 0.4000000 -0.2069475 -0.8064127), wk = 0.0071429 k( 91) = ( 0.4000000 -0.2069475 -0.5426616), wk = 0.0071429 k( 92) = ( 0.4000000 -0.2069475 -0.2789105), wk = 0.0071429 k( 93) = ( 0.4000000 -0.2069475 -0.0151594), wk = 0.0071429 k( 94) = ( 0.4000000 -0.0461034 0.4612388), wk = 0.0071429 k( 95) = ( 0.4000000 -0.0461034 0.7249899), wk = 0.0071429 k( 96) = ( 0.4000000 -0.0461034 0.9887410), wk = 0.0071429 k( 97) = ( 0.4000000 -0.0461034 1.2524921), wk = 0.0071429 k( 98) = ( 0.4000000 -0.0461034 -0.5937656), wk = 0.0071429 k( 99) = ( 0.4000000 -0.0461034 -0.3300145), wk = 0.0071429 k( 100) = ( 0.4000000 -0.0461034 -0.0662634), wk = 0.0071429 k( 101) = ( 0.4000000 -0.0461034 0.1974877), wk = 0.0071429 k( 102) = ( 0.4000000 0.1147407 0.6738858), wk = 0.0071429 k( 103) = ( 0.4000000 0.1147407 0.9376369), wk = 0.0071429 k( 104) = ( 0.4000000 0.1147407 1.2013880), wk = 0.0071429 k( 105) = ( 0.4000000 0.1147407 1.4651391), wk = 0.0071429 k( 106) = ( 0.4000000 0.1147407 -0.3811185), wk = 0.0071429 k( 107) = ( 0.4000000 0.1147407 -0.1173674), wk = 0.0071429 k( 108) = ( 0.4000000 0.1147407 0.1463837), wk = 0.0071429 k( 109) = ( 0.4000000 0.1147407 0.4101348), wk = 0.0071429 k( 110) = ( 0.4000000 0.2755848 0.8865329), wk = 0.0071429 k( 111) = ( 0.4000000 0.2755848 1.1502840), wk = 0.0071429 k( 112) = ( 0.4000000 0.2755848 1.4140351), wk = 0.0071429 k( 113) = ( 0.4000000 0.2755848 1.6777862), wk = 0.0071429 k( 114) = ( 0.4000000 0.2755848 -0.1684715), wk = 0.0071429 k( 115) = ( 0.4000000 0.2755848 0.0952796), wk = 0.0071429 k( 116) = ( 0.4000000 0.2755848 0.3590307), wk = 0.0071429 k( 117) = ( 0.4000000 0.2755848 0.6227818), wk = 0.0071429 k( 118) = ( 0.4000000 -0.6894798 -0.3893496), wk = 0.0071429 k( 119) = ( 0.4000000 -0.6894798 -0.1255985), wk = 0.0071429 k( 120) = ( 0.4000000 -0.6894798 0.1381526), wk = 0.0071429 k( 121) = ( 0.4000000 -0.6894798 0.4019037), wk = 0.0071429 k( 122) = ( 0.4000000 -0.6894798 -1.4443540), wk = 0.0071429 k( 123) = ( 0.4000000 -0.6894798 -1.1806029), wk = 0.0071429 k( 124) = ( 0.4000000 -0.6894798 -0.9168518), wk = 0.0071429 k( 125) = ( 0.4000000 -0.6894798 -0.6531007), wk = 0.0071429 k( 126) = ( 0.4000000 -0.5286357 -0.1767025), wk = 0.0071429 k( 127) = ( 0.4000000 -0.5286357 0.0870486), wk = 0.0071429 k( 128) = ( 0.4000000 -0.5286357 0.3507997), wk = 0.0071429 k( 129) = ( 0.4000000 -0.5286357 0.6145508), wk = 0.0071429 k( 130) = ( 0.4000000 -0.5286357 -1.2317069), wk = 0.0071429 k( 131) = ( 0.4000000 -0.5286357 -0.9679558), wk = 0.0071429 k( 132) = ( 0.4000000 -0.5286357 -0.7042047), wk = 0.0071429 k( 133) = ( 0.4000000 -0.5286357 -0.4404536), wk = 0.0071429 k( 134) = ( 0.4000000 -0.3677916 0.0359446), wk = 0.0071429 k( 135) = ( 0.4000000 -0.3677916 0.2996957), wk = 0.0071429 k( 136) = ( 0.4000000 -0.3677916 0.5634468), wk = 0.0071429 k( 137) = ( 0.4000000 -0.3677916 0.8271979), wk = 0.0071429 k( 138) = ( 0.4000000 -0.3677916 -1.0190598), wk = 0.0071429 k( 139) = ( 0.4000000 -0.3677916 -0.7553087), wk = 0.0071429 k( 140) = ( 0.4000000 -0.3677916 -0.4915576), wk = 0.0071429 k( 141) = ( 0.4000000 -0.3677916 -0.2278065), 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: 132487 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 944, 42) NL pseudopotentials 0.81 Mb ( 472, 112) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.03 Mb ( 3681) G-vector shells 0.03 Mb ( 3335) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.42 Mb ( 944, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.14 Mb ( 112, 2, 42) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 33.97690, renormalised to 34.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 31.0 secs per-process dynamical memory: 110.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 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 82.9 secs total energy = -153.90476286 Ry Harris-Foulkes estimate = -155.58498889 Ry estimated scf accuracy < 2.09482667 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-03, avg # of iterations = 4.5 total cpu time spent up to now is 140.9 secs total energy = -153.21082486 Ry Harris-Foulkes estimate = -156.63489133 Ry estimated scf accuracy < 9.56427960 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-03, avg # of iterations = 3.0 total cpu time spent up to now is 197.6 secs total energy = -155.04952179 Ry Harris-Foulkes estimate = -155.07985822 Ry estimated scf accuracy < 0.24976695 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-04, avg # of iterations = 1.1 total cpu time spent up to now is 241.3 secs total energy = -154.99652550 Ry Harris-Foulkes estimate = -155.05256598 Ry estimated scf accuracy < 0.17711018 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-04, avg # of iterations = 1.6 total cpu time spent up to now is 286.0 secs total energy = -154.99391404 Ry Harris-Foulkes estimate = -155.00597586 Ry estimated scf accuracy < 0.03329951 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.79E-05, avg # of iterations = 4.0 total cpu time spent up to now is 340.3 secs total energy = -154.99663016 Ry Harris-Foulkes estimate = -154.99730576 Ry estimated scf accuracy < 0.00218612 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-06, avg # of iterations = 4.2 total cpu time spent up to now is 393.0 secs total energy = -154.99660468 Ry Harris-Foulkes estimate = -154.99678331 Ry estimated scf accuracy < 0.00037532 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 4.0 total cpu time spent up to now is 450.6 secs total energy = -154.99669094 Ry Harris-Foulkes estimate = -154.99670271 Ry estimated scf accuracy < 0.00002925 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.60E-08, avg # of iterations = 2.2 total cpu time spent up to now is 500.4 secs total energy = -154.99669712 Ry Harris-Foulkes estimate = -154.99669735 Ry estimated scf accuracy < 0.00000062 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-09, avg # of iterations = 2.5 total cpu time spent up to now is 554.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16505 PWs) bands (ev): -42.1759 -42.1759 -42.1660 -42.1660 -42.1542 -42.1542 -42.1469 -42.1469 -40.7735 -40.7735 -12.7468 -12.7468 -12.4550 -12.4550 -7.9439 -7.9439 -1.7106 -1.7106 -1.3936 -1.3936 -0.7548 -0.7548 -0.4004 -0.4004 -0.2506 -0.2506 0.1455 0.1455 2.2123 2.2123 2.3401 2.3401 2.4555 2.4555 4.8388 4.8388 7.2945 7.2945 7.6105 7.6105 8.5400 8.5400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2638 ( 16542 PWs) bands (ev): -42.1756 -42.1756 -42.1659 -42.1659 -42.1543 -42.1543 -42.1469 -42.1469 -40.7735 -40.7735 -12.7076 -12.7076 -12.4494 -12.4494 -7.9580 -7.9580 -1.6649 -1.6649 -1.3831 -1.3831 -0.7566 -0.7566 -0.5193 -0.5193 -0.3640 -0.3640 -0.1575 -0.1575 2.2693 2.2693 2.3141 2.3141 2.4213 2.4213 5.3753 5.3753 7.5721 7.5721 7.6297 7.6297 8.3703 8.3703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5275 ( 16586 PWs) bands (ev): -42.1749 -42.1749 -42.1656 -42.1656 -42.1546 -42.1546 -42.1470 -42.1470 -40.7735 -40.7735 -12.6099 -12.6099 -12.4355 -12.4355 -7.9917 -7.9917 -1.6210 -1.6210 -1.4083 -1.4083 -1.1072 -1.1072 -0.8800 -0.8800 -0.5171 -0.5171 -0.2535 -0.2535 2.3566 2.3566 2.3978 2.3978 2.4683 2.4683 6.2280 6.2280 7.1217 7.1217 7.2224 7.2224 8.2024 8.2024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7913 ( 16571 PWs) bands (ev): -42.1742 -42.1742 -42.1653 -42.1653 -42.1550 -42.1550 -42.1471 -42.1471 -40.7734 -40.7734 -12.5075 -12.5075 -12.4209 -12.4209 -8.0246 -8.0246 -1.8847 -1.8847 -1.8242 -1.8242 -1.0848 -1.0848 -0.8440 -0.8440 -0.6425 -0.6425 -0.2481 -0.2481 2.4648 2.4648 2.5175 2.5175 2.5436 2.5436 6.4395 6.4395 6.7771 6.7771 7.1820 7.1820 8.2580 8.2580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-1.0550 ( 16580 PWs) bands (ev): -42.1738 -42.1738 -42.1652 -42.1652 -42.1551 -42.1551 -42.1471 -42.1471 -40.7734 -40.7734 -12.4636 -12.4636 -12.4147 -12.4147 -8.0381 -8.0381 -2.1030 -2.1030 -1.9750 -1.9750 -0.9508 -0.9508 -0.8469 -0.8469 -0.5379 -0.5379 -0.3807 -0.3807 2.4986 2.4986 2.5316 2.5316 2.6004 2.6004 6.4755 6.4755 6.9807 6.9807 7.2011 7.2011 7.7336 7.7336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1608 0.2126 ( 16557 PWs) bands (ev): -42.1757 -42.1757 -42.1660 -42.1660 -42.1542 -42.1542 -42.1468 -42.1468 -40.7735 -40.7735 -12.7048 -12.7048 -12.4390 -12.4390 -7.9621 -7.9621 -1.6456 -1.6456 -1.3223 -1.3223 -0.7981 -0.7981 -0.5947 -0.5947 -0.3773 -0.3773 -0.2305 -0.2305 2.2535 2.2535 2.3730 2.3730 2.3909 2.3909 5.3911 5.3911 7.3561 7.3561 7.5886 7.5886 8.7005 8.7005 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1608 0.4764 ( 16605 PWs) bands (ev): -42.1752 -42.1752 -42.1659 -42.1659 -42.1543 -42.1543 -42.1467 -42.1467 -40.7735 -40.7735 -12.6134 -12.6134 -12.4140 -12.4140 -7.9968 -7.9968 -1.5806 -1.5806 -1.3159 -1.3159 -1.1619 -1.1619 -0.9436 -0.9436 -0.5763 -0.5763 -0.3236 -0.3236 2.2720 2.2720 2.4302 2.4302 2.4902 2.4902 6.2164 6.2164 6.8132 6.8132 7.1698 7.1698 8.1889 8.1889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1608 0.7401 ( 16595 PWs) bands (ev): -42.1745 -42.1745 -42.1656 -42.1656 -42.1546 -42.1546 -42.1468 -42.1468 -40.7734 -40.7734 -12.5114 -12.5114 -12.4056 -12.4056 -8.0282 -8.0282 -1.8508 -1.8508 -1.8011 -1.8011 -1.0780 -1.0780 -0.8564 -0.8564 -0.7116 -0.7116 -0.2741 -0.2741 2.3668 2.3668 2.5420 2.5420 2.5779 2.5779 6.2263 6.2263 6.5393 6.5393 7.1302 7.1302 8.0112 8.0112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1608 1.0039 ( 16582 PWs) bands (ev): -42.1740 -42.1740 -42.1654 -42.1654 -42.1550 -42.1550 -42.1469 -42.1469 -40.7734 -40.7734 -12.4621 -12.4621 -12.4181 -12.4181 -8.0381 -8.0381 -2.0756 -2.0756 -1.9466 -1.9466 -1.0081 -1.0081 -0.8056 -0.8056 -0.5675 -0.5675 -0.3604 -0.3604 2.4548 2.4548 2.5383 2.5383 2.5918 2.5918 6.4846 6.4846 6.6186 6.6186 7.2781 7.2781 8.0628 8.0628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1608-0.8424 ( 16587 PWs) bands (ev): -42.1740 -42.1740 -42.1653 -42.1653 -42.1552 -42.1552 -42.1471 -42.1471 -40.7734 -40.7734 -12.4961 -12.4961 -12.4464 -12.4464 -8.0213 -8.0213 -1.8942 -1.8942 -1.7871 -1.7871 -1.1525 -1.1525 -0.7879 -0.7879 -0.5601 -0.5601 -0.2444 -0.2444 2.4505 2.4505 2.4795 2.4795 2.5278 2.5278 6.6830 6.6830 7.1245 7.1245 7.5248 7.5248 7.9044 7.9044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1608-0.5786 ( 16571 PWs) bands (ev): -42.1745 -42.1745 -42.1654 -42.1654 -42.1551 -42.1551 -42.1472 -42.1472 -40.7735 -40.7735 -12.5912 -12.5912 -12.4728 -12.4728 -7.9873 -7.9873 -1.6377 -1.6377 -1.4978 -1.4978 -1.1029 -1.1029 -0.7673 -0.7673 -0.4497 -0.4497 -0.1714 -0.1714 2.3067 2.3067 2.4221 2.4221 2.4558 2.4558 6.4913 6.4913 7.3244 7.3244 7.5842 7.5842 7.9709 7.9709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1608-0.3149 ( 16536 PWs) bands (ev): -42.1752 -42.1752 -42.1657 -42.1657 -42.1547 -42.1547 -42.1472 -42.1472 -40.7735 -40.7735 -12.6896 -12.6896 -12.4805 -12.4805 -7.9555 -7.9555 -1.6857 -1.6857 -1.4798 -1.4798 -0.6955 -0.6955 -0.4577 -0.4577 -0.2861 -0.2861 -0.0832 -0.0832 2.1741 2.1741 2.3176 2.3176 2.4329 2.4329 5.6922 5.6922 7.5192 7.5192 7.7204 7.7204 8.0195 8.0195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1608-0.0511 ( 16532 PWs) bands (ev): -42.1757 -42.1757 -42.1659 -42.1659 -42.1544 -42.1544 -42.1470 -42.1470 -40.7736 -40.7736 -12.7354 -12.7354 -12.4663 -12.4663 -7.9448 -7.9448 -1.7143 -1.7143 -1.4350 -1.4350 -0.7009 -0.7009 -0.3921 -0.3921 -0.2327 -0.2327 0.1313 0.1313 2.1694 2.1694 2.3087 2.3087 2.4492 2.4492 5.0693 5.0693 7.1626 7.1626 7.8316 7.8316 8.2179 8.2179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3217 0.4253 ( 16598 PWs) bands (ev): -42.1752 -42.1752 -42.1660 -42.1660 -42.1542 -42.1542 -42.1465 -42.1465 -40.7734 -40.7734 -12.6003 -12.6003 -12.4097 -12.4097 -8.0027 -8.0027 -1.5626 -1.5626 -1.3240 -1.3240 -1.2119 -1.2119 -0.9603 -0.9603 -0.5874 -0.5874 -0.3391 -0.3391 2.2205 2.2205 2.4556 2.4556 2.4972 2.4972 6.2452 6.2452 6.6111 6.6111 7.2040 7.2040 7.9978 7.9978 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3217 0.6890 ( 16594 PWs) bands (ev): -42.1747 -42.1747 -42.1659 -42.1659 -42.1543 -42.1543 -42.1464 -42.1464 -40.7734 -40.7734 -12.5053 -12.5053 -12.4023 -12.4023 -8.0317 -8.0317 -1.8294 -1.8294 -1.7516 -1.7516 -1.0996 -1.0996 -0.8755 -0.8755 -0.7280 -0.7280 -0.2952 -0.2952 2.2549 2.2549 2.5622 2.5622 2.6006 2.6006 5.8015 5.8015 6.7781 6.7781 7.2586 7.2586 7.6480 7.6480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3217 0.9528 ( 16604 PWs) bands (ev): -42.1743 -42.1743 -42.1657 -42.1657 -42.1547 -42.1547 -42.1466 -42.1466 -40.7734 -40.7734 -12.4623 -12.4623 -12.4228 -12.4228 -8.0378 -8.0378 -2.0040 -2.0040 -1.8713 -1.8713 -1.0708 -1.0708 -0.8011 -0.8011 -0.6241 -0.6241 -0.3254 -0.3254 2.3540 2.3540 2.5660 2.5660 2.5841 2.5841 5.9780 5.9780 6.6665 6.6665 7.4809 7.4809 7.8671 7.8671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3217 1.2165 ( 16575 PWs) bands (ev): -42.1741 -42.1741 -42.1655 -42.1655 -42.1551 -42.1551 -42.1470 -42.1470 -40.7734 -40.7734 -12.5002 -12.5002 -12.4583 -12.4583 -8.0178 -8.0178 -1.8513 -1.8513 -1.6896 -1.6896 -1.2152 -1.2152 -0.7675 -0.7675 -0.5050 -0.5050 -0.2667 -0.2667 2.3794 2.3794 2.4516 2.4516 2.5244 2.5244 6.7730 6.7730 6.8941 6.8941 7.8063 7.8063 7.9118 7.9118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3217-0.6297 ( 16571 PWs) bands (ev): -42.1743 -42.1743 -42.1654 -42.1654 -42.1553 -42.1553 -42.1473 -42.1473 -40.7735 -40.7735 -12.5670 -12.5670 -12.5156 -12.5156 -7.9833 -7.9833 -1.6532 -1.6532 -1.5057 -1.5057 -1.0954 -1.0954 -0.6491 -0.6491 -0.4167 -0.4167 -0.1302 -0.1302 2.2192 2.2192 2.4373 2.4373 2.4497 2.4497 6.8472 6.8472 7.5095 7.5095 7.7696 7.7696 7.8384 7.8384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3217-0.3660 ( 16549 PWs) bands (ev): -42.1748 -42.1748 -42.1656 -42.1656 -42.1552 -42.1552 -42.1473 -42.1473 -40.7735 -40.7735 -12.6549 -12.6549 -12.5270 -12.5270 -7.9540 -7.9540 -1.7156 -1.7156 -1.5137 -1.5137 -0.6875 -0.6875 -0.3964 -0.3964 -0.1928 -0.1928 -0.0385 -0.0385 2.0800 2.0800 2.3596 2.3596 2.4293 2.4293 6.1664 6.1664 7.2669 7.2669 7.3601 7.3601 8.3344 8.3344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3217-0.1022 ( 16544 PWs) bands (ev): -42.1752 -42.1752 -42.1658 -42.1658 -42.1548 -42.1548 -42.1471 -42.1471 -40.7736 -40.7736 -12.7029 -12.7029 -12.4978 -12.4978 -7.9473 -7.9473 -1.7251 -1.7251 -1.4905 -1.4905 -0.6305 -0.6305 -0.3830 -0.3830 -0.1835 -0.1835 0.0876 0.0876 2.0568 2.0568 2.3303 2.3303 2.4393 2.4393 5.6061 5.6061 7.0471 7.0471 7.5550 7.5550 8.2385 8.2385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3217 0.1615 ( 16567 PWs) bands (ev): -42.1754 -42.1754 -42.1660 -42.1660 -42.1544 -42.1544 -42.1468 -42.1468 -40.7735 -40.7735 -12.6812 -12.6812 -12.4492 -12.4492 -7.9675 -7.9675 -1.6433 -1.6433 -1.3460 -1.3460 -0.8242 -0.8242 -0.6232 -0.6232 -0.3748 -0.3748 -0.2473 -0.2473 2.1817 2.1817 2.3851 2.3851 2.4204 2.4204 5.7132 5.7132 7.2104 7.2104 7.4076 7.4076 8.4307 8.4307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4825 0.6379 ( 16582 PWs) bands (ev): -42.1748 -42.1748 -42.1661 -42.1661 -42.1542 -42.1542 -42.1463 -42.1463 -40.7734 -40.7734 -12.4910 -12.4910 -12.4084 -12.4084 -8.0347 -8.0347 -1.8474 -1.8474 -1.7377 -1.7377 -1.0832 -1.0832 -0.9187 -0.9187 -0.7079 -0.7079 -0.2989 -0.2989 2.2245 2.2245 2.5754 2.5754 2.6128 2.6128 5.5357 5.5357 7.0500 7.0500 7.2595 7.2595 7.4219 7.4219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4825 0.9017 ( 16593 PWs) bands (ev): -42.1746 -42.1746 -42.1660 -42.1660 -42.1544 -42.1544 -42.1464 -42.1464 -40.7734 -40.7734 -12.4736 -12.4736 -12.4182 -12.4182 -8.0368 -8.0368 -1.9154 -1.9154 -1.7846 -1.7846 -1.0869 -1.0869 -0.8690 -0.8690 -0.6750 -0.6750 -0.3029 -0.3029 2.2693 2.2693 2.5751 2.5751 2.6048 2.6048 5.5914 5.5914 6.8592 6.8592 7.4273 7.4273 7.5504 7.5504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4825 1.1654 ( 16580 PWs) bands (ev): -42.1745 -42.1745 -42.1658 -42.1658 -42.1548 -42.1548 -42.1467 -42.1467 -40.7734 -40.7734 -12.5360 -12.5360 -12.4397 -12.4397 -8.0137 -8.0137 -1.7557 -1.7557 -1.5501 -1.5501 -1.2458 -1.2458 -0.8195 -0.8195 -0.5131 -0.5131 -0.2892 -0.2892 2.3141 2.3141 2.4439 2.4439 2.5269 2.5269 6.3202 6.3202 6.7580 6.7580 7.5512 7.5512 7.9691 7.9691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4825 1.4292 ( 16581 PWs) bands (ev): -42.1744 -42.1744 -42.1656 -42.1656 -42.1552 -42.1552 -42.1471 -42.1471 -40.7735 -40.7735 -12.5911 -12.5911 -12.5092 -12.5092 -7.9788 -7.9788 -1.6670 -1.6670 -1.4515 -1.4515 -1.0312 -1.0312 -0.5958 -0.5958 -0.3995 -0.3995 -0.1450 -0.1450 2.1565 2.1565 2.4352 2.4352 2.4499 2.4499 6.7499 6.7499 7.2281 7.2281 7.3806 7.3806 8.1030 8.1031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4825-0.4171 ( 16563 PWs) bands (ev): -42.1745 -42.1745 -42.1656 -42.1656 -42.1554 -42.1554 -42.1474 -42.1474 -40.7736 -40.7736 -12.6221 -12.6221 -12.5694 -12.5694 -7.9526 -7.9526 -1.7462 -1.7462 -1.4910 -1.4910 -0.6980 -0.6980 -0.3562 -0.3562 -0.1290 -0.1290 -0.0190 -0.0190 2.0348 2.0348 2.3912 2.3912 2.4283 2.4283 6.4642 6.4642 7.0178 7.0178 7.1260 7.1260 8.4867 8.4867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4825-0.1533 ( 16561 PWs) bands (ev): -42.1747 -42.1747 -42.1657 -42.1657 -42.1553 -42.1553 -42.1473 -42.1473 -40.7736 -40.7736 -12.6560 -12.6560 -12.5417 -12.5417 -7.9502 -7.9502 -1.7448 -1.7448 -1.4927 -1.4927 -0.6551 -0.6551 -0.3631 -0.3631 -0.1300 -0.1300 0.0244 0.0244 2.0167 2.0167 2.3763 2.3763 2.4324 2.4324 6.1925 6.1925 7.0098 7.0098 7.1301 7.1301 8.4489 8.4489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4825 0.1104 ( 16567 PWs) bands (ev): -42.1749 -42.1749 -42.1658 -42.1658 -42.1548 -42.1548 -42.1469 -42.1469 -40.7735 -40.7735 -12.6406 -12.6406 -12.4755 -12.4755 -7.9734 -7.9734 -1.6576 -1.6576 -1.3977 -1.3977 -0.9162 -0.9162 -0.6082 -0.6082 -0.3811 -0.3811 -0.1979 -0.1979 2.1363 2.1363 2.4215 2.4215 2.4380 2.4380 6.2176 6.2176 7.1016 7.1016 7.3035 7.3035 8.2889 8.2889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4825 0.3742 ( 16590 PWs) bands (ev): -42.1749 -42.1749 -42.1660 -42.1660 -42.1544 -42.1544 -42.1465 -42.1465 -40.7734 -40.7734 -12.5728 -12.5728 -12.4202 -12.4202 -8.0085 -8.0085 -1.6356 -1.6356 -1.4147 -1.4147 -1.2412 -1.2412 -0.9086 -0.9086 -0.5557 -0.5557 -0.3152 -0.3152 2.2493 2.2493 2.4548 2.4548 2.5157 2.5157 6.1617 6.1617 6.6422 6.6422 7.3141 7.3141 7.9084 7.9084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1035 0.1243 ( 16521 PWs) bands (ev): -42.1755 -42.1755 -42.1658 -42.1658 -42.1546 -42.1546 -42.1471 -42.1471 -40.7736 -40.7736 -12.7209 -12.7209 -12.4828 -12.4828 -7.9452 -7.9452 -1.7206 -1.7206 -1.4798 -1.4798 -0.6483 -0.6483 -0.3843 -0.3843 -0.1933 -0.1933 0.1225 0.1225 2.1103 2.1103 2.3055 2.3055 2.4424 2.4424 5.3294 5.3294 7.1178 7.1178 7.7949 7.7949 8.0745 8.0745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1035 0.3880 ( 16554 PWs) bands (ev): -42.1749 -42.1749 -42.1656 -42.1656 -42.1550 -42.1550 -42.1473 -42.1473 -40.7735 -40.7735 -12.6605 -12.6605 -12.4987 -12.4987 -7.9597 -7.9597 -1.6815 -1.6815 -1.5013 -1.5013 -0.7440 -0.7440 -0.4734 -0.4734 -0.2835 -0.2835 -0.1058 -0.1058 2.1515 2.1515 2.3500 2.3500 2.4330 2.4330 6.0514 6.0514 7.4839 7.4839 7.5961 7.5961 8.1072 8.1072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1035 0.6518 ( 16568 PWs) bands (ev): -42.1743 -42.1743 -42.1654 -42.1654 -42.1552 -42.1552 -42.1473 -42.1473 -40.7735 -40.7735 -12.5605 -12.5605 -12.4856 -12.4856 -7.9930 -7.9930 -1.6567 -1.6567 -1.5434 -1.5434 -1.1709 -1.1709 -0.7578 -0.7578 -0.4598 -0.4598 -0.1565 -0.1565 2.3024 2.3024 2.4489 2.4489 2.4612 2.4612 6.7327 6.7327 7.4275 7.4275 7.7059 7.7059 7.8766 7.8766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1035 0.9155 ( 16578 PWs) bands (ev): -42.1740 -42.1740 -42.1654 -42.1654 -42.1551 -42.1551 -42.1470 -42.1470 -40.7734 -40.7734 -12.4813 -12.4813 -12.4474 -12.4474 -8.0254 -8.0254 -1.9450 -1.9450 -1.8051 -1.8051 -1.1530 -1.1530 -0.7630 -0.7630 -0.5351 -0.5351 -0.2877 -0.2877 2.4406 2.4406 2.4735 2.4735 2.5401 2.5401 6.7437 6.7437 6.9574 6.9574 7.5926 7.5926 7.8746 7.8746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1035-0.9307 ( 16582 PWs) bands (ev): -42.1742 -42.1742 -42.1655 -42.1655 -42.1548 -42.1548 -42.1468 -42.1468 -40.7734 -40.7734 -12.4644 -12.4644 -12.4156 -12.4156 -8.0385 -8.0385 -2.0368 -2.0368 -1.9213 -1.9213 -1.0194 -1.0194 -0.8083 -0.8083 -0.6340 -0.6340 -0.3282 -0.3282 2.3998 2.3998 2.5621 2.5621 2.5934 2.5934 6.1921 6.1921 6.5749 6.5749 7.3137 7.3137 8.0326 8.0326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1035-0.6670 ( 16595 PWs) bands (ev): -42.1747 -42.1747 -42.1658 -42.1658 -42.1544 -42.1544 -42.1466 -42.1466 -40.7734 -40.7734 -12.5280 -12.5280 -12.4021 -12.4021 -8.0249 -8.0249 -1.7744 -1.7744 -1.7003 -1.7003 -1.1268 -1.1268 -0.8929 -0.8929 -0.7010 -0.7010 -0.2884 -0.2884 2.2945 2.2945 2.5320 2.5320 2.5775 2.5775 6.0937 6.0937 6.6529 6.6529 7.1304 7.1304 7.8712 7.8712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1035-0.4032 ( 16582 PWs) bands (ev): -42.1753 -42.1753 -42.1660 -42.1660 -42.1542 -42.1542 -42.1466 -42.1466 -40.7735 -40.7735 -12.6306 -12.6306 -12.4149 -12.4149 -7.9918 -7.9918 -1.5608 -1.5608 -1.2529 -1.2529 -1.1340 -1.1340 -0.9137 -0.9137 -0.5537 -0.5537 -0.3487 -0.3487 2.2427 2.2427 2.4182 2.4182 2.4699 2.4699 6.1103 6.1103 6.8425 6.8425 7.2336 7.2336 8.2223 8.2223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1035-0.1395 ( 16558 PWs) bands (ev): -42.1757 -42.1757 -42.1660 -42.1660 -42.1543 -42.1543 -42.1468 -42.1468 -40.7735 -40.7735 -12.7090 -12.7090 -12.4482 -12.4482 -7.9586 -7.9586 -1.6642 -1.6642 -1.3541 -1.3541 -0.7633 -0.7633 -0.5305 -0.5305 -0.3650 -0.3650 -0.1470 -0.1470 2.2077 2.2077 2.3583 2.3583 2.4149 2.4149 5.3752 5.3752 7.2537 7.2537 7.6859 7.6859 8.4634 8.4634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0574 0.3369 ( 16561 PWs) bands (ev): -42.1752 -42.1752 -42.1659 -42.1659 -42.1547 -42.1547 -42.1469 -42.1469 -40.7735 -40.7735 -12.6758 -12.6758 -12.4697 -12.4697 -7.9639 -7.9639 -1.6700 -1.6700 -1.3995 -1.3995 -0.7821 -0.7821 -0.5447 -0.5447 -0.3423 -0.3423 -0.1638 -0.1638 2.1240 2.1240 2.3861 2.3861 2.4339 2.4339 5.8459 5.8459 7.1637 7.1637 7.4328 7.4328 8.3413 8.3413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0574 0.6007 ( 16570 PWs) bands (ev): -42.1745 -42.1745 -42.1655 -42.1655 -42.1549 -42.1549 -42.1470 -42.1470 -40.7734 -40.7734 -12.5734 -12.5734 -12.4544 -12.4544 -7.9979 -7.9979 -1.6650 -1.6650 -1.4987 -1.4987 -1.1958 -1.1958 -0.8164 -0.8164 -0.4733 -0.4733 -0.2224 -0.2224 2.2829 2.2829 2.4449 2.4449 2.4996 2.4996 6.5617 6.5617 6.9211 6.9211 7.5643 7.5643 8.0540 8.0540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0574 0.8644 ( 16556 PWs) bands (ev): -42.1740 -42.1740 -42.1653 -42.1653 -42.1551 -42.1551 -42.1471 -42.1471 -40.7734 -40.7734 -12.4862 -12.4862 -12.4295 -12.4295 -8.0283 -8.0283 -1.9511 -1.9511 -1.8886 -1.8886 -1.0997 -1.0997 -0.7957 -0.7957 -0.5657 -0.5657 -0.2768 -0.2768 2.4517 2.4517 2.4925 2.4925 2.5644 2.5644 6.6209 6.6209 6.8001 6.8001 7.6204 7.6204 7.9526 7.9526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0574 1.1282 ( 16578 PWs) bands (ev): -42.1739 -42.1739 -42.1653 -42.1653 -42.1550 -42.1550 -42.1470 -42.1470 -40.7734 -40.7734 -12.4651 -12.4651 -12.4146 -12.4146 -8.0378 -8.0378 -2.0698 -2.0698 -1.9876 -1.9876 -0.9982 -0.9982 -0.7781 -0.7781 -0.6091 -0.6091 -0.3293 -0.3293 2.4819 2.4819 2.5342 2.5342 2.5741 2.5741 6.5315 6.5315 6.6197 6.6197 7.5215 7.5215 7.9122 7.9122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0574-0.7181 ( 16569 PWs) bands (ev): -42.1744 -42.1744 -42.1655 -42.1655 -42.1548 -42.1548 -42.1469 -42.1469 -40.7734 -40.7734 -12.5207 -12.5207 -12.4226 -12.4226 -8.0212 -8.0212 -1.8210 -1.8210 -1.7303 -1.7303 -1.1601 -1.1601 -0.8461 -0.8461 -0.5927 -0.5927 -0.2602 -0.2602 2.3761 2.3761 2.4792 2.4792 2.5600 2.5600 6.3454 6.3454 6.7138 6.7138 7.3752 7.3752 8.1206 8.1206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0574-0.4543 ( 16584 PWs) bands (ev): -42.1751 -42.1751 -42.1659 -42.1659 -42.1545 -42.1545 -42.1467 -42.1467 -40.7735 -40.7735 -12.6251 -12.6251 -12.4390 -12.4390 -7.9875 -7.9875 -1.6088 -1.6088 -1.3362 -1.3362 -1.0890 -1.0890 -0.7996 -0.7996 -0.4753 -0.4753 -0.2915 -0.2915 2.2250 2.2250 2.4187 2.4187 2.4607 2.4607 6.1935 6.1935 6.8583 6.8583 7.3392 7.3392 8.2296 8.2296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0574-0.1906 ( 16564 PWs) bands (ev): -42.1756 -42.1756 -42.1662 -42.1662 -42.1544 -42.1544 -42.1467 -42.1467 -40.7735 -40.7735 -12.7114 -12.7114 -12.4581 -12.4581 -7.9564 -7.9564 -1.6815 -1.6815 -1.3496 -1.3496 -0.7400 -0.7400 -0.4846 -0.4846 -0.3489 -0.3489 -0.0541 -0.0541 2.1379 2.1379 2.3343 2.3343 2.4405 2.4405 5.4095 5.4095 6.9044 6.9044 7.7233 7.7233 8.4646 8.4646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0574 0.0732 ( 16556 PWs) bands (ev): -42.1757 -42.1757 -42.1662 -42.1662 -42.1544 -42.1544 -42.1467 -42.1467 -40.7736 -40.7736 -12.7318 -12.7318 -12.4706 -12.4706 -7.9465 -7.9465 -1.7195 -1.7195 -1.3919 -1.3919 -0.7067 -0.7067 -0.3746 -0.3746 -0.2601 -0.2601 0.1626 0.1626 2.0926 2.0926 2.3075 2.3075 2.4659 2.4659 5.1814 5.1814 6.7126 6.7126 8.0317 8.0317 8.1651 8.1651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2182 0.5496 ( 16588 PWs) bands (ev): -42.1747 -42.1747 -42.1659 -42.1659 -42.1546 -42.1546 -42.1466 -42.1466 -40.7734 -40.7734 -12.5738 -12.5738 -12.4366 -12.4366 -8.0038 -8.0038 -1.6558 -1.6558 -1.4125 -1.4125 -1.2406 -1.2406 -0.8483 -0.8483 -0.5056 -0.5056 -0.2913 -0.2913 2.2640 2.2640 2.4328 2.4328 2.5051 2.5051 6.3346 6.3346 6.6581 6.6581 7.3952 7.3952 8.0326 8.0326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2182 0.8133 ( 16576 PWs) bands (ev): -42.1742 -42.1742 -42.1655 -42.1655 -42.1549 -42.1549 -42.1469 -42.1469 -40.7734 -40.7734 -12.4841 -12.4841 -12.4215 -12.4215 -8.0316 -8.0316 -1.9563 -1.9563 -1.8641 -1.8641 -1.1062 -1.1062 -0.7865 -0.7865 -0.6037 -0.6037 -0.2910 -0.2910 2.3991 2.3991 2.5086 2.5086 2.5743 2.5743 6.2814 6.2814 6.7309 6.7309 7.5219 7.5219 8.1447 8.1447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2182 1.0771 ( 16582 PWs) bands (ev): -42.1739 -42.1739 -42.1652 -42.1652 -42.1551 -42.1551 -42.1471 -42.1471 -40.7734 -40.7734 -12.4658 -12.4658 -12.4170 -12.4170 -8.0370 -8.0370 -2.0590 -2.0590 -1.9900 -1.9900 -1.0174 -1.0174 -0.7598 -0.7598 -0.6049 -0.6049 -0.3225 -0.3225 2.4884 2.4884 2.5200 2.5200 2.5672 2.5672 6.5758 6.5758 6.6544 6.6544 7.5993 7.5993 7.9526 7.9526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2182 1.3408 ( 16582 PWs) bands (ev): -42.1741 -42.1741 -42.1653 -42.1653 -42.1551 -42.1551 -42.1471 -42.1471 -40.7734 -40.7734 -12.5082 -12.5082 -12.4498 -12.4498 -8.0172 -8.0172 -1.8261 -1.8261 -1.7494 -1.7494 -1.1938 -1.1938 -0.8043 -0.8043 -0.4962 -0.4962 -0.2463 -0.2463 2.3667 2.3667 2.4700 2.4700 2.5449 2.5449 6.7872 6.7872 6.8897 6.8897 7.8011 7.8011 8.0268 8.0268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2182-0.5054 ( 16575 PWs) bands (ev): -42.1746 -42.1746 -42.1657 -42.1657 -42.1550 -42.1550 -42.1470 -42.1470 -40.7735 -40.7735 -12.6042 -12.6042 -12.4784 -12.4784 -7.9834 -7.9834 -1.6519 -1.6519 -1.4194 -1.4194 -1.0672 -1.0672 -0.6783 -0.6783 -0.4159 -0.4159 -0.2026 -0.2026 2.1778 2.1778 2.4332 2.4332 2.4607 2.4607 6.5322 6.5322 7.0136 7.0136 7.4120 7.4120 8.1606 8.1606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2182-0.2417 ( 16557 PWs) bands (ev): -42.1752 -42.1752 -42.1661 -42.1661 -42.1548 -42.1548 -42.1468 -42.1468 -40.7735 -40.7735 -12.6934 -12.6934 -12.4877 -12.4877 -7.9551 -7.9551 -1.7115 -1.7115 -1.3803 -1.3803 -0.7139 -0.7139 -0.4370 -0.4370 -0.2810 -0.2810 0.0212 0.0212 2.0444 2.0444 2.3432 2.3432 2.4568 2.4568 5.7377 5.7377 6.6682 6.6682 7.4602 7.4602 8.4251 8.4251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2182 0.0221 ( 16567 PWs) bands (ev): -42.1755 -42.1755 -42.1664 -42.1664 -42.1546 -42.1546 -42.1466 -42.1466 -40.7736 -40.7736 -12.7216 -12.7216 -12.4789 -12.4789 -7.9492 -7.9492 -1.7249 -1.7249 -1.3490 -1.3490 -0.7126 -0.7126 -0.3631 -0.3631 -0.2875 -0.2875 0.1667 0.1667 2.0557 2.0557 2.2768 2.2768 2.4778 2.4778 5.3911 5.3911 6.4185 6.4185 7.7800 7.7800 8.3037 8.3037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2182 0.2858 ( 16561 PWs) bands (ev): -42.1753 -42.1753 -42.1663 -42.1663 -42.1545 -42.1545 -42.1465 -42.1465 -40.7735 -40.7735 -12.6732 -12.6732 -12.4583 -12.4583 -7.9696 -7.9696 -1.6490 -1.6490 -1.2987 -1.2987 -0.8437 -0.8437 -0.6198 -0.6198 -0.3683 -0.3683 -0.2127 -0.2127 2.1317 2.1317 2.3527 2.3527 2.4465 2.4465 5.8545 5.8545 6.7899 6.7899 7.2517 7.2517 8.3835 8.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3791 0.7622 ( 16605 PWs) bands (ev): -42.1744 -42.1744 -42.1658 -42.1658 -42.1546 -42.1546 -42.1465 -42.1465 -40.7734 -40.7734 -12.4752 -12.4752 -12.4230 -12.4230 -8.0348 -8.0348 -1.9410 -1.9410 -1.7922 -1.7922 -1.1208 -1.1208 -0.8191 -0.8191 -0.6217 -0.6217 -0.3156 -0.3156 2.3170 2.3170 2.5510 2.5510 2.5822 2.5822 5.8258 5.8258 6.7555 6.7555 7.5412 7.5412 7.7303 7.7303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3791 1.0260 ( 16582 PWs) bands (ev): -42.1741 -42.1741 -42.1655 -42.1655 -42.1548 -42.1548 -42.1469 -42.1469 -40.7734 -40.7734 -12.4751 -12.4751 -12.4139 -12.4139 -8.0358 -8.0358 -1.9981 -1.9981 -1.9268 -1.9268 -1.0448 -1.0448 -0.7811 -0.7811 -0.6583 -0.6583 -0.2961 -0.2961 2.4128 2.4128 2.5395 2.5395 2.5838 2.5838 6.2269 6.2269 6.6626 6.6626 7.3988 7.3988 8.1572 8.1572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3791 1.2897 ( 16575 PWs) bands (ev): -42.1741 -42.1741 -42.1653 -42.1653 -42.1552 -42.1552 -42.1472 -42.1472 -40.7734 -40.7734 -12.5178 -12.5178 -12.4565 -12.4565 -8.0127 -8.0127 -1.7780 -1.7780 -1.7149 -1.7149 -1.2047 -1.2047 -0.8095 -0.8095 -0.4919 -0.4919 -0.2232 -0.2232 2.3540 2.3540 2.4711 2.4711 2.5331 2.5331 6.7752 6.7752 7.0414 7.0414 7.7774 7.7774 8.0433 8.0433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3791 1.5535 ( 16573 PWs) bands (ev): -42.1743 -42.1743 -42.1655 -42.1655 -42.1553 -42.1553 -42.1472 -42.1472 -40.7735 -40.7735 -12.5772 -12.5772 -12.5231 -12.5231 -7.9788 -7.9788 -1.6670 -1.6670 -1.4712 -1.4712 -1.0415 -1.0415 -0.5857 -0.5857 -0.4022 -0.4022 -0.1265 -0.1265 2.1684 2.1684 2.4350 2.4350 2.4469 2.4469 6.8523 6.8523 7.3743 7.3743 7.4358 7.4358 8.0268 8.0268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3791-0.2928 ( 16582 PWs) bands (ev): -42.1748 -42.1748 -42.1660 -42.1660 -42.1552 -42.1552 -42.1470 -42.1470 -40.7736 -40.7736 -12.6587 -12.6587 -12.5326 -12.5326 -7.9537 -7.9537 -1.7401 -1.7401 -1.3972 -1.3972 -0.7499 -0.7499 -0.3812 -0.3812 -0.1936 -0.1936 0.0533 0.0533 2.0342 2.0342 2.3650 2.3650 2.4510 2.4510 6.1449 6.1449 6.6491 6.6491 7.1022 7.1022 8.4556 8.4557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3791-0.0290 ( 16566 PWs) bands (ev): -42.1751 -42.1751 -42.1663 -42.1663 -42.1549 -42.1549 -42.1466 -42.1466 -40.7736 -40.7736 -12.6919 -12.6919 -12.5053 -12.5053 -7.9523 -7.9523 -1.7368 -1.7368 -1.3327 -1.3327 -0.7447 -0.7447 -0.3841 -0.3841 -0.2343 -0.2343 0.1316 0.1316 2.0244 2.0244 2.3077 2.3077 2.4747 2.4747 5.8050 5.8050 6.3352 6.3352 7.2870 7.2870 8.3193 8.3193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3791 0.2347 ( 16575 PWs) bands (ev): -42.1751 -42.1751 -42.1664 -42.1664 -42.1546 -42.1546 -42.1463 -42.1463 -40.7735 -40.7735 -12.6529 -12.6529 -12.4640 -12.4640 -7.9757 -7.9757 -1.6407 -1.6407 -1.2508 -1.2508 -0.9197 -0.9197 -0.6549 -0.6549 -0.3970 -0.3970 -0.2269 -0.2269 2.1464 2.1464 2.3375 2.3375 2.4624 2.4624 6.0429 6.0429 6.5494 6.5494 7.0834 7.0834 8.2143 8.2143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3791 0.4985 ( 16587 PWs) bands (ev): -42.1748 -42.1748 -42.1662 -42.1662 -42.1545 -42.1545 -42.1463 -42.1463 -40.7734 -40.7734 -12.5615 -12.5615 -12.4325 -12.4325 -8.0100 -8.0100 -1.6389 -1.6389 -1.3803 -1.3803 -1.2641 -1.2641 -0.8827 -0.8827 -0.5137 -0.5137 -0.3457 -0.3457 2.2638 2.2638 2.4575 2.4575 2.4928 2.4928 6.0333 6.0333 6.5246 6.5246 7.3163 7.3163 7.7339 7.7339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5860-0.5136 ( 16591 PWs) bands (ev): -42.1745 -42.1745 -42.1657 -42.1657 -42.1545 -42.1545 -42.1466 -42.1466 -40.7734 -40.7734 -12.4933 -12.4933 -12.4045 -12.4045 -8.0340 -8.0340 -1.8959 -1.8959 -1.8297 -1.8297 -1.0605 -1.0605 -0.8296 -0.8296 -0.7429 -0.7429 -0.2892 -0.2892 2.3148 2.3148 2.5672 2.5672 2.5998 2.5998 5.9444 5.9444 6.6222 6.6222 7.2531 7.2531 7.7998 7.7998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5860-0.2499 ( 16573 PWs) bands (ev): -42.1745 -42.1745 -42.1655 -42.1655 -42.1549 -42.1549 -42.1470 -42.1470 -40.7734 -40.7734 -12.5548 -12.5548 -12.4367 -12.4367 -8.0075 -8.0075 -1.7087 -1.7087 -1.5938 -1.5938 -1.1871 -1.1871 -0.8741 -0.8741 -0.5418 -0.5418 -0.2278 -0.2278 2.3658 2.3658 2.4574 2.4574 2.5176 2.5176 6.4851 6.4851 6.8365 6.8365 7.3750 7.3750 8.1388 8.1388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5860 0.0139 ( 16549 PWs) bands (ev): -42.1744 -42.1744 -42.1654 -42.1654 -42.1553 -42.1553 -42.1473 -42.1473 -40.7735 -40.7735 -12.5978 -12.5978 -12.5188 -12.5188 -7.9734 -7.9734 -1.6597 -1.6597 -1.4989 -1.4989 -0.9635 -0.9635 -0.5709 -0.5709 -0.3739 -0.3739 -0.1102 -0.1102 2.1972 2.1972 2.4029 2.4029 2.4397 2.4397 6.6242 6.6242 7.4017 7.4017 7.8131 7.8131 7.9705 7.9705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5860 0.2776 ( 16587 PWs) bands (ev): -42.1745 -42.1745 -42.1657 -42.1657 -42.1555 -42.1555 -42.1473 -42.1473 -40.7736 -40.7736 -12.6182 -12.6182 -12.5803 -12.5803 -7.9515 -7.9515 -1.7502 -1.7502 -1.4389 -1.4389 -0.7643 -0.7643 -0.3296 -0.3296 -0.1218 -0.1218 0.0395 0.0395 2.0936 2.0936 2.3478 2.3478 2.4360 2.4360 6.2568 6.2568 6.9227 6.9227 7.0086 7.0086 8.4711 8.4711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5860-1.5686 ( 16595 PWs) bands (ev): -42.1747 -42.1747 -42.1661 -42.1661 -42.1553 -42.1553 -42.1469 -42.1469 -40.7736 -40.7736 -12.6476 -12.6476 -12.5442 -12.5442 -7.9547 -7.9547 -1.7439 -1.7439 -1.3351 -1.3351 -0.8290 -0.8290 -0.3788 -0.3788 -0.1880 -0.1880 0.0710 0.0710 2.0862 2.0862 2.3356 2.3356 2.4569 2.4569 6.1136 6.1136 6.6290 6.6290 6.9835 6.9835 8.4027 8.4027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5860-1.3049 ( 16569 PWs) bands (ev): -42.1748 -42.1748 -42.1663 -42.1663 -42.1549 -42.1549 -42.1465 -42.1465 -40.7735 -40.7735 -12.6180 -12.6180 -12.4831 -12.4831 -7.9812 -7.9812 -1.6565 -1.6565 -1.2600 -1.2600 -1.0097 -1.0097 -0.6733 -0.6733 -0.4341 -0.4341 -0.1957 -0.1957 2.1929 2.1929 2.3645 2.3645 2.4550 2.4550 6.3250 6.3250 6.5486 6.5486 7.0332 7.0332 8.2601 8.2601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5860-1.0411 ( 16591 PWs) bands (ev): -42.1747 -42.1747 -42.1663 -42.1663 -42.1545 -42.1545 -42.1462 -42.1462 -40.7734 -40.7734 -12.5384 -12.5384 -12.4391 -12.4391 -8.0154 -8.0154 -1.6858 -1.6858 -1.4051 -1.4051 -1.2771 -1.2771 -0.8692 -0.8692 -0.5040 -0.5040 -0.3756 -0.3756 2.3162 2.3162 2.4602 2.4602 2.4969 2.4969 5.9294 5.9294 6.4023 6.4023 7.3519 7.3519 7.5847 7.5847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5860-0.7774 ( 16613 PWs) bands (ev): -42.1747 -42.1747 -42.1661 -42.1661 -42.1543 -42.1543 -42.1463 -42.1463 -40.7734 -40.7734 -12.4624 -12.4624 -12.4300 -12.4300 -8.0373 -8.0373 -1.9186 -1.9186 -1.7414 -1.7414 -1.0920 -1.0920 -0.8925 -0.8925 -0.6470 -0.6470 -0.3320 -0.3320 2.2800 2.2800 2.5730 2.5730 2.6100 2.6100 5.6073 5.6073 6.4621 6.4621 7.3576 7.3576 7.8649 7.8649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4252-0.3010 ( 16594 PWs) bands (ev): -42.1750 -42.1750 -42.1657 -42.1657 -42.1545 -42.1545 -42.1468 -42.1468 -40.7734 -40.7734 -12.5920 -12.5920 -12.4173 -12.4173 -8.0020 -8.0020 -1.6256 -1.6256 -1.4265 -1.4265 -1.1624 -1.1624 -0.9487 -0.9487 -0.5842 -0.5842 -0.2851 -0.2851 2.3254 2.3254 2.4451 2.4451 2.5014 2.5014 6.3047 6.3047 6.8140 6.8140 7.1060 7.1060 8.1758 8.1758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4252-0.0372 ( 16556 PWs) bands (ev): -42.1749 -42.1749 -42.1655 -42.1655 -42.1549 -42.1549 -42.1473 -42.1473 -40.7735 -40.7735 -12.6465 -12.6465 -12.4848 -12.4848 -7.9675 -7.9675 -1.6525 -1.6525 -1.4883 -1.4883 -0.8435 -0.8435 -0.5779 -0.5779 -0.3530 -0.3530 -0.1552 -0.1552 2.2488 2.2488 2.3335 2.3335 2.4377 2.4377 6.1223 6.1223 7.5424 7.5424 7.7646 7.7646 7.9501 7.9501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4252 0.2265 ( 16559 PWs) bands (ev): -42.1747 -42.1747 -42.1655 -42.1655 -42.1554 -42.1554 -42.1474 -42.1474 -40.7736 -40.7736 -12.6460 -12.6460 -12.5567 -12.5567 -7.9485 -7.9485 -1.7317 -1.7317 -1.5276 -1.5276 -0.6824 -0.6824 -0.3255 -0.3255 -0.0722 -0.0722 0.0066 0.0066 2.1612 2.1612 2.2680 2.2680 2.4229 2.4229 6.1091 6.1091 7.0680 7.0680 7.3283 7.3283 8.3198 8.3198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4252 0.4903 ( 16566 PWs) bands (ev): -42.1745 -42.1745 -42.1657 -42.1657 -42.1555 -42.1555 -42.1473 -42.1473 -40.7735 -40.7735 -12.5988 -12.5988 -12.5845 -12.5845 -7.9561 -7.9561 -1.7326 -1.7326 -1.4147 -1.4147 -0.8362 -0.8362 -0.3592 -0.3592 -0.2043 -0.2043 0.0135 0.0135 2.1809 2.1809 2.3091 2.3091 2.4356 2.4356 6.2852 6.2852 6.9545 6.9545 7.1846 7.1846 8.5084 8.5084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4252-1.3560 ( 16571 PWs) bands (ev): -42.1744 -42.1744 -42.1659 -42.1659 -42.1552 -42.1552 -42.1468 -42.1468 -40.7735 -40.7735 -12.5740 -12.5740 -12.5097 -12.5097 -7.9855 -7.9855 -1.6783 -1.6783 -1.3288 -1.3288 -1.1212 -1.1212 -0.6112 -0.6112 -0.5157 -0.5157 -0.1454 -0.1454 2.2800 2.2800 2.3772 2.3772 2.4273 2.4273 6.5903 6.5903 6.9495 6.9495 7.1719 7.1719 8.4362 8.4362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4252-1.0923 ( 16589 PWs) bands (ev): -42.1745 -42.1745 -42.1661 -42.1661 -42.1547 -42.1547 -42.1464 -42.1464 -40.7734 -40.7734 -12.5089 -12.5089 -12.4519 -12.4519 -8.0196 -8.0196 -1.7920 -1.7920 -1.5087 -1.5087 -1.2666 -1.2666 -0.7915 -0.7915 -0.5040 -0.5040 -0.3682 -0.3682 2.3738 2.3738 2.4511 2.4511 2.4958 2.4958 6.1398 6.1398 6.4405 6.4405 7.4724 7.4724 7.7748 7.7748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4252-0.8285 ( 16607 PWs) bands (ev): -42.1747 -42.1747 -42.1661 -42.1661 -42.1543 -42.1543 -42.1462 -42.1462 -40.7734 -40.7734 -12.4551 -12.4551 -12.4322 -12.4322 -8.0387 -8.0387 -1.9289 -1.9289 -1.7521 -1.7521 -1.0600 -1.0600 -0.9102 -0.9102 -0.6642 -0.6642 -0.3394 -0.3394 2.2788 2.2788 2.5831 2.5831 2.6209 2.6209 5.7049 5.7049 6.2084 6.2084 7.3119 7.3119 8.0564 8.0565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4252-0.5647 ( 16604 PWs) bands (ev): -42.1749 -42.1749 -42.1659 -42.1659 -42.1542 -42.1542 -42.1464 -42.1464 -40.7734 -40.7734 -12.5121 -12.5121 -12.3956 -12.3956 -8.0315 -8.0315 -1.7902 -1.7902 -1.7439 -1.7439 -1.0844 -1.0844 -0.8747 -0.8747 -0.7886 -0.7886 -0.3083 -0.3083 2.2259 2.2259 2.5778 2.5778 2.6066 2.6066 5.9919 5.9919 6.4006 6.4006 7.3980 7.3980 7.5904 7.5904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2643-0.0884 ( 16535 PWs) bands (ev): -42.1754 -42.1754 -42.1657 -42.1657 -42.1545 -42.1545 -42.1470 -42.1470 -40.7735 -40.7735 -12.6862 -12.6862 -12.4584 -12.4584 -7.9623 -7.9623 -1.6580 -1.6580 -1.4211 -1.4211 -0.7696 -0.7696 -0.5563 -0.5563 -0.3603 -0.3603 -0.1935 -0.1935 2.2584 2.2584 2.3133 2.3133 2.4316 2.4316 5.6527 5.6527 7.5971 7.5971 7.6496 7.6496 8.1391 8.1391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2643 0.1754 ( 16525 PWs) bands (ev): -42.1751 -42.1751 -42.1656 -42.1656 -42.1550 -42.1550 -42.1474 -42.1474 -40.7736 -40.7736 -12.6905 -12.6905 -12.5135 -12.5135 -7.9460 -7.9460 -1.7152 -1.7152 -1.5556 -1.5556 -0.6105 -0.6105 -0.3659 -0.3659 -0.1194 -0.1194 0.0563 0.0563 2.1686 2.1686 2.2350 2.2350 2.4233 2.4233 5.7312 5.7312 7.4133 7.4133 7.4382 7.4382 8.0781 8.0781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2643 0.4392 ( 16539 PWs) bands (ev): -42.1746 -42.1746 -42.1655 -42.1655 -42.1553 -42.1553 -42.1474 -42.1474 -40.7735 -40.7735 -12.6300 -12.6300 -12.5422 -12.5422 -7.9574 -7.9574 -1.7001 -1.7001 -1.5113 -1.5113 -0.7735 -0.7735 -0.3974 -0.3974 -0.2355 -0.2355 -0.0443 -0.0443 2.2124 2.2124 2.2855 2.2855 2.4282 2.4282 6.2904 6.2904 7.1985 7.1985 7.6391 7.6391 8.2778 8.2778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2643 0.7029 ( 16556 PWs) bands (ev): -42.1742 -42.1742 -42.1655 -42.1655 -42.1553 -42.1553 -42.1471 -42.1471 -40.7735 -40.7735 -12.5385 -12.5385 -12.5266 -12.5266 -7.9891 -7.9891 -1.6780 -1.6780 -1.4573 -1.4573 -1.1641 -1.1641 -0.6528 -0.6528 -0.5012 -0.5012 -0.1260 -0.1260 2.3293 2.3293 2.3845 2.3845 2.4369 2.4369 6.8181 6.8181 7.4462 7.4462 7.5570 7.5570 8.0849 8.0849 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2643-1.1434 ( 16568 PWs) bands (ev): -42.1742 -42.1742 -42.1657 -42.1657 -42.1549 -42.1549 -42.1467 -42.1467 -40.7734 -40.7734 -12.4809 -12.4809 -12.4632 -12.4632 -8.0227 -8.0227 -1.8911 -1.8911 -1.6635 -1.6635 -1.2216 -1.2216 -0.7369 -0.7369 -0.5217 -0.5217 -0.3257 -0.3257 2.3949 2.3949 2.4778 2.4778 2.4972 2.4972 6.5529 6.5529 6.6873 6.6873 7.6876 7.6876 7.9043 7.9043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2643-0.8796 ( 16600 PWs) bands (ev): -42.1745 -42.1745 -42.1659 -42.1659 -42.1545 -42.1545 -42.1464 -42.1464 -40.7734 -40.7734 -12.4599 -12.4599 -12.4230 -12.4230 -8.0390 -8.0390 -1.9782 -1.9782 -1.8262 -1.8262 -1.0524 -1.0524 -0.8512 -0.8512 -0.6565 -0.6565 -0.3354 -0.3354 2.3142 2.3142 2.5915 2.5915 2.6018 2.6018 5.9262 5.9262 6.2918 6.2918 7.5163 7.5163 7.7544 7.7544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2643-0.6159 ( 16604 PWs) bands (ev): -42.1749 -42.1749 -42.1659 -42.1659 -42.1542 -42.1542 -42.1464 -42.1464 -40.7734 -40.7734 -12.5250 -12.5250 -12.3935 -12.3935 -8.0283 -8.0283 -1.7421 -1.7421 -1.7006 -1.7006 -1.1119 -1.1119 -0.8973 -0.8973 -0.7717 -0.7717 -0.3135 -0.3135 2.2136 2.2136 2.5665 2.5665 2.5976 2.5976 6.0920 6.0920 6.4014 6.4014 7.3203 7.3203 7.6281 7.6281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2643-0.3521 ( 16595 PWs) bands (ev): -42.1753 -42.1753 -42.1659 -42.1659 -42.1542 -42.1542 -42.1467 -42.1467 -40.7735 -40.7735 -12.6189 -12.6189 -12.4083 -12.4083 -7.9966 -7.9966 -1.5608 -1.5608 -1.2785 -1.2785 -1.1592 -1.1592 -0.9701 -0.9701 -0.5961 -0.5961 -0.3439 -0.3439 2.2566 2.2566 2.4331 2.4331 2.4917 2.4917 6.1937 6.1937 6.8730 6.8730 7.0878 7.0878 8.1984 8.1984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2069 0.2486 ( 16549 PWs) bands (ev): -42.1747 -42.1747 -42.1656 -42.1656 -42.1553 -42.1553 -42.1474 -42.1474 -40.7736 -40.7736 -12.6549 -12.6549 -12.5517 -12.5517 -7.9476 -7.9476 -1.7556 -1.7556 -1.5051 -1.5051 -0.6297 -0.6297 -0.3450 -0.3450 -0.0724 -0.0724 0.0427 0.0427 2.0110 2.0110 2.3682 2.3682 2.4288 2.4288 6.1785 6.1785 6.9913 6.9913 7.0823 7.0823 8.4392 8.4392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2069 0.5123 ( 16569 PWs) bands (ev): -42.1745 -42.1745 -42.1655 -42.1655 -42.1554 -42.1554 -42.1474 -42.1474 -40.7735 -40.7735 -12.6053 -12.6053 -12.5555 -12.5555 -7.9615 -7.9615 -1.7121 -1.7121 -1.4816 -1.4816 -0.8110 -0.8110 -0.4134 -0.4134 -0.2737 -0.2737 -0.0625 -0.0625 2.0817 2.0817 2.4093 2.4093 2.4315 2.4315 6.6486 6.6486 7.1624 7.1624 7.3022 7.3022 8.3482 8.3482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2069 0.7761 ( 16586 PWs) bands (ev): -42.1744 -42.1744 -42.1656 -42.1656 -42.1551 -42.1551 -42.1470 -42.1470 -40.7735 -40.7735 -12.5632 -12.5632 -12.4834 -12.4834 -7.9939 -7.9939 -1.6742 -1.6742 -1.4671 -1.4671 -1.1949 -1.1949 -0.7215 -0.7215 -0.4469 -0.4469 -0.1995 -0.1995 2.2361 2.2361 2.4355 2.4355 2.4805 2.4805 6.8223 6.8223 6.9973 6.9973 7.5289 7.5289 8.0798 8.0798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2069 1.0398 ( 16595 PWs) bands (ev): -42.1744 -42.1744 -42.1658 -42.1658 -42.1547 -42.1547 -42.1466 -42.1466 -40.7734 -40.7734 -12.5027 -12.5027 -12.4278 -12.4278 -8.0261 -8.0261 -1.8634 -1.8634 -1.6870 -1.6870 -1.1935 -1.1935 -0.8163 -0.8163 -0.5643 -0.5643 -0.3119 -0.3119 2.3287 2.3287 2.4932 2.4932 2.5573 2.5573 6.0409 6.0409 6.7700 6.7700 7.5871 7.5871 7.8238 7.8238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2069-0.8064 ( 16588 PWs) bands (ev): -42.1747 -42.1747 -42.1660 -42.1660 -42.1543 -42.1543 -42.1463 -42.1463 -40.7734 -40.7734 -12.4656 -12.4656 -12.4169 -12.4169 -8.0393 -8.0393 -1.9241 -1.9241 -1.8189 -1.8189 -1.0299 -1.0299 -0.8974 -0.8974 -0.7160 -0.7160 -0.2957 -0.2957 2.2525 2.2525 2.5938 2.5938 2.6216 2.6216 5.5147 5.5147 6.8905 6.8905 7.3831 7.3831 7.4994 7.4994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2069-0.5427 ( 16593 PWs) bands (ev): -42.1749 -42.1749 -42.1661 -42.1661 -42.1542 -42.1542 -42.1463 -42.1463 -40.7734 -40.7734 -12.5263 -12.5263 -12.4051 -12.4051 -8.0257 -8.0257 -1.7471 -1.7471 -1.6140 -1.6140 -1.1688 -1.1688 -0.9292 -0.9292 -0.6602 -0.6602 -0.3111 -0.3111 2.2217 2.2217 2.5364 2.5364 2.5756 2.5756 5.7584 5.7584 6.9205 6.9205 7.2255 7.2255 7.5803 7.5803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2069-0.2789 ( 16589 PWs) bands (ev): -42.1750 -42.1750 -42.1660 -42.1660 -42.1545 -42.1545 -42.1466 -42.1466 -40.7735 -40.7735 -12.6121 -12.6121 -12.4342 -12.4342 -7.9931 -7.9931 -1.6013 -1.6013 -1.3224 -1.3224 -1.1562 -1.1562 -0.8376 -0.8376 -0.4943 -0.4943 -0.3053 -0.3053 2.2268 2.2268 2.4229 2.4229 2.4720 2.4720 6.2567 6.2567 6.6968 6.6968 7.3027 7.3027 8.1457 8.1457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2069-0.0152 ( 16559 PWs) bands (ev): -42.1750 -42.1750 -42.1658 -42.1658 -42.1549 -42.1549 -42.1471 -42.1471 -40.7735 -40.7735 -12.6639 -12.6639 -12.4956 -12.4956 -7.9607 -7.9607 -1.6945 -1.6945 -1.4431 -1.4431 -0.7535 -0.7535 -0.4745 -0.4745 -0.2958 -0.2958 -0.0959 -0.0959 2.0766 2.0766 2.3906 2.3906 2.4384 2.4384 6.0574 6.0574 7.1281 7.1281 7.3693 7.3693 8.3378 8.3378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0461 0.4612 ( 16566 PWs) bands (ev): -42.1745 -42.1745 -42.1656 -42.1656 -42.1553 -42.1553 -42.1473 -42.1473 -40.7735 -40.7735 -12.6133 -12.6133 -12.5340 -12.5340 -7.9654 -7.9654 -1.6992 -1.6992 -1.4636 -1.4636 -0.8531 -0.8531 -0.4564 -0.4564 -0.3173 -0.3173 -0.0871 -0.0871 2.0884 2.0884 2.4202 2.4202 2.4348 2.4348 6.6200 6.6200 7.2233 7.2233 7.2369 7.2369 8.2832 8.2832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0461 0.7250 ( 16584 PWs) bands (ev): -42.1742 -42.1742 -42.1654 -42.1654 -42.1552 -42.1552 -42.1472 -42.1472 -40.7735 -40.7735 -12.5409 -12.5409 -12.4869 -12.4869 -7.9984 -7.9984 -1.6769 -1.6769 -1.5856 -1.5856 -1.2177 -1.2177 -0.7579 -0.7579 -0.4313 -0.4313 -0.1870 -0.1870 2.2604 2.2604 2.4550 2.4550 2.5025 2.5025 6.9267 6.9267 7.3797 7.3797 7.8101 7.8101 7.9002 7.9002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0461 0.9887 ( 16582 PWs) bands (ev): -42.1741 -42.1741 -42.1654 -42.1654 -42.1549 -42.1549 -42.1469 -42.1469 -40.7734 -40.7734 -12.4912 -12.4912 -12.4251 -12.4251 -8.0285 -8.0285 -1.9293 -1.9293 -1.8457 -1.8457 -1.1226 -1.1226 -0.7961 -0.7961 -0.5820 -0.5820 -0.2803 -0.2803 2.4091 2.4091 2.4919 2.4919 2.5691 2.5691 6.4193 6.4193 6.7148 6.7148 7.5566 7.5566 8.1706 8.1706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0461 1.2525 ( 16603 PWs) bands (ev): -42.1744 -42.1744 -42.1657 -42.1657 -42.1546 -42.1546 -42.1466 -42.1466 -40.7734 -40.7734 -12.4653 -12.4653 -12.4168 -12.4168 -8.0386 -8.0386 -1.9817 -1.9817 -1.8856 -1.8856 -1.0540 -1.0540 -0.8067 -0.8067 -0.6797 -0.6797 -0.2990 -0.2990 2.3274 2.3274 2.5782 2.5782 2.5908 2.5908 5.8164 5.8164 6.8315 6.8315 7.3796 7.3796 7.8114 7.8114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0461-0.5938 ( 16604 PWs) bands (ev): -42.1748 -42.1748 -42.1661 -42.1661 -42.1544 -42.1544 -42.1464 -42.1464 -40.7734 -40.7734 -12.5272 -12.5272 -12.4182 -12.4182 -8.0225 -8.0225 -1.7544 -1.7544 -1.5603 -1.5603 -1.2179 -1.2179 -0.8951 -0.8951 -0.5872 -0.5872 -0.3226 -0.3226 2.2625 2.2625 2.5033 2.5033 2.5528 2.5528 5.8284 5.8284 6.7333 6.7333 7.4262 7.4262 7.6313 7.6313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0461-0.3300 ( 16572 PWs) bands (ev): -42.1751 -42.1751 -42.1663 -42.1663 -42.1545 -42.1545 -42.1464 -42.1464 -40.7735 -40.7735 -12.6240 -12.6240 -12.4411 -12.4411 -7.9894 -7.9894 -1.5847 -1.5847 -1.2675 -1.2675 -1.1018 -1.1018 -0.7902 -0.7902 -0.4647 -0.4647 -0.3259 -0.3259 2.1952 2.1952 2.4055 2.4055 2.4496 2.4496 6.1577 6.1577 6.5828 6.5828 7.1169 7.1169 8.0407 8.0407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0461-0.0663 ( 16558 PWs) bands (ev): -42.1752 -42.1752 -42.1663 -42.1663 -42.1547 -42.1547 -42.1466 -42.1466 -40.7735 -40.7735 -12.6866 -12.6866 -12.4847 -12.4847 -7.9587 -7.9587 -1.7027 -1.7027 -1.3401 -1.3401 -0.7478 -0.7478 -0.4796 -0.4796 -0.3038 -0.3038 -0.0196 -0.0196 2.0598 2.0598 2.3341 2.3341 2.4615 2.4615 5.8151 5.8151 6.5829 6.5829 7.3760 7.3760 8.4627 8.4627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0461 0.1975 ( 16574 PWs) bands (ev): -42.1749 -42.1749 -42.1660 -42.1660 -42.1551 -42.1551 -42.1470 -42.1470 -40.7736 -40.7736 -12.6810 -12.6810 -12.5243 -12.5243 -7.9488 -7.9488 -1.7484 -1.7484 -1.4272 -1.4272 -0.6850 -0.6850 -0.3543 -0.3543 -0.1567 -0.1567 0.1253 0.1253 1.9965 1.9965 2.3541 2.3541 2.4533 2.4533 5.9290 5.9290 6.5964 6.5964 7.1917 7.1917 8.3705 8.3705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1147 0.6739 ( 16572 PWs) bands (ev): -42.1742 -42.1742 -42.1655 -42.1655 -42.1552 -42.1552 -42.1471 -42.1471 -40.7734 -40.7734 -12.5283 -12.5283 -12.4817 -12.4817 -8.0039 -8.0039 -1.7296 -1.7296 -1.5650 -1.5650 -1.2391 -1.2391 -0.7531 -0.7531 -0.4741 -0.4741 -0.2069 -0.2069 2.3060 2.3060 2.4432 2.4432 2.4955 2.4955 6.9160 6.9160 7.1188 7.1188 7.7213 7.7213 7.9961 7.9961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1147 0.9376 ( 16566 PWs) bands (ev): -42.1739 -42.1739 -42.1652 -42.1652 -42.1551 -42.1551 -42.1471 -42.1471 -40.7734 -40.7734 -12.4785 -12.4785 -12.4261 -12.4261 -8.0312 -8.0312 -1.9959 -1.9959 -1.9191 -1.9191 -1.0717 -1.0717 -0.7867 -0.7867 -0.5729 -0.5729 -0.2949 -0.2949 2.4740 2.4740 2.4972 2.4972 2.5674 2.5674 6.5953 6.5953 6.8248 6.8248 7.6155 7.6155 7.8334 7.8334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1147 1.2014 ( 16590 PWs) bands (ev): -42.1740 -42.1740 -42.1654 -42.1654 -42.1549 -42.1549 -42.1469 -42.1469 -40.7734 -40.7734 -12.4634 -12.4634 -12.4203 -12.4203 -8.0373 -8.0373 -2.0478 -2.0478 -1.9361 -1.9361 -1.0442 -1.0442 -0.7753 -0.7753 -0.5942 -0.5942 -0.3330 -0.3330 2.4287 2.4287 2.5375 2.5375 2.5789 2.5789 6.3457 6.3457 6.6640 6.6640 7.4643 7.4643 8.1101 8.1101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1147 1.4651 ( 16579 PWs) bands (ev): -42.1745 -42.1745 -42.1659 -42.1659 -42.1547 -42.1547 -42.1466 -42.1466 -40.7734 -40.7734 -12.5185 -12.5185 -12.4414 -12.4414 -8.0186 -8.0186 -1.7984 -1.7984 -1.5691 -1.5691 -1.2469 -1.2469 -0.8037 -0.8037 -0.5158 -0.5158 -0.3208 -0.3208 2.3323 2.3323 2.4555 2.4555 2.5241 2.5241 6.1941 6.1941 6.7036 6.7036 7.5980 7.5980 7.8647 7.8647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1147-0.3811 ( 16570 PWs) bands (ev): -42.1749 -42.1749 -42.1664 -42.1664 -42.1547 -42.1547 -42.1463 -42.1463 -40.7735 -40.7735 -12.6215 -12.6215 -12.4620 -12.4620 -7.9856 -7.9856 -1.6207 -1.6207 -1.2618 -1.2618 -1.0432 -1.0432 -0.7264 -0.7264 -0.4482 -0.4482 -0.2689 -0.2689 2.1933 2.1933 2.3750 2.3750 2.4583 2.4583 6.2285 6.2285 6.4988 6.4988 7.0391 7.0391 8.0931 8.0931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1147-0.1174 ( 16570 PWs) bands (ev): -42.1752 -42.1752 -42.1666 -42.1666 -42.1547 -42.1547 -42.1463 -42.1463 -40.7735 -40.7735 -12.6937 -12.6937 -12.4883 -12.4883 -7.9577 -7.9577 -1.7180 -1.7180 -1.2493 -1.2493 -0.7740 -0.7740 -0.4479 -0.4479 -0.3178 -0.3178 0.0721 0.0721 2.0728 2.0728 2.2482 2.2482 2.4890 2.4890 5.7697 5.7697 6.2096 6.2096 7.3228 7.3228 8.4067 8.4067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1147 0.1464 ( 16569 PWs) bands (ev): -42.1751 -42.1751 -42.1665 -42.1665 -42.1549 -42.1549 -42.1465 -42.1465 -40.7736 -40.7736 -12.6949 -12.6949 -12.5074 -12.5074 -7.9516 -7.9516 -1.7441 -1.7441 -1.2944 -1.2944 -0.7696 -0.7696 -0.3658 -0.3658 -0.2314 -0.2314 0.1761 0.1761 2.0309 2.0309 2.2780 2.2780 2.4847 2.4847 5.7691 5.7691 6.2108 6.2108 7.2492 7.2492 8.2440 8.2440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1147 0.4101 ( 16580 PWs) bands (ev): -42.1747 -42.1747 -42.1660 -42.1660 -42.1551 -42.1551 -42.1468 -42.1468 -40.7735 -40.7735 -12.6251 -12.6251 -12.5078 -12.5078 -7.9709 -7.9709 -1.6900 -1.6900 -1.3429 -1.3429 -0.9240 -0.9240 -0.5413 -0.5413 -0.3702 -0.3702 -0.1122 -0.1122 2.1299 2.1299 2.3900 2.3900 2.4451 2.4451 6.4124 6.4124 6.8163 6.8163 7.1215 7.1215 8.4451 8.4451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2756 0.8865 ( 16573 PWs) bands (ev): -42.1739 -42.1739 -42.1653 -42.1653 -42.1550 -42.1550 -42.1470 -42.1470 -40.7734 -40.7734 -12.4655 -12.4655 -12.4303 -12.4303 -8.0340 -8.0340 -2.0414 -2.0414 -1.8995 -1.8995 -1.0772 -1.0772 -0.7695 -0.7695 -0.5369 -0.5369 -0.3501 -0.3501 2.4561 2.4561 2.5097 2.5097 2.5699 2.5699 6.6139 6.6139 6.7583 6.7583 7.4136 7.4136 7.9302 7.9302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2756 1.1503 ( 16567 PWs) bands (ev): -42.1739 -42.1739 -42.1652 -42.1652 -42.1551 -42.1551 -42.1471 -42.1471 -40.7734 -40.7734 -12.4671 -12.4671 -12.4210 -12.4210 -8.0356 -8.0356 -2.0680 -2.0680 -1.9492 -1.9492 -1.0207 -1.0207 -0.7933 -0.7933 -0.5581 -0.5581 -0.3457 -0.3457 2.4928 2.4928 2.5159 2.5159 2.5800 2.5800 6.5455 6.5455 6.8865 6.8865 7.4304 7.4304 7.7148 7.7148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2756 1.4140 ( 16578 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1551 -42.1551 -42.1469 -42.1469 -40.7734 -40.7734 -12.5032 -12.5032 -12.4721 -12.4721 -8.0139 -8.0139 -1.8158 -1.8158 -1.6080 -1.6080 -1.2407 -1.2407 -0.7390 -0.7390 -0.5225 -0.5225 -0.2557 -0.2557 2.3822 2.3822 2.4379 2.4379 2.4902 2.4902 6.7900 6.7900 6.9030 6.9030 7.7150 7.7150 7.9044 7.9044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2756 1.6778 ( 16563 PWs) bands (ev): -42.1746 -42.1746 -42.1662 -42.1662 -42.1550 -42.1550 -42.1466 -42.1466 -40.7735 -40.7735 -12.6056 -12.6056 -12.4956 -12.4956 -7.9811 -7.9811 -1.6697 -1.6697 -1.2722 -1.2722 -1.0378 -1.0378 -0.6462 -0.6462 -0.4485 -0.4485 -0.1642 -0.1642 2.2159 2.2159 2.3679 2.3679 2.4456 2.4456 6.4070 6.4070 6.6700 6.6700 7.0546 7.0546 8.3523 8.3523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2756-0.1685 ( 16580 PWs) bands (ev): -42.1750 -42.1750 -42.1667 -42.1667 -42.1549 -42.1549 -42.1463 -42.1463 -40.7736 -40.7736 -12.6850 -12.6850 -12.5064 -12.5064 -7.9564 -7.9564 -1.7384 -1.7384 -1.1905 -1.1905 -0.8431 -0.8431 -0.4200 -0.4200 -0.2695 -0.2695 0.1323 0.1323 2.0817 2.0817 2.2343 2.2343 2.4963 2.4963 5.7724 5.7724 6.2237 6.2237 7.0908 7.0908 8.2668 8.2668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2756 0.0953 ( 16563 PWs) bands (ev): -42.1751 -42.1751 -42.1668 -42.1668 -42.1549 -42.1549 -42.1462 -42.1462 -40.7736 -40.7736 -12.6946 -12.6946 -12.5033 -12.5033 -7.9546 -7.9546 -1.7452 -1.7452 -1.1806 -1.1806 -0.8295 -0.8295 -0.3775 -0.3775 -0.2889 -0.2889 0.1815 0.1815 2.0719 2.0719 2.2057 2.2057 2.5040 2.5040 5.6852 5.6852 6.1389 6.1389 7.1473 7.1473 8.2250 8.2250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2756 0.3590 ( 16577 PWs) bands (ev): -42.1748 -42.1748 -42.1664 -42.1664 -42.1549 -42.1549 -42.1464 -42.1464 -40.7735 -40.7735 -12.6295 -12.6295 -12.4883 -12.4883 -7.9770 -7.9770 -1.6675 -1.6675 -1.2194 -1.2194 -0.9606 -0.9606 -0.6620 -0.6620 -0.4007 -0.4007 -0.1649 -0.1649 2.1838 2.1838 2.3308 2.3308 2.4647 2.4647 6.2127 6.2127 6.4763 6.4763 7.0043 7.0043 8.2675 8.2675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2756 0.6228 ( 16571 PWs) bands (ev): -42.1743 -42.1743 -42.1659 -42.1659 -42.1550 -42.1550 -42.1467 -42.1467 -40.7734 -40.7734 -12.5250 -12.5250 -12.4682 -12.4682 -8.0099 -8.0099 -1.7559 -1.7559 -1.4917 -1.4917 -1.2638 -1.2638 -0.7406 -0.7406 -0.5220 -0.5220 -0.2727 -0.2727 2.3566 2.3566 2.4236 2.4236 2.4718 2.4718 6.5666 6.5666 6.7248 6.7248 7.4963 7.4963 8.0842 8.0842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6895-0.3893 ( 16564 PWs) bands (ev): -42.1740 -42.1740 -42.1653 -42.1653 -42.1550 -42.1550 -42.1470 -42.1470 -40.7734 -40.7734 -12.4811 -12.4811 -12.4145 -12.4145 -8.0335 -8.0335 -2.0151 -2.0151 -1.9206 -1.9206 -1.0076 -1.0076 -0.8223 -0.8223 -0.6422 -0.6422 -0.2974 -0.2974 2.4795 2.4795 2.5349 2.5349 2.5817 2.5817 6.4372 6.4372 6.7403 6.7403 7.1722 7.1722 8.1796 8.1796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6895-0.1256 ( 16559 PWs) bands (ev): -42.1741 -42.1741 -42.1654 -42.1654 -42.1552 -42.1552 -42.1472 -42.1472 -40.7734 -40.7734 -12.5154 -12.5154 -12.4763 -12.4763 -8.0084 -8.0084 -1.7702 -1.7702 -1.6355 -1.6355 -1.2128 -1.2128 -0.7698 -0.7698 -0.5351 -0.5351 -0.1888 -0.1888 2.4224 2.4224 2.4453 2.4453 2.4649 2.4649 6.8123 6.8123 7.4369 7.4369 7.6327 7.6327 7.8934 7.8934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6895 0.1382 ( 16567 PWs) bands (ev): -42.1744 -42.1744 -42.1658 -42.1658 -42.1553 -42.1553 -42.1470 -42.1470 -40.7735 -40.7735 -12.5798 -12.5798 -12.5378 -12.5378 -7.9756 -7.9756 -1.6914 -1.6914 -1.3380 -1.3380 -1.0395 -1.0395 -0.5186 -0.5186 -0.4633 -0.4633 -0.0837 -0.0837 2.2631 2.2631 2.3428 2.3428 2.4314 2.4314 6.5403 6.5403 7.1196 7.1196 7.1838 7.1838 8.5521 8.5521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6895 0.4019 ( 16596 PWs) bands (ev): -42.1748 -42.1748 -42.1664 -42.1664 -42.1552 -42.1552 -42.1466 -42.1466 -40.7736 -40.7736 -12.6626 -12.6626 -12.5361 -12.5361 -7.9542 -7.9542 -1.7511 -1.7511 -1.1963 -1.1963 -0.9253 -0.9253 -0.3789 -0.3789 -0.1880 -0.1880 0.1431 0.1431 2.1310 2.1310 2.2549 2.2549 2.4804 2.4804 5.8451 5.8451 6.5049 6.5049 6.8616 6.8616 8.2388 8.2388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6895-1.4444 ( 16563 PWs) bands (ev): -42.1749 -42.1749 -42.1667 -42.1667 -42.1550 -42.1550 -42.1463 -42.1463 -40.7736 -40.7736 -12.6805 -12.6805 -12.5112 -12.5112 -7.9570 -7.9570 -1.7425 -1.7425 -1.1334 -1.1334 -0.8984 -0.8984 -0.4243 -0.4243 -0.2627 -0.2627 0.1395 0.1395 2.1046 2.1046 2.2163 2.2163 2.5003 2.5003 5.7208 5.7208 6.3068 6.3068 6.9714 6.9714 8.2414 8.2414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6895-1.1806 ( 16590 PWs) bands (ev): -42.1749 -42.1749 -42.1667 -42.1667 -42.1547 -42.1547 -42.1462 -42.1462 -40.7735 -40.7735 -12.6242 -12.6242 -12.4774 -12.4774 -7.9825 -7.9825 -1.6382 -1.6382 -1.1906 -1.1906 -0.9787 -0.9787 -0.7184 -0.7184 -0.4454 -0.4454 -0.2198 -0.2198 2.2146 2.2146 2.3192 2.3192 2.4743 2.4743 6.1295 6.1295 6.2906 6.2906 6.9810 6.9810 8.0119 8.0119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6895-0.9169 ( 16597 PWs) bands (ev): -42.1746 -42.1746 -42.1662 -42.1662 -42.1547 -42.1547 -42.1463 -42.1463 -40.7734 -40.7734 -12.5231 -12.5231 -12.4542 -12.4542 -8.0156 -8.0156 -1.7391 -1.7391 -1.4371 -1.4371 -1.2797 -1.2797 -0.7981 -0.7981 -0.5060 -0.5060 -0.3625 -0.3625 2.3908 2.3908 2.4199 2.4199 2.4772 2.4772 6.1417 6.1417 6.3855 6.3855 7.3648 7.3648 7.7412 7.7412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.6895-0.6531 ( 16582 PWs) bands (ev): -42.1742 -42.1742 -42.1656 -42.1656 -42.1548 -42.1548 -42.1467 -42.1467 -40.7734 -40.7734 -12.4558 -12.4558 -12.4343 -12.4343 -8.0366 -8.0366 -2.0214 -2.0214 -1.8469 -1.8469 -1.0935 -1.0935 -0.7893 -0.7893 -0.5513 -0.5513 -0.3733 -0.3733 2.3818 2.3818 2.5508 2.5508 2.5772 2.5772 6.2601 6.2601 6.4689 6.4689 7.4740 7.4740 7.9188 7.9188 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5286-0.1767 ( 16573 PWs) bands (ev): -42.1743 -42.1743 -42.1654 -42.1654 -42.1551 -42.1551 -42.1472 -42.1472 -40.7734 -40.7734 -12.5531 -12.5531 -12.4562 -12.4562 -8.0027 -8.0027 -1.6924 -1.6924 -1.5976 -1.5976 -1.1843 -1.1843 -0.8419 -0.8419 -0.5178 -0.5178 -0.1872 -0.1872 2.3874 2.3874 2.4577 2.4577 2.4787 2.4787 6.5710 6.5710 7.1642 7.1642 7.4564 7.4564 8.0431 8.0431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5286 0.0870 ( 16560 PWs) bands (ev): -42.1744 -42.1744 -42.1655 -42.1655 -42.1554 -42.1554 -42.1473 -42.1473 -40.7735 -40.7735 -12.5849 -12.5849 -12.5479 -12.5479 -7.9697 -7.9697 -1.6837 -1.6837 -1.4555 -1.4555 -0.9488 -0.9488 -0.4872 -0.4872 -0.3859 -0.3859 -0.0678 -0.0678 2.2298 2.2298 2.3522 2.3522 2.4345 2.4345 6.5971 6.5971 7.2337 7.2337 7.6636 7.6636 8.2274 8.2274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5286 0.3508 ( 16595 PWs) bands (ev): -42.1746 -42.1746 -42.1660 -42.1660 -42.1554 -42.1554 -42.1471 -42.1471 -40.7736 -40.7736 -12.6324 -12.6324 -12.5713 -12.5713 -7.9513 -7.9513 -1.7555 -1.7555 -1.3456 -1.3456 -0.8476 -0.8476 -0.3253 -0.3253 -0.1251 -0.1251 0.1045 0.1045 2.1336 2.1336 2.3041 2.3041 2.4527 2.4527 6.0543 6.0543 6.7629 6.7629 6.8691 6.8691 8.3330 8.3330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5286 0.6146 ( 16583 PWs) bands (ev): -42.1747 -42.1747 -42.1664 -42.1664 -42.1552 -42.1552 -42.1466 -42.1466 -40.7736 -40.7736 -12.6553 -12.6553 -12.5281 -12.5281 -7.9584 -7.9584 -1.7361 -1.7361 -1.2210 -1.2210 -0.9028 -0.9028 -0.4401 -0.4401 -0.2295 -0.2295 0.0656 0.0656 2.1286 2.1286 2.2839 2.2839 2.4734 2.4734 5.9714 5.9714 6.5318 6.5318 6.9368 6.9368 8.3691 8.3691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5286-1.2317 ( 16589 PWs) bands (ev): -42.1748 -42.1748 -42.1665 -42.1665 -42.1548 -42.1548 -42.1462 -42.1462 -40.7735 -40.7735 -12.6096 -12.6096 -12.4747 -12.4747 -7.9869 -7.9869 -1.6312 -1.6312 -1.2373 -1.2373 -1.0318 -1.0318 -0.7362 -0.7362 -0.4686 -0.4686 -0.2420 -0.2420 2.2367 2.2367 2.3507 2.3507 2.4605 2.4605 6.2464 6.2464 6.3450 6.3450 7.0044 7.0044 8.0314 8.0314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5286-0.9680 ( 16595 PWs) bands (ev): -42.1747 -42.1747 -42.1664 -42.1664 -42.1545 -42.1545 -42.1462 -42.1462 -40.7734 -40.7734 -12.5190 -12.5190 -12.4426 -12.4426 -8.0201 -8.0201 -1.7334 -1.7334 -1.4398 -1.4398 -1.2747 -1.2747 -0.8635 -0.8635 -0.4999 -0.4999 -0.4011 -0.4011 2.3606 2.3606 2.4521 2.4521 2.5142 2.5142 5.8829 5.8829 6.2790 6.2790 7.4100 7.4100 7.4830 7.4830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5286-0.7042 ( 16592 PWs) bands (ev): -42.1745 -42.1745 -42.1659 -42.1659 -42.1544 -42.1544 -42.1464 -42.1464 -40.7734 -40.7734 -12.4565 -12.4565 -12.4299 -12.4299 -8.0384 -8.0384 -1.9630 -1.9630 -1.7943 -1.7943 -1.0771 -1.0771 -0.8556 -0.8556 -0.6395 -0.6395 -0.3407 -0.3407 2.3061 2.3061 2.5834 2.5834 2.6012 2.6012 5.8246 5.8246 6.3303 6.3303 7.4707 7.4707 7.8731 7.8731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.5286-0.4405 ( 16587 PWs) bands (ev): -42.1744 -42.1744 -42.1655 -42.1655 -42.1547 -42.1547 -42.1468 -42.1468 -40.7734 -40.7734 -12.4996 -12.4996 -12.4062 -12.4062 -8.0311 -8.0311 -1.9047 -1.9047 -1.8497 -1.8497 -1.0462 -1.0462 -0.8351 -0.8351 -0.7216 -0.7216 -0.2776 -0.2776 2.3909 2.3909 2.5530 2.5530 2.5822 2.5822 6.2651 6.2651 6.4935 6.4935 7.1384 7.1384 8.0447 8.0447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3678 0.0359 ( 16548 PWs) bands (ev): -42.1746 -42.1746 -42.1655 -42.1655 -42.1552 -42.1552 -42.1473 -42.1473 -40.7735 -40.7735 -12.6284 -12.6284 -12.5183 -12.5183 -7.9643 -7.9643 -1.6799 -1.6799 -1.5038 -1.5038 -0.8259 -0.8259 -0.4867 -0.4867 -0.3063 -0.3063 -0.1013 -0.1013 2.1432 2.1432 2.3844 2.3844 2.4341 2.4341 6.3988 6.3988 7.3493 7.3493 7.6537 7.6537 8.0988 8.0988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3678 0.2997 ( 16584 PWs) bands (ev): -42.1746 -42.1746 -42.1656 -42.1656 -42.1555 -42.1555 -42.1474 -42.1474 -40.7736 -40.7736 -12.6242 -12.6242 -12.5820 -12.5820 -7.9486 -7.9486 -1.7565 -1.7565 -1.4795 -1.4795 -0.7046 -0.7046 -0.3159 -0.3159 -0.0566 -0.0566 0.0291 0.0291 2.0713 2.0713 2.3480 2.3480 2.4296 2.4296 6.2434 6.2434 6.9388 6.9388 7.0496 7.0496 8.4801 8.4801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3678 0.5634 ( 16582 PWs) bands (ev): -42.1746 -42.1746 -42.1659 -42.1659 -42.1553 -42.1553 -42.1471 -42.1471 -40.7735 -40.7735 -12.6248 -12.6248 -12.5481 -12.5481 -7.9595 -7.9595 -1.7278 -1.7278 -1.3811 -1.3811 -0.8402 -0.8402 -0.4094 -0.4094 -0.2504 -0.2504 -0.0076 -0.0076 2.1053 2.1053 2.3678 2.3678 2.4424 2.4424 6.3459 6.3459 6.8705 6.8705 7.0635 7.0635 8.5992 8.5992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3678 0.8272 ( 16568 PWs) bands (ev): -42.1746 -42.1746 -42.1661 -42.1661 -42.1549 -42.1549 -42.1466 -42.1466 -40.7735 -40.7735 -12.5880 -12.5880 -12.4777 -12.4777 -7.9904 -7.9904 -1.6544 -1.6544 -1.3262 -1.3262 -1.1348 -1.1348 -0.7057 -0.7057 -0.4820 -0.4820 -0.2237 -0.2237 2.2366 2.2366 2.4081 2.4081 2.4459 2.4459 6.5277 6.5277 6.6297 6.6297 7.1594 7.1594 8.2241 8.2241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3678-1.0191 ( 16586 PWs) bands (ev): -42.1747 -42.1747 -42.1662 -42.1662 -42.1545 -42.1545 -42.1463 -42.1463 -40.7734 -40.7734 -12.5121 -12.5121 -12.4338 -12.4338 -8.0234 -8.0234 -1.7838 -1.7838 -1.5316 -1.5316 -1.2428 -1.2428 -0.8614 -0.8614 -0.5338 -0.5338 -0.3639 -0.3639 2.3142 2.3142 2.4896 2.4896 2.5367 2.5367 5.8427 5.8427 6.4904 6.4904 7.5030 7.5030 7.5894 7.5894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3678-0.7553 ( 16605 PWs) bands (ev): -42.1747 -42.1747 -42.1661 -42.1661 -42.1542 -42.1542 -42.1462 -42.1462 -40.7734 -40.7734 -12.4621 -12.4621 -12.4219 -12.4219 -8.0393 -8.0393 -1.9176 -1.9176 -1.7790 -1.7790 -1.0182 -1.0182 -0.9388 -0.9388 -0.7033 -0.7033 -0.3132 -0.3132 2.2500 2.2500 2.5924 2.5924 2.6291 2.6291 5.5271 5.5271 6.5484 6.5484 7.3193 7.3193 7.8263 7.8263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3678-0.4916 ( 16593 PWs) bands (ev): -42.1747 -42.1747 -42.1658 -42.1658 -42.1544 -42.1544 -42.1465 -42.1465 -40.7734 -40.7734 -12.5162 -12.5162 -12.4019 -12.4019 -8.0285 -8.0285 -1.8040 -1.8040 -1.7274 -1.7274 -1.1175 -1.1175 -0.8791 -0.8791 -0.7139 -0.7139 -0.2927 -0.2927 2.2721 2.2721 2.5465 2.5465 2.5899 2.5899 5.9298 5.9298 6.7360 6.7360 7.1930 7.1930 7.7536 7.7536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3678-0.2278 ( 16582 PWs) bands (ev): -42.1747 -42.1747 -42.1656 -42.1656 -42.1548 -42.1548 -42.1470 -42.1470 -40.7735 -40.7735 -12.5872 -12.5872 -12.4403 -12.4403 -7.9975 -7.9975 -1.6468 -1.6468 -1.4558 -1.4558 -1.1764 -1.1764 -0.8591 -0.8591 -0.5058 -0.5058 -0.2437 -0.2437 2.3049 2.3049 2.4365 2.4365 2.4942 2.4942 6.4014 6.4014 6.8699 6.8699 7.4092 7.4092 8.1340 8.1340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 3.9529 ev ! total energy = -154.99669731 Ry Harris-Foulkes estimate = -154.99669732 Ry estimated scf accuracy < 6.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -64.89826348 Ry hartree contribution = 37.27490110 Ry xc contribution = -41.58463938 Ry ewald contribution = -85.78869556 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Li5Br2N.save init_run : 28.95s CPU 29.84s WALL ( 1 calls) electrons : 512.11s CPU 523.31s WALL ( 1 calls) Called by init_run: wfcinit : 28.60s CPU 29.04s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 429.23s CPU 439.69s WALL ( 10 calls) sum_band : 82.27s CPU 82.58s WALL ( 10 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.16s CPU 0.17s WALL ( 11 calls) newd : 0.30s CPU 0.30s WALL ( 11 calls) mix_rho : 0.09s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 1.50s CPU 1.49s WALL ( 2961 calls) cegterg : 419.14s CPU 420.84s WALL ( 1410 calls) Called by sum_band: sum_band:bec : 0.92s CPU 0.94s WALL ( 1410 calls) addusdens : 0.29s CPU 0.29s WALL ( 10 calls) Called by *egterg: h_psi : 388.14s CPU 389.83s WALL ( 5884 calls) s_psi : 5.37s CPU 5.35s WALL ( 5884 calls) g_psi : 0.52s CPU 0.50s WALL ( 4333 calls) cdiaghg : 22.20s CPU 22.40s WALL ( 5743 calls) cegterg:over : 7.99s CPU 7.85s WALL ( 4333 calls) cegterg:upda : 7.52s CPU 7.77s WALL ( 4333 calls) cegterg:last : 2.28s CPU 2.32s WALL ( 1410 calls) cdiaghg:chol : 1.40s CPU 1.41s WALL ( 5743 calls) cdiaghg:inve : 0.59s CPU 0.61s WALL ( 5743 calls) cdiaghg:para : 1.28s CPU 1.32s WALL ( 11486 calls) Called by h_psi: h_psi:vloc : 374.09s CPU 375.56s WALL ( 5884 calls) h_psi:vnl : 13.09s CPU 13.25s WALL ( 5884 calls) add_vuspsi : 5.33s CPU 5.39s WALL ( 5884 calls) General routines calbec : 10.46s CPU 10.58s WALL ( 7294 calls) fft : 0.20s CPU 0.22s WALL ( 205 calls) fftw : 422.93s CPU 424.62s WALL ( 730920 calls) Parallel routines fft_scatter : 99.38s CPU 100.40s WALL ( 731125 calls) PWSCF : 9m16.10s CPU 9m42.59s WALL This run was terminated on: 15:57: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=