Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:42: 8 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 40 18 5 1093 327 58 Max 41 19 6 1096 344 62 Sum 1447 653 211 39397 11993 2203 bravais-lattice index = 14 lattice parameter (alat) = 6.6668 a.u. unit-cell volume = 274.8841 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 416.0000 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)= 6.666847 celldm(2)= 1.000000 celldm(3)= 0.997522 celldm(4)= 0.200501 celldm(5)= 0.200501 celldm(6)= -0.197250 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.197250 0.980353 0.000000 ) a(3) = ( 0.200004 0.244254 0.946249 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.201202 -0.263302 ) b(2) = ( 0.000000 1.020040 -0.263302 ) b(3) = ( 0.000000 0.000000 1.056804 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) O 6.00 15.99940 O( 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= 260 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0019531 k( 2) = ( 0.0000000 0.0000000 0.1321005), wk = 0.0039062 k( 3) = ( 0.0000000 0.0000000 0.2642010), wk = 0.0039062 k( 4) = ( 0.0000000 0.0000000 0.3963016), wk = 0.0039062 k( 5) = ( 0.0000000 0.0000000 -0.5284021), wk = 0.0019531 k( 6) = ( 0.0000000 0.1275051 -0.0329127), wk = 0.0039062 k( 7) = ( 0.0000000 0.1275051 0.0991878), wk = 0.0039062 k( 8) = ( 0.0000000 0.1275051 0.2312883), wk = 0.0039062 k( 9) = ( 0.0000000 0.1275051 0.3633888), wk = 0.0039062 k( 10) = ( 0.0000000 0.1275051 -0.5613148), wk = 0.0039062 k( 11) = ( 0.0000000 0.1275051 -0.4292143), wk = 0.0039062 k( 12) = ( 0.0000000 0.1275051 -0.2971137), wk = 0.0039062 k( 13) = ( 0.0000000 0.1275051 -0.1650132), wk = 0.0039062 k( 14) = ( 0.0000000 0.2550101 -0.0658254), wk = 0.0039062 k( 15) = ( 0.0000000 0.2550101 0.0662751), wk = 0.0039062 k( 16) = ( 0.0000000 0.2550101 0.1983756), wk = 0.0039062 k( 17) = ( 0.0000000 0.2550101 0.3304761), wk = 0.0039062 k( 18) = ( 0.0000000 0.2550101 -0.5942275), wk = 0.0039062 k( 19) = ( 0.0000000 0.2550101 -0.4621270), wk = 0.0039062 k( 20) = ( 0.0000000 0.2550101 -0.3300265), wk = 0.0039062 k( 21) = ( 0.0000000 0.2550101 -0.1979259), wk = 0.0039062 k( 22) = ( 0.0000000 0.3825152 -0.0987381), wk = 0.0039062 k( 23) = ( 0.0000000 0.3825152 0.0333624), wk = 0.0039062 k( 24) = ( 0.0000000 0.3825152 0.1654629), wk = 0.0039062 k( 25) = ( 0.0000000 0.3825152 0.2975634), wk = 0.0039062 k( 26) = ( 0.0000000 0.3825152 -0.6271402), wk = 0.0039062 k( 27) = ( 0.0000000 0.3825152 -0.4950397), wk = 0.0039062 k( 28) = ( 0.0000000 0.3825152 -0.3629392), wk = 0.0039062 k( 29) = ( 0.0000000 0.3825152 -0.2308386), wk = 0.0039062 k( 30) = ( 0.0000000 -0.5100202 0.1316508), wk = 0.0019531 k( 31) = ( 0.0000000 -0.5100202 0.2637514), wk = 0.0039062 k( 32) = ( 0.0000000 -0.5100202 0.3958519), wk = 0.0039062 k( 33) = ( 0.0000000 -0.5100202 0.5279524), wk = 0.0039062 k( 34) = ( 0.0000000 -0.5100202 -0.3967512), wk = 0.0019531 k( 35) = ( 0.1250000 0.0251503 -0.0329127), wk = 0.0039062 k( 36) = ( 0.1250000 0.0251503 0.0991878), wk = 0.0039062 k( 37) = ( 0.1250000 0.0251503 0.2312883), wk = 0.0039062 k( 38) = ( 0.1250000 0.0251503 0.3633888), wk = 0.0039062 k( 39) = ( 0.1250000 0.0251503 -0.5613148), wk = 0.0039062 k( 40) = ( 0.1250000 0.0251503 -0.4292143), wk = 0.0039062 k( 41) = ( 0.1250000 0.0251503 -0.2971137), wk = 0.0039062 k( 42) = ( 0.1250000 0.0251503 -0.1650132), wk = 0.0039062 k( 43) = ( 0.1250000 0.1526554 -0.0658254), wk = 0.0039062 k( 44) = ( 0.1250000 0.1526554 0.0662751), wk = 0.0039062 k( 45) = ( 0.1250000 0.1526554 0.1983756), wk = 0.0039062 k( 46) = ( 0.1250000 0.1526554 0.3304761), wk = 0.0039062 k( 47) = ( 0.1250000 0.1526554 -0.5942275), wk = 0.0039062 k( 48) = ( 0.1250000 0.1526554 -0.4621270), wk = 0.0039062 k( 49) = ( 0.1250000 0.1526554 -0.3300265), wk = 0.0039062 k( 50) = ( 0.1250000 0.1526554 -0.1979259), wk = 0.0039062 k( 51) = ( 0.1250000 0.2801604 -0.0987381), wk = 0.0039062 k( 52) = ( 0.1250000 0.2801604 0.0333624), wk = 0.0039062 k( 53) = ( 0.1250000 0.2801604 0.1654629), wk = 0.0039062 k( 54) = ( 0.1250000 0.2801604 0.2975634), wk = 0.0039062 k( 55) = ( 0.1250000 0.2801604 -0.6271402), wk = 0.0039062 k( 56) = ( 0.1250000 0.2801604 -0.4950397), wk = 0.0039062 k( 57) = ( 0.1250000 0.2801604 -0.3629392), wk = 0.0039062 k( 58) = ( 0.1250000 0.2801604 -0.2308386), wk = 0.0039062 k( 59) = ( 0.1250000 0.4076655 -0.1316508), wk = 0.0039062 k( 60) = ( 0.1250000 0.4076655 0.0004497), wk = 0.0039062 k( 61) = ( 0.1250000 0.4076655 0.1325502), wk = 0.0039062 k( 62) = ( 0.1250000 0.4076655 0.2646507), wk = 0.0039062 k( 63) = ( 0.1250000 0.4076655 -0.6600529), wk = 0.0039062 k( 64) = ( 0.1250000 0.4076655 -0.5279524), wk = 0.0039062 k( 65) = ( 0.1250000 0.4076655 -0.3958519), wk = 0.0039062 k( 66) = ( 0.1250000 0.4076655 -0.2637514), wk = 0.0039062 k( 67) = ( 0.1250000 -0.4848699 0.0987381), wk = 0.0039062 k( 68) = ( 0.1250000 -0.4848699 0.2308386), wk = 0.0039062 k( 69) = ( 0.1250000 -0.4848699 0.3629392), wk = 0.0039062 k( 70) = ( 0.1250000 -0.4848699 0.4950397), wk = 0.0039062 k( 71) = ( 0.1250000 -0.4848699 -0.4296640), wk = 0.0039062 k( 72) = ( 0.1250000 -0.4848699 -0.2975634), wk = 0.0039062 k( 73) = ( 0.1250000 -0.4848699 -0.1654629), wk = 0.0039062 k( 74) = ( 0.1250000 -0.4848699 -0.0333624), wk = 0.0039062 k( 75) = ( 0.1250000 -0.3573648 0.0658254), wk = 0.0039062 k( 76) = ( 0.1250000 -0.3573648 0.1979259), wk = 0.0039062 k( 77) = ( 0.1250000 -0.3573648 0.3300265), wk = 0.0039062 k( 78) = ( 0.1250000 -0.3573648 0.4621270), wk = 0.0039062 k( 79) = ( 0.1250000 -0.3573648 -0.4625767), wk = 0.0039062 k( 80) = ( 0.1250000 -0.3573648 -0.3304761), wk = 0.0039062 k( 81) = ( 0.1250000 -0.3573648 -0.1983756), wk = 0.0039062 k( 82) = ( 0.1250000 -0.3573648 -0.0662751), wk = 0.0039062 k( 83) = ( 0.1250000 -0.2298598 0.0329127), wk = 0.0039062 k( 84) = ( 0.1250000 -0.2298598 0.1650132), wk = 0.0039062 k( 85) = ( 0.1250000 -0.2298598 0.2971137), wk = 0.0039062 k( 86) = ( 0.1250000 -0.2298598 0.4292143), wk = 0.0039062 k( 87) = ( 0.1250000 -0.2298598 -0.4954894), wk = 0.0039062 k( 88) = ( 0.1250000 -0.2298598 -0.3633888), wk = 0.0039062 k( 89) = ( 0.1250000 -0.2298598 -0.2312883), wk = 0.0039062 k( 90) = ( 0.1250000 -0.2298598 -0.0991878), wk = 0.0039062 k( 91) = ( 0.1250000 -0.1023547 0.0000000), wk = 0.0039062 k( 92) = ( 0.1250000 -0.1023547 0.1321005), wk = 0.0039062 k( 93) = ( 0.1250000 -0.1023547 0.2642010), wk = 0.0039062 k( 94) = ( 0.1250000 -0.1023547 0.3963016), wk = 0.0039062 k( 95) = ( 0.1250000 -0.1023547 -0.5284021), wk = 0.0039062 k( 96) = ( 0.1250000 -0.1023547 -0.3963016), wk = 0.0039062 k( 97) = ( 0.1250000 -0.1023547 -0.2642010), wk = 0.0039062 k( 98) = ( 0.1250000 -0.1023547 -0.1321005), wk = 0.0039062 k( 99) = ( 0.2500000 0.0503006 -0.0658254), wk = 0.0039062 k( 100) = ( 0.2500000 0.0503006 0.0662751), wk = 0.0039062 k( 101) = ( 0.2500000 0.0503006 0.1983756), wk = 0.0039062 k( 102) = ( 0.2500000 0.0503006 0.3304761), wk = 0.0039062 k( 103) = ( 0.2500000 0.0503006 -0.5942275), wk = 0.0039062 k( 104) = ( 0.2500000 0.0503006 -0.4621270), wk = 0.0039062 k( 105) = ( 0.2500000 0.0503006 -0.3300265), wk = 0.0039062 k( 106) = ( 0.2500000 0.0503006 -0.1979259), wk = 0.0039062 k( 107) = ( 0.2500000 0.1778057 -0.0987381), wk = 0.0039062 k( 108) = ( 0.2500000 0.1778057 0.0333624), wk = 0.0039062 k( 109) = ( 0.2500000 0.1778057 0.1654629), wk = 0.0039062 k( 110) = ( 0.2500000 0.1778057 0.2975634), wk = 0.0039062 k( 111) = ( 0.2500000 0.1778057 -0.6271402), wk = 0.0039062 k( 112) = ( 0.2500000 0.1778057 -0.4950397), wk = 0.0039062 k( 113) = ( 0.2500000 0.1778057 -0.3629392), wk = 0.0039062 k( 114) = ( 0.2500000 0.1778057 -0.2308386), wk = 0.0039062 k( 115) = ( 0.2500000 0.3053107 -0.1316508), wk = 0.0039062 k( 116) = ( 0.2500000 0.3053107 0.0004497), wk = 0.0039062 k( 117) = ( 0.2500000 0.3053107 0.1325502), wk = 0.0039062 k( 118) = ( 0.2500000 0.3053107 0.2646507), wk = 0.0039062 k( 119) = ( 0.2500000 0.3053107 -0.6600529), wk = 0.0039062 k( 120) = ( 0.2500000 0.3053107 -0.5279524), wk = 0.0039062 k( 121) = ( 0.2500000 0.3053107 -0.3958519), wk = 0.0039062 k( 122) = ( 0.2500000 0.3053107 -0.2637514), wk = 0.0039062 k( 123) = ( 0.2500000 0.4328158 -0.1645635), wk = 0.0039062 k( 124) = ( 0.2500000 0.4328158 -0.0324630), wk = 0.0039062 k( 125) = ( 0.2500000 0.4328158 0.0996375), wk = 0.0039062 k( 126) = ( 0.2500000 0.4328158 0.2317380), wk = 0.0039062 k( 127) = ( 0.2500000 0.4328158 -0.6929656), wk = 0.0039062 k( 128) = ( 0.2500000 0.4328158 -0.5608651), wk = 0.0039062 k( 129) = ( 0.2500000 0.4328158 -0.4287646), wk = 0.0039062 k( 130) = ( 0.2500000 0.4328158 -0.2966641), wk = 0.0039062 k( 131) = ( 0.2500000 -0.4597196 0.0658254), wk = 0.0039062 k( 132) = ( 0.2500000 -0.4597196 0.1979259), wk = 0.0039062 k( 133) = ( 0.2500000 -0.4597196 0.3300265), wk = 0.0039062 k( 134) = ( 0.2500000 -0.4597196 0.4621270), wk = 0.0039062 k( 135) = ( 0.2500000 -0.4597196 -0.4625767), wk = 0.0039062 k( 136) = ( 0.2500000 -0.4597196 -0.3304761), wk = 0.0039062 k( 137) = ( 0.2500000 -0.4597196 -0.1983756), wk = 0.0039062 k( 138) = ( 0.2500000 -0.4597196 -0.0662751), wk = 0.0039062 k( 139) = ( 0.2500000 -0.3322145 0.0329127), wk = 0.0039062 k( 140) = ( 0.2500000 -0.3322145 0.1650132), wk = 0.0039062 k( 141) = ( 0.2500000 -0.3322145 0.2971137), wk = 0.0039062 k( 142) = ( 0.2500000 -0.3322145 0.4292143), wk = 0.0039062 k( 143) = ( 0.2500000 -0.3322145 -0.4954894), wk = 0.0039062 k( 144) = ( 0.2500000 -0.3322145 -0.3633888), wk = 0.0039062 k( 145) = ( 0.2500000 -0.3322145 -0.2312883), wk = 0.0039062 k( 146) = ( 0.2500000 -0.3322145 -0.0991878), wk = 0.0039062 k( 147) = ( 0.2500000 -0.2047095 0.0000000), wk = 0.0039062 k( 148) = ( 0.2500000 -0.2047095 0.1321005), wk = 0.0039062 k( 149) = ( 0.2500000 -0.2047095 0.2642010), wk = 0.0039062 k( 150) = ( 0.2500000 -0.2047095 0.3963016), wk = 0.0039062 k( 151) = ( 0.2500000 -0.2047095 -0.5284021), wk = 0.0039062 k( 152) = ( 0.2500000 -0.2047095 -0.3963016), wk = 0.0039062 k( 153) = ( 0.2500000 -0.2047095 -0.2642010), wk = 0.0039062 k( 154) = ( 0.2500000 -0.2047095 -0.1321005), wk = 0.0039062 k( 155) = ( 0.2500000 -0.0772044 -0.0329127), wk = 0.0039062 k( 156) = ( 0.2500000 -0.0772044 0.0991878), wk = 0.0039062 k( 157) = ( 0.2500000 -0.0772044 0.2312883), wk = 0.0039062 k( 158) = ( 0.2500000 -0.0772044 0.3633888), wk = 0.0039062 k( 159) = ( 0.2500000 -0.0772044 -0.5613148), wk = 0.0039062 k( 160) = ( 0.2500000 -0.0772044 -0.4292143), wk = 0.0039062 k( 161) = ( 0.2500000 -0.0772044 -0.2971137), wk = 0.0039062 k( 162) = ( 0.2500000 -0.0772044 -0.1650132), wk = 0.0039062 k( 163) = ( 0.3750000 0.0754509 -0.0987381), wk = 0.0039062 k( 164) = ( 0.3750000 0.0754509 0.0333624), wk = 0.0039062 k( 165) = ( 0.3750000 0.0754509 0.1654629), wk = 0.0039062 k( 166) = ( 0.3750000 0.0754509 0.2975634), wk = 0.0039062 k( 167) = ( 0.3750000 0.0754509 -0.6271402), wk = 0.0039062 k( 168) = ( 0.3750000 0.0754509 -0.4950397), wk = 0.0039062 k( 169) = ( 0.3750000 0.0754509 -0.3629392), wk = 0.0039062 k( 170) = ( 0.3750000 0.0754509 -0.2308386), wk = 0.0039062 k( 171) = ( 0.3750000 0.2029560 -0.1316508), wk = 0.0039062 k( 172) = ( 0.3750000 0.2029560 0.0004497), wk = 0.0039062 k( 173) = ( 0.3750000 0.2029560 0.1325502), wk = 0.0039062 k( 174) = ( 0.3750000 0.2029560 0.2646507), wk = 0.0039062 k( 175) = ( 0.3750000 0.2029560 -0.6600529), wk = 0.0039062 k( 176) = ( 0.3750000 0.2029560 -0.5279524), wk = 0.0039062 k( 177) = ( 0.3750000 0.2029560 -0.3958519), wk = 0.0039062 k( 178) = ( 0.3750000 0.2029560 -0.2637514), wk = 0.0039062 k( 179) = ( 0.3750000 0.3304610 -0.1645635), wk = 0.0039062 k( 180) = ( 0.3750000 0.3304610 -0.0324630), wk = 0.0039062 k( 181) = ( 0.3750000 0.3304610 0.0996375), wk = 0.0039062 k( 182) = ( 0.3750000 0.3304610 0.2317380), wk = 0.0039062 k( 183) = ( 0.3750000 0.3304610 -0.6929656), wk = 0.0039062 k( 184) = ( 0.3750000 0.3304610 -0.5608651), wk = 0.0039062 k( 185) = ( 0.3750000 0.3304610 -0.4287646), wk = 0.0039062 k( 186) = ( 0.3750000 0.3304610 -0.2966641), wk = 0.0039062 k( 187) = ( 0.3750000 0.4579661 -0.1974763), wk = 0.0039062 k( 188) = ( 0.3750000 0.4579661 -0.0653757), wk = 0.0039062 k( 189) = ( 0.3750000 0.4579661 0.0667248), wk = 0.0039062 k( 190) = ( 0.3750000 0.4579661 0.1988253), wk = 0.0039062 k( 191) = ( 0.3750000 0.4579661 -0.7258783), wk = 0.0039062 k( 192) = ( 0.3750000 0.4579661 -0.5937778), wk = 0.0039062 k( 193) = ( 0.3750000 0.4579661 -0.4616773), wk = 0.0039062 k( 194) = ( 0.3750000 0.4579661 -0.3295768), wk = 0.0039062 k( 195) = ( 0.3750000 -0.4345693 0.0329127), wk = 0.0039062 k( 196) = ( 0.3750000 -0.4345693 0.1650132), wk = 0.0039062 k( 197) = ( 0.3750000 -0.4345693 0.2971137), wk = 0.0039062 k( 198) = ( 0.3750000 -0.4345693 0.4292143), wk = 0.0039062 k( 199) = ( 0.3750000 -0.4345693 -0.4954894), wk = 0.0039062 k( 200) = ( 0.3750000 -0.4345693 -0.3633888), wk = 0.0039062 k( 201) = ( 0.3750000 -0.4345693 -0.2312883), wk = 0.0039062 k( 202) = ( 0.3750000 -0.4345693 -0.0991878), wk = 0.0039062 k( 203) = ( 0.3750000 -0.3070642 0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -0.3070642 0.1321005), wk = 0.0039062 k( 205) = ( 0.3750000 -0.3070642 0.2642010), wk = 0.0039062 k( 206) = ( 0.3750000 -0.3070642 0.3963016), wk = 0.0039062 k( 207) = ( 0.3750000 -0.3070642 -0.5284021), wk = 0.0039062 k( 208) = ( 0.3750000 -0.3070642 -0.3963016), wk = 0.0039062 k( 209) = ( 0.3750000 -0.3070642 -0.2642010), wk = 0.0039062 k( 210) = ( 0.3750000 -0.3070642 -0.1321005), wk = 0.0039062 k( 211) = ( 0.3750000 -0.1795592 -0.0329127), wk = 0.0039062 k( 212) = ( 0.3750000 -0.1795592 0.0991878), wk = 0.0039062 k( 213) = ( 0.3750000 -0.1795592 0.2312883), wk = 0.0039062 k( 214) = ( 0.3750000 -0.1795592 0.3633888), wk = 0.0039062 k( 215) = ( 0.3750000 -0.1795592 -0.5613148), wk = 0.0039062 k( 216) = ( 0.3750000 -0.1795592 -0.4292143), wk = 0.0039062 k( 217) = ( 0.3750000 -0.1795592 -0.2971137), wk = 0.0039062 k( 218) = ( 0.3750000 -0.1795592 -0.1650132), wk = 0.0039062 k( 219) = ( 0.3750000 -0.0520541 -0.0658254), wk = 0.0039062 k( 220) = ( 0.3750000 -0.0520541 0.0662751), wk = 0.0039062 k( 221) = ( 0.3750000 -0.0520541 0.1983756), wk = 0.0039062 k( 222) = ( 0.3750000 -0.0520541 0.3304761), wk = 0.0039062 k( 223) = ( 0.3750000 -0.0520541 -0.5942275), wk = 0.0039062 k( 224) = ( 0.3750000 -0.0520541 -0.4621270), wk = 0.0039062 k( 225) = ( 0.3750000 -0.0520541 -0.3300265), wk = 0.0039062 k( 226) = ( 0.3750000 -0.0520541 -0.1979259), wk = 0.0039062 k( 227) = ( -0.5000000 -0.1006012 0.1316508), wk = 0.0019531 k( 228) = ( -0.5000000 -0.1006012 0.2637514), wk = 0.0039062 k( 229) = ( -0.5000000 -0.1006012 0.3958519), wk = 0.0039062 k( 230) = ( -0.5000000 -0.1006012 0.5279524), wk = 0.0039062 k( 231) = ( -0.5000000 -0.1006012 -0.3967512), wk = 0.0019531 k( 232) = ( -0.5000000 0.0269038 0.0987381), wk = 0.0039062 k( 233) = ( -0.5000000 0.0269038 0.2308386), wk = 0.0039062 k( 234) = ( -0.5000000 0.0269038 0.3629392), wk = 0.0039062 k( 235) = ( -0.5000000 0.0269038 0.4950397), wk = 0.0039062 k( 236) = ( -0.5000000 0.0269038 -0.4296640), wk = 0.0039062 k( 237) = ( -0.5000000 0.0269038 -0.2975634), wk = 0.0039062 k( 238) = ( 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0.0039062 k( 96) = ( 0.1250000 -0.1250000 -0.3750000), wk = 0.0039062 k( 97) = ( 0.1250000 -0.1250000 -0.2500000), wk = 0.0039062 k( 98) = ( 0.1250000 -0.1250000 -0.1250000), wk = 0.0039062 k( 99) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0039062 k( 100) = ( 0.2500000 0.0000000 0.1250000), wk = 0.0039062 k( 101) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0039062 k( 102) = ( 0.2500000 0.0000000 0.3750000), wk = 0.0039062 k( 103) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0039062 k( 104) = ( 0.2500000 0.0000000 -0.3750000), wk = 0.0039062 k( 105) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0039062 k( 106) = ( 0.2500000 0.0000000 -0.1250000), wk = 0.0039062 k( 107) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0039062 k( 108) = ( 0.2500000 0.1250000 0.1250000), wk = 0.0039062 k( 109) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0039062 k( 110) = ( 0.2500000 0.1250000 0.3750000), wk = 0.0039062 k( 111) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0039062 k( 112) = ( 0.2500000 0.1250000 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0.2500000 0.3750000 -0.2500000), wk = 0.0039062 k( 130) = ( 0.2500000 0.3750000 -0.1250000), wk = 0.0039062 k( 131) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0039062 k( 132) = ( 0.2500000 -0.5000000 0.1250000), wk = 0.0039062 k( 133) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0039062 k( 134) = ( 0.2500000 -0.5000000 0.3750000), wk = 0.0039062 k( 135) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0039062 k( 136) = ( 0.2500000 -0.5000000 -0.3750000), wk = 0.0039062 k( 137) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0039062 k( 138) = ( 0.2500000 -0.5000000 -0.1250000), wk = 0.0039062 k( 139) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0039062 k( 140) = ( 0.2500000 -0.3750000 0.1250000), wk = 0.0039062 k( 141) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0039062 k( 142) = ( 0.2500000 -0.3750000 0.3750000), wk = 0.0039062 k( 143) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0039062 k( 144) = ( 0.2500000 -0.3750000 -0.3750000), wk = 0.0039062 k( 145) = ( 0.2500000 -0.3750000 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0.3750000 -0.5000000 -0.0000000), wk = 0.0039062 k( 196) = ( 0.3750000 -0.5000000 0.1250000), wk = 0.0039062 k( 197) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0039062 k( 198) = ( 0.3750000 -0.5000000 0.3750000), wk = 0.0039062 k( 199) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0039062 k( 200) = ( 0.3750000 -0.5000000 -0.3750000), wk = 0.0039062 k( 201) = ( 0.3750000 -0.5000000 -0.2500000), wk = 0.0039062 k( 202) = ( 0.3750000 -0.5000000 -0.1250000), wk = 0.0039062 k( 203) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0039062 k( 204) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.0039062 k( 205) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0039062 k( 206) = ( 0.3750000 -0.3750000 0.3750000), wk = 0.0039062 k( 207) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0039062 k( 208) = ( 0.3750000 -0.3750000 -0.3750000), wk = 0.0039062 k( 209) = ( 0.3750000 -0.3750000 -0.2500000), wk = 0.0039062 k( 210) = ( 0.3750000 -0.3750000 -0.1250000), wk = 0.0039062 k( 211) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0039062 k( 212) = ( 0.3750000 -0.2500000 0.1250000), wk = 0.0039062 k( 213) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0039062 k( 214) = ( 0.3750000 -0.2500000 0.3750000), wk = 0.0039062 k( 215) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0039062 k( 216) = ( 0.3750000 -0.2500000 -0.3750000), wk = 0.0039062 k( 217) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0039062 k( 218) = ( 0.3750000 -0.2500000 -0.1250000), wk = 0.0039062 k( 219) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0039062 k( 220) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.0039062 k( 221) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0039062 k( 222) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0039062 k( 223) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0039062 k( 224) = ( 0.3750000 -0.1250000 -0.3750000), wk = 0.0039062 k( 225) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0039062 k( 226) = ( 0.3750000 -0.1250000 -0.1250000), wk = 0.0039062 k( 227) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0019531 k( 228) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0039062 k( 229) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0039062 k( 230) = ( -0.5000000 0.0000000 0.3750000), wk = 0.0039062 k( 231) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0019531 k( 232) = ( -0.5000000 0.1250000 -0.0000000), wk = 0.0039062 k( 233) = ( -0.5000000 0.1250000 0.1250000), wk = 0.0039062 k( 234) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0039062 k( 235) = ( -0.5000000 0.1250000 0.3750000), wk = 0.0039062 k( 236) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0039062 k( 237) = ( -0.5000000 0.1250000 -0.3750000), wk = 0.0039062 k( 238) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0039062 k( 239) = ( -0.5000000 0.1250000 -0.1250000), wk = 0.0039062 k( 240) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0039062 k( 241) = ( -0.5000000 0.2500000 0.1250000), wk = 0.0039062 k( 242) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0039062 k( 243) = ( -0.5000000 0.2500000 0.3750000), wk = 0.0039062 k( 244) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0039062 k( 245) = ( -0.5000000 0.2500000 -0.3750000), wk = 0.0039062 k( 246) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0039062 k( 247) = ( -0.5000000 0.2500000 -0.1250000), wk = 0.0039062 k( 248) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0039062 k( 249) = ( -0.5000000 0.3750000 0.1250000), wk = 0.0039062 k( 250) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0039062 k( 251) = ( -0.5000000 0.3750000 0.3750000), wk = 0.0039062 k( 252) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0039062 k( 253) = ( -0.5000000 0.3750000 -0.3750000), wk = 0.0039062 k( 254) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0039062 k( 255) = ( -0.5000000 0.3750000 -0.1250000), wk = 0.0039062 k( 256) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0019531 k( 257) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0039062 k( 258) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0039062 k( 259) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0039062 k( 260) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0019531 Dense grid: 39397 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 11993 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 96, 32) NL pseudopotentials 0.05 Mb ( 48, 62) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1095) G-vector shells 0.01 Mb ( 1059) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 96, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.06 Mb ( 62, 2, 32) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 23.99992, renormalised to 24.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 30.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 11.9 secs total energy = -163.86968263 Ry Harris-Foulkes estimate = -164.22915541 Ry estimated scf accuracy < 0.48851965 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-03, avg # of iterations = 3.5 total cpu time spent up to now is 21.9 secs total energy = -163.96299530 Ry Harris-Foulkes estimate = -164.29794475 Ry estimated scf accuracy < 0.69947262 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-03, avg # of iterations = 3.0 total cpu time spent up to now is 29.7 secs total energy = -164.11887151 Ry Harris-Foulkes estimate = -164.12136777 Ry estimated scf accuracy < 0.00753088 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 4.0 total cpu time spent up to now is 43.2 secs total energy = -164.13405484 Ry Harris-Foulkes estimate = -164.13595756 Ry estimated scf accuracy < 0.00462498 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 1.0 total cpu time spent up to now is 48.9 secs total energy = -164.13445122 Ry Harris-Foulkes estimate = -164.13458578 Ry estimated scf accuracy < 0.00026738 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 3.7 total cpu time spent up to now is 60.7 secs total energy = -164.13473794 Ry Harris-Foulkes estimate = -164.13480415 Ry estimated scf accuracy < 0.00021711 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-07, avg # of iterations = 1.0 total cpu time spent up to now is 66.4 secs total energy = -164.13472837 Ry Harris-Foulkes estimate = -164.13474963 Ry estimated scf accuracy < 0.00004919 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-07, avg # of iterations = 3.0 total cpu time spent up to now is 75.2 secs total energy = -164.13474606 Ry Harris-Foulkes estimate = -164.13474750 Ry estimated scf accuracy < 0.00000288 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 3.1 total cpu time spent up to now is 84.0 secs total energy = -164.13474694 Ry Harris-Foulkes estimate = -164.13474698 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-10, avg # of iterations = 4.6 total cpu time spent up to now is 97.5 secs total energy = -164.13474709 Ry Harris-Foulkes estimate = -164.13474709 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 1.0 total cpu time spent up to now is 103.2 secs total energy = -164.13474708 Ry Harris-Foulkes estimate = -164.13474709 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 1.0 total cpu time spent up to now is 108.9 secs total energy = -164.13474707 Ry Harris-Foulkes estimate = -164.13474708 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 2.0 total cpu time spent up to now is 115.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1527 PWs) bands (ev): -13.4763 -13.4763 -5.9371 -5.9371 -0.7226 -0.7226 0.9197 0.9197 1.2741 1.2741 2.4062 2.4062 3.1866 3.1866 3.2219 3.2219 3.3487 3.3487 4.2526 4.2526 6.0258 6.0258 8.8869 8.8869 10.3165 10.3165 14.3363 14.3363 17.6381 17.6381 19.2268 19.2268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1321 ( 1500 PWs) bands (ev): -13.3775 -13.3775 -6.4322 -6.4322 -0.1913 -0.1913 0.8613 0.8613 1.2916 1.2916 2.3108 2.3108 3.1874 3.1874 3.2463 3.2463 3.6662 3.6662 4.4120 4.4120 6.2360 6.2360 8.7084 8.7084 10.0057 10.0057 14.1455 14.1455 16.7349 16.7349 18.6205 18.6205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2642 ( 1490 PWs) bands (ev): -13.1093 -13.1093 -7.4252 -7.4252 0.3510 0.3510 1.0204 1.0204 1.4686 1.4686 2.3396 2.3396 3.2247 3.2247 3.4983 3.4983 4.1590 4.1590 4.8184 4.8184 6.7644 6.7644 8.2414 8.2414 9.3948 9.3948 13.4005 13.4005 14.6923 14.6923 18.1724 18.1724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3963 ( 1494 PWs) bands (ev): -12.7794 -12.7794 -8.3076 -8.3076 0.2064 0.2064 1.1037 1.1037 1.9683 1.9683 2.6607 2.6607 3.2641 3.2641 3.8773 3.8773 4.8587 4.8587 5.3199 5.3199 7.0123 7.0123 7.6747 7.6747 9.3587 9.3587 11.9235 11.9235 13.0787 13.0787 17.9593 17.9593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.5284 ( 1502 PWs) bands (ev): -12.6140 -12.6140 -8.6713 -8.6713 0.1254 0.1254 1.0979 1.0979 2.0692 2.0692 2.8687 2.8687 3.3515 3.3515 4.0266 4.0266 5.3199 5.3199 5.6175 5.6175 6.9228 6.9228 7.3681 7.3681 9.8352 9.8352 10.9280 10.9280 12.3690 12.3690 17.8936 17.8936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1275-0.0329 ( 1507 PWs) bands (ev): -13.4341 -13.4341 -6.0390 -6.0390 -0.5960 -0.5960 0.8983 0.8983 1.2780 1.2780 2.1909 2.1909 2.8763 2.8763 3.2122 3.2122 3.5217 3.5217 4.4258 4.4258 6.4198 6.4198 8.8107 8.8107 10.2968 10.2968 14.4148 14.4148 16.9758 16.9758 18.7171 18.7171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1275 0.0992 ( 1496 PWs) bands (ev): -13.3855 -13.3855 -6.3165 -6.3165 -0.4258 -0.4258 1.0040 1.0040 1.3298 1.3298 2.4144 2.4144 3.0512 3.0512 3.2893 3.2893 3.5286 3.5286 4.3570 4.3570 6.2163 6.2163 8.6838 8.6838 10.1922 10.1922 14.0626 14.0626 17.0690 17.0690 18.4066 18.4066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1275 0.2313 ( 1489 PWs) bands (ev): -13.1632 -13.1632 -7.2125 -7.2125 0.2575 0.2575 1.0305 1.0305 1.4106 1.4106 2.4089 2.4089 3.1902 3.1902 3.5244 3.5244 4.1762 4.1762 4.6390 4.6390 6.3544 6.3544 8.3046 8.3046 9.6005 9.6005 13.2994 13.2994 15.4212 15.4212 18.5549 18.5549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1275 0.3634 ( 1494 PWs) bands (ev): -12.8502 -12.8502 -8.1077 -8.1077 0.3656 0.3656 1.1272 1.1272 1.7052 1.7052 2.4698 2.4698 3.2371 3.2371 4.0519 4.0519 4.8323 4.8323 5.2384 5.2384 6.6221 6.6221 7.8584 7.8584 9.1448 9.1448 12.1559 12.1559 13.7336 13.7336 18.2753 18.2753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1275-0.5613 ( 1502 PWs) bands (ev): -12.6368 -12.6368 -8.5826 -8.5826 0.1934 0.1934 1.1217 1.1217 1.9525 1.9525 2.6532 2.6532 3.3055 3.3055 4.3026 4.3026 5.1803 5.1803 5.4506 5.4506 6.8340 6.8340 7.5076 7.5076 9.6125 9.6125 11.4784 11.4784 12.5759 12.5759 17.6883 17.6883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1275-0.4292 ( 1499 PWs) bands (ev): -12.7205 -12.7205 -8.3799 -8.3799 0.1264 0.1264 1.1020 1.1020 1.9590 1.9590 2.8117 2.8117 3.3012 3.3012 3.7629 3.7629 4.5482 4.5482 5.4882 5.4882 7.0287 7.0287 7.6401 7.6401 10.2238 10.2238 11.7283 11.7283 12.9049 12.9049 17.1713 17.1713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1275-0.2971 ( 1496 PWs) bands (ev): -13.0147 -13.0147 -7.6149 -7.6149 0.2217 0.2217 1.0727 1.0727 1.7377 1.7377 2.3273 2.3273 3.0836 3.0836 3.3191 3.3191 3.9022 3.9022 5.1487 5.1487 7.2566 7.2566 8.1500 8.1500 9.7520 9.7520 13.4350 13.4350 14.3206 14.3206 16.9268 16.9268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1275-0.1650 ( 1498 PWs) bands (ev): -13.2958 -13.2958 -6.6576 -6.6576 0.1209 0.1209 0.7714 0.7714 1.2902 1.2902 2.0066 2.0066 2.9698 2.9698 3.1877 3.1877 3.6795 3.6795 4.7389 4.7389 6.9148 6.9148 8.6073 8.6073 9.9375 9.9375 14.3052 14.3052 16.2395 16.2395 17.3572 17.3572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2550-0.0658 ( 1493 PWs) bands (ev): -13.3288 -13.3288 -6.2789 -6.2789 -0.2645 -0.2645 0.7633 0.7633 1.2455 1.2455 1.7443 1.7443 2.7800 2.7800 3.1076 3.1076 3.5706 3.5706 4.9385 4.9385 7.0457 7.0457 8.6087 8.6087 10.4085 10.4085 14.5514 14.5514 15.3447 15.3447 18.8586 18.8586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2550 0.0663 ( 1489 PWs) bands (ev): -13.3165 -13.3165 -6.3864 -6.3864 -0.4555 -0.4555 1.0194 1.0194 1.3748 1.3748 2.2522 2.2522 2.7813 2.7813 3.1894 3.1894 3.5856 3.5856 4.6257 4.6257 6.5944 6.5944 8.5669 8.5669 10.5282 10.5282 14.0768 14.0768 15.8992 15.8992 18.2507 18.2507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2550 0.1984 ( 1493 PWs) bands (ev): -13.1490 -13.1490 -7.0952 -7.0952 -0.0305 -0.0305 1.1441 1.1441 1.5516 1.5516 2.4992 2.4992 3.0471 3.0471 3.2679 3.2679 4.1376 4.1376 4.5519 4.5519 6.3026 6.3026 8.3636 8.3636 10.2703 10.2703 13.1937 13.1937 15.9359 15.9359 17.1564 17.1564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2550 0.3305 ( 1496 PWs) bands (ev): -12.8905 -12.8905 -7.8896 -7.8896 0.3321 0.3321 1.1709 1.1709 1.6375 1.6375 2.4908 2.4908 3.2017 3.2017 3.7419 3.7419 4.5859 4.5859 5.2072 5.2072 6.2203 6.2203 8.1252 8.1252 9.8515 9.8515 12.1729 12.1729 14.4870 14.4870 17.4573 17.4573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2550-0.5942 ( 1494 PWs) bands (ev): -12.6890 -12.6890 -8.3657 -8.3657 0.3001 0.3001 1.1626 1.1626 1.6939 1.6939 2.5170 2.5170 3.2738 3.2738 4.3603 4.3603 4.9799 4.9799 5.1428 5.1428 6.4627 6.4627 7.8499 7.8499 9.9816 9.9816 11.8772 11.8772 13.2832 13.2832 16.8597 16.8597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2550-0.4621 ( 1498 PWs) bands (ev): -12.7118 -12.7118 -8.2795 -8.2795 0.1388 0.1388 1.1256 1.1256 1.7138 1.7138 2.6053 2.6053 3.2965 3.2965 4.1081 4.1081 4.3985 4.3985 5.4109 5.4109 6.5947 6.5947 7.7363 7.7363 10.9313 10.9313 12.3897 12.3897 12.9602 12.9602 16.0149 16.0149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2550-0.3300 ( 1496 PWs) bands (ev): -12.9349 -12.9349 -7.6782 -7.6782 0.1123 0.1123 1.0688 1.0688 1.6449 1.6449 2.5707 2.5707 2.8373 2.8373 3.2441 3.2441 3.8521 3.8521 5.4577 5.4577 7.1339 7.1339 8.0057 8.0057 10.7098 10.7098 13.4631 13.4631 14.4213 14.4213 15.5339 15.5339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2550-0.1979 ( 1493 PWs) bands (ev): -13.1837 -13.1837 -6.8647 -6.8647 0.2547 0.2547 0.8294 0.8294 1.3061 1.3061 1.6414 1.6414 2.8304 2.8304 3.0986 3.0986 3.6497 3.6497 5.2518 5.2518 7.3736 7.3736 8.4017 8.4017 10.2936 10.2936 14.4335 14.4335 15.0380 15.0380 16.9943 16.9943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3825-0.0987 ( 1492 PWs) bands (ev): -13.2184 -13.2184 -6.5130 -6.5130 0.1360 0.1360 0.5572 0.5572 1.0960 1.0960 1.4586 1.4586 2.7236 2.7236 3.0656 3.0656 3.7188 3.7188 5.4932 5.4932 7.2379 7.2379 8.3747 8.3747 10.9733 10.9733 13.6350 13.6350 14.8481 14.8481 19.0819 19.0819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3825 0.0334 ( 1495 PWs) bands (ev): -13.2065 -13.2065 -6.6036 -6.6036 -0.2990 -0.2990 0.9252 0.9252 1.2510 1.2510 2.0112 2.0112 2.7987 2.7987 3.1338 3.1338 3.6525 3.6525 5.1469 5.1469 6.8056 6.8056 8.4043 8.4043 11.1043 11.1043 13.9002 13.9002 14.5611 14.5611 18.3521 18.3521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3825 0.1655 ( 1497 PWs) bands (ev): -13.0752 -13.0752 -7.1507 -7.1507 -0.1728 -0.1728 1.1243 1.1243 1.5198 1.5198 2.5937 2.5937 2.8966 2.8966 3.3497 3.3497 4.0207 4.0207 4.7468 4.7468 6.2592 6.2592 8.3672 8.3672 11.2192 11.2192 13.0901 13.0901 15.0441 15.0441 16.5306 16.5306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3825 0.2976 ( 1500 PWs) bands (ev): -12.8804 -12.8804 -7.7782 -7.7782 0.1125 0.1125 1.2117 1.2117 1.7863 1.7863 2.6739 2.6739 3.1057 3.1057 3.3361 3.3361 4.5004 4.5004 5.1840 5.1840 5.9379 5.9379 8.3129 8.3129 10.9410 10.9410 12.1842 12.1842 14.6325 14.6325 16.1231 16.1231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3825-0.6271 ( 1500 PWs) bands (ev): -12.7373 -12.7373 -8.1435 -8.1435 0.2258 0.2258 1.2138 1.2138 1.7264 1.7264 2.5738 2.5738 3.2985 3.2985 3.7217 3.7217 4.7076 4.7076 5.1911 5.1911 6.2070 6.2070 8.1953 8.1953 10.6188 10.6188 12.2756 12.2756 13.6759 13.6759 15.9146 15.9146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3825-0.4950 ( 1504 PWs) bands (ev): -12.7574 -12.7574 -8.0583 -8.0583 0.1151 0.1151 1.1678 1.1678 1.5287 1.5287 2.5339 2.5339 3.2758 3.2758 3.9964 3.9964 4.6621 4.6621 5.1724 5.1724 5.9548 5.9548 8.0489 8.0489 11.4537 11.4537 13.0019 13.0019 13.3552 13.3552 14.9971 14.9971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3825-0.3629 ( 1493 PWs) bands (ev): -12.9212 -12.9212 -7.5723 -7.5723 0.0009 0.0009 1.0668 1.0668 1.4019 1.4019 2.4928 2.4928 2.9950 2.9950 3.3458 3.3458 3.9429 3.9429 5.5079 5.5079 6.5702 6.5702 8.0491 8.0491 11.7745 11.7745 13.4389 13.4389 13.9697 13.9697 15.3017 15.3017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3825-0.2308 ( 1498 PWs) bands (ev): -13.1080 -13.1080 -6.9393 -6.9393 0.1217 0.1217 0.9049 0.9049 1.3128 1.3128 1.5159 1.5159 2.6869 2.6869 3.1174 3.1174 3.7976 3.7976 5.6311 5.6311 7.1719 7.1719 8.2188 8.2188 11.2202 11.2202 13.5651 13.5651 14.5361 14.5361 17.3955 17.3955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5100 0.1317 ( 1500 PWs) bands (ev): -13.1709 -13.1709 -6.6091 -6.6091 0.2881 0.2881 0.5438 0.5438 1.0133 1.0133 1.3080 1.3080 2.6636 2.6636 3.0854 3.0854 3.8391 3.8391 5.7594 5.7594 7.1652 7.1652 8.2661 8.2661 11.6158 11.6158 12.7239 12.7239 14.9014 14.9014 19.0905 19.0905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5100 0.2638 ( 1495 PWs) bands (ev): -13.1182 -13.1182 -6.8337 -6.8337 -0.0832 -0.0832 0.9023 0.9023 1.1701 1.1701 1.7761 1.7761 2.7143 2.7143 3.1295 3.1295 3.8262 3.8262 5.6074 5.6074 6.8738 6.8738 8.2456 8.2456 11.7762 11.7762 12.9734 12.9734 14.4887 14.4887 17.9690 17.9690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5100 0.3959 ( 1496 PWs) bands (ev): -12.9811 -12.9811 -7.3517 -7.3517 -0.1276 -0.1276 1.0884 1.0884 1.3551 1.3551 2.4742 2.4742 3.0275 3.0275 3.5852 3.5852 3.8398 3.8398 5.2058 5.2058 6.2286 6.2286 8.2435 8.2435 12.1409 12.1409 12.9343 12.9343 14.0632 14.0632 15.9931 15.9931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5100 0.5280 ( 1501 PWs) bands (ev): -12.8267 -12.8267 -7.8474 -7.8474 0.0423 0.0423 1.1951 1.1951 1.6643 1.6643 2.6520 2.6520 3.1559 3.1559 3.5558 3.5558 4.6576 4.6576 5.1021 5.1021 5.7702 5.7702 8.2951 8.2951 11.6211 11.6211 12.5596 12.5596 14.0115 14.0115 15.2002 15.2002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5100-0.3968 ( 1492 PWs) bands (ev): -12.7563 -12.7563 -8.0495 -8.0495 0.1371 0.1371 1.2294 1.2294 1.8820 1.8820 2.8286 2.8286 3.0357 3.0357 3.3997 3.3997 4.5800 4.5800 5.2328 5.2328 6.1519 6.1519 8.3379 8.3379 10.8538 10.8538 13.0646 13.0646 13.0902 13.0902 15.6733 15.6733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0252-0.0329 ( 1507 PWs) bands (ev): -13.4341 -13.4341 -6.0390 -6.0390 -0.5960 -0.5960 0.8983 0.8983 1.2780 1.2780 2.1909 2.1909 2.8763 2.8763 3.2122 3.2122 3.5217 3.5217 4.4258 4.4258 6.4198 6.4198 8.8107 8.8107 10.2968 10.2968 14.4148 14.4148 16.9758 16.9758 18.7171 18.7171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0252 0.0992 ( 1496 PWs) bands (ev): -13.3855 -13.3855 -6.3165 -6.3165 -0.4258 -0.4258 1.0040 1.0040 1.3298 1.3298 2.4144 2.4144 3.0512 3.0512 3.2893 3.2893 3.5286 3.5286 4.3570 4.3570 6.2163 6.2163 8.6838 8.6838 10.1922 10.1922 14.0626 14.0626 17.0690 17.0690 18.4066 18.4066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0252 0.2313 ( 1489 PWs) bands (ev): -13.1632 -13.1632 -7.2125 -7.2125 0.2575 0.2575 1.0305 1.0305 1.4106 1.4106 2.4089 2.4089 3.1902 3.1902 3.5244 3.5244 4.1762 4.1762 4.6390 4.6390 6.3544 6.3544 8.3046 8.3046 9.6005 9.6005 13.2994 13.2994 15.4212 15.4212 18.5549 18.5549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0252 0.3634 ( 1494 PWs) bands (ev): -12.8502 -12.8502 -8.1077 -8.1077 0.3656 0.3656 1.1272 1.1272 1.7052 1.7052 2.4698 2.4698 3.2371 3.2371 4.0519 4.0519 4.8323 4.8323 5.2384 5.2384 6.6221 6.6221 7.8584 7.8584 9.1448 9.1448 12.1559 12.1559 13.7336 13.7336 18.2753 18.2753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0252-0.5613 ( 1502 PWs) bands (ev): -12.6368 -12.6368 -8.5826 -8.5826 0.1934 0.1934 1.1217 1.1217 1.9525 1.9525 2.6532 2.6532 3.3055 3.3055 4.3026 4.3026 5.1803 5.1803 5.4506 5.4506 6.8340 6.8340 7.5076 7.5076 9.6125 9.6125 11.4784 11.4784 12.5759 12.5759 17.6883 17.6883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0252-0.4292 ( 1499 PWs) bands (ev): -12.7205 -12.7205 -8.3799 -8.3799 0.1264 0.1264 1.1020 1.1020 1.9590 1.9590 2.8117 2.8117 3.3012 3.3012 3.7629 3.7629 4.5482 4.5482 5.4882 5.4882 7.0287 7.0287 7.6401 7.6401 10.2238 10.2238 11.7283 11.7283 12.9049 12.9049 17.1713 17.1713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0252-0.2971 ( 1496 PWs) bands (ev): -13.0147 -13.0147 -7.6149 -7.6149 0.2217 0.2217 1.0727 1.0727 1.7377 1.7377 2.3273 2.3273 3.0836 3.0836 3.3191 3.3191 3.9022 3.9022 5.1487 5.1487 7.2566 7.2566 8.1500 8.1500 9.7520 9.7520 13.4350 13.4350 14.3206 14.3206 16.9268 16.9268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0252-0.1650 ( 1498 PWs) bands (ev): -13.2958 -13.2958 -6.6576 -6.6576 0.1209 0.1209 0.7714 0.7714 1.2902 1.2902 2.0066 2.0066 2.9698 2.9698 3.1877 3.1877 3.6795 3.6795 4.7389 4.7389 6.9148 6.9148 8.6073 8.6073 9.9375 9.9375 14.3052 14.3052 16.2395 16.2395 17.3572 17.3572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1527-0.0658 ( 1495 PWs) bands (ev): -13.3495 -13.3495 -6.2773 -6.2773 -0.2962 -0.2962 0.7738 0.7738 1.2733 1.2733 1.8467 1.8467 2.8150 2.8150 3.1279 3.1279 3.6171 3.6171 4.6775 4.6775 6.8750 6.8750 8.7003 8.7003 10.3045 10.3045 14.5978 14.5978 16.2608 16.2608 18.7527 18.7527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1527 0.0663 ( 1490 PWs) bands (ev): -13.3382 -13.3382 -6.3825 -6.3825 -0.4708 -0.4708 1.0280 1.0280 1.3921 1.3921 2.3292 2.3292 2.7878 2.7878 3.2310 3.2310 3.6138 3.6138 4.5640 4.5640 6.3273 6.3273 8.5758 8.5758 10.4176 10.4176 14.1001 14.1001 16.8319 16.8319 18.3307 18.3307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1527 0.1984 ( 1484 PWs) bands (ev): -13.1689 -13.1689 -7.1016 -7.1016 -0.0258 -0.0258 1.1458 1.1458 1.5606 1.5606 2.5100 2.5100 3.0703 3.0703 3.3004 3.3004 4.1861 4.1861 4.6486 4.6486 6.1135 6.1135 8.2137 8.2137 10.1025 10.1025 13.2070 13.2070 15.9148 15.9148 18.1781 18.1781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1527 0.3305 ( 1497 PWs) bands (ev): -12.9056 -12.9056 -7.9087 -7.9087 0.3371 0.3371 1.1768 1.1768 1.6357 1.6357 2.4867 2.4867 3.2052 3.2052 3.7936 3.7936 4.9237 4.9237 5.0634 5.0634 6.3052 6.3052 7.7842 7.7842 9.5923 9.5923 12.1387 12.1387 14.3102 14.3102 18.3195 18.3195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1527-0.5942 ( 1500 PWs) bands (ev): -12.6982 -12.6982 -8.3956 -8.3956 0.3005 0.3005 1.1625 1.1625 1.7058 1.7058 2.5327 2.5327 3.2767 3.2767 4.4045 4.4045 5.1266 5.1266 5.3016 5.3016 6.5319 6.5319 7.5155 7.5155 9.6772 9.6772 11.7272 11.7272 13.1073 13.1073 17.5696 17.5696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1527-0.4621 ( 1497 PWs) bands (ev): -12.7195 -12.7195 -8.3125 -8.3125 0.1422 0.1422 1.1227 1.1227 1.7565 1.7565 2.6354 2.6354 3.3150 3.3150 4.1269 4.1269 4.5155 4.5155 5.3710 5.3710 6.6198 6.6198 7.6403 7.6403 10.7266 10.7266 12.0518 12.0518 12.8627 12.8627 16.7930 16.7930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1527-0.3300 ( 1509 PWs) bands (ev): -12.9468 -12.9468 -7.7043 -7.7043 0.1146 0.1146 1.0853 1.0853 1.7080 1.7080 2.6320 2.6320 2.8299 2.8299 3.2440 3.2440 3.9476 3.9476 5.1841 5.1841 7.1638 7.1638 8.0820 8.0820 10.5214 10.5214 13.3646 13.3646 14.1981 14.1981 16.3274 16.3274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1527-0.1979 ( 1498 PWs) bands (ev): -13.2007 -13.2007 -6.8774 -6.8774 0.2344 0.2344 0.8546 0.8546 1.3285 1.3285 1.7296 1.7296 2.8891 2.8891 3.0855 3.0855 3.7161 3.7161 4.9122 4.9122 7.3450 7.3450 8.5122 8.5122 10.1392 10.1392 14.4551 14.4551 15.7511 15.7511 16.8928 16.8928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2802-0.0987 ( 1495 PWs) bands (ev): -13.2409 -13.2409 -6.5098 -6.5098 0.1164 0.1164 0.5648 0.5648 1.1973 1.1973 1.5468 1.5468 2.7629 2.7629 3.0502 3.0502 3.7123 3.7123 5.0218 5.0218 7.2056 7.2056 8.5088 8.5088 10.6888 10.6888 14.7362 14.7362 15.1197 15.1197 18.8435 18.8435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2802 0.0334 ( 1486 PWs) bands (ev): -13.2341 -13.2341 -6.5859 -6.5859 -0.3033 -0.3033 0.9467 0.9467 1.3291 1.3291 2.0562 2.0562 2.8070 2.8070 3.1128 3.1128 3.6671 3.6671 4.9108 4.9108 6.6779 6.6779 8.3562 8.3562 10.8427 10.8427 14.2156 14.2156 15.6527 15.6527 18.5775 18.5775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2802 0.1655 ( 1496 PWs) bands (ev): -13.1023 -13.1023 -7.1418 -7.1418 -0.1558 -0.1558 1.1485 1.1485 1.5818 1.5818 2.6372 2.6372 2.8891 2.8891 3.2081 3.2081 4.0805 4.0805 4.8233 4.8233 6.1779 6.1779 8.0575 8.0575 10.9030 10.9030 13.1630 13.1630 16.0013 16.0013 17.0569 17.0569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2802 0.2976 ( 1501 PWs) bands (ev): -12.9006 -12.9006 -7.7900 -7.7900 0.1311 0.1311 1.2265 1.2265 1.8214 1.8214 2.7051 2.7051 3.1093 3.1093 3.2331 3.2331 4.7986 4.7986 5.1108 5.1108 6.0794 6.0794 7.7899 7.7899 10.6205 10.6205 12.1072 12.1072 14.6033 14.6033 17.3808 17.3808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2802-0.6271 ( 1501 PWs) bands (ev): -12.7464 -12.7464 -8.1782 -8.1782 0.2277 0.2277 1.2325 1.2325 1.7525 1.7525 2.6200 2.6200 3.2083 3.2083 3.7838 3.7838 4.9715 4.9715 5.2944 5.2944 6.2648 6.2648 7.6747 7.6747 10.4013 10.4013 11.9320 11.9320 13.5195 13.5195 16.9742 16.9742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2802-0.4950 ( 1500 PWs) bands (ev): -12.7599 -12.7599 -8.1067 -8.1067 0.1113 0.1113 1.1990 1.1990 1.5876 1.5876 2.6090 2.6090 3.2368 3.2368 4.0368 4.0368 4.7665 4.7665 5.1700 5.1700 5.9934 5.9934 7.7810 7.7810 11.2284 11.2284 12.7677 12.7677 12.9572 12.9572 16.1079 16.1079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2802-0.3629 ( 1498 PWs) bands (ev): -12.9268 -12.9268 -7.6170 -7.6170 0.0025 0.0025 1.1386 1.1386 1.4844 1.4844 2.6197 2.6197 2.9438 2.9438 3.2733 3.2733 4.0525 4.0525 5.1789 5.1789 6.6050 6.6050 8.0954 8.0954 11.4668 11.4668 13.3932 13.3932 14.4296 14.4296 15.5216 15.5216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2802-0.2308 ( 1502 PWs) bands (ev): -13.1222 -13.1222 -6.9640 -6.9640 0.1163 0.1163 1.0330 1.0330 1.3614 1.3614 1.5362 1.5362 2.7353 2.7353 3.0992 3.0992 3.8154 3.8154 5.1180 5.1180 7.2096 7.2096 8.4057 8.4057 10.8956 10.8956 14.5057 14.5057 14.8913 14.8913 16.8899 16.8899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4077-0.1317 ( 1496 PWs) bands (ev): -13.1736 -13.1736 -6.6066 -6.6066 0.3351 0.3351 0.4888 0.4888 1.1229 1.1229 1.3338 1.3338 2.6848 2.6848 3.0671 3.0671 3.8443 3.8443 5.3466 5.3466 7.1819 7.1819 8.3600 8.3600 11.3191 11.3191 13.7256 13.7256 14.8999 14.8999 18.6826 18.6826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4077 0.0004 ( 1497 PWs) bands (ev): -13.1307 -13.1307 -6.8024 -6.8024 -0.0692 -0.0692 0.9081 0.9081 1.2162 1.2162 1.7777 1.7777 2.7182 2.7182 3.1295 3.1295 3.8159 3.8159 5.3529 5.3529 6.9003 6.9003 8.1272 8.1272 11.3847 11.3847 14.0261 14.0261 14.5886 14.5886 18.5015 18.5015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4077 0.1326 ( 1496 PWs) bands (ev): -12.9982 -12.9982 -7.3154 -7.3154 -0.1046 -0.1046 1.1093 1.1093 1.3936 1.3936 2.4224 2.4224 3.0203 3.0203 3.4667 3.4667 3.9229 3.9229 5.1789 5.1789 6.2995 6.2995 7.8877 7.8877 11.6905 11.6905 13.1642 13.1642 15.0013 15.0013 16.5674 16.5674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4077 0.2647 ( 1498 PWs) bands (ev): -12.8393 -12.8393 -7.8274 -7.8274 0.0713 0.0713 1.2079 1.2079 1.6907 1.6907 2.5958 2.5958 3.2017 3.2017 3.4283 3.4283 4.7731 4.7731 5.0963 5.0963 5.9329 5.9329 7.8243 7.8243 11.6122 11.6122 12.1813 12.1813 14.3906 14.3906 16.1456 16.1456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4077-0.6601 ( 1499 PWs) bands (ev): -12.7558 -12.7558 -8.0580 -8.0580 0.1489 0.1489 1.2466 1.2466 1.9013 1.9013 2.7711 2.7711 3.0736 3.0736 3.3626 3.3626 4.7620 4.7620 5.3047 5.3047 6.1778 6.1778 7.8952 7.8952 10.9010 10.9010 12.5503 12.5503 13.3252 13.3252 16.1941 16.1941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4077-0.5280 ( 1498 PWs) bands (ev): -12.8143 -12.8143 -7.8818 -7.8818 0.0342 0.0342 1.2324 1.2324 1.7011 1.7011 2.7328 2.7328 3.0463 3.0463 3.6509 3.6509 4.7077 4.7077 5.1426 5.1426 5.7451 5.7451 8.0331 8.0331 11.6088 11.6088 12.7691 12.7691 13.5107 13.5107 15.4075 15.4075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4077-0.3959 ( 1498 PWs) bands (ev): -12.9665 -12.9665 -7.3957 -7.3957 -0.1354 -0.1354 1.1735 1.1735 1.4001 1.4001 2.5798 2.5798 2.9712 2.9712 3.5222 3.5222 3.9544 3.9544 5.0258 5.0258 6.1760 6.1760 8.2331 8.2331 12.1353 12.1353 13.1740 13.1740 14.2962 14.2962 15.3877 15.3877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4077-0.2638 ( 1501 PWs) bands (ev): -13.1102 -13.1102 -6.8643 -6.8643 -0.0864 -0.0864 1.0425 1.0425 1.1926 1.1926 1.7872 1.7872 2.7365 2.7365 3.0919 3.0919 3.8721 3.8721 5.2278 5.2278 6.8463 6.8463 8.3931 8.3931 11.6557 11.6557 13.7332 13.7332 14.4719 14.4719 17.3085 17.3085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4849 0.0987 ( 1497 PWs) bands (ev): -13.1914 -13.1914 -6.5128 -6.5128 0.1350 0.1350 0.5787 0.5787 1.1137 1.1137 1.4277 1.4277 2.7361 2.7361 3.0344 3.0344 3.7899 3.7899 5.4117 5.4117 7.1831 7.1831 8.3725 8.3725 11.4578 11.4578 13.0954 13.0954 14.8363 14.8363 18.7517 18.7517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4849 0.2308 ( 1496 PWs) bands (ev): -13.0926 -13.0926 -6.9032 -6.9032 0.1150 0.1150 0.8876 0.8876 1.2982 1.2982 1.5075 1.5075 2.6790 2.6790 3.1054 3.1054 3.8579 3.8579 5.6387 5.6387 7.1227 7.1227 8.0386 8.0386 11.5920 11.5920 13.2374 13.2374 14.5394 14.5394 18.0738 18.0738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4849 0.3629 ( 1497 PWs) bands (ev): -12.9159 -12.9159 -7.5153 -7.5153 -0.0026 -0.0026 1.0783 1.0783 1.3627 1.3627 2.3989 2.3989 2.9771 2.9771 3.3836 3.3836 3.9774 3.9774 5.5820 5.5820 6.5537 6.5537 7.7566 7.7566 12.0396 12.0396 13.2372 13.2372 14.0531 14.0531 16.0299 16.0299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4849 0.4950 ( 1501 PWs) bands (ev): -12.7540 -12.7540 -8.0029 -8.0029 0.1309 0.1309 1.1738 1.1738 1.4872 1.4872 2.4543 2.4543 3.2650 3.2650 4.0177 4.0177 4.6176 4.6176 5.2270 5.2270 5.9805 5.9805 7.8007 7.8007 11.7445 11.7445 12.7704 12.7704 13.8462 13.8462 15.1744 15.1744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4849-0.4297 ( 1499 PWs) bands (ev): -12.7235 -12.7235 -8.1106 -8.1106 0.2451 0.2451 1.2125 1.2125 1.7025 1.7025 2.4852 2.4852 3.3021 3.3021 3.7520 3.7520 4.7037 4.7037 5.1943 5.1943 6.2057 6.2057 8.0200 8.0200 10.9000 10.9000 12.6843 12.6843 13.4075 13.4075 15.7631 15.7631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4849-0.2976 ( 1495 PWs) bands (ev): -12.8521 -12.8521 -7.7758 -7.7758 0.1085 0.1085 1.2292 1.2292 1.7756 1.7756 2.5842 2.5842 3.1033 3.1033 3.4687 3.4687 4.4410 4.4410 5.2271 5.2271 5.8726 5.8726 8.2589 8.2589 11.3821 11.3821 12.3146 12.3146 14.2602 14.2602 15.4726 15.4726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4849-0.1655 ( 1496 PWs) bands (ev): -13.0392 -13.0392 -7.1718 -7.1718 -0.1842 -0.1842 1.1704 1.1704 1.5077 1.5077 2.6119 2.6119 2.8459 2.8459 3.5498 3.5498 3.9174 3.9174 4.6648 4.6648 6.2195 6.2195 8.4340 8.4340 11.8171 11.8171 12.9469 12.9469 14.3502 14.3502 16.0340 16.0340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4849-0.0334 ( 1499 PWs) bands (ev): -13.1716 -13.1716 -6.6285 -6.6285 -0.2969 -0.2969 0.9950 0.9950 1.2272 1.2272 2.0226 2.0226 2.8030 2.8030 3.1097 3.1097 3.7111 3.7111 5.0400 5.0400 6.7580 6.7580 8.5020 8.5020 11.6444 11.6444 13.3528 13.3528 14.3635 14.3635 17.7951 17.7951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3574 0.0658 ( 1492 PWs) bands (ev): -13.2818 -13.2818 -6.2793 -6.2793 -0.2179 -0.2179 0.7696 0.7696 1.2067 1.2067 1.6303 1.6303 2.7779 2.7779 3.0743 3.0743 3.5843 3.5843 5.0509 5.0509 7.2531 7.2531 8.5151 8.5151 10.8406 10.8406 13.8265 13.8265 14.7068 14.7068 18.8361 18.8361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3574 0.1979 ( 1498 PWs) bands (ev): -13.1453 -13.1453 -6.8332 -6.8332 0.2704 0.2704 0.7888 0.7888 1.3075 1.3075 1.5260 1.5260 2.8041 2.8041 3.0903 3.0903 3.6713 3.6713 5.4767 5.4767 7.3794 7.3794 8.2015 8.2015 10.8293 10.8293 13.7921 13.7921 14.4951 14.4951 17.6047 17.6047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3574 0.3300 ( 1492 PWs) bands (ev): -12.9081 -12.9081 -7.6189 -7.6189 0.0919 0.0919 1.0608 1.0608 1.5592 1.5592 2.4763 2.4763 2.8586 2.8586 3.2288 3.2288 3.8695 3.8695 5.6701 5.6701 7.0542 7.0542 7.7666 7.7666 11.2855 11.2855 13.5422 13.5422 14.1051 14.1051 15.4845 15.4845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3574 0.4621 ( 1495 PWs) bands (ev): -12.6931 -12.6931 -8.2078 -8.2078 0.1230 0.1230 1.1488 1.1488 1.6304 1.6304 2.5513 2.5513 3.2650 3.2650 4.0721 4.0721 4.3868 4.3868 5.4018 5.4018 6.5220 6.5220 7.6690 7.6690 11.4106 11.4106 12.8309 12.8309 13.3794 13.3794 15.0670 15.0670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3574-0.4626 ( 1502 PWs) bands (ev): -12.6659 -12.6659 -8.3034 -8.3034 0.3020 0.3020 1.1730 1.1730 1.6440 1.6440 2.4743 2.4743 3.2641 3.2641 4.3204 4.3204 4.8300 4.8300 5.0331 5.0331 6.3990 6.3990 7.9449 7.9449 10.5731 10.5731 12.2153 12.2153 13.6110 13.6110 15.8780 15.8780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3574-0.3305 ( 1499 PWs) bands (ev): -12.8542 -12.8542 -7.8526 -7.8526 0.3365 0.3365 1.1670 1.1670 1.6129 1.6129 2.4725 2.4725 3.1805 3.1805 3.7024 3.7024 4.3924 4.3924 5.2446 5.2446 6.1204 6.1204 8.3141 8.3141 10.4946 10.4946 12.2441 12.2441 14.6705 14.6705 16.1163 16.1163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3574-0.1984 ( 1500 PWs) bands (ev): -13.1023 -13.1023 -7.0856 -7.0856 -0.0344 -0.0344 1.1658 1.1658 1.5293 1.5293 2.4651 2.4651 3.0228 3.0228 3.2802 3.2802 4.0291 4.0291 4.4958 4.4958 6.4091 6.4091 8.5534 8.5534 10.7810 10.7810 13.1426 13.1426 15.0916 15.0916 16.4826 16.4826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3574-0.0663 ( 1496 PWs) bands (ev): -13.2663 -13.2663 -6.3957 -6.3957 -0.4304 -0.4304 1.0503 1.0503 1.3375 1.3375 2.1873 2.1873 2.7599 2.7599 3.1903 3.1903 3.5342 3.5342 4.6184 4.6184 6.8467 6.8467 8.6238 8.6238 10.9523 10.9523 13.9011 13.9011 14.5726 14.5726 18.0665 18.0665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2299 0.0329 ( 1492 PWs) bands (ev): -13.3877 -13.3877 -6.0392 -6.0392 -0.5377 -0.5377 0.9242 0.9242 1.2678 1.2678 2.0533 2.0533 2.7628 2.7628 3.0966 3.0966 3.4989 3.4989 4.5122 4.5122 6.9994 6.9994 8.6845 8.6845 10.4986 10.4986 14.3772 14.3772 15.3951 15.3951 18.7174 18.7174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2299 0.1650 ( 1489 PWs) bands (ev): -13.2537 -13.2537 -6.6366 -6.6366 0.1627 0.1627 0.7784 0.7784 1.2831 1.2831 1.8555 1.8555 2.8548 2.8548 3.1502 3.1502 3.6141 3.6141 4.9581 4.9581 7.2207 7.2207 8.4915 8.4915 10.2112 10.2112 14.2860 14.2860 15.1992 15.1992 17.3629 17.3629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2299 0.2971 ( 1495 PWs) bands (ev): -12.9811 -12.9811 -7.5701 -7.5701 0.2106 0.2106 1.1000 1.1000 1.6940 1.6940 2.2319 2.2319 3.0243 3.0243 3.2827 3.2827 3.7743 3.7743 5.4200 5.4200 7.1676 7.1676 8.1173 8.1173 10.2054 10.2054 13.5003 13.5003 14.7511 14.7511 15.7853 15.7853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2299 0.4292 ( 1492 PWs) bands (ev): -12.6961 -12.6961 -8.3185 -8.3185 0.1039 0.1039 1.1567 1.1567 1.8809 1.8809 2.7904 2.7904 3.2103 3.2103 3.7399 3.7399 4.3616 4.3616 5.5407 5.5407 6.9426 6.9426 7.6762 7.6762 10.6881 10.6881 12.2626 12.2626 13.1740 13.1740 16.1415 16.1415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2299-0.4955 ( 1497 PWs) bands (ev): -12.6142 -12.6142 -8.5194 -8.5194 0.1733 0.1733 1.1821 1.1821 1.8985 1.8985 2.6482 2.6482 3.2197 3.2197 4.2753 4.2753 4.9688 4.9688 5.1879 5.1879 6.7776 6.7776 7.7362 7.7362 10.2198 10.2198 11.9260 11.9260 12.8502 12.8502 16.8220 16.8220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2299-0.3634 ( 1498 PWs) bands (ev): -12.8186 -12.8186 -8.0595 -8.0595 0.3558 0.3558 1.1574 1.1574 1.6972 1.6972 2.4720 2.4720 3.1372 3.1372 3.9771 3.9771 4.4923 4.4923 5.3231 5.3231 6.4514 6.4514 8.1644 8.1644 9.7702 9.7702 12.2571 12.2571 14.1420 14.1420 17.1207 17.1207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2299-0.2313 ( 1499 PWs) bands (ev): -13.1222 -13.1222 -7.1858 -7.1858 0.2570 0.2570 1.0439 1.0439 1.4355 1.4355 2.4246 2.4246 3.0015 3.0015 3.4328 3.4328 4.0377 4.0377 4.6274 4.6274 6.5964 6.5964 8.4958 8.4958 9.9599 9.9599 13.2931 13.2931 15.6358 15.6358 16.8615 16.8615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2299-0.0992 ( 1487 PWs) bands (ev): -13.3393 -13.3393 -6.3115 -6.3115 -0.3912 -0.3912 1.0364 1.0364 1.3318 1.3318 2.3629 2.3629 2.9063 2.9063 3.1416 3.1416 3.4828 3.4828 4.3405 4.3405 6.7865 6.7865 8.6654 8.6654 10.4235 10.4235 14.0383 14.0383 15.7742 15.7742 17.9516 17.9516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1024 0.0000 ( 1497 PWs) bands (ev): -13.4492 -13.4492 -5.9375 -5.9375 -0.6850 -0.6850 0.9389 0.9389 1.2755 1.2755 2.3609 2.3609 2.9970 2.9970 3.1361 3.1361 3.3308 3.3308 4.2632 4.2632 6.5397 6.5397 8.7995 8.7995 10.3914 10.3914 14.3343 14.3343 16.7527 16.7527 18.7277 18.7277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1024 0.1321 ( 1495 PWs) bands (ev): -13.3516 -13.3516 -6.4242 -6.4242 -0.1667 -0.1667 0.8784 0.8784 1.2996 1.2996 2.2762 2.2762 2.9604 2.9604 3.2146 3.2146 3.6406 3.6406 4.4379 4.4379 6.6532 6.6532 8.6531 8.6531 10.1032 10.1032 14.1426 14.1426 16.5435 16.5435 17.7475 17.7475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1024 0.2642 ( 1487 PWs) bands (ev): -13.0872 -13.0872 -7.4038 -7.4038 0.3477 0.3477 1.0435 1.0435 1.4835 1.4835 2.3036 2.3036 3.1181 3.1181 3.4303 3.4303 4.0020 4.0020 4.9703 4.9703 6.8659 6.8659 8.3153 8.3153 9.5810 9.5810 13.4106 13.4106 14.9736 14.9736 17.2975 17.2975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1024 0.3963 ( 1496 PWs) bands (ev): -12.7630 -12.7630 -8.2752 -8.2752 0.1952 0.1952 1.1469 1.1469 1.9452 1.9452 2.6439 2.6439 3.1999 3.1999 3.8574 3.8574 4.5463 4.5463 5.4761 5.4761 6.8525 6.8525 7.8877 7.8877 9.6748 9.6748 12.1133 12.1133 13.2774 13.2774 17.4473 17.4473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1024-0.5284 ( 1498 PWs) bands (ev): -12.6009 -12.6009 -8.6337 -8.6337 0.1120 0.1120 1.1489 1.1489 2.0342 2.0342 2.8685 2.8685 3.2733 3.2733 4.0231 4.0231 5.1166 5.1166 5.4107 5.4107 6.9489 6.9489 7.5891 7.5891 10.0776 10.0776 11.3680 11.3680 12.4420 12.4420 17.5573 17.5573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1024-0.3963 ( 1496 PWs) bands (ev): -12.7630 -12.7630 -8.2752 -8.2752 0.1952 0.1952 1.1469 1.1469 1.9452 1.9452 2.6439 2.6439 3.1999 3.1999 3.8574 3.8574 4.5463 4.5463 5.4761 5.4761 6.8525 6.8525 7.8877 7.8877 9.6748 9.6748 12.1133 12.1133 13.2774 13.2774 17.4473 17.4473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1024-0.2642 ( 1487 PWs) bands (ev): -13.0872 -13.0872 -7.4038 -7.4038 0.3477 0.3477 1.0435 1.0435 1.4835 1.4835 2.3036 2.3036 3.1181 3.1181 3.4303 3.4303 4.0020 4.0020 4.9703 4.9703 6.8659 6.8659 8.3153 8.3153 9.5810 9.5810 13.4106 13.4106 14.9736 14.9736 17.2975 17.2975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1024-0.1321 ( 1495 PWs) bands (ev): -13.3516 -13.3516 -6.4242 -6.4242 -0.1667 -0.1667 0.8784 0.8784 1.2996 1.2996 2.2762 2.2762 2.9604 2.9604 3.2146 3.2146 3.6406 3.6406 4.4379 4.4379 6.6532 6.6532 8.6531 8.6531 10.1032 10.1032 14.1426 14.1426 16.5435 16.5435 17.7475 17.7475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0503-0.0658 ( 1493 PWs) bands (ev): -13.3288 -13.3288 -6.2789 -6.2789 -0.2645 -0.2645 0.7633 0.7633 1.2455 1.2455 1.7443 1.7443 2.7800 2.7800 3.1076 3.1076 3.5706 3.5706 4.9385 4.9385 7.0457 7.0457 8.6087 8.6087 10.4085 10.4085 14.5514 14.5514 15.3447 15.3447 18.8586 18.8586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0503 0.0663 ( 1489 PWs) bands (ev): -13.3165 -13.3165 -6.3864 -6.3864 -0.4555 -0.4555 1.0194 1.0194 1.3748 1.3748 2.2522 2.2522 2.7813 2.7813 3.1894 3.1894 3.5856 3.5856 4.6257 4.6257 6.5944 6.5944 8.5669 8.5669 10.5282 10.5282 14.0768 14.0768 15.8992 15.8992 18.2507 18.2507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0503 0.1984 ( 1493 PWs) bands (ev): -13.1490 -13.1490 -7.0952 -7.0952 -0.0305 -0.0305 1.1441 1.1441 1.5516 1.5516 2.4992 2.4992 3.0471 3.0471 3.2679 3.2679 4.1376 4.1376 4.5519 4.5519 6.3026 6.3026 8.3636 8.3636 10.2703 10.2703 13.1937 13.1937 15.9359 15.9359 17.1564 17.1564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0503 0.3305 ( 1496 PWs) bands (ev): -12.8905 -12.8905 -7.8896 -7.8896 0.3321 0.3321 1.1709 1.1709 1.6375 1.6375 2.4908 2.4908 3.2017 3.2017 3.7419 3.7419 4.5859 4.5859 5.2072 5.2072 6.2203 6.2203 8.1252 8.1252 9.8515 9.8515 12.1729 12.1729 14.4870 14.4870 17.4573 17.4573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0503-0.5942 ( 1494 PWs) bands (ev): -12.6890 -12.6890 -8.3657 -8.3657 0.3001 0.3001 1.1626 1.1626 1.6939 1.6939 2.5170 2.5170 3.2738 3.2738 4.3603 4.3603 4.9799 4.9799 5.1428 5.1428 6.4627 6.4627 7.8499 7.8499 9.9816 9.9816 11.8772 11.8772 13.2832 13.2832 16.8597 16.8597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0503-0.4621 ( 1498 PWs) bands (ev): -12.7118 -12.7118 -8.2795 -8.2795 0.1388 0.1388 1.1256 1.1256 1.7138 1.7138 2.6053 2.6053 3.2965 3.2965 4.1081 4.1081 4.3985 4.3985 5.4109 5.4109 6.5947 6.5947 7.7363 7.7363 10.9313 10.9313 12.3897 12.3897 12.9602 12.9602 16.0149 16.0149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0503-0.3300 ( 1496 PWs) bands (ev): -12.9349 -12.9349 -7.6782 -7.6782 0.1123 0.1123 1.0688 1.0688 1.6449 1.6449 2.5707 2.5707 2.8373 2.8373 3.2441 3.2441 3.8521 3.8521 5.4577 5.4577 7.1339 7.1339 8.0057 8.0057 10.7098 10.7098 13.4631 13.4631 14.4213 14.4213 15.5339 15.5339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0503-0.1979 ( 1493 PWs) bands (ev): -13.1837 -13.1837 -6.8647 -6.8647 0.2547 0.2547 0.8294 0.8294 1.3061 1.3061 1.6414 1.6414 2.8304 2.8304 3.0986 3.0986 3.6497 3.6497 5.2518 5.2518 7.3736 7.3736 8.4017 8.4017 10.2936 10.2936 14.4335 14.4335 15.0380 15.0380 16.9943 16.9943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1778-0.0987 ( 1495 PWs) bands (ev): -13.2409 -13.2409 -6.5098 -6.5098 0.1164 0.1164 0.5648 0.5648 1.1973 1.1973 1.5468 1.5468 2.7629 2.7629 3.0502 3.0502 3.7123 3.7123 5.0218 5.0218 7.2056 7.2056 8.5088 8.5088 10.6888 10.6888 14.7362 14.7362 15.1197 15.1197 18.8435 18.8435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1778 0.0334 ( 1486 PWs) bands (ev): -13.2341 -13.2341 -6.5859 -6.5859 -0.3033 -0.3033 0.9467 0.9467 1.3291 1.3291 2.0562 2.0562 2.8070 2.8070 3.1128 3.1128 3.6671 3.6671 4.9108 4.9108 6.6779 6.6779 8.3562 8.3562 10.8427 10.8427 14.2156 14.2156 15.6527 15.6527 18.5775 18.5775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1778 0.1655 ( 1496 PWs) bands (ev): -13.1023 -13.1023 -7.1418 -7.1418 -0.1558 -0.1558 1.1485 1.1485 1.5818 1.5818 2.6372 2.6372 2.8891 2.8891 3.2081 3.2081 4.0805 4.0805 4.8233 4.8233 6.1779 6.1779 8.0575 8.0575 10.9030 10.9030 13.1630 13.1630 16.0013 16.0013 17.0569 17.0569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1778 0.2976 ( 1501 PWs) bands (ev): -12.9006 -12.9006 -7.7900 -7.7900 0.1311 0.1311 1.2265 1.2265 1.8214 1.8214 2.7051 2.7051 3.1093 3.1093 3.2331 3.2331 4.7986 4.7986 5.1108 5.1108 6.0794 6.0794 7.7899 7.7899 10.6205 10.6205 12.1072 12.1072 14.6033 14.6033 17.3808 17.3808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1778-0.6271 ( 1501 PWs) bands (ev): -12.7464 -12.7464 -8.1782 -8.1782 0.2277 0.2277 1.2325 1.2325 1.7525 1.7525 2.6200 2.6200 3.2083 3.2083 3.7838 3.7838 4.9715 4.9715 5.2944 5.2944 6.2648 6.2648 7.6747 7.6747 10.4013 10.4013 11.9320 11.9320 13.5195 13.5195 16.9742 16.9742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1778-0.4950 ( 1500 PWs) bands (ev): -12.7599 -12.7599 -8.1067 -8.1067 0.1113 0.1113 1.1990 1.1990 1.5876 1.5876 2.6090 2.6090 3.2368 3.2368 4.0368 4.0368 4.7665 4.7665 5.1700 5.1700 5.9934 5.9934 7.7810 7.7810 11.2284 11.2284 12.7677 12.7677 12.9572 12.9572 16.1079 16.1079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1778-0.3629 ( 1498 PWs) bands (ev): -12.9268 -12.9268 -7.6170 -7.6170 0.0025 0.0025 1.1386 1.1386 1.4844 1.4844 2.6197 2.6197 2.9438 2.9438 3.2733 3.2733 4.0525 4.0525 5.1789 5.1789 6.6050 6.6050 8.0954 8.0954 11.4668 11.4668 13.3932 13.3932 14.4296 14.4296 15.5216 15.5216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1778-0.2308 ( 1502 PWs) bands (ev): -13.1222 -13.1222 -6.9640 -6.9640 0.1163 0.1163 1.0330 1.0330 1.3614 1.3614 1.5362 1.5362 2.7353 2.7353 3.0992 3.0992 3.8154 3.8154 5.1180 5.1180 7.2096 7.2096 8.4057 8.4057 10.8956 10.8956 14.5057 14.5057 14.8913 14.8913 16.8899 16.8899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3053-0.1317 ( 1496 PWs) bands (ev): -13.1762 -13.1762 -6.6042 -6.6042 0.3449 0.3449 0.4887 0.4887 1.1996 1.1996 1.3827 1.3827 2.7171 2.7171 3.0489 3.0489 3.8778 3.8778 4.9138 4.9138 7.1948 7.1948 8.4514 8.4514 11.1834 11.1834 14.7816 14.7816 14.8837 14.8837 17.9662 17.9662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3053 0.0004 ( 1500 PWs) bands (ev): -13.1372 -13.1372 -6.7894 -6.7894 -0.0502 -0.0502 0.9046 0.9046 1.2772 1.2772 1.8012 1.8012 2.7426 2.7426 3.1163 3.1163 3.8481 3.8481 5.0141 5.0141 6.8981 6.8981 8.1325 8.1325 11.2579 11.2579 14.3914 14.3914 15.2300 15.2300 18.4191 18.4191 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3053 0.1326 ( 1491 PWs) bands (ev): -13.0060 -13.0060 -7.3027 -7.3027 -0.0854 -0.0854 1.1205 1.1205 1.4506 1.4506 2.4206 2.4206 3.0048 3.0048 3.4121 3.4121 3.9831 3.9831 5.0859 5.0859 6.3081 6.3081 7.6912 7.6912 11.5501 11.5501 13.2303 13.2303 15.7273 15.7273 16.8704 16.8704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3053 0.2647 ( 1494 PWs) bands (ev): -12.8445 -12.8445 -7.8234 -7.8234 0.0910 0.0910 1.2115 1.2115 1.7315 1.7315 2.6096 2.6096 3.1307 3.1307 3.4225 3.4225 4.8834 4.8834 5.0839 5.0839 6.0879 6.0879 7.3913 7.3913 11.5676 11.5676 12.0852 12.0852 14.4205 14.4205 16.9168 16.9168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3053-0.6601 ( 1492 PWs) bands (ev): -12.7554 -12.7554 -8.0664 -8.0664 0.1602 0.1602 1.2541 1.2541 1.9320 1.9320 2.7591 2.7591 3.0433 3.0433 3.3625 3.3625 4.9376 4.9376 5.3951 5.3951 6.2369 6.2369 7.4255 7.4255 10.9258 10.9258 12.3081 12.3081 13.2864 13.2864 16.8336 16.8336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3053-0.5280 ( 1488 PWs) bands (ev): -12.8092 -12.8092 -7.9001 -7.9001 0.0347 0.0347 1.2572 1.2572 1.7449 1.7449 2.7626 2.7626 3.0174 3.0174 3.6617 3.6617 4.7842 4.7842 5.1621 5.1621 5.7541 5.7541 7.7536 7.7536 11.5941 11.5941 12.7118 12.7118 13.2530 13.2530 16.1187 16.1187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3053-0.3959 ( 1499 PWs) bands (ev): -12.9612 -12.9612 -7.4161 -7.4161 -0.1399 -0.1399 1.2269 1.2269 1.4776 1.4776 2.6676 2.6676 2.9179 2.9179 3.4121 3.4121 4.1142 4.1142 4.8115 4.8115 6.1516 6.1516 8.1791 8.1791 12.0252 12.0252 13.2077 13.2077 14.6717 14.6717 15.5762 15.5762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3053-0.2638 ( 1494 PWs) bands (ev): -13.1083 -13.1083 -6.8766 -6.8766 -0.0966 -0.0966 1.1845 1.1845 1.2439 1.2439 1.7523 1.7523 2.7546 2.7546 3.0683 3.0683 3.9432 3.9432 4.8376 4.8376 6.8445 6.8445 8.4685 8.4685 11.5247 11.5247 14.4137 14.4137 14.7742 14.7742 17.0311 17.0311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4328-0.1646 ( 1495 PWs) bands (ev): -13.1759 -13.1759 -6.5091 -6.5091 0.0970 0.0970 0.6519 0.6519 1.2733 1.2733 1.4315 1.4315 2.7822 2.7822 2.9824 2.9824 3.8991 3.8991 4.8121 4.8121 7.1114 7.1114 8.4857 8.4857 11.3976 11.3976 14.1541 14.1541 14.8331 14.8331 17.6460 17.6460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4328-0.0325 ( 1497 PWs) bands (ev): -13.0849 -13.0849 -6.8771 -6.8771 0.1367 0.1367 0.8915 0.8915 1.3336 1.3336 1.5715 1.5715 2.7114 2.7114 3.0850 3.0850 3.9793 3.9793 5.0698 5.0698 7.1066 7.1066 8.0312 8.0312 11.4196 11.4196 14.4113 14.4113 14.5937 14.5937 17.9000 17.9000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4328 0.0996 ( 1494 PWs) bands (ev): -12.9141 -12.9141 -7.4798 -7.4798 0.0115 0.0115 1.1178 1.1178 1.4028 1.4028 2.3703 2.3703 2.9504 2.9504 3.3745 3.3745 4.1355 4.1355 5.3047 5.3047 6.5943 6.5943 7.4257 7.4257 11.8258 11.8258 13.3865 13.3865 15.0717 15.0717 16.5470 16.5470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4328 0.2317 ( 1488 PWs) bands (ev): -12.7518 -12.7518 -7.9733 -7.9733 0.1547 0.1547 1.1661 1.1661 1.5142 1.5142 2.4743 2.4743 3.1837 3.1837 4.0982 4.0982 4.6208 4.6208 5.3026 5.3026 6.1673 6.1673 7.1096 7.1096 11.8925 11.8925 12.4452 12.4452 14.0758 14.0758 16.1807 16.1807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4328-0.6930 ( 1488 PWs) bands (ev): -12.7130 -12.7130 -8.0990 -8.0990 0.2737 0.2737 1.1909 1.1909 1.7178 1.7178 2.4949 2.4949 3.1712 3.1712 3.8590 3.8590 4.9269 4.9269 5.3012 5.3012 6.2802 6.2802 7.2954 7.2954 11.0558 11.0558 12.7471 12.7471 13.0248 13.0248 16.3688 16.3688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4328-0.5609 ( 1490 PWs) bands (ev): -12.8322 -12.8322 -7.7846 -7.7846 0.1171 0.1171 1.2392 1.2392 1.8410 1.8410 2.5405 2.5405 3.0492 3.0492 3.5725 3.5725 4.5576 4.5576 5.2771 5.2771 5.8803 5.8803 7.7530 7.7530 11.5600 11.5600 12.2977 12.2977 13.8882 13.8882 15.8322 15.8322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4328-0.4288 ( 1488 PWs) bands (ev): -13.0152 -13.0152 -7.1926 -7.1926 -0.1920 -0.1920 1.2330 1.2330 1.6328 1.6328 2.6386 2.6386 2.8212 2.8212 3.5276 3.5276 3.9852 3.9852 4.5326 4.5326 6.1199 6.1199 8.2467 8.2467 11.9762 11.9762 12.9621 12.9621 14.7416 14.7416 15.6812 15.6812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4328-0.2967 ( 1497 PWs) bands (ev): -13.1498 -13.1498 -6.6459 -6.6459 -0.3131 -0.3131 1.1263 1.1263 1.3554 1.3554 2.0275 2.0275 2.7833 2.7833 3.0667 3.0667 3.8294 3.8294 4.6188 4.6188 6.6264 6.6264 8.5554 8.5554 11.7051 11.7051 14.0335 14.0335 14.4621 14.4621 17.2457 17.2457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4597 0.0658 ( 1494 PWs) bands (ev): -13.2393 -13.2393 -6.2747 -6.2747 -0.2286 -0.2286 0.8309 0.8309 1.2967 1.2967 1.6550 1.6550 2.7974 2.7974 3.0328 3.0328 3.6627 3.6627 4.7140 4.7140 7.0788 7.0788 8.5806 8.5806 11.2251 11.2251 13.7638 13.7638 14.6563 14.6563 17.9597 17.9597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4597 0.1979 ( 1496 PWs) bands (ev): -13.1111 -13.1111 -6.8005 -6.8005 0.2524 0.2524 0.7790 0.7790 1.3706 1.3706 1.5664 1.5664 2.8388 2.8388 3.0595 3.0595 3.8079 3.8079 5.0991 5.0991 7.2648 7.2648 8.1163 8.1163 11.1387 11.1387 13.9496 13.9496 14.4797 14.4797 17.8825 17.8825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4597 0.3300 ( 1489 PWs) bands (ev): -12.8838 -12.8838 -7.5654 -7.5654 0.0598 0.0598 1.1087 1.1087 1.5607 1.5607 2.4224 2.4224 2.8829 2.8829 3.2164 3.2164 4.0756 4.0756 5.4773 5.4773 6.9587 6.9587 7.4182 7.4182 11.5275 11.5275 13.5171 13.5171 14.4380 14.4380 16.1490 16.1490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4597 0.4621 ( 1491 PWs) bands (ev): -12.6745 -12.6745 -8.1482 -8.1482 0.0964 0.0964 1.1725 1.1725 1.6064 1.6064 2.5598 2.5598 3.2540 3.2540 4.0319 4.0319 4.5700 4.5700 5.5157 5.5157 6.4365 6.4365 7.0502 7.0502 11.7294 11.7294 12.7144 12.7144 13.7599 13.7599 15.5031 15.5031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4597-0.4626 ( 1494 PWs) bands (ev): -12.6417 -12.6417 -8.2563 -8.2563 0.3001 0.3001 1.1776 1.1776 1.5820 1.5820 2.4916 2.4916 3.2519 3.2519 4.3779 4.3779 4.9503 4.9503 5.1248 5.1248 6.3792 6.3792 7.3110 7.3110 10.9307 10.9307 12.3792 12.3792 13.4722 13.4722 15.9824 15.9824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4597-0.3305 ( 1489 PWs) bands (ev): -12.8178 -12.8178 -7.8292 -7.8292 0.3576 0.3576 1.1403 1.1403 1.5963 1.5963 2.4756 2.4756 3.1089 3.1089 3.8652 3.8652 4.4197 4.4197 5.3001 5.3001 6.1218 6.1218 7.8163 7.8163 10.9101 10.9101 12.2503 12.2503 14.4481 14.4481 15.7578 15.7578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4597-0.1984 ( 1494 PWs) bands (ev): -13.0576 -13.0576 -7.0845 -7.0845 -0.0354 -0.0354 1.1864 1.1864 1.6113 1.6113 2.4343 2.4343 2.9863 2.9863 3.4182 3.4182 3.9405 3.9405 4.4791 4.4791 6.3557 6.3557 8.3159 8.3159 11.2079 11.2079 13.0766 13.0766 14.7315 14.7315 16.1194 16.1194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4597-0.0663 ( 1498 PWs) bands (ev): -13.2197 -13.2197 -6.4051 -6.4051 -0.4325 -0.4325 1.1395 1.1395 1.4320 1.4320 2.2428 2.2428 2.6697 2.6697 3.2338 3.2338 3.5103 3.5103 4.4437 4.4437 6.6872 6.6872 8.6286 8.6286 11.3812 11.3812 13.7790 13.7790 14.3474 14.3474 17.5009 17.5009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3322 0.0329 ( 1496 PWs) bands (ev): -13.3259 -13.3259 -6.0343 -6.0343 -0.5049 -0.5049 0.9855 0.9855 1.3163 1.3163 2.0027 2.0027 2.7311 2.7311 3.0512 3.0512 3.4404 3.4404 4.4466 4.4466 7.1188 7.1188 8.6664 8.6664 10.9457 10.9457 14.0312 14.0312 14.5336 14.5336 18.1400 18.1400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3322 0.1650 ( 1495 PWs) bands (ev): -13.1979 -13.1979 -6.6060 -6.6060 0.1722 0.1722 0.7735 0.7735 1.3233 1.3233 1.8082 1.8082 2.8791 2.8791 3.1327 3.1327 3.6074 3.6074 4.8517 4.8517 7.2655 7.2655 8.3626 8.3626 10.7123 10.7123 14.1142 14.1142 14.3991 14.3991 17.7382 17.7382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3322 0.2971 ( 1491 PWs) bands (ev): -12.9357 -12.9357 -7.5122 -7.5122 0.1701 0.1701 1.1320 1.1320 1.6511 1.6511 2.2034 2.2034 3.0242 3.0242 3.3101 3.3101 3.8126 3.8126 5.3793 5.3793 7.0727 7.0727 7.8329 7.8329 10.8013 10.8013 13.5246 13.5246 14.5036 14.5036 15.9471 15.9471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3322 0.4292 ( 1488 PWs) bands (ev): -12.6617 -12.6617 -8.2426 -8.2426 0.0497 0.0497 1.1939 1.1939 1.8313 1.8313 2.8033 2.8033 3.2051 3.2051 3.6734 3.6734 4.4386 4.4386 5.5812 5.5812 6.8217 6.8217 7.2567 7.2567 11.2693 11.2693 12.5228 12.5228 13.6420 13.6420 15.5213 15.5213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3322-0.4955 ( 1494 PWs) bands (ev): -12.5808 -12.5808 -8.4438 -8.4438 0.1253 0.1253 1.2228 1.2228 1.8336 1.8336 2.6715 2.6715 3.2196 3.2196 4.2343 4.2343 4.9308 4.9308 5.2301 5.2301 6.6680 6.6680 7.3604 7.3604 10.8065 10.8065 12.2923 12.2923 13.1798 13.1798 16.0738 16.0738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3322-0.3634 ( 1488 PWs) bands (ev): -12.7738 -12.7738 -8.0033 -8.0033 0.3339 0.3339 1.1906 1.1906 1.6279 1.6279 2.5000 2.5000 3.0984 3.0984 4.0024 4.0024 4.4123 4.4123 5.3473 5.3473 6.3750 6.3750 7.8792 7.8792 10.4461 10.4461 12.3210 12.3210 14.4514 14.4514 16.0248 16.0248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3322-0.2313 ( 1496 PWs) bands (ev): -13.0660 -13.0660 -7.1554 -7.1554 0.2636 0.2636 1.0333 1.0333 1.4634 1.4634 2.4594 2.4594 2.8904 2.8904 3.4779 3.4779 3.9403 3.9403 4.6092 4.6092 6.6356 6.6356 8.3713 8.3713 10.5061 10.5061 13.2658 13.2658 14.9903 14.9903 16.3782 16.3782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3322-0.0992 ( 1500 PWs) bands (ev): -13.2773 -13.2773 -6.3043 -6.3043 -0.3713 -0.3713 1.0807 1.0807 1.4066 1.4066 2.3678 2.3678 2.8146 2.8146 3.1104 3.1104 3.3542 3.3542 4.3362 4.3362 6.8971 6.8971 8.6512 8.6512 10.8839 10.8839 13.9345 13.9345 14.5575 14.5575 17.6942 17.6942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2047 0.0000 ( 1499 PWs) bands (ev): -13.3862 -13.3862 -5.9345 -5.9345 -0.6260 -0.6260 0.9956 0.9956 1.3070 1.3070 2.3093 2.3093 2.7654 2.7654 3.0114 3.0114 3.2925 3.2925 4.2906 4.2906 7.0983 7.0983 8.7041 8.7041 10.7162 10.7162 14.2732 14.2732 14.9548 14.9548 18.3386 18.3386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2047 0.1321 ( 1498 PWs) bands (ev): -13.2915 -13.2915 -6.4043 -6.4043 -0.1314 -0.1314 0.9132 0.9132 1.3326 1.3326 2.2169 2.2169 2.7522 2.7522 3.1822 3.1822 3.5691 3.5691 4.4357 4.4357 7.0738 7.0738 8.5984 8.5984 10.4762 10.4762 14.1131 14.1131 15.0426 15.0426 17.7258 17.7258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2047 0.2642 ( 1493 PWs) bands (ev): -13.0353 -13.0353 -7.3564 -7.3564 0.3353 0.3353 1.0765 1.0765 1.4831 1.4831 2.2652 2.2652 2.9630 2.9630 3.4266 3.4266 3.9142 3.9142 4.9918 4.9918 6.8933 6.8933 8.3191 8.3191 10.1580 10.1580 13.4219 13.4219 15.1106 15.1106 16.1933 16.1933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2047 0.3963 ( 1495 PWs) bands (ev): -12.7231 -12.7231 -8.2042 -8.2042 0.1557 0.1557 1.2191 1.2191 1.8822 1.8822 2.6423 2.6423 3.1073 3.1073 3.8354 3.8354 4.3739 4.3739 5.4996 5.4996 6.6849 6.6849 7.8266 7.8266 10.4283 10.4283 12.3480 12.3480 13.7956 13.7956 16.2875 16.2875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2047-0.5284 ( 1492 PWs) bands (ev): -12.5682 -12.5682 -8.5520 -8.5520 0.0654 0.0654 1.2294 1.2294 1.9662 1.9662 2.9149 2.9149 3.1525 3.1525 3.9835 3.9835 4.9471 4.9471 5.2727 5.2727 6.9011 6.9011 7.4907 7.4907 10.6739 10.6739 12.1689 12.1689 12.6523 12.6523 16.6169 16.6169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2047-0.3963 ( 1495 PWs) bands (ev): -12.7231 -12.7231 -8.2042 -8.2042 0.1557 0.1557 1.2191 1.2191 1.8822 1.8822 2.6423 2.6423 3.1073 3.1073 3.8354 3.8354 4.3739 4.3739 5.4996 5.4996 6.6849 6.6849 7.8266 7.8266 10.4283 10.4283 12.3480 12.3480 13.7956 13.7956 16.2875 16.2875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2047-0.2642 ( 1493 PWs) bands (ev): -13.0353 -13.0353 -7.3564 -7.3564 0.3353 0.3353 1.0765 1.0765 1.4831 1.4831 2.2652 2.2652 2.9630 2.9630 3.4266 3.4266 3.9142 3.9142 4.9918 4.9918 6.8933 6.8933 8.3191 8.3191 10.1580 10.1580 13.4219 13.4219 15.1106 15.1106 16.1933 16.1933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2047-0.1321 ( 1498 PWs) bands (ev): -13.2915 -13.2915 -6.4043 -6.4043 -0.1314 -0.1314 0.9132 0.9132 1.3326 1.3326 2.2169 2.2169 2.7522 2.7522 3.1822 3.1822 3.5691 3.5691 4.4357 4.4357 7.0738 7.0738 8.5984 8.5984 10.4762 10.4762 14.1131 14.1131 15.0426 15.0426 17.7258 17.7258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0772-0.0329 ( 1492 PWs) bands (ev): -13.3877 -13.3877 -6.0392 -6.0392 -0.5377 -0.5377 0.9242 0.9242 1.2678 1.2678 2.0533 2.0533 2.7628 2.7628 3.0966 3.0966 3.4989 3.4989 4.5122 4.5122 6.9994 6.9994 8.6845 8.6845 10.4986 10.4986 14.3772 14.3772 15.3951 15.3951 18.7174 18.7174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0772 0.0992 ( 1487 PWs) bands (ev): -13.3393 -13.3393 -6.3115 -6.3115 -0.3912 -0.3912 1.0364 1.0364 1.3318 1.3318 2.3629 2.3629 2.9063 2.9063 3.1416 3.1416 3.4828 3.4828 4.3405 4.3405 6.7865 6.7865 8.6654 8.6654 10.4235 10.4235 14.0383 14.0383 15.7742 15.7742 17.9516 17.9516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0772 0.2313 ( 1499 PWs) bands (ev): -13.1222 -13.1222 -7.1858 -7.1858 0.2570 0.2570 1.0439 1.0439 1.4355 1.4355 2.4246 2.4246 3.0015 3.0015 3.4328 3.4328 4.0377 4.0377 4.6274 4.6274 6.5964 6.5964 8.4958 8.4958 9.9599 9.9599 13.2931 13.2931 15.6358 15.6358 16.8615 16.8615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0772 0.3634 ( 1498 PWs) bands (ev): -12.8186 -12.8186 -8.0595 -8.0595 0.3558 0.3558 1.1574 1.1574 1.6972 1.6972 2.4720 2.4720 3.1372 3.1372 3.9771 3.9771 4.4923 4.4923 5.3231 5.3231 6.4514 6.4514 8.1644 8.1644 9.7702 9.7702 12.2571 12.2571 14.1420 14.1420 17.1207 17.1207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0772-0.5613 ( 1497 PWs) bands (ev): -12.6142 -12.6142 -8.5194 -8.5194 0.1733 0.1733 1.1821 1.1821 1.8985 1.8985 2.6482 2.6482 3.2197 3.2197 4.2753 4.2753 4.9688 4.9688 5.1879 5.1879 6.7776 6.7776 7.7362 7.7362 10.2198 10.2198 11.9260 11.9260 12.8502 12.8502 16.8220 16.8220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0772-0.4292 ( 1492 PWs) bands (ev): -12.6961 -12.6961 -8.3185 -8.3185 0.1039 0.1039 1.1567 1.1567 1.8809 1.8809 2.7904 2.7904 3.2103 3.2103 3.7399 3.7399 4.3616 4.3616 5.5407 5.5407 6.9426 6.9426 7.6762 7.6762 10.6881 10.6881 12.2626 12.2626 13.1740 13.1740 16.1415 16.1415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0772-0.2971 ( 1495 PWs) bands (ev): -12.9811 -12.9811 -7.5701 -7.5701 0.2106 0.2106 1.1000 1.1000 1.6940 1.6940 2.2319 2.2319 3.0243 3.0243 3.2827 3.2827 3.7743 3.7743 5.4200 5.4200 7.1676 7.1676 8.1173 8.1173 10.2054 10.2054 13.5003 13.5003 14.7511 14.7511 15.7853 15.7853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0772-0.1650 ( 1489 PWs) bands (ev): -13.2537 -13.2537 -6.6366 -6.6366 0.1627 0.1627 0.7784 0.7784 1.2831 1.2831 1.8555 1.8555 2.8548 2.8548 3.1502 3.1502 3.6141 3.6141 4.9581 4.9581 7.2207 7.2207 8.4915 8.4915 10.2112 10.2112 14.2860 14.2860 15.1992 15.1992 17.3629 17.3629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0755-0.0987 ( 1492 PWs) bands (ev): -13.2184 -13.2184 -6.5130 -6.5130 0.1360 0.1360 0.5572 0.5572 1.0960 1.0960 1.4586 1.4586 2.7236 2.7236 3.0656 3.0656 3.7188 3.7188 5.4932 5.4932 7.2379 7.2379 8.3747 8.3747 10.9733 10.9733 13.6350 13.6350 14.8481 14.8481 19.0819 19.0819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0755 0.0334 ( 1495 PWs) bands (ev): -13.2065 -13.2065 -6.6036 -6.6036 -0.2990 -0.2990 0.9252 0.9252 1.2510 1.2510 2.0112 2.0112 2.7987 2.7987 3.1338 3.1338 3.6525 3.6525 5.1469 5.1469 6.8056 6.8056 8.4043 8.4043 11.1043 11.1043 13.9002 13.9002 14.5611 14.5611 18.3521 18.3521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0755 0.1655 ( 1497 PWs) bands (ev): -13.0752 -13.0752 -7.1507 -7.1507 -0.1728 -0.1728 1.1243 1.1243 1.5198 1.5198 2.5937 2.5937 2.8966 2.8966 3.3497 3.3497 4.0207 4.0207 4.7468 4.7468 6.2592 6.2592 8.3672 8.3672 11.2192 11.2192 13.0901 13.0901 15.0441 15.0441 16.5306 16.5306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0755 0.2976 ( 1500 PWs) bands (ev): -12.8804 -12.8804 -7.7782 -7.7782 0.1125 0.1125 1.2117 1.2117 1.7863 1.7863 2.6740 2.6740 3.1057 3.1057 3.3361 3.3361 4.5004 4.5004 5.1840 5.1840 5.9379 5.9379 8.3129 8.3129 10.9410 10.9410 12.1842 12.1842 14.6325 14.6325 16.1231 16.1231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0755-0.6271 ( 1500 PWs) bands (ev): -12.7373 -12.7373 -8.1435 -8.1435 0.2258 0.2258 1.2138 1.2138 1.7264 1.7264 2.5738 2.5738 3.2985 3.2985 3.7217 3.7217 4.7076 4.7076 5.1911 5.1911 6.2070 6.2070 8.1953 8.1953 10.6188 10.6188 12.2756 12.2756 13.6759 13.6759 15.9146 15.9146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0755-0.4950 ( 1504 PWs) bands (ev): -12.7574 -12.7574 -8.0583 -8.0583 0.1151 0.1151 1.1678 1.1678 1.5287 1.5287 2.5339 2.5339 3.2758 3.2758 3.9964 3.9964 4.6621 4.6621 5.1724 5.1724 5.9548 5.9548 8.0489 8.0489 11.4537 11.4537 13.0019 13.0019 13.3552 13.3552 14.9971 14.9971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0755-0.3629 ( 1493 PWs) bands (ev): -12.9212 -12.9212 -7.5723 -7.5723 0.0009 0.0009 1.0668 1.0668 1.4019 1.4019 2.4928 2.4928 2.9950 2.9950 3.3458 3.3458 3.9429 3.9429 5.5079 5.5079 6.5702 6.5702 8.0491 8.0491 11.7745 11.7745 13.4389 13.4389 13.9697 13.9697 15.3017 15.3017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0755-0.2308 ( 1498 PWs) bands (ev): -13.1080 -13.1080 -6.9393 -6.9393 0.1217 0.1217 0.9049 0.9049 1.3128 1.3128 1.5159 1.5159 2.6869 2.6869 3.1174 3.1174 3.7976 3.7976 5.6311 5.6311 7.1719 7.1719 8.2188 8.2188 11.2202 11.2202 13.5651 13.5651 14.5361 14.5361 17.3955 17.3955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2030-0.1317 ( 1496 PWs) bands (ev): -13.1736 -13.1736 -6.6066 -6.6066 0.3351 0.3351 0.4888 0.4888 1.1229 1.1229 1.3338 1.3338 2.6848 2.6848 3.0671 3.0671 3.8443 3.8443 5.3466 5.3466 7.1819 7.1819 8.3600 8.3600 11.3191 11.3191 13.7256 13.7256 14.8999 14.8999 18.6826 18.6826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2030 0.0004 ( 1497 PWs) bands (ev): -13.1307 -13.1307 -6.8024 -6.8024 -0.0692 -0.0692 0.9081 0.9081 1.2162 1.2162 1.7777 1.7777 2.7182 2.7182 3.1295 3.1295 3.8159 3.8159 5.3529 5.3529 6.9003 6.9003 8.1272 8.1272 11.3847 11.3847 14.0261 14.0261 14.5886 14.5886 18.5015 18.5015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2030 0.1326 ( 1496 PWs) bands (ev): -12.9982 -12.9982 -7.3154 -7.3154 -0.1046 -0.1046 1.1093 1.1093 1.3936 1.3936 2.4224 2.4224 3.0203 3.0203 3.4667 3.4667 3.9229 3.9229 5.1789 5.1789 6.2995 6.2995 7.8877 7.8877 11.6905 11.6905 13.1642 13.1642 15.0013 15.0013 16.5674 16.5674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2030 0.2647 ( 1498 PWs) bands (ev): -12.8393 -12.8393 -7.8274 -7.8274 0.0713 0.0713 1.2079 1.2079 1.6907 1.6907 2.5958 2.5958 3.2017 3.2017 3.4283 3.4283 4.7731 4.7731 5.0963 5.0963 5.9329 5.9329 7.8243 7.8243 11.6122 11.6122 12.1813 12.1813 14.3906 14.3906 16.1456 16.1456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2030-0.6601 ( 1499 PWs) bands (ev): -12.7558 -12.7558 -8.0580 -8.0580 0.1489 0.1489 1.2466 1.2466 1.9013 1.9013 2.7711 2.7711 3.0736 3.0736 3.3626 3.3626 4.7620 4.7620 5.3047 5.3047 6.1778 6.1778 7.8952 7.8952 10.9010 10.9010 12.5503 12.5503 13.3252 13.3252 16.1941 16.1941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2030-0.5280 ( 1498 PWs) bands (ev): -12.8143 -12.8143 -7.8818 -7.8818 0.0342 0.0342 1.2324 1.2324 1.7011 1.7011 2.7328 2.7328 3.0463 3.0463 3.6509 3.6509 4.7077 4.7077 5.1426 5.1426 5.7451 5.7451 8.0331 8.0331 11.6088 11.6088 12.7691 12.7691 13.5107 13.5107 15.4075 15.4075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2030-0.3959 ( 1498 PWs) bands (ev): -12.9665 -12.9665 -7.3957 -7.3957 -0.1354 -0.1354 1.1735 1.1735 1.4001 1.4001 2.5798 2.5798 2.9712 2.9712 3.5222 3.5222 3.9544 3.9544 5.0258 5.0258 6.1760 6.1760 8.2331 8.2331 12.1353 12.1353 13.1740 13.1740 14.2962 14.2962 15.3877 15.3877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2030-0.2638 ( 1501 PWs) bands (ev): -13.1102 -13.1102 -6.8643 -6.8643 -0.0864 -0.0864 1.0425 1.0425 1.1926 1.1926 1.7872 1.7872 2.7365 2.7365 3.0919 3.0919 3.8721 3.8721 5.2278 5.2278 6.8463 6.8463 8.3931 8.3931 11.6557 11.6557 13.7332 13.7332 14.4719 14.4719 17.3085 17.3085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3305-0.1646 ( 1495 PWs) bands (ev): -13.1759 -13.1759 -6.5091 -6.5091 0.0970 0.0970 0.6519 0.6519 1.2733 1.2733 1.4315 1.4315 2.7822 2.7822 2.9824 2.9824 3.8991 3.8991 4.8121 4.8121 7.1114 7.1114 8.4857 8.4857 11.3976 11.3976 14.1541 14.1541 14.8331 14.8331 17.6460 17.6460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3305-0.0325 ( 1497 PWs) bands (ev): -13.0849 -13.0849 -6.8771 -6.8771 0.1367 0.1367 0.8915 0.8915 1.3336 1.3336 1.5715 1.5715 2.7114 2.7114 3.0850 3.0850 3.9793 3.9793 5.0698 5.0698 7.1066 7.1066 8.0312 8.0312 11.4196 11.4196 14.4113 14.4113 14.5937 14.5937 17.9000 17.9000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3305 0.0996 ( 1494 PWs) bands (ev): -12.9141 -12.9141 -7.4798 -7.4798 0.0115 0.0115 1.1178 1.1178 1.4028 1.4028 2.3703 2.3703 2.9504 2.9504 3.3745 3.3745 4.1355 4.1355 5.3047 5.3047 6.5943 6.5943 7.4257 7.4257 11.8258 11.8258 13.3865 13.3865 15.0717 15.0717 16.5470 16.5470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3305 0.2317 ( 1488 PWs) bands (ev): -12.7518 -12.7518 -7.9733 -7.9733 0.1547 0.1547 1.1661 1.1661 1.5142 1.5142 2.4743 2.4743 3.1837 3.1837 4.0982 4.0982 4.6208 4.6208 5.3026 5.3026 6.1673 6.1673 7.1096 7.1096 11.8925 11.8925 12.4452 12.4452 14.0758 14.0758 16.1807 16.1807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3305-0.6930 ( 1488 PWs) bands (ev): -12.7130 -12.7130 -8.0990 -8.0990 0.2737 0.2737 1.1909 1.1909 1.7178 1.7178 2.4949 2.4949 3.1712 3.1712 3.8590 3.8590 4.9269 4.9269 5.3012 5.3012 6.2802 6.2802 7.2954 7.2954 11.0558 11.0558 12.7471 12.7471 13.0248 13.0248 16.3688 16.3688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3305-0.5609 ( 1490 PWs) bands (ev): -12.8322 -12.8322 -7.7846 -7.7846 0.1171 0.1171 1.2392 1.2392 1.8410 1.8410 2.5405 2.5405 3.0492 3.0492 3.5725 3.5725 4.5576 4.5576 5.2771 5.2771 5.8803 5.8803 7.7530 7.7530 11.5600 11.5600 12.2977 12.2977 13.8882 13.8882 15.8322 15.8322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3305-0.4288 ( 1488 PWs) bands (ev): -13.0152 -13.0152 -7.1926 -7.1926 -0.1920 -0.1920 1.2330 1.2330 1.6328 1.6328 2.6386 2.6386 2.8212 2.8212 3.5276 3.5276 3.9852 3.9852 4.5326 4.5326 6.1199 6.1199 8.2467 8.2467 11.9762 11.9762 12.9621 12.9621 14.7416 14.7416 15.6812 15.6812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3305-0.2967 ( 1497 PWs) bands (ev): -13.1498 -13.1498 -6.6459 -6.6459 -0.3131 -0.3131 1.1263 1.1263 1.3554 1.3554 2.0275 2.0275 2.7833 2.7833 3.0667 3.0667 3.8294 3.8294 4.6188 4.6188 6.6264 6.6264 8.5554 8.5554 11.7051 11.7051 14.0335 14.0335 14.4621 14.4621 17.2457 17.2457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4580-0.1975 ( 1498 PWs) bands (ev): -13.2230 -13.2230 -6.2714 -6.2714 -0.2492 -0.2492 0.8591 0.8591 1.3860 1.3860 1.7330 1.7330 2.7918 2.7918 3.0242 3.0242 3.7729 3.7729 4.3499 4.3499 6.9421 6.9421 8.6512 8.6512 11.2325 11.2325 14.2766 14.2766 14.6496 14.6496 17.3430 17.3430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4580-0.0654 ( 1499 PWs) bands (ev): -13.0982 -13.0982 -6.7867 -6.7867 0.2423 0.2423 0.7791 0.7791 1.3785 1.3785 1.6702 1.6702 2.8590 2.8590 3.0620 3.0620 4.0183 4.0183 4.6196 4.6196 7.1926 7.1926 8.1421 8.1421 11.0908 11.0908 14.4580 14.4580 14.6416 14.6416 17.3465 17.3465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4580 0.0667 ( 1487 PWs) bands (ev): -12.8745 -12.8745 -7.5451 -7.5451 0.0477 0.0477 1.1231 1.1231 1.6027 1.6027 2.4111 2.4111 2.8963 2.8963 3.2181 3.2181 4.3739 4.3739 5.0524 5.0524 6.9189 6.9189 7.3230 7.3230 11.4482 11.4482 13.5340 13.5340 15.0722 15.0722 16.3846 16.3846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4580 0.1988 ( 1487 PWs) bands (ev): -12.6668 -12.6668 -8.1273 -8.1273 0.0838 0.0838 1.1527 1.1527 1.6334 1.6334 2.6136 2.6136 3.2576 3.2576 4.0000 4.0000 4.8061 4.8061 5.4918 5.4918 6.4193 6.4193 6.6232 6.6232 11.7768 11.7768 12.5935 12.5935 13.8333 13.8333 16.0967 16.0967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4580-0.7259 ( 1486 PWs) bands (ev): -12.6313 -12.6313 -8.2414 -8.2414 0.2963 0.2963 1.1584 1.1584 1.5567 1.5567 2.5705 2.5705 3.2437 3.2437 4.4097 4.4097 5.0951 5.0951 5.2454 5.2454 6.4782 6.4782 6.7077 6.7077 11.0025 11.0025 12.3469 12.3469 13.3003 13.3003 16.2988 16.2988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4580-0.5938 ( 1479 PWs) bands (ev): -12.8028 -12.8028 -7.8237 -7.8237 0.3692 0.3692 1.1090 1.1090 1.5855 1.5855 2.5581 2.5581 3.0567 3.0567 3.9642 3.9642 4.4897 4.4897 5.3312 5.3312 6.1493 6.1493 7.4264 7.4264 10.9398 10.9398 12.2327 12.2327 14.2779 14.2779 15.9142 15.9142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4580-0.4617 ( 1491 PWs) bands (ev): -13.0396 -13.0396 -7.0866 -7.0866 -0.0366 -0.0366 1.1709 1.1709 1.7028 1.7028 2.4685 2.4685 2.9749 2.9749 3.4356 3.4356 3.9808 3.9808 4.4296 4.4296 6.2593 6.2593 8.1568 8.1568 11.2458 11.2458 13.0678 13.0678 14.9121 14.9121 15.9524 15.9524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4580-0.3296 ( 1498 PWs) bands (ev): -13.2015 -13.2015 -6.4090 -6.4090 -0.4424 -0.4424 1.1453 1.1453 1.5996 1.5996 2.3362 2.3362 2.5678 2.5678 3.2000 3.2000 3.5843 3.5843 4.2581 4.2581 6.5236 6.5236 8.6420 8.6420 11.4260 11.4260 13.9074 13.9074 14.5488 14.5488 17.1667 17.1667 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4346 0.0329 ( 1498 PWs) bands (ev): -13.2851 -13.2851 -6.0270 -6.0270 -0.5176 -0.5176 0.9890 0.9890 1.4838 1.4838 2.1502 2.1502 2.6724 2.6724 3.0776 3.0776 3.3922 3.3922 4.2416 4.2416 6.7790 6.7790 8.7591 8.7591 11.1239 11.1239 14.0812 14.0812 14.4870 14.4870 17.5085 17.5085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4346 0.1650 ( 1502 PWs) bands (ev): -13.1611 -13.1611 -6.5839 -6.5839 0.1456 0.1456 0.7593 0.7593 1.3730 1.3730 1.9542 1.9542 2.9180 2.9180 3.1774 3.1774 3.7118 3.7118 4.4658 4.4658 7.0407 7.0407 8.3313 8.3313 10.8292 10.8292 14.2337 14.2337 14.5000 14.5000 17.3693 17.3693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4346 0.2971 ( 1492 PWs) bands (ev): -12.9053 -12.9053 -7.4755 -7.4755 0.1235 0.1235 1.1480 1.1480 1.6597 1.6597 2.2529 2.2529 3.0298 3.0298 3.3859 3.3859 4.1146 4.1146 4.9616 4.9616 7.0298 7.0298 7.5285 7.5285 10.8591 10.8591 13.5212 13.5212 14.8583 14.8583 16.2242 16.2242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4346 0.4292 ( 1504 PWs) bands (ev): -12.6373 -12.6373 -8.1973 -8.1973 -0.0046 -0.0046 1.1460 1.1460 1.9042 1.9042 2.8573 2.8573 3.3431 3.3431 3.5496 3.5496 4.8167 4.8167 5.5311 5.5311 6.5149 6.5149 6.8209 6.8209 11.3956 11.3956 12.4779 12.4779 13.8195 13.8195 15.8608 15.8608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4346-0.4955 ( 1500 PWs) bands (ev): -12.5561 -12.5561 -8.4006 -8.4006 0.0743 0.0743 1.1648 1.1648 1.8558 1.8558 2.7406 2.7406 3.3600 3.3600 4.1865 4.1865 5.1624 5.1624 5.4827 5.4827 6.3741 6.3741 6.7406 6.7406 10.9921 10.9921 12.3044 12.3044 13.1079 13.1079 16.1445 16.1445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4346-0.3634 ( 1487 PWs) bands (ev): -12.7421 -12.7421 -7.9726 -7.9726 0.3033 0.3033 1.1858 1.1858 1.5572 1.5572 2.5891 2.5891 3.1828 3.1828 4.1119 4.1119 4.4748 4.4748 5.3748 5.3748 6.4312 6.4312 7.2459 7.2459 10.5567 10.5567 12.3123 12.3123 14.3819 14.3819 15.8798 15.8798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4346-0.2313 ( 1488 PWs) bands (ev): -13.0276 -13.0276 -7.1395 -7.1395 0.2684 0.2684 0.9876 0.9876 1.4919 1.4919 2.5811 2.5811 2.8790 2.8790 3.6343 3.6343 3.9008 3.9008 4.5424 4.5424 6.5409 6.5409 8.0372 8.0372 10.6348 10.6348 13.2427 13.2427 14.9115 14.9115 16.1628 16.1628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4346-0.0992 ( 1497 PWs) bands (ev): -13.2358 -13.2358 -6.2993 -6.2993 -0.3785 -0.3785 1.0610 1.0610 1.6040 1.6040 2.4738 2.4738 2.8115 2.8115 3.0488 3.0488 3.3218 3.3218 4.2478 4.2478 6.6013 6.6013 8.6283 8.6283 11.0647 11.0647 13.8804 13.8804 14.5023 14.5023 17.2483 17.2483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3071 0.0000 ( 1504 PWs) bands (ev): -13.3269 -13.3269 -5.9261 -5.9261 -0.6164 -0.6164 1.0101 1.0101 1.4954 1.4954 2.4464 2.4464 2.6464 2.6464 2.9421 2.9421 3.1802 3.1802 4.2536 4.2536 6.8785 6.8785 8.7612 8.7612 11.0614 11.0614 14.0497 14.0497 14.4332 14.4332 17.6888 17.6888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3071 0.1321 ( 1498 PWs) bands (ev): -13.2346 -13.2346 -6.3841 -6.3841 -0.1325 -0.1325 0.9048 0.9048 1.4375 1.4375 2.3054 2.3054 2.7674 2.7674 3.1671 3.1671 3.4729 3.4729 4.3522 4.3522 6.9168 6.9168 8.5235 8.5235 10.8093 10.8093 14.0393 14.0393 14.4661 14.4661 17.4447 17.4447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3071 0.2642 ( 1494 PWs) bands (ev): -12.9854 -12.9854 -7.3154 -7.3154 0.3027 0.3027 1.0878 1.0878 1.4451 1.4451 2.3368 2.3368 3.0090 3.0090 3.5646 3.5646 3.8768 3.8768 4.8484 4.8484 6.8700 6.8700 7.9487 7.9487 10.4971 10.4971 13.4111 13.4111 14.8199 14.8199 16.2499 16.2499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3071 0.3963 ( 1490 PWs) bands (ev): -12.6832 -12.6832 -8.1448 -8.1448 0.0912 0.0912 1.2057 1.2057 1.8811 1.8811 2.6703 2.6703 3.2237 3.2237 3.8253 3.8253 4.4738 4.4738 5.5232 5.5232 6.5908 6.5908 7.2683 7.2683 10.8028 10.8028 12.3930 12.3930 14.0886 14.0886 15.8464 15.8464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3071-0.5284 ( 1506 PWs) bands (ev): -12.5340 -12.5340 -8.4841 -8.4841 -0.0067 -0.0067 1.1886 1.1886 1.9980 1.9980 2.9546 2.9546 3.3297 3.3297 3.8656 3.8656 5.0711 5.0711 5.4587 5.4587 6.6992 6.6992 6.8491 6.8491 11.0355 11.0355 12.4999 12.4999 12.7285 12.7285 16.1271 16.1271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3071-0.3963 ( 1490 PWs) bands (ev): -12.6832 -12.6832 -8.1448 -8.1448 0.0912 0.0912 1.2057 1.2057 1.8811 1.8811 2.6703 2.6703 3.2237 3.2237 3.8253 3.8253 4.4738 4.4738 5.5232 5.5232 6.5908 6.5908 7.2683 7.2683 10.8028 10.8028 12.3930 12.3930 14.0886 14.0886 15.8464 15.8464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3071-0.2642 ( 1494 PWs) bands (ev): -12.9854 -12.9854 -7.3154 -7.3154 0.3027 0.3027 1.0878 1.0878 1.4451 1.4451 2.3368 2.3368 3.0090 3.0090 3.5646 3.5646 3.8768 3.8768 4.8484 4.8484 6.8700 6.8700 7.9487 7.9487 10.4971 10.4971 13.4111 13.4111 14.8199 14.8199 16.2499 16.2499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3071-0.1321 ( 1498 PWs) bands (ev): -13.2346 -13.2346 -6.3841 -6.3841 -0.1325 -0.1325 0.9048 0.9048 1.4375 1.4375 2.3054 2.3054 2.7674 2.7674 3.1671 3.1671 3.4729 3.4729 4.3522 4.3522 6.9168 6.9168 8.5235 8.5235 10.8093 10.8093 14.0393 14.0393 14.4661 14.4661 17.4447 17.4447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1796-0.0329 ( 1496 PWs) bands (ev): -13.3259 -13.3259 -6.0343 -6.0343 -0.5049 -0.5049 0.9855 0.9855 1.3163 1.3163 2.0027 2.0027 2.7311 2.7311 3.0512 3.0512 3.4404 3.4404 4.4466 4.4466 7.1188 7.1188 8.6664 8.6664 10.9457 10.9457 14.0312 14.0312 14.5336 14.5336 18.1400 18.1400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1796 0.0992 ( 1500 PWs) bands (ev): -13.2773 -13.2773 -6.3043 -6.3043 -0.3713 -0.3713 1.0807 1.0807 1.4066 1.4066 2.3678 2.3678 2.8146 2.8146 3.1104 3.1104 3.3542 3.3542 4.3362 4.3362 6.8971 6.8971 8.6512 8.6512 10.8839 10.8839 13.9345 13.9345 14.5575 14.5575 17.6942 17.6942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1796 0.2313 ( 1496 PWs) bands (ev): -13.0660 -13.0660 -7.1554 -7.1554 0.2636 0.2636 1.0333 1.0333 1.4634 1.4634 2.4594 2.4594 2.8904 2.8904 3.4779 3.4779 3.9403 3.9403 4.6092 4.6092 6.6356 6.6356 8.3713 8.3713 10.5061 10.5061 13.2658 13.2658 14.9903 14.9903 16.3782 16.3782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1796 0.3634 ( 1488 PWs) bands (ev): -12.7738 -12.7738 -8.0033 -8.0033 0.3339 0.3339 1.1906 1.1906 1.6279 1.6279 2.5000 2.5000 3.0984 3.0984 4.0024 4.0024 4.4123 4.4123 5.3473 5.3473 6.3750 6.3750 7.8792 7.8792 10.4461 10.4461 12.3210 12.3210 14.4514 14.4514 16.0248 16.0248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1796-0.5613 ( 1494 PWs) bands (ev): -12.5808 -12.5808 -8.4438 -8.4438 0.1253 0.1253 1.2228 1.2228 1.8336 1.8336 2.6715 2.6715 3.2196 3.2196 4.2343 4.2343 4.9308 4.9308 5.2301 5.2301 6.6680 6.6680 7.3604 7.3604 10.8065 10.8065 12.2923 12.2923 13.1798 13.1798 16.0738 16.0738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1796-0.4292 ( 1488 PWs) bands (ev): -12.6617 -12.6617 -8.2426 -8.2426 0.0497 0.0497 1.1939 1.1939 1.8313 1.8313 2.8033 2.8033 3.2051 3.2051 3.6734 3.6734 4.4386 4.4386 5.5812 5.5812 6.8217 6.8217 7.2567 7.2567 11.2693 11.2693 12.5228 12.5228 13.6420 13.6420 15.5213 15.5213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1796-0.2971 ( 1491 PWs) bands (ev): -12.9357 -12.9357 -7.5122 -7.5122 0.1701 0.1701 1.1320 1.1320 1.6511 1.6511 2.2034 2.2034 3.0242 3.0242 3.3101 3.3101 3.8126 3.8126 5.3793 5.3793 7.0727 7.0727 7.8329 7.8329 10.8013 10.8013 13.5246 13.5246 14.5036 14.5036 15.9471 15.9471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1796-0.1650 ( 1495 PWs) bands (ev): -13.1979 -13.1979 -6.6060 -6.6060 0.1722 0.1722 0.7735 0.7735 1.3233 1.3233 1.8082 1.8082 2.8791 2.8791 3.1327 3.1327 3.6074 3.6074 4.8517 4.8517 7.2655 7.2655 8.3626 8.3626 10.7123 10.7123 14.1142 14.1142 14.3991 14.3991 17.7382 17.7382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0521-0.0658 ( 1492 PWs) bands (ev): -13.2818 -13.2818 -6.2793 -6.2793 -0.2179 -0.2179 0.7696 0.7696 1.2067 1.2067 1.6303 1.6303 2.7779 2.7779 3.0743 3.0743 3.5843 3.5843 5.0509 5.0509 7.2531 7.2531 8.5151 8.5151 10.8406 10.8406 13.8265 13.8265 14.7068 14.7068 18.8361 18.8361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0521 0.0663 ( 1496 PWs) bands (ev): -13.2663 -13.2663 -6.3957 -6.3957 -0.4304 -0.4304 1.0503 1.0503 1.3375 1.3375 2.1873 2.1873 2.7599 2.7599 3.1903 3.1903 3.5342 3.5342 4.6184 4.6184 6.8467 6.8467 8.6238 8.6238 10.9523 10.9523 13.9011 13.9011 14.5726 14.5726 18.0665 18.0665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0521 0.1984 ( 1500 PWs) bands (ev): -13.1023 -13.1023 -7.0856 -7.0856 -0.0344 -0.0344 1.1658 1.1658 1.5293 1.5293 2.4651 2.4651 3.0228 3.0228 3.2802 3.2802 4.0291 4.0291 4.4958 4.4958 6.4091 6.4091 8.5534 8.5534 10.7810 10.7810 13.1426 13.1426 15.0916 15.0916 16.4826 16.4826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0521 0.3305 ( 1499 PWs) bands (ev): -12.8542 -12.8542 -7.8526 -7.8526 0.3365 0.3365 1.1670 1.1670 1.6129 1.6129 2.4725 2.4725 3.1805 3.1805 3.7024 3.7024 4.3924 4.3924 5.2446 5.2446 6.1204 6.1204 8.3141 8.3141 10.4946 10.4946 12.2441 12.2441 14.6705 14.6705 16.1163 16.1163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0521-0.5942 ( 1502 PWs) bands (ev): -12.6659 -12.6659 -8.3034 -8.3034 0.3020 0.3020 1.1730 1.1730 1.6440 1.6440 2.4743 2.4743 3.2641 3.2641 4.3204 4.3204 4.8300 4.8300 5.0331 5.0331 6.3990 6.3990 7.9449 7.9449 10.5731 10.5731 12.2153 12.2153 13.6110 13.6110 15.8780 15.8780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0521-0.4621 ( 1495 PWs) bands (ev): -12.6931 -12.6931 -8.2078 -8.2078 0.1230 0.1230 1.1488 1.1488 1.6304 1.6304 2.5513 2.5513 3.2650 3.2650 4.0721 4.0721 4.3868 4.3868 5.4018 5.4018 6.5220 6.5220 7.6690 7.6690 11.4106 11.4106 12.8309 12.8309 13.3794 13.3794 15.0670 15.0670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0521-0.3300 ( 1492 PWs) bands (ev): -12.9081 -12.9081 -7.6189 -7.6189 0.0919 0.0919 1.0608 1.0608 1.5592 1.5592 2.4763 2.4763 2.8586 2.8586 3.2288 3.2288 3.8695 3.8695 5.6701 5.6701 7.0542 7.0542 7.7666 7.7666 11.2855 11.2855 13.5422 13.5422 14.1051 14.1051 15.4845 15.4845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0521-0.1979 ( 1498 PWs) bands (ev): -13.1453 -13.1453 -6.8332 -6.8332 0.2704 0.2704 0.7888 0.7888 1.3075 1.3075 1.5260 1.5260 2.8041 2.8041 3.0903 3.0903 3.6713 3.6713 5.4767 5.4767 7.3794 7.3794 8.2015 8.2015 10.8293 10.8293 13.7921 13.7921 14.4951 14.4951 17.6047 17.6047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1006 0.1317 ( 1500 PWs) bands (ev): -13.1709 -13.1709 -6.6091 -6.6091 0.2881 0.2881 0.5438 0.5438 1.0133 1.0133 1.3080 1.3080 2.6636 2.6636 3.0854 3.0854 3.8391 3.8391 5.7594 5.7594 7.1652 7.1652 8.2661 8.2661 11.6158 11.6158 12.7239 12.7239 14.9014 14.9014 19.0905 19.0905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1006 0.2638 ( 1495 PWs) bands (ev): -13.1182 -13.1182 -6.8337 -6.8337 -0.0832 -0.0832 0.9023 0.9023 1.1701 1.1701 1.7761 1.7761 2.7143 2.7143 3.1295 3.1295 3.8262 3.8262 5.6074 5.6074 6.8738 6.8738 8.2456 8.2456 11.7762 11.7762 12.9734 12.9734 14.4887 14.4887 17.9690 17.9690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1006 0.3959 ( 1496 PWs) bands (ev): -12.9811 -12.9811 -7.3517 -7.3517 -0.1276 -0.1276 1.0884 1.0884 1.3551 1.3551 2.4742 2.4742 3.0275 3.0275 3.5852 3.5852 3.8398 3.8398 5.2058 5.2058 6.2286 6.2286 8.2435 8.2435 12.1409 12.1409 12.9343 12.9343 14.0632 14.0632 15.9931 15.9931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1006 0.5280 ( 1501 PWs) bands (ev): -12.8267 -12.8267 -7.8474 -7.8474 0.0423 0.0423 1.1951 1.1951 1.6643 1.6643 2.6520 2.6520 3.1559 3.1559 3.5558 3.5558 4.6576 4.6576 5.1021 5.1021 5.7702 5.7702 8.2951 8.2951 11.6211 11.6211 12.5596 12.5596 14.0115 14.0115 15.2002 15.2002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1006-0.3968 ( 1492 PWs) bands (ev): -12.7563 -12.7563 -8.0495 -8.0495 0.1371 0.1371 1.2294 1.2294 1.8820 1.8820 2.8286 2.8286 3.0357 3.0357 3.3997 3.3997 4.5800 4.5800 5.2328 5.2328 6.1519 6.1519 8.3379 8.3379 10.8538 10.8538 13.0646 13.0646 13.0902 13.0902 15.6733 15.6733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0269 0.0987 ( 1497 PWs) bands (ev): -13.1914 -13.1914 -6.5128 -6.5128 0.1350 0.1350 0.5787 0.5787 1.1137 1.1137 1.4277 1.4277 2.7361 2.7361 3.0344 3.0344 3.7899 3.7899 5.4117 5.4117 7.1831 7.1831 8.3725 8.3725 11.4578 11.4578 13.0954 13.0954 14.8363 14.8363 18.7517 18.7517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0269 0.2308 ( 1496 PWs) bands (ev): -13.0926 -13.0926 -6.9032 -6.9032 0.1150 0.1150 0.8876 0.8876 1.2982 1.2982 1.5075 1.5075 2.6790 2.6790 3.1054 3.1054 3.8579 3.8579 5.6387 5.6387 7.1227 7.1227 8.0386 8.0386 11.5920 11.5920 13.2374 13.2374 14.5394 14.5394 18.0738 18.0738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0269 0.3629 ( 1497 PWs) bands (ev): -12.9159 -12.9159 -7.5153 -7.5153 -0.0026 -0.0026 1.0783 1.0783 1.3627 1.3627 2.3989 2.3989 2.9771 2.9771 3.3836 3.3836 3.9774 3.9774 5.5820 5.5820 6.5537 6.5537 7.7566 7.7566 12.0396 12.0396 13.2372 13.2372 14.0531 14.0531 16.0299 16.0299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0269 0.4950 ( 1501 PWs) bands (ev): -12.7540 -12.7540 -8.0029 -8.0029 0.1309 0.1309 1.1738 1.1738 1.4872 1.4872 2.4543 2.4543 3.2650 3.2650 4.0177 4.0177 4.6176 4.6176 5.2270 5.2270 5.9805 5.9805 7.8007 7.8007 11.7445 11.7445 12.7704 12.7704 13.8462 13.8462 15.1744 15.1744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0269-0.4297 ( 1499 PWs) bands (ev): -12.7235 -12.7235 -8.1106 -8.1106 0.2451 0.2451 1.2125 1.2125 1.7025 1.7025 2.4852 2.4852 3.3021 3.3021 3.7520 3.7520 4.7037 4.7037 5.1943 5.1943 6.2057 6.2057 8.0200 8.0200 10.9000 10.9000 12.6843 12.6843 13.4075 13.4075 15.7631 15.7631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0269-0.2976 ( 1495 PWs) bands (ev): -12.8521 -12.8521 -7.7758 -7.7758 0.1085 0.1085 1.2292 1.2292 1.7756 1.7756 2.5842 2.5842 3.1033 3.1033 3.4687 3.4687 4.4410 4.4410 5.2271 5.2271 5.8726 5.8726 8.2589 8.2589 11.3821 11.3821 12.3146 12.3146 14.2602 14.2602 15.4726 15.4726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0269-0.1655 ( 1496 PWs) bands (ev): -13.0392 -13.0392 -7.1718 -7.1718 -0.1842 -0.1842 1.1704 1.1704 1.5077 1.5077 2.6119 2.6119 2.8459 2.8459 3.5498 3.5498 3.9174 3.9174 4.6648 4.6648 6.2195 6.2195 8.4340 8.4340 11.8171 11.8171 12.9469 12.9469 14.3502 14.3502 16.0340 16.0340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0269-0.0334 ( 1499 PWs) bands (ev): -13.1716 -13.1716 -6.6285 -6.6285 -0.2969 -0.2969 0.9950 0.9950 1.2272 1.2272 2.0226 2.0226 2.8030 2.8030 3.1097 3.1097 3.7111 3.7111 5.0400 5.0400 6.7580 6.7580 8.5020 8.5020 11.6444 11.6444 13.3528 13.3528 14.3635 14.3635 17.7951 17.7951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1544 0.0658 ( 1494 PWs) bands (ev): -13.2393 -13.2393 -6.2747 -6.2747 -0.2286 -0.2286 0.8309 0.8309 1.2967 1.2967 1.6550 1.6550 2.7974 2.7974 3.0328 3.0328 3.6627 3.6627 4.7140 4.7140 7.0788 7.0788 8.5806 8.5806 11.2251 11.2251 13.7638 13.7638 14.6563 14.6563 17.9597 17.9597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1544 0.1979 ( 1496 PWs) bands (ev): -13.1111 -13.1111 -6.8005 -6.8005 0.2524 0.2524 0.7790 0.7790 1.3706 1.3706 1.5664 1.5664 2.8388 2.8388 3.0595 3.0595 3.8079 3.8079 5.0991 5.0991 7.2648 7.2648 8.1163 8.1163 11.1387 11.1387 13.9496 13.9496 14.4797 14.4797 17.8825 17.8825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1544 0.3300 ( 1489 PWs) bands (ev): -12.8838 -12.8838 -7.5654 -7.5654 0.0598 0.0598 1.1087 1.1087 1.5607 1.5607 2.4224 2.4224 2.8829 2.8829 3.2164 3.2164 4.0756 4.0756 5.4773 5.4773 6.9587 6.9587 7.4182 7.4182 11.5275 11.5275 13.5171 13.5171 14.4380 14.4380 16.1490 16.1490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1544 0.4621 ( 1491 PWs) bands (ev): -12.6745 -12.6745 -8.1482 -8.1482 0.0964 0.0964 1.1725 1.1725 1.6064 1.6064 2.5598 2.5598 3.2540 3.2540 4.0319 4.0319 4.5700 4.5700 5.5157 5.5157 6.4365 6.4365 7.0502 7.0502 11.7294 11.7294 12.7144 12.7144 13.7599 13.7599 15.5031 15.5031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1544-0.4626 ( 1494 PWs) bands (ev): -12.6417 -12.6417 -8.2563 -8.2563 0.3001 0.3001 1.1776 1.1776 1.5820 1.5820 2.4916 2.4916 3.2519 3.2519 4.3779 4.3779 4.9503 4.9503 5.1248 5.1248 6.3792 6.3792 7.3110 7.3110 10.9307 10.9307 12.3792 12.3792 13.4722 13.4722 15.9824 15.9824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1544-0.3305 ( 1489 PWs) bands (ev): -12.8178 -12.8178 -7.8292 -7.8292 0.3576 0.3576 1.1403 1.1403 1.5963 1.5963 2.4756 2.4756 3.1089 3.1089 3.8652 3.8652 4.4197 4.4197 5.3001 5.3001 6.1218 6.1218 7.8163 7.8163 10.9101 10.9101 12.2503 12.2503 14.4481 14.4481 15.7578 15.7578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1544-0.1984 ( 1494 PWs) bands (ev): -13.0576 -13.0576 -7.0845 -7.0845 -0.0354 -0.0354 1.1864 1.1864 1.6113 1.6113 2.4343 2.4343 2.9863 2.9863 3.4182 3.4182 3.9405 3.9405 4.4791 4.4791 6.3557 6.3557 8.3159 8.3159 11.2079 11.2079 13.0766 13.0766 14.7315 14.7315 16.1194 16.1194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1544-0.0663 ( 1498 PWs) bands (ev): -13.2197 -13.2197 -6.4051 -6.4051 -0.4325 -0.4325 1.1395 1.1395 1.4320 1.4320 2.2428 2.2428 2.6697 2.6697 3.2338 3.2338 3.5103 3.5103 4.4437 4.4437 6.6872 6.6872 8.6286 8.6286 11.3812 11.3812 13.7790 13.7790 14.3474 14.3474 17.5009 17.5009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2819 0.0329 ( 1498 PWs) bands (ev): -13.2851 -13.2851 -6.0270 -6.0270 -0.5176 -0.5176 0.9890 0.9890 1.4838 1.4838 2.1502 2.1502 2.6724 2.6724 3.0776 3.0776 3.3922 3.3922 4.2416 4.2416 6.7790 6.7790 8.7591 8.7591 11.1239 11.1239 14.0812 14.0812 14.4870 14.4870 17.5085 17.5085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2819 0.1650 ( 1502 PWs) bands (ev): -13.1611 -13.1611 -6.5839 -6.5839 0.1456 0.1456 0.7593 0.7593 1.3730 1.3730 1.9542 1.9542 2.9180 2.9180 3.1774 3.1774 3.7118 3.7118 4.4658 4.4658 7.0407 7.0407 8.3313 8.3313 10.8292 10.8292 14.2337 14.2337 14.5000 14.5000 17.3693 17.3693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2819 0.2971 ( 1492 PWs) bands (ev): -12.9053 -12.9053 -7.4755 -7.4755 0.1235 0.1235 1.1480 1.1480 1.6597 1.6597 2.2529 2.2529 3.0298 3.0298 3.3859 3.3859 4.1146 4.1146 4.9616 4.9616 7.0298 7.0298 7.5285 7.5285 10.8591 10.8591 13.5212 13.5212 14.8583 14.8583 16.2242 16.2242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2819 0.4292 ( 1504 PWs) bands (ev): -12.6373 -12.6373 -8.1973 -8.1973 -0.0046 -0.0046 1.1460 1.1460 1.9042 1.9042 2.8573 2.8573 3.3431 3.3431 3.5496 3.5496 4.8167 4.8167 5.5311 5.5311 6.5149 6.5149 6.8209 6.8209 11.3956 11.3956 12.4779 12.4779 13.8195 13.8195 15.8608 15.8608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2819-0.4955 ( 1500 PWs) bands (ev): -12.5561 -12.5561 -8.4006 -8.4006 0.0743 0.0743 1.1648 1.1648 1.8558 1.8558 2.7406 2.7406 3.3600 3.3600 4.1865 4.1865 5.1624 5.1624 5.4827 5.4827 6.3741 6.3741 6.7406 6.7406 10.9921 10.9921 12.3044 12.3044 13.1079 13.1079 16.1445 16.1445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2819-0.3634 ( 1487 PWs) bands (ev): -12.7421 -12.7421 -7.9726 -7.9726 0.3033 0.3033 1.1858 1.1858 1.5572 1.5572 2.5891 2.5891 3.1828 3.1828 4.1119 4.1119 4.4748 4.4748 5.3748 5.3748 6.4312 6.4312 7.2459 7.2459 10.5567 10.5567 12.3123 12.3123 14.3819 14.3819 15.8798 15.8798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2819-0.2313 ( 1488 PWs) bands (ev): -13.0276 -13.0276 -7.1395 -7.1395 0.2684 0.2684 0.9876 0.9876 1.4919 1.4919 2.5811 2.5811 2.8790 2.8790 3.6343 3.6343 3.9008 3.9008 4.5424 4.5424 6.5409 6.5409 8.0372 8.0372 10.6348 10.6348 13.2427 13.2427 14.9115 14.9115 16.1628 16.1628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2819-0.0992 ( 1497 PWs) bands (ev): -13.2358 -13.2358 -6.2993 -6.2993 -0.3785 -0.3785 1.0610 1.0610 1.6040 1.6040 2.4738 2.4738 2.8115 2.8115 3.0488 3.0488 3.3218 3.3218 4.2478 4.2478 6.6013 6.6013 8.6283 8.6283 11.0647 11.0647 13.8804 13.8804 14.5023 14.5023 17.2483 17.2483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6106 0.2633 ( 1494 PWs) bands (ev): -13.3035 -13.3035 -5.9210 -5.9210 -0.6252 -0.6252 0.9954 0.9954 1.6392 1.6392 2.5455 2.5455 2.7188 2.7188 2.8795 2.8795 3.1026 3.1026 4.1703 4.1703 6.5980 6.5980 8.8289 8.8289 11.1135 11.1135 14.0512 14.0512 14.4674 14.4674 17.4219 17.4219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6106 0.3954 ( 1498 PWs) bands (ev): -13.2120 -13.2120 -6.3757 -6.3757 -0.1418 -0.1418 0.8861 0.8861 1.4941 1.4941 2.4344 2.4344 2.7926 2.7926 3.1772 3.1772 3.4796 3.4796 4.2218 4.2218 6.6853 6.6853 8.5212 8.5212 10.8376 10.8376 14.0195 14.0195 14.5652 14.5652 17.1939 17.1939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6106 0.5275 ( 1493 PWs) bands (ev): -12.9654 -12.9654 -7.3005 -7.3005 0.2805 0.2805 1.0920 1.0920 1.4162 1.4162 2.4085 2.4085 3.0524 3.0524 3.6884 3.6884 3.9871 3.9871 4.6276 4.6276 6.8089 6.8089 7.7459 7.7459 10.4811 10.4811 13.4068 13.4068 14.9531 14.9531 16.1707 16.1707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6106 0.6596 ( 1500 PWs) bands (ev): -12.6666 -12.6666 -8.1238 -8.1238 0.0565 0.0565 1.1580 1.1580 1.9238 1.9238 2.7011 2.7011 3.3249 3.3249 3.8237 3.8237 4.7129 4.7129 5.4007 5.4007 6.6323 6.6323 6.8388 6.8388 10.7869 10.7869 12.3833 12.3833 14.0922 14.0922 15.9086 15.9086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6106-0.2651 ( 1486 PWs) bands (ev): -12.5194 -12.5194 -8.4602 -8.4602 -0.0441 -0.0441 1.1204 1.1204 2.0666 2.0666 2.9869 2.9869 3.5401 3.5401 3.7459 3.7459 5.4320 5.4320 5.7995 5.7995 5.8239 5.8239 6.7506 6.7506 11.1016 11.1016 12.4630 12.4630 12.6604 12.6604 16.1624 16.1624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 9.0066 ev ! total energy = -164.13474707 Ry Harris-Foulkes estimate = -164.13474707 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -27.52726530 Ry hartree contribution = 33.26728803 Ry xc contribution = -46.68727079 Ry ewald contribution = -123.18749900 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 13 iterations Writing output data file HgO2.save init_run : 2.43s CPU 2.62s WALL ( 1 calls) electrons : 107.91s CPU 111.63s WALL ( 1 calls) Called by init_run: wfcinit : 2.10s CPU 2.22s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 93.32s CPU 96.68s WALL ( 13 calls) sum_band : 14.12s CPU 14.44s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.03s CPU 0.04s WALL ( 14 calls) newd : 0.38s CPU 0.39s WALL ( 14 calls) mix_rho : 0.03s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.20s WALL ( 7020 calls) cegterg : 90.81s CPU 93.40s WALL ( 3380 calls) Called by sum_band: sum_band:bec : 3.74s CPU 3.89s WALL ( 3380 calls) addusdens : 0.26s CPU 0.27s WALL ( 13 calls) Called by *egterg: h_psi : 50.54s CPU 52.24s WALL ( 12490 calls) s_psi : 1.80s CPU 1.87s WALL ( 12490 calls) g_psi : 0.10s CPU 0.11s WALL ( 8850 calls) cdiaghg : 33.23s CPU 34.00s WALL ( 12230 calls) cegterg:over : 2.49s CPU 2.50s WALL ( 8850 calls) cegterg:upda : 1.70s CPU 1.74s WALL ( 8850 calls) cegterg:last : 1.06s CPU 1.03s WALL ( 3802 calls) cdiaghg:chol : 1.66s CPU 1.75s WALL ( 12230 calls) cdiaghg:inve : 0.62s CPU 0.62s WALL ( 12230 calls) cdiaghg:para : 1.99s CPU 2.11s WALL ( 24460 calls) Called by h_psi: h_psi:vloc : 46.03s CPU 47.50s WALL ( 12490 calls) h_psi:vnl : 4.44s CPU 4.66s WALL ( 12490 calls) add_vuspsi : 2.38s CPU 2.50s WALL ( 12490 calls) General routines calbec : 2.65s CPU 2.79s WALL ( 15870 calls) fft : 0.09s CPU 0.09s WALL ( 418 calls) ffts : 0.00s CPU 0.01s WALL ( 108 calls) fftw : 50.34s CPU 51.80s WALL ( 1413080 calls) interpolate : 0.03s CPU 0.03s WALL ( 108 calls) Parallel routines fft_scatter : 26.97s CPU 27.76s WALL ( 1413606 calls) PWSCF : 1m56.13s CPU 2m 5.07s WALL This run was terminated on: 19:44:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=