Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 42 13 2033 849 156 Max 75 43 14 2037 869 159 Sum 2693 1513 487 73269 30943 5663 bravais-lattice index = 14 lattice parameter (alat) = 13.9603 a.u. unit-cell volume = 734.2094 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.960313 celldm(2)= 0.929844 celldm(3)= 0.580663 celldm(4)= 0.186859 celldm(5)= 0.406913 celldm(6)= 0.821342 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.763720 0.530416 0.000000 ) a(3) = ( 0.236280 -0.149998 0.508765 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.439851 -0.888925 ) b(2) = ( 0.000000 1.885311 0.555842 ) b(3) = ( 0.000000 0.000000 1.965543 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) I 7.00 126.90450 I( 1.00) C 4.00 12.01070 C( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 172 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.2807918), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.5615836), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.8423754), wk = 0.0058309 k( 5) = ( 0.0000000 0.2693302 0.0794059), wk = 0.0058309 k( 6) = ( 0.0000000 0.2693302 0.3601977), wk = 0.0058309 k( 7) = ( 0.0000000 0.2693302 0.6409896), wk = 0.0058309 k( 8) = ( 0.0000000 0.2693302 0.9217814), wk = 0.0058309 k( 9) = ( 0.0000000 0.2693302 -0.7629695), wk = 0.0058309 k( 10) = ( 0.0000000 0.2693302 -0.4821777), wk = 0.0058309 k( 11) = ( 0.0000000 0.2693302 -0.2013859), wk = 0.0058309 k( 12) = ( 0.0000000 0.5386603 0.1588119), wk = 0.0058309 k( 13) = ( 0.0000000 0.5386603 0.4396037), wk = 0.0058309 k( 14) = ( 0.0000000 0.5386603 0.7203955), wk = 0.0058309 k( 15) = ( 0.0000000 0.5386603 1.0011873), wk = 0.0058309 k( 16) = ( 0.0000000 0.5386603 -0.6835635), wk = 0.0058309 k( 17) = ( 0.0000000 0.5386603 -0.4027717), wk = 0.0058309 k( 18) = ( 0.0000000 0.5386603 -0.1219799), wk = 0.0058309 k( 19) = ( 0.0000000 0.8079905 0.2382178), wk = 0.0058309 k( 20) = ( 0.0000000 0.8079905 0.5190096), wk = 0.0058309 k( 21) = ( 0.0000000 0.8079905 0.7998014), wk = 0.0058309 k( 22) = ( 0.0000000 0.8079905 1.0805932), wk = 0.0058309 k( 23) = ( 0.0000000 0.8079905 -0.6041576), wk = 0.0058309 k( 24) = ( 0.0000000 0.8079905 -0.3233658), wk = 0.0058309 k( 25) = ( 0.0000000 0.8079905 -0.0425740), wk = 0.0058309 k( 26) = ( 0.1428571 -0.2056930 -0.1269893), wk = 0.0058309 k( 27) = ( 0.1428571 -0.2056930 0.1538025), wk = 0.0058309 k( 28) = ( 0.1428571 -0.2056930 0.4345943), wk = 0.0058309 k( 29) = ( 0.1428571 -0.2056930 0.7153861), wk = 0.0058309 k( 30) = ( 0.1428571 -0.2056930 -0.9693647), wk = 0.0058309 k( 31) = ( 0.1428571 -0.2056930 -0.6885729), wk = 0.0058309 k( 32) = ( 0.1428571 -0.2056930 -0.4077811), wk = 0.0058309 k( 33) = ( 0.1428571 0.0636372 -0.0475834), wk = 0.0058309 k( 34) = ( 0.1428571 0.0636372 0.2332084), wk = 0.0058309 k( 35) = ( 0.1428571 0.0636372 0.5140003), wk = 0.0058309 k( 36) = ( 0.1428571 0.0636372 0.7947921), wk = 0.0058309 k( 37) = ( 0.1428571 0.0636372 -0.8899588), wk = 0.0058309 k( 38) = ( 0.1428571 0.0636372 -0.6091670), wk = 0.0058309 k( 39) = ( 0.1428571 0.0636372 -0.3283752), wk = 0.0058309 k( 40) = ( 0.1428571 0.3329674 0.0318226), wk = 0.0058309 k( 41) = ( 0.1428571 0.3329674 0.3126144), wk = 0.0058309 k( 42) = ( 0.1428571 0.3329674 0.5934062), wk = 0.0058309 k( 43) = ( 0.1428571 0.3329674 0.8741980), wk = 0.0058309 k( 44) = ( 0.1428571 0.3329674 -0.8105528), wk = 0.0058309 k( 45) = ( 0.1428571 0.3329674 -0.5297610), wk = 0.0058309 k( 46) = ( 0.1428571 0.3329674 -0.2489692), wk = 0.0058309 k( 47) = ( 0.1428571 0.6022975 0.1112285), wk = 0.0058309 k( 48) = ( 0.1428571 0.6022975 0.3920203), wk = 0.0058309 k( 49) = ( 0.1428571 0.6022975 0.6728121), wk = 0.0058309 k( 50) = ( 0.1428571 0.6022975 0.9536039), wk = 0.0058309 k( 51) = ( 0.1428571 0.6022975 -0.7311469), wk = 0.0058309 k( 52) = ( 0.1428571 0.6022975 -0.4503551), wk = 0.0058309 k( 53) = ( 0.1428571 0.6022975 -0.1695633), wk = 0.0058309 k( 54) = ( 0.1428571 -1.0136834 -0.3652071), wk = 0.0058309 k( 55) = ( 0.1428571 -1.0136834 -0.0844153), wk = 0.0058309 k( 56) = ( 0.1428571 -1.0136834 0.1963765), wk = 0.0058309 k( 57) = ( 0.1428571 -1.0136834 0.4771683), wk = 0.0058309 k( 58) = ( 0.1428571 -1.0136834 -1.2075826), wk = 0.0058309 k( 59) = ( 0.1428571 -1.0136834 -0.9267907), wk = 0.0058309 k( 60) = ( 0.1428571 -1.0136834 -0.6459989), wk = 0.0058309 k( 61) = ( 0.1428571 -0.7443533 -0.2858012), wk = 0.0058309 k( 62) = ( 0.1428571 -0.7443533 -0.0050094), wk = 0.0058309 k( 63) = ( 0.1428571 -0.7443533 0.2757824), wk = 0.0058309 k( 64) = ( 0.1428571 -0.7443533 0.5565742), wk = 0.0058309 k( 65) = ( 0.1428571 -0.7443533 -1.1281766), wk = 0.0058309 k( 66) = ( 0.1428571 -0.7443533 -0.8473848), wk = 0.0058309 k( 67) = ( 0.1428571 -0.7443533 -0.5665930), wk = 0.0058309 k( 68) = ( 0.1428571 -0.4750231 -0.2063952), wk = 0.0058309 k( 69) = ( 0.1428571 -0.4750231 0.0743966), wk = 0.0058309 k( 70) = ( 0.1428571 -0.4750231 0.3551884), wk = 0.0058309 k( 71) = ( 0.1428571 -0.4750231 0.6359802), wk = 0.0058309 k( 72) = ( 0.1428571 -0.4750231 -1.0487707), wk = 0.0058309 k( 73) = ( 0.1428571 -0.4750231 -0.7679789), wk = 0.0058309 k( 74) = ( 0.1428571 -0.4750231 -0.4871871), wk = 0.0058309 k( 75) = ( 0.2857143 -0.4113859 -0.2539786), wk = 0.0058309 k( 76) = ( 0.2857143 -0.4113859 0.0268132), wk = 0.0058309 k( 77) = ( 0.2857143 -0.4113859 0.3076050), wk = 0.0058309 k( 78) = ( 0.2857143 -0.4113859 0.5883968), wk = 0.0058309 k( 79) = ( 0.2857143 -0.4113859 -1.0963540), wk = 0.0058309 k( 80) = ( 0.2857143 -0.4113859 -0.8155622), wk = 0.0058309 k( 81) = ( 0.2857143 -0.4113859 -0.5347704), wk = 0.0058309 k( 82) = ( 0.2857143 -0.1420557 -0.1745727), wk = 0.0058309 k( 83) = ( 0.2857143 -0.1420557 0.1062191), wk = 0.0058309 k( 84) = ( 0.2857143 -0.1420557 0.3870109), wk = 0.0058309 k( 85) = ( 0.2857143 -0.1420557 0.6678028), wk = 0.0058309 k( 86) = ( 0.2857143 -0.1420557 -1.0169481), wk = 0.0058309 k( 87) = ( 0.2857143 -0.1420557 -0.7361563), wk = 0.0058309 k( 88) = ( 0.2857143 -0.1420557 -0.4553645), wk = 0.0058309 k( 89) = ( 0.2857143 0.1272744 -0.0951667), wk = 0.0058309 k( 90) = ( 0.2857143 0.1272744 0.1856251), wk = 0.0058309 k( 91) = ( 0.2857143 0.1272744 0.4664169), wk = 0.0058309 k( 92) = ( 0.2857143 0.1272744 0.7472087), wk = 0.0058309 k( 93) = ( 0.2857143 0.1272744 -0.9375421), wk = 0.0058309 k( 94) = ( 0.2857143 0.1272744 -0.6567503), wk = 0.0058309 k( 95) = ( 0.2857143 0.1272744 -0.3759585), wk = 0.0058309 k( 96) = ( 0.2857143 0.3966046 -0.0157608), wk = 0.0058309 k( 97) = ( 0.2857143 0.3966046 0.2650310), wk = 0.0058309 k( 98) = ( 0.2857143 0.3966046 0.5458228), wk = 0.0058309 k( 99) = ( 0.2857143 0.3966046 0.8266146), wk = 0.0058309 k( 100) = ( 0.2857143 0.3966046 -0.8581362), wk = 0.0058309 k( 101) = ( 0.2857143 0.3966046 -0.5773444), wk = 0.0058309 k( 102) = ( 0.2857143 0.3966046 -0.2965526), wk = 0.0058309 k( 103) = ( 0.2857143 -1.2193764 -0.4921964), wk = 0.0058309 k( 104) = ( 0.2857143 -1.2193764 -0.2114046), wk = 0.0058309 k( 105) = ( 0.2857143 -1.2193764 0.0693872), wk = 0.0058309 k( 106) = ( 0.2857143 -1.2193764 0.3501790), wk = 0.0058309 k( 107) = ( 0.2857143 -1.2193764 -1.3345719), wk = 0.0058309 k( 108) = ( 0.2857143 -1.2193764 -1.0537801), wk = 0.0058309 k( 109) = ( 0.2857143 -1.2193764 -0.7729882), wk = 0.0058309 k( 110) = ( 0.2857143 -0.9500462 -0.4127905), wk = 0.0058309 k( 111) = ( 0.2857143 -0.9500462 -0.1319987), wk = 0.0058309 k( 112) = ( 0.2857143 -0.9500462 0.1487931), wk = 0.0058309 k( 113) = ( 0.2857143 -0.9500462 0.4295849), wk = 0.0058309 k( 114) = ( 0.2857143 -0.9500462 -1.2551659), wk = 0.0058309 k( 115) = ( 0.2857143 -0.9500462 -0.9743741), wk = 0.0058309 k( 116) = ( 0.2857143 -0.9500462 -0.6935823), wk = 0.0058309 k( 117) = ( 0.2857143 -0.6807161 -0.3333846), wk = 0.0058309 k( 118) = ( 0.2857143 -0.6807161 -0.0525927), wk = 0.0058309 k( 119) = ( 0.2857143 -0.6807161 0.2281991), wk = 0.0058309 k( 120) = ( 0.2857143 -0.6807161 0.5089909), wk = 0.0058309 k( 121) = ( 0.2857143 -0.6807161 -1.1757600), wk = 0.0058309 k( 122) = ( 0.2857143 -0.6807161 -0.8949682), wk = 0.0058309 k( 123) = ( 0.2857143 -0.6807161 -0.6141764), wk = 0.0058309 k( 124) = ( 0.4285714 -0.6170789 -0.3809679), wk = 0.0058309 k( 125) = ( 0.4285714 -0.6170789 -0.1001761), wk = 0.0058309 k( 126) = ( 0.4285714 -0.6170789 0.1806157), wk = 0.0058309 k( 127) = ( 0.4285714 -0.6170789 0.4614075), wk = 0.0058309 k( 128) = ( 0.4285714 -0.6170789 -1.2233433), wk = 0.0058309 k( 129) = ( 0.4285714 -0.6170789 -0.9425515), wk = 0.0058309 k( 130) = ( 0.4285714 -0.6170789 -0.6617597), wk = 0.0058309 k( 131) = ( 0.4285714 -0.3477487 -0.3015620), wk = 0.0058309 k( 132) = ( 0.4285714 -0.3477487 -0.0207702), wk = 0.0058309 k( 133) = ( 0.4285714 -0.3477487 0.2600216), wk = 0.0058309 k( 134) = ( 0.4285714 -0.3477487 0.5408134), wk = 0.0058309 k( 135) = ( 0.4285714 -0.3477487 -1.1439374), wk = 0.0058309 k( 136) = ( 0.4285714 -0.3477487 -0.8631456), wk = 0.0058309 k( 137) = ( 0.4285714 -0.3477487 -0.5823538), wk = 0.0058309 k( 138) = ( 0.4285714 -0.0784185 -0.2221560), wk = 0.0058309 k( 139) = ( 0.4285714 -0.0784185 0.0586358), wk = 0.0058309 k( 140) = ( 0.4285714 -0.0784185 0.3394276), wk = 0.0058309 k( 141) = ( 0.4285714 -0.0784185 0.6202194), wk = 0.0058309 k( 142) = ( 0.4285714 -0.0784185 -1.0645314), wk = 0.0058309 k( 143) = ( 0.4285714 -0.0784185 -0.7837396), wk = 0.0058309 k( 144) = ( 0.4285714 -0.0784185 -0.5029478), wk = 0.0058309 k( 145) = ( 0.4285714 0.1909116 -0.1427501), wk = 0.0058309 k( 146) = ( 0.4285714 0.1909116 0.1380417), wk = 0.0058309 k( 147) = ( 0.4285714 0.1909116 0.4188335), wk = 0.0058309 k( 148) = ( 0.4285714 0.1909116 0.6996253), wk = 0.0058309 k( 149) = ( 0.4285714 0.1909116 -0.9851255), wk = 0.0058309 k( 150) = ( 0.4285714 0.1909116 -0.7043337), wk = 0.0058309 k( 151) = ( 0.4285714 0.1909116 -0.4235419), wk = 0.0058309 k( 152) = ( 0.4285714 -1.4250693 -0.6191857), wk = 0.0058309 k( 153) = ( 0.4285714 -1.4250693 -0.3383939), wk = 0.0058309 k( 154) = ( 0.4285714 -1.4250693 -0.0576021), wk = 0.0058309 k( 155) = ( 0.4285714 -1.4250693 0.2231897), wk = 0.0058309 k( 156) = ( 0.4285714 -1.4250693 -1.4615612), wk = 0.0058309 k( 157) = ( 0.4285714 -1.4250693 -1.1807694), wk = 0.0058309 k( 158) = ( 0.4285714 -1.4250693 -0.8999776), wk = 0.0058309 k( 159) = ( 0.4285714 -1.1557392 -0.5397798), wk = 0.0058309 k( 160) = ( 0.4285714 -1.1557392 -0.2589880), wk = 0.0058309 k( 161) = ( 0.4285714 -1.1557392 0.0218038), wk = 0.0058309 k( 162) = ( 0.4285714 -1.1557392 0.3025956), wk = 0.0058309 k( 163) = ( 0.4285714 -1.1557392 -1.3821552), wk = 0.0058309 k( 164) = ( 0.4285714 -1.1557392 -1.1013634), wk = 0.0058309 k( 165) = ( 0.4285714 -1.1557392 -0.8205716), wk = 0.0058309 k( 166) = ( 0.4285714 -0.8864090 -0.4603739), wk = 0.0058309 k( 167) = ( 0.4285714 -0.8864090 -0.1795821), wk = 0.0058309 k( 168) = ( 0.4285714 -0.8864090 0.1012098), wk = 0.0058309 k( 169) = ( 0.4285714 -0.8864090 0.3820016), wk = 0.0058309 k( 170) = ( 0.4285714 -0.8864090 -1.3027493), wk = 0.0058309 k( 171) = ( 0.4285714 -0.8864090 -1.0219575), wk = 0.0058309 k( 172) = ( 0.4285714 -0.8864090 -0.7411657), wk = 0.0058309 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0058309 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0058309 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0058309 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0058309 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0058309 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0058309 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0058309 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0058309 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0058309 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0058309 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0058309 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0058309 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0058309 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0058309 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0058309 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0058309 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0058309 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0058309 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0058309 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0058309 k( 26) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0058309 k( 27) = ( 0.1428571 -0.0000000 0.1428571), wk = 0.0058309 k( 28) = ( 0.1428571 -0.0000000 0.2857143), wk = 0.0058309 k( 29) = ( 0.1428571 -0.0000000 0.4285714), wk = 0.0058309 k( 30) = ( 0.1428571 -0.0000000 -0.4285714), wk = 0.0058309 k( 31) = ( 0.1428571 -0.0000000 -0.2857143), wk = 0.0058309 k( 32) = ( 0.1428571 -0.0000000 -0.1428571), wk = 0.0058309 k( 33) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0058309 k( 35) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0058309 k( 36) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0058309 k( 37) = ( 0.1428571 0.1428571 -0.4285714), wk = 0.0058309 k( 38) = ( 0.1428571 0.1428571 -0.2857143), wk = 0.0058309 k( 39) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0058309 k( 40) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0058309 k( 41) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0058309 k( 42) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0058309 k( 43) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0058309 k( 44) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0058309 k( 45) = ( 0.1428571 0.2857143 -0.2857143), wk = 0.0058309 k( 46) = ( 0.1428571 0.2857143 -0.1428571), wk = 0.0058309 k( 47) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0058309 k( 48) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0058309 k( 49) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0058309 k( 50) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0058309 k( 51) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0058309 k( 52) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0058309 k( 53) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0058309 k( 54) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0058309 k( 55) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0058309 k( 56) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0058309 k( 57) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0058309 k( 58) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0058309 k( 59) = ( 0.1428571 -0.4285714 -0.2857143), wk = 0.0058309 k( 60) = ( 0.1428571 -0.4285714 -0.1428571), wk = 0.0058309 k( 61) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0058309 k( 62) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0058309 k( 63) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0058309 k( 64) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0058309 k( 65) = ( 0.1428571 -0.2857143 -0.4285714), wk = 0.0058309 k( 66) = ( 0.1428571 -0.2857143 -0.2857143), wk = 0.0058309 k( 67) = ( 0.1428571 -0.2857143 -0.1428571), wk = 0.0058309 k( 68) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0058309 k( 70) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0058309 k( 71) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0058309 k( 72) = ( 0.1428571 -0.1428571 -0.4285714), wk = 0.0058309 k( 73) = ( 0.1428571 -0.1428571 -0.2857143), wk = 0.0058309 k( 74) = ( 0.1428571 -0.1428571 -0.1428571), wk = 0.0058309 k( 75) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0058309 k( 76) = ( 0.2857143 -0.0000000 0.1428571), wk = 0.0058309 k( 77) = ( 0.2857143 -0.0000000 0.2857143), wk = 0.0058309 k( 78) = ( 0.2857143 -0.0000000 0.4285714), wk = 0.0058309 k( 79) = ( 0.2857143 -0.0000000 -0.4285714), wk = 0.0058309 k( 80) = ( 0.2857143 -0.0000000 -0.2857143), wk = 0.0058309 k( 81) = ( 0.2857143 -0.0000000 -0.1428571), wk = 0.0058309 k( 82) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0058309 k( 83) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0058309 k( 84) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0058309 k( 85) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0058309 k( 86) = ( 0.2857143 0.1428571 -0.4285714), wk = 0.0058309 k( 87) = ( 0.2857143 0.1428571 -0.2857143), wk = 0.0058309 k( 88) = ( 0.2857143 0.1428571 -0.1428571), wk = 0.0058309 k( 89) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0058309 k( 90) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0058309 k( 91) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0058309 k( 92) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0058309 k( 93) = ( 0.2857143 0.2857143 -0.4285714), wk = 0.0058309 k( 94) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0058309 k( 95) = ( 0.2857143 0.2857143 -0.1428571), wk = 0.0058309 k( 96) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0058309 k( 97) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0058309 k( 98) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0058309 k( 99) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0058309 k( 100) = ( 0.2857143 0.4285714 -0.4285714), wk = 0.0058309 k( 101) = ( 0.2857143 0.4285714 -0.2857143), wk = 0.0058309 k( 102) = ( 0.2857143 0.4285714 -0.1428571), wk = 0.0058309 k( 103) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0058309 k( 104) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0058309 k( 105) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0058309 k( 106) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0058309 k( 107) = ( 0.2857143 -0.4285714 -0.4285714), wk = 0.0058309 k( 108) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0058309 k( 109) = ( 0.2857143 -0.4285714 -0.1428571), wk = 0.0058309 k( 110) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0058309 k( 112) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0058309 k( 113) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0058309 k( 114) = ( 0.2857143 -0.2857143 -0.4285714), wk = 0.0058309 k( 115) = ( 0.2857143 -0.2857143 -0.2857143), wk = 0.0058309 k( 116) = ( 0.2857143 -0.2857143 -0.1428571), wk = 0.0058309 k( 117) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0058309 k( 118) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0058309 k( 119) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0058309 k( 120) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0058309 k( 121) = ( 0.2857143 -0.1428571 -0.4285714), wk = 0.0058309 k( 122) = ( 0.2857143 -0.1428571 -0.2857143), wk = 0.0058309 k( 123) = ( 0.2857143 -0.1428571 -0.1428571), wk = 0.0058309 k( 124) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0058309 k( 125) = ( 0.4285714 0.0000000 0.1428571), wk = 0.0058309 k( 126) = ( 0.4285714 0.0000000 0.2857143), wk = 0.0058309 k( 127) = ( 0.4285714 0.0000000 0.4285714), wk = 0.0058309 k( 128) = ( 0.4285714 0.0000000 -0.4285714), wk = 0.0058309 k( 129) = ( 0.4285714 0.0000000 -0.2857143), wk = 0.0058309 k( 130) = ( 0.4285714 0.0000000 -0.1428571), wk = 0.0058309 k( 131) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0058309 k( 132) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0058309 k( 133) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0058309 k( 134) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0058309 k( 135) = ( 0.4285714 0.1428571 -0.4285714), wk = 0.0058309 k( 136) = ( 0.4285714 0.1428571 -0.2857143), wk = 0.0058309 k( 137) = ( 0.4285714 0.1428571 -0.1428571), wk = 0.0058309 k( 138) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0058309 k( 139) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0058309 k( 140) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0058309 k( 141) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0058309 k( 142) = ( 0.4285714 0.2857143 -0.4285714), wk = 0.0058309 k( 143) = ( 0.4285714 0.2857143 -0.2857143), wk = 0.0058309 k( 144) = ( 0.4285714 0.2857143 -0.1428571), wk = 0.0058309 k( 145) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0058309 k( 146) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0058309 k( 147) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0058309 k( 148) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0058309 k( 149) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0058309 k( 150) = ( 0.4285714 0.4285714 -0.2857143), wk = 0.0058309 k( 151) = ( 0.4285714 0.4285714 -0.1428571), wk = 0.0058309 k( 152) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0058309 k( 154) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0058309 k( 155) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0058309 k( 156) = ( 0.4285714 -0.4285714 -0.4285714), wk = 0.0058309 k( 157) = ( 0.4285714 -0.4285714 -0.2857143), wk = 0.0058309 k( 158) = ( 0.4285714 -0.4285714 -0.1428571), wk = 0.0058309 k( 159) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0058309 k( 160) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0058309 k( 161) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0058309 k( 162) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0058309 k( 163) = ( 0.4285714 -0.2857143 -0.4285714), wk = 0.0058309 k( 164) = ( 0.4285714 -0.2857143 -0.2857143), wk = 0.0058309 k( 165) = ( 0.4285714 -0.2857143 -0.1428571), wk = 0.0058309 k( 166) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0058309 k( 167) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0058309 k( 168) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0058309 k( 169) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0058309 k( 170) = ( 0.4285714 -0.1428571 -0.4285714), wk = 0.0058309 k( 171) = ( 0.4285714 -0.1428571 -0.2857143), wk = 0.0058309 k( 172) = ( 0.4285714 -0.1428571 -0.1428571), wk = 0.0058309 Dense grid: 73269 G-vectors FFT dimensions: ( 81, 75, 48) Smooth grid: 30943 G-vectors FFT dimensions: ( 64, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 220, 28) NL pseudopotentials 0.14 Mb ( 110, 86) Each V/rho on FFT grid 0.19 Mb ( 12150) Each G-vector array 0.02 Mb ( 2037) G-vector shells 0.01 Mb ( 1872) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 220, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.07 Mb ( 86, 2, 28) Arrays for rho mixing 1.48 Mb ( 12150, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 19.99978, renormalised to 20.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 23.8 secs total energy = -81.18861863 Ry Harris-Foulkes estimate = -81.65537750 Ry estimated scf accuracy < 0.65918751 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 3.7 total cpu time spent up to now is 41.4 secs total energy = -81.25313080 Ry Harris-Foulkes estimate = -81.75074973 Ry estimated scf accuracy < 1.09480277 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 2.0 total cpu time spent up to now is 56.1 secs total energy = -81.46964098 Ry Harris-Foulkes estimate = -81.48272281 Ry estimated scf accuracy < 0.02786736 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 3.5 total cpu time spent up to now is 72.2 secs total energy = -81.47625277 Ry Harris-Foulkes estimate = -81.47704925 Ry estimated scf accuracy < 0.00196658 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.83E-06, avg # of iterations = 4.6 total cpu time spent up to now is 89.2 secs total energy = -81.47661184 Ry Harris-Foulkes estimate = -81.47661608 Ry estimated scf accuracy < 0.00004051 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-07, avg # of iterations = 2.5 total cpu time spent up to now is 104.1 secs total energy = -81.47661880 Ry Harris-Foulkes estimate = -81.47661865 Ry estimated scf accuracy < 0.00000168 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-09, avg # of iterations = 2.0 total cpu time spent up to now is 117.9 secs total energy = -81.47661908 Ry Harris-Foulkes estimate = -81.47661907 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-10, avg # of iterations = 2.1 total cpu time spent up to now is 132.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3861 PWs) bands (ev): -12.1382 -12.1382 -9.5152 -9.5152 -8.0837 -8.0837 -3.2695 -3.2695 -2.6943 -2.6943 -1.1615 -1.1615 1.0018 1.0018 1.7180 1.7180 2.1259 2.1259 2.4547 2.4547 5.2863 5.2863 7.0947 7.0947 7.5826 7.5826 8.2786 8.2786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2808 ( 3867 PWs) bands (ev): -12.0870 -12.0863 -9.5214 -9.5204 -8.0795 -8.0783 -3.3433 -3.3368 -2.7218 -2.6991 -1.2957 -1.2822 0.9957 1.0458 1.5497 1.6751 1.9710 2.0021 2.2488 2.3658 5.1682 5.2453 6.9501 6.9584 7.9367 7.9866 8.8028 8.8157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5616 ( 3863 PWs) bands (ev): -11.9647 -11.9637 -9.5291 -9.5278 -8.0946 -8.0926 -3.5050 -3.4939 -2.6815 -2.6346 -1.5743 -1.5280 0.7646 0.8356 1.2639 1.3744 1.7516 1.7725 2.0541 2.1634 5.3435 5.4371 6.7929 6.8314 8.2162 8.2533 9.1913 9.2035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8424 ( 3860 PWs) bands (ev): -11.8586 -11.8581 -9.5301 -9.5296 -8.1330 -8.1320 -3.6170 -3.6116 -2.5616 -2.5265 -1.7355 -1.6961 0.3523 0.3758 1.0776 1.1119 1.6288 1.6348 2.0314 2.0672 5.6908 5.7346 6.8464 6.8732 8.0050 8.0102 9.0679 9.0766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2693 0.0794 ( 3867 PWs) bands (ev): -12.0870 -12.0863 -9.5214 -9.5204 -8.0795 -8.0783 -3.3433 -3.3368 -2.7218 -2.6991 -1.2957 -1.2822 0.9957 1.0458 1.5497 1.6751 1.9710 2.0021 2.2488 2.3658 5.1682 5.2453 6.9501 6.9584 7.9367 7.9866 8.8027 8.8157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2693 0.3602 ( 3877 PWs) bands (ev): -12.0099 -12.0099 -9.4913 -9.4913 -8.1445 -8.1445 -3.3958 -3.3958 -2.7634 -2.7634 -1.5054 -1.5054 1.0279 1.0279 1.5054 1.5054 1.8799 1.8799 2.1241 2.1241 5.0687 5.0687 6.9710 6.9710 8.2890 8.2891 9.5306 9.5309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2693 0.6410 ( 3855 PWs) bands (ev): -11.8931 -11.8929 -9.4969 -9.4965 -8.1612 -8.1605 -3.5602 -3.5564 -2.6647 -2.6447 -1.7209 -1.6969 0.7371 0.7596 1.1027 1.1855 1.6052 1.6931 1.9016 1.9547 5.4014 5.4293 6.9353 6.9502 8.6147 8.6862 9.4551 9.5276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2693 0.9218 ( 3868 PWs) bands (ev): -11.8257 -11.8254 -9.5300 -9.5296 -8.1171 -8.1167 -3.6925 -3.6911 -2.4870 -2.4741 -1.7517 -1.7401 0.3595 0.3761 0.8507 0.9304 1.4505 1.5963 1.8243 1.9187 5.7666 5.7913 6.9147 6.9306 8.3801 8.4242 9.5186 9.5500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2693-0.7630 ( 3869 PWs) bands (ev): -11.8660 -11.8649 -9.5704 -9.5690 -8.0195 -8.0173 -3.7108 -3.7005 -2.4925 -2.4227 -1.6619 -1.5976 0.4103 0.4552 0.8764 0.9238 1.4581 1.6377 1.8116 1.9784 5.7000 5.8032 6.6866 6.7521 8.3039 8.3322 9.5917 9.6235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2693-0.4822 ( 3857 PWs) bands (ev): -11.9780 -11.9764 -9.5884 -9.5862 -7.9536 -7.9508 -3.5988 -3.5845 -2.5853 -2.5254 -1.4312 -1.3956 0.7137 0.8495 1.1135 1.2210 1.5536 1.7239 1.9221 2.1016 5.3980 5.5800 6.6234 6.7037 8.5338 8.5491 9.3625 9.4216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2693-0.2014 ( 3869 PWs) bands (ev): -12.0733 -12.0720 -9.5665 -9.5645 -7.9898 -7.9876 -3.4306 -3.4199 -2.6530 -2.6135 -1.2515 -1.2391 0.8766 0.9938 1.4065 1.5978 1.7766 1.9070 2.1139 2.2795 5.2760 5.4459 6.7698 6.8155 8.2876 8.3426 8.9256 8.9422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5387 0.1588 ( 3863 PWs) bands (ev): -11.9647 -11.9637 -9.5291 -9.5278 -8.0946 -8.0926 -3.5050 -3.4939 -2.6815 -2.6346 -1.5743 -1.5280 0.7646 0.8356 1.2639 1.3744 1.7516 1.7725 2.0541 2.1634 5.3435 5.4371 6.7929 6.8314 8.2162 8.2534 9.1913 9.2034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5387 0.4396 ( 3855 PWs) bands (ev): -11.8931 -11.8929 -9.4969 -9.4965 -8.1612 -8.1605 -3.5602 -3.5564 -2.6647 -2.6447 -1.7209 -1.6969 0.7371 0.7596 1.1027 1.1856 1.6052 1.6931 1.9016 1.9547 5.4014 5.4293 6.9353 6.9502 8.6147 8.6862 9.4551 9.5276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5387 0.7204 ( 3856 PWs) bands (ev): -11.8148 -11.8148 -9.5155 -9.5155 -8.1154 -8.1154 -3.7338 -3.7338 -2.4748 -2.4748 -1.7695 -1.7695 0.5876 0.5876 0.6876 0.6876 1.4225 1.4225 1.7423 1.7423 5.7062 5.7062 7.0012 7.0012 9.3593 9.3593 9.6662 9.6663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5387 1.0012 ( 3872 PWs) bands (ev): -11.7915 -11.7910 -9.5673 -9.5667 -7.9848 -7.9840 -3.8861 -3.8826 -2.2947 -2.2573 -1.7308 -1.6982 0.2959 0.3593 0.4282 0.5050 1.3315 1.3983 1.6756 1.7244 5.7248 5.7521 6.8207 6.8369 9.2100 9.2630 9.8829 9.9131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5387-0.6836 ( 3869 PWs) bands (ev): -11.8418 -11.8406 -9.6157 -9.6140 -7.8569 -7.8547 -3.9063 -3.8955 -2.3145 -2.2447 -1.6003 -1.5529 0.2948 0.3967 0.5271 0.6428 1.3638 1.5049 1.6942 1.8188 5.4838 5.6000 6.4629 6.5261 9.0095 9.0337 9.6663 9.6917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5387-0.4028 ( 3874 PWs) bands (ev): -11.9247 -11.9229 -9.6262 -9.6238 -7.8415 -7.8387 -3.7809 -3.7661 -2.4436 -2.3803 -1.4426 -1.4214 0.5291 0.6991 0.8086 0.8902 1.4215 1.5960 1.8049 1.9157 5.3700 5.5722 6.4017 6.4975 8.9760 8.9872 9.5137 9.5403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5387-0.1220 ( 3857 PWs) bands (ev): -11.9780 -11.9764 -9.5884 -9.5862 -7.9536 -7.9508 -3.5988 -3.5845 -2.5853 -2.5254 -1.4312 -1.3956 0.7137 0.8495 1.1135 1.2210 1.5536 1.7239 1.9221 2.1016 5.3980 5.5800 6.6234 6.7037 8.5338 8.5491 9.3626 9.4216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8080 0.2382 ( 3860 PWs) bands (ev): -11.8586 -11.8581 -9.5301 -9.5296 -8.1330 -8.1320 -3.6170 -3.6116 -2.5616 -2.5265 -1.7355 -1.6961 0.3523 0.3758 1.0776 1.1119 1.6288 1.6348 2.0314 2.0672 5.6908 5.7345 6.8464 6.8732 8.0049 8.0102 9.0679 9.0766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8080 0.5190 ( 3868 PWs) bands (ev): -11.8257 -11.8254 -9.5300 -9.5296 -8.1171 -8.1167 -3.6925 -3.6911 -2.4870 -2.4741 -1.7517 -1.7401 0.3595 0.3761 0.8507 0.9304 1.4505 1.5963 1.8243 1.9188 5.7666 5.7913 6.9148 6.9306 8.3801 8.4242 9.5186 9.5500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8080 0.7998 ( 3872 PWs) bands (ev): -11.7915 -11.7910 -9.5673 -9.5667 -7.9848 -7.9840 -3.8861 -3.8826 -2.2947 -2.2573 -1.7308 -1.6982 0.2959 0.3593 0.4282 0.5050 1.3315 1.3983 1.6756 1.7244 5.7248 5.7521 6.8207 6.8369 9.2101 9.2630 9.8829 9.9131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8080 1.0806 ( 3856 PWs) bands (ev): -11.7812 -11.7812 -9.6105 -9.6105 -7.8291 -7.8291 -4.0387 -4.0387 -2.1057 -2.1057 -1.6758 -1.6758 0.0351 0.0351 0.4242 0.4242 1.3678 1.3678 1.7056 1.7056 5.4369 5.4369 6.4696 6.4696 9.3484 9.3484 9.8159 9.8159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8080-0.6042 ( 3881 PWs) bands (ev): -11.8039 -11.8032 -9.6318 -9.6308 -7.7700 -7.7688 -4.0491 -4.0423 -2.1469 -2.1028 -1.6316 -1.6046 0.0150 0.0652 0.4689 0.5342 1.3777 1.4318 1.7343 1.7790 5.2874 5.3618 6.2388 6.2786 9.0804 9.0878 9.7008 9.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8080-0.3234 ( 3869 PWs) bands (ev): -11.8418 -11.8406 -9.6157 -9.6140 -7.8569 -7.8547 -3.9063 -3.8955 -2.3145 -2.2447 -1.6003 -1.5529 0.2948 0.3967 0.5271 0.6428 1.3638 1.5049 1.6942 1.8188 5.4838 5.6000 6.4629 6.5261 9.0095 9.0337 9.6663 9.6917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8080-0.0426 ( 3869 PWs) bands (ev): -11.8660 -11.8649 -9.5704 -9.5690 -8.0195 -8.0173 -3.7108 -3.7005 -2.4925 -2.4227 -1.6619 -1.5976 0.4103 0.4552 0.8764 0.9238 1.4581 1.6377 1.8116 1.9784 5.7000 5.8032 6.6866 6.7521 8.3039 8.3322 9.5917 9.6235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2057-0.1270 ( 3867 PWs) bands (ev): -12.0870 -12.0863 -9.5214 -9.5204 -8.0795 -8.0783 -3.3433 -3.3368 -2.7218 -2.6991 -1.2957 -1.2822 0.9957 1.0458 1.5497 1.6751 1.9710 2.0021 2.2488 2.3658 5.1682 5.2453 6.9501 6.9584 7.9367 7.9866 8.8027 8.8157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2057 0.1538 ( 3847 PWs) bands (ev): -12.0883 -12.0871 -9.4770 -9.4763 -8.0744 -8.0738 -3.4312 -3.4207 -2.7136 -2.7072 -1.2107 -1.1952 0.9607 0.9659 1.4392 1.6654 1.8229 1.8811 2.1477 2.3885 5.3043 5.3215 6.9794 6.9888 8.1029 8.1332 8.7304 8.7376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2057 0.4346 ( 3860 PWs) bands (ev): -12.0022 -12.0007 -9.4577 -9.4564 -8.0697 -8.0683 -3.6041 -3.5897 -2.7180 -2.6958 -1.3778 -1.3569 0.8255 0.9060 1.2308 1.4172 1.5831 1.6624 2.0286 2.2316 5.2761 5.3549 6.7962 6.8225 8.4337 8.4381 9.2624 9.3027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2057 0.7154 ( 3864 PWs) bands (ev): -11.8863 -11.8851 -9.4725 -9.4713 -8.0961 -8.0943 -3.7211 -3.7089 -2.6470 -2.6039 -1.6471 -1.6048 0.5553 0.6270 1.0192 1.1118 1.4686 1.6103 1.9185 2.0768 5.4711 5.5550 6.6631 6.7175 8.1549 8.1757 9.6160 9.6288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2057-0.9694 ( 3859 PWs) bands (ev): -11.8300 -11.8297 -9.5100 -9.5097 -8.1310 -8.1305 -3.6985 -3.6946 -2.5445 -2.5288 -1.7335 -1.7190 0.3419 0.3662 0.9636 1.0299 1.4131 1.5857 1.8789 1.9880 5.7277 5.7520 6.8037 6.8327 8.1843 8.2150 9.5336 9.5514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2057-0.6886 ( 3856 PWs) bands (ev): -11.8831 -11.8827 -9.5473 -9.5466 -8.1222 -8.1209 -3.5605 -3.5577 -2.6087 -2.5605 -1.6997 -1.6456 0.5243 0.5589 1.1445 1.2176 1.5182 1.6725 1.9038 1.9699 5.6049 5.6492 6.8467 6.8666 8.5853 8.6566 9.2997 9.3809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2057-0.4078 ( 3870 PWs) bands (ev): -11.9990 -11.9984 -9.5541 -9.5528 -8.0912 -8.0893 -3.3962 -3.3962 -2.7157 -2.6664 -1.5278 -1.4822 0.8953 0.9668 1.4620 1.4716 1.8047 1.9072 2.0245 2.0885 5.2396 5.3146 6.8334 6.8552 8.4114 8.4741 9.4617 9.4628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0636-0.0476 ( 3861 PWs) bands (ev): -12.1230 -12.1223 -9.6089 -9.6069 -7.9937 -7.9915 -3.2692 -3.2691 -2.6392 -2.5994 -1.2136 -1.2088 0.9265 1.0300 1.6569 1.6634 2.1096 2.1209 2.3937 2.4062 5.2229 5.3842 6.7848 6.7958 7.8953 7.9890 8.4990 8.5229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0636 0.2332 ( 3867 PWs) bands (ev): -12.0870 -12.0863 -9.5214 -9.5204 -8.0795 -8.0783 -3.3433 -3.3368 -2.7218 -2.6991 -1.2957 -1.2822 0.9957 1.0458 1.5497 1.6751 1.9710 2.0021 2.2488 2.3658 5.1682 5.2453 6.9501 6.9584 7.9367 7.9866 8.8028 8.8157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0636 0.5140 ( 3847 PWs) bands (ev): -11.9751 -11.9743 -9.4710 -9.4706 -8.1429 -8.1424 -3.5089 -3.4974 -2.7248 -2.7224 -1.5659 -1.5525 0.8817 0.9186 1.2924 1.4389 1.7813 1.7947 2.0801 2.2319 5.1988 5.2081 6.8928 6.8936 8.1553 8.1884 9.2026 9.2082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0636 0.7948 ( 3865 PWs) bands (ev): -11.8658 -11.8653 -9.4948 -9.4945 -8.1594 -8.1589 -3.6215 -3.6138 -2.5875 -2.5717 -1.7893 -1.7656 0.5252 0.5854 1.0294 1.1315 1.6338 1.6945 1.9663 2.0748 5.5686 5.6052 6.8733 6.8937 8.0020 8.0119 9.0317 9.0412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0636-0.8900 ( 3864 PWs) bands (ev): -11.8494 -11.8490 -9.5722 -9.5717 -8.1020 -8.1012 -3.6104 -3.6078 -2.4550 -2.4205 -1.7769 -1.7412 0.3079 0.3572 1.0015 1.0461 1.5919 1.6495 1.9393 2.0023 5.8277 5.8690 6.9184 6.9450 8.0106 8.0233 9.0616 9.0697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0636-0.6092 ( 3875 PWs) bands (ev): -11.9404 -11.9393 -9.6474 -9.6458 -7.9972 -7.9948 -3.4965 -3.4873 -2.5060 -2.4258 -1.6252 -1.5485 0.5515 0.6558 1.1628 1.2374 1.7004 1.7567 1.9804 2.0486 5.6174 5.7317 6.7726 6.8287 8.3303 8.3584 9.1794 9.1972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0636-0.3284 ( 3879 PWs) bands (ev): -12.0608 -12.0598 -9.6644 -9.6622 -7.9468 -7.9440 -3.3417 -3.3351 -2.5891 -2.5268 -1.3755 -1.3407 0.8607 1.0030 1.4454 1.5272 1.9513 1.9854 2.1818 2.2296 5.2787 5.4463 6.7055 6.7519 8.2510 8.3416 9.0510 9.0853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3330 0.0318 ( 3879 PWs) bands (ev): -12.0608 -12.0598 -9.6644 -9.6622 -7.9468 -7.9440 -3.3417 -3.3351 -2.5891 -2.5268 -1.3755 -1.3407 0.8607 1.0030 1.4454 1.5272 1.9513 1.9854 2.1818 2.2296 5.2787 5.4463 6.7055 6.7519 8.2510 8.3416 9.0510 9.0853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3330 0.3126 ( 3870 PWs) bands (ev): -11.9990 -11.9984 -9.5541 -9.5528 -8.0912 -8.0893 -3.3962 -3.3962 -2.7157 -2.6664 -1.5278 -1.4822 0.8953 0.9668 1.4620 1.4716 1.8047 1.9072 2.0245 2.0885 5.2396 5.3146 6.8334 6.8552 8.4114 8.4741 9.4617 9.4629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3330 0.5934 ( 3855 PWs) bands (ev): -11.8931 -11.8929 -9.4969 -9.4965 -8.1612 -8.1605 -3.5602 -3.5564 -2.6647 -2.6447 -1.7209 -1.6969 0.7371 0.7596 1.1027 1.1856 1.6052 1.6931 1.9016 1.9547 5.4014 5.4293 6.9353 6.9502 8.6147 8.6862 9.4550 9.5276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3330 0.8742 ( 3872 PWs) bands (ev): -11.8237 -11.8235 -9.5386 -9.5383 -8.1112 -8.1111 -3.6895 -3.6895 -2.4273 -2.4245 -1.8150 -1.8023 0.4514 0.5026 0.7491 0.8491 1.4793 1.5808 1.7704 1.8378 5.7723 5.8051 6.9972 7.0134 8.4861 8.5352 9.5632 9.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3330-0.8106 ( 3866 PWs) bands (ev): -11.8491 -11.8482 -9.6428 -9.6418 -7.9641 -7.9631 -3.7022 -3.6944 -2.2630 -2.2082 -1.7689 -1.7167 0.3535 0.4098 0.7012 0.7894 1.4720 1.6186 1.7476 1.8655 5.7704 5.8320 6.9012 6.9453 8.4395 8.4665 9.6302 9.6554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3330-0.5298 ( 3875 PWs) bands (ev): -11.9461 -11.9446 -9.7311 -9.7292 -7.8295 -7.8271 -3.5922 -3.5788 -2.3182 -2.2393 -1.5926 -1.5358 0.5816 0.7116 0.9453 1.0617 1.5527 1.7575 1.8274 2.0008 5.4691 5.6133 6.6476 6.7333 8.5892 8.6124 9.6194 9.6669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3330-0.2490 ( 3869 PWs) bands (ev): -12.0380 -12.0365 -9.7412 -9.7388 -7.8254 -7.8224 -3.4291 -3.4179 -2.4435 -2.3769 -1.4063 -1.3832 0.7636 0.9359 1.3124 1.4312 1.7551 1.9333 2.0282 2.1471 5.2762 5.4852 6.5689 6.6639 8.5597 8.6182 9.3202 9.3412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6023 0.1112 ( 3875 PWs) bands (ev): -11.9404 -11.9393 -9.6474 -9.6458 -7.9972 -7.9948 -3.4965 -3.4873 -2.5060 -2.4258 -1.6252 -1.5485 0.5515 0.6557 1.1628 1.2374 1.7004 1.7567 1.9804 2.0486 5.6174 5.7317 6.7726 6.8287 8.3303 8.3584 9.1794 9.1971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6023 0.3920 ( 3856 PWs) bands (ev): -11.8831 -11.8827 -9.5473 -9.5466 -8.1222 -8.1209 -3.5605 -3.5577 -2.6087 -2.5605 -1.6997 -1.6456 0.5243 0.5589 1.1445 1.2176 1.5182 1.6725 1.9038 1.9699 5.6049 5.6492 6.8467 6.8667 8.5853 8.6566 9.2997 9.3809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6023 0.6728 ( 3872 PWs) bands (ev): -11.8158 -11.8158 -9.5113 -9.5112 -8.1181 -8.1179 -3.7367 -3.7366 -2.5127 -2.5102 -1.7235 -1.7195 0.4650 0.4827 0.7600 0.7730 1.4233 1.4466 1.7624 1.8187 5.7187 5.7269 6.9092 6.9136 9.2529 9.2643 9.4121 9.4194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6023 0.9536 ( 3872 PWs) bands (ev): -11.7915 -11.7910 -9.5673 -9.5667 -7.9848 -7.9840 -3.8861 -3.8826 -2.2947 -2.2573 -1.7308 -1.6982 0.2959 0.3593 0.4282 0.5050 1.3315 1.3983 1.6756 1.7244 5.7248 5.7521 6.8207 6.8369 9.2100 9.2630 9.8828 9.9130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6023-0.7311 ( 3864 PWs) bands (ev): -11.8288 -11.8278 -9.6676 -9.6667 -7.8147 -7.8145 -3.9018 -3.8913 -2.0890 -2.0852 -1.7111 -1.6950 0.2535 0.3649 0.4685 0.4863 1.3837 1.4835 1.7347 1.7721 5.4756 5.5205 6.5503 6.5878 9.0895 9.1099 9.9347 9.9370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6023-0.4504 ( 3873 PWs) bands (ev): -11.8974 -11.8959 -9.7389 -9.7374 -7.7436 -7.7423 -3.7761 -3.7609 -2.1400 -2.0851 -1.6615 -1.6235 0.4891 0.6105 0.6596 0.7062 1.4349 1.6046 1.8085 1.8741 5.3588 5.4635 6.4287 6.5006 8.8582 8.8727 9.8822 9.9177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6023-0.1696 ( 3875 PWs) bands (ev): -11.9461 -11.9446 -9.7311 -9.7292 -7.8295 -7.8271 -3.5922 -3.5788 -2.3182 -2.2393 -1.5926 -1.5358 0.5816 0.7116 0.9453 1.0617 1.5527 1.7575 1.8274 2.0008 5.4691 5.6133 6.6476 6.7333 8.5892 8.6124 9.6194 9.6669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0137-0.3652 ( 3864 PWs) bands (ev): -11.8494 -11.8490 -9.5722 -9.5717 -8.1020 -8.1012 -3.6104 -3.6078 -2.4550 -2.4205 -1.7769 -1.7412 0.3079 0.3572 1.0015 1.0461 1.5919 1.6495 1.9393 2.0023 5.8277 5.8690 6.9184 6.9450 8.0106 8.0233 9.0616 9.0697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0137-0.0844 ( 3859 PWs) bands (ev): -11.8300 -11.8297 -9.5100 -9.5097 -8.1310 -8.1305 -3.6985 -3.6946 -2.5445 -2.5288 -1.7335 -1.7190 0.3419 0.3662 0.9636 1.0299 1.4131 1.5857 1.8789 1.9880 5.7277 5.7520 6.8037 6.8327 8.1843 8.2150 9.5335 9.5514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0137 0.1964 ( 3869 PWs) bands (ev): -11.8054 -11.8047 -9.5072 -9.5061 -8.0292 -8.0274 -3.8941 -3.8897 -2.4842 -2.4271 -1.6638 -1.6167 0.3287 0.3748 0.5885 0.7024 1.3224 1.4251 1.6834 1.7978 5.7061 5.7788 6.5999 6.6541 8.8619 8.8862 9.8518 9.8735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0137 0.4772 ( 3873 PWs) bands (ev): -11.7935 -11.7929 -9.5621 -9.5608 -7.8678 -7.8658 -4.0442 -4.0442 -2.3067 -2.2433 -1.5971 -1.5572 0.0779 0.1021 0.4619 0.5812 1.3444 1.3703 1.6598 1.7418 5.4482 5.5467 6.3730 6.4265 9.3650 9.3799 9.4403 9.4428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0137-1.2076 ( 3881 PWs) bands (ev): -11.8039 -11.8032 -9.6318 -9.6308 -7.7700 -7.7688 -4.0491 -4.0423 -2.1469 -2.1028 -1.6316 -1.6046 0.0150 0.0652 0.4689 0.5342 1.3777 1.4318 1.7343 1.7790 5.2874 5.3618 6.2388 6.2786 9.0804 9.0878 9.7008 9.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0137-0.9268 ( 3864 PWs) bands (ev): -11.8288 -11.8278 -9.6676 -9.6667 -7.8147 -7.8145 -3.9018 -3.8913 -2.0890 -2.0852 -1.7111 -1.6950 0.2535 0.3649 0.4685 0.4863 1.3837 1.4835 1.7347 1.7721 5.4756 5.5205 6.5503 6.5878 9.0895 9.1099 9.9347 9.9372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-1.0137-0.6460 ( 3866 PWs) bands (ev): -11.8491 -11.8482 -9.6428 -9.6418 -7.9641 -7.9631 -3.7022 -3.6944 -2.2630 -2.2082 -1.7689 -1.7167 0.3535 0.4098 0.7012 0.7894 1.4720 1.6186 1.7476 1.8655 5.7704 5.8320 6.9012 6.9453 8.4395 8.4665 9.6302 9.6555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7444-0.2858 ( 3865 PWs) bands (ev): -11.8658 -11.8653 -9.4948 -9.4945 -8.1594 -8.1589 -3.6215 -3.6138 -2.5875 -2.5717 -1.7893 -1.7656 0.5252 0.5854 1.0294 1.1315 1.6338 1.6945 1.9663 2.0748 5.5686 5.6052 6.8733 6.8937 8.0020 8.0119 9.0317 9.0412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7444-0.0050 ( 3864 PWs) bands (ev): -11.8863 -11.8851 -9.4725 -9.4713 -8.0961 -8.0943 -3.7211 -3.7089 -2.6470 -2.6039 -1.6471 -1.6048 0.5553 0.6270 1.0193 1.1118 1.4686 1.6103 1.9185 2.0768 5.4711 5.5550 6.6631 6.7175 8.1549 8.1757 9.6160 9.6288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7444 0.2758 ( 3874 PWs) bands (ev): -11.8698 -11.8684 -9.4897 -9.4877 -7.9600 -7.9574 -3.9163 -3.9050 -2.5651 -2.5087 -1.4897 -1.4579 0.4073 0.5108 0.7460 0.8804 1.3095 1.4642 1.7386 1.8935 5.4586 5.6148 6.4425 6.5234 8.7694 8.7933 9.4204 9.4577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7444 0.5566 ( 3874 PWs) bands (ev): -11.8285 -11.8274 -9.5291 -9.5271 -7.8547 -7.8520 -4.0589 -4.0522 -2.4201 -2.3624 -1.4721 -1.4548 0.1289 0.1775 0.5935 0.7152 1.2987 1.3946 1.7089 1.8232 5.3428 5.5191 6.2154 6.3040 9.0825 9.1080 9.3237 9.3345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7444-1.1282 ( 3873 PWs) bands (ev): -11.7935 -11.7929 -9.5621 -9.5608 -7.8678 -7.8658 -4.0442 -4.0442 -2.3067 -2.2433 -1.5971 -1.5572 0.0779 0.1021 0.4619 0.5812 1.3444 1.3703 1.6598 1.7418 5.4482 5.5467 6.3730 6.4265 9.3650 9.3799 9.4403 9.4428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7444-0.8474 ( 3872 PWs) bands (ev): -11.7915 -11.7910 -9.5673 -9.5667 -7.9848 -7.9840 -3.8861 -3.8826 -2.2947 -2.2573 -1.7308 -1.6982 0.2959 0.3593 0.4282 0.5050 1.3315 1.3983 1.6756 1.7244 5.7248 5.7521 6.8207 6.8369 9.2100 9.2630 9.8829 9.9130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.7444-0.5666 ( 3872 PWs) bands (ev): -11.8237 -11.8235 -9.5386 -9.5383 -8.1112 -8.1111 -3.6895 -3.6895 -2.4273 -2.4245 -1.8150 -1.8023 0.4514 0.5026 0.7491 0.8491 1.4793 1.5808 1.7704 1.8378 5.7723 5.8051 6.9972 7.0134 8.4861 8.5352 9.5632 9.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4750-0.2064 ( 3847 PWs) bands (ev): -11.9751 -11.9743 -9.4710 -9.4706 -8.1429 -8.1424 -3.5089 -3.4974 -2.7248 -2.7224 -1.5659 -1.5525 0.8817 0.9186 1.2924 1.4389 1.7813 1.7947 2.0801 2.2319 5.1988 5.2081 6.8928 6.8936 8.1553 8.1884 9.2026 9.2082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4750 0.0744 ( 3860 PWs) bands (ev): -12.0022 -12.0007 -9.4577 -9.4564 -8.0697 -8.0683 -3.6041 -3.5897 -2.7180 -2.6958 -1.3778 -1.3569 0.8255 0.9060 1.2308 1.4172 1.5831 1.6624 2.0286 2.2316 5.2761 5.3549 6.7962 6.8225 8.4337 8.4381 9.2623 9.3027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4750 0.3552 ( 3875 PWs) bands (ev): -11.9566 -11.9549 -9.4681 -9.4661 -7.9818 -7.9795 -3.7869 -3.7723 -2.6549 -2.6165 -1.3312 -1.3156 0.6295 0.7854 0.9691 1.1462 1.3579 1.5170 1.8758 2.0264 5.3695 5.5248 6.5967 6.6487 8.9964 9.0039 9.1762 9.1886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4750 0.6360 ( 3874 PWs) bands (ev): -11.8698 -11.8684 -9.4897 -9.4877 -7.9600 -7.9574 -3.9163 -3.9050 -2.5651 -2.5087 -1.4897 -1.4579 0.4073 0.5108 0.7460 0.8804 1.3095 1.4642 1.7386 1.8935 5.4586 5.6148 6.4425 6.5234 8.7694 8.7934 9.4203 9.4576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4750-1.0488 ( 3869 PWs) bands (ev): -11.8054 -11.8047 -9.5072 -9.5061 -8.0292 -8.0274 -3.8941 -3.8897 -2.4842 -2.4271 -1.6638 -1.6167 0.3287 0.3748 0.5885 0.7024 1.3224 1.4251 1.6834 1.7978 5.7061 5.7788 6.5999 6.6541 8.8619 8.8863 9.8518 9.8735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4750-0.7680 ( 3872 PWs) bands (ev): -11.8158 -11.8158 -9.5113 -9.5112 -8.1181 -8.1179 -3.7367 -3.7366 -2.5127 -2.5102 -1.7235 -1.7195 0.4650 0.4827 0.7600 0.7730 1.4233 1.4466 1.7624 1.8187 5.7187 5.7269 6.9092 6.9136 9.2529 9.2643 9.4121 9.4194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4750-0.4872 ( 3855 PWs) bands (ev): -11.8931 -11.8929 -9.4969 -9.4965 -8.1612 -8.1605 -3.5602 -3.5564 -2.6647 -2.6447 -1.7209 -1.6969 0.7371 0.7596 1.1027 1.1855 1.6052 1.6931 1.9016 1.9547 5.4014 5.4293 6.9353 6.9502 8.6147 8.6862 9.4550 9.5276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4114-0.2540 ( 3863 PWs) bands (ev): -11.9647 -11.9637 -9.5291 -9.5278 -8.0946 -8.0926 -3.5050 -3.4939 -2.6815 -2.6346 -1.5743 -1.5280 0.7646 0.8356 1.2639 1.3744 1.7516 1.7725 2.0541 2.1634 5.3435 5.4371 6.7929 6.8314 8.2162 8.2534 9.1913 9.2034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4114 0.0268 ( 3860 PWs) bands (ev): -12.0022 -12.0007 -9.4577 -9.4564 -8.0697 -8.0683 -3.6041 -3.5897 -2.7180 -2.6958 -1.3778 -1.3569 0.8255 0.9060 1.2308 1.4172 1.5831 1.6624 2.0286 2.2316 5.2761 5.3549 6.7962 6.8225 8.4337 8.4381 9.2623 9.3027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4114 0.3076 ( 3857 PWs) bands (ev): -11.9702 -11.9686 -9.3880 -9.3870 -8.0538 -8.0529 -3.7895 -3.7751 -2.7188 -2.7108 -1.3059 -1.2857 0.6909 0.8144 1.0644 1.2301 1.3616 1.4192 1.9195 2.1098 5.4084 5.4096 6.7695 6.7749 8.9791 8.9838 8.9992 9.0032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4114 0.5884 ( 3873 PWs) bands (ev): -11.8910 -11.8897 -9.3757 -9.3746 -8.0558 -8.0545 -3.9241 -3.9126 -2.6952 -2.6739 -1.4600 -1.4418 0.5269 0.6399 0.9105 1.0298 1.2597 1.3708 1.8468 1.9728 5.3883 5.4534 6.6146 6.6424 8.6407 8.6549 9.1943 9.2056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4114-1.0964 ( 3860 PWs) bands (ev): -11.8220 -11.8214 -9.4267 -9.4258 -8.0898 -8.0883 -3.9038 -3.8987 -2.6184 -2.5803 -1.6715 -1.6388 0.4452 0.5024 0.8408 0.9369 1.2527 1.3669 1.7348 1.8506 5.5439 5.6120 6.5632 6.6197 8.5708 8.5823 9.7923 9.8529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4114-0.8156 ( 3845 PWs) bands (ev): -11.8180 -11.8179 -9.5015 -9.5014 -8.1242 -8.1239 -3.7430 -3.7429 -2.5434 -2.5381 -1.7156 -1.7153 0.4378 0.4473 0.9015 0.9074 1.3670 1.4242 1.7726 1.8475 5.7315 5.7493 6.7798 6.8065 8.8421 8.8443 9.4874 9.4909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4114-0.5348 ( 3856 PWs) bands (ev): -11.8831 -11.8827 -9.5473 -9.5466 -8.1222 -8.1209 -3.5605 -3.5577 -2.6087 -2.5605 -1.6997 -1.6456 0.5243 0.5589 1.1445 1.2176 1.5182 1.6725 1.9038 1.9699 5.6049 5.6492 6.8467 6.8666 8.5853 8.6566 9.2997 9.3809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1421-0.1746 ( 3879 PWs) bands (ev): -12.0608 -12.0598 -9.6644 -9.6622 -7.9468 -7.9440 -3.3417 -3.3351 -2.5891 -2.5268 -1.3755 -1.3407 0.8607 1.0030 1.4454 1.5272 1.9513 1.9854 2.1818 2.2296 5.2787 5.4463 6.7055 6.7519 8.2510 8.3416 9.0510 9.0853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1421 0.1062 ( 3869 PWs) bands (ev): -12.0733 -12.0720 -9.5665 -9.5645 -7.9898 -7.9876 -3.4306 -3.4199 -2.6530 -2.6135 -1.2515 -1.2391 0.8766 0.9938 1.4065 1.5978 1.7766 1.9070 2.1139 2.2795 5.2760 5.4459 6.7698 6.8155 8.2876 8.3426 8.9256 8.9423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1421 0.3870 ( 3860 PWs) bands (ev): -12.0022 -12.0007 -9.4577 -9.4564 -8.0697 -8.0683 -3.6041 -3.5897 -2.7180 -2.6958 -1.3778 -1.3569 0.8255 0.9060 1.2308 1.4172 1.5831 1.6624 2.0286 2.2316 5.2761 5.3549 6.7962 6.8225 8.4337 8.4381 9.2623 9.3027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1421 0.6678 ( 3869 PWs) bands (ev): -11.8950 -11.8939 -9.4252 -9.4247 -8.1336 -8.1329 -3.7257 -3.7128 -2.6831 -2.6829 -1.6548 -1.6375 0.6247 0.7268 1.0804 1.2089 1.5081 1.5738 1.9567 2.1079 5.3525 5.3654 6.7342 6.7373 8.0954 8.1118 9.6211 10.0756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1421-1.0169 ( 3866 PWs) bands (ev): -11.8335 -11.8331 -9.4935 -9.4934 -8.1427 -8.1423 -3.7028 -3.6969 -2.5376 -2.5294 -1.8149 -1.7996 0.4568 0.5386 1.0275 1.1053 1.4024 1.5303 1.8236 1.9418 5.6817 5.7082 6.7968 6.8206 8.0529 8.0724 9.5511 9.5586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1421-0.7362 ( 3864 PWs) bands (ev): -11.8701 -11.8698 -9.6065 -9.6059 -8.0772 -8.0761 -3.5608 -3.5593 -2.4594 -2.4074 -1.7665 -1.7114 0.4445 0.4973 1.1513 1.1891 1.4544 1.6136 1.8028 1.8959 5.8178 5.8433 6.8974 6.9113 8.4850 8.5151 9.4030 9.4474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1421-0.4554 ( 3876 PWs) bands (ev): -11.9729 -11.9722 -9.6810 -9.6794 -7.9841 -7.9816 -3.3971 -3.3970 -2.5247 -2.4401 -1.5993 -1.5198 0.6748 0.7832 1.3249 1.3867 1.7455 1.8175 1.9775 2.0237 5.5408 5.6211 6.7855 6.8047 8.6750 8.7763 9.3970 9.3999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1273-0.0952 ( 3876 PWs) bands (ev): -12.0863 -12.0853 -9.7904 -9.7881 -7.8185 -7.8154 -3.2685 -3.2684 -2.4343 -2.3665 -1.3903 -1.3673 0.8208 0.9752 1.5196 1.5552 2.0917 2.1107 2.3088 2.3360 5.1701 5.3553 6.5737 6.6107 8.3387 8.4528 8.9520 8.9994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1273 0.1856 ( 3879 PWs) bands (ev): -12.0608 -12.0598 -9.6644 -9.6622 -7.9468 -7.9440 -3.3417 -3.3351 -2.5891 -2.5268 -1.3755 -1.3407 0.8607 1.0030 1.4454 1.5272 1.9513 1.9854 2.1818 2.2296 5.2787 5.4463 6.7055 6.7519 8.2510 8.3416 9.0510 9.0853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1273 0.4664 ( 3863 PWs) bands (ev): -11.9647 -11.9637 -9.5291 -9.5278 -8.0946 -8.0926 -3.5050 -3.4939 -2.6815 -2.6346 -1.5743 -1.5280 0.7646 0.8356 1.2639 1.3744 1.7516 1.7725 2.0541 2.1634 5.3435 5.4371 6.7929 6.8314 8.2162 8.2533 9.1913 9.2034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1273 0.7472 ( 3865 PWs) bands (ev): -11.8658 -11.8653 -9.4948 -9.4945 -8.1594 -8.1589 -3.6215 -3.6138 -2.5875 -2.5717 -1.7893 -1.7656 0.5252 0.5854 1.0294 1.1315 1.6338 1.6945 1.9663 2.0748 5.5686 5.6052 6.8733 6.8937 8.0020 8.0119 9.0317 9.0412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1273-0.9375 ( 3868 PWs) bands (ev): -11.8452 -11.8450 -9.5903 -9.5899 -8.0886 -8.0886 -3.6066 -3.6063 -2.3489 -2.3444 -1.8545 -1.8401 0.3726 0.4575 0.8851 0.9890 1.5782 1.6779 1.8395 1.9620 5.8698 5.9153 6.9978 7.0269 8.0155 8.0162 9.0549 9.0657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1273-0.6568 ( 3884 PWs) bands (ev): -11.9198 -11.9190 -9.7338 -9.7328 -7.9277 -7.9266 -3.4896 -3.4834 -2.2369 -2.1632 -1.7831 -1.7114 0.4612 0.5448 1.0322 1.1206 1.6772 1.7591 1.8823 2.0033 5.6987 5.7674 6.9858 7.0411 8.3690 8.3839 9.2707 9.2854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1273-0.3760 ( 3878 PWs) bands (ev): -12.0259 -12.0250 -9.8194 -9.8176 -7.8053 -7.8028 -3.3395 -3.3337 -2.3151 -2.2310 -1.5784 -1.5178 0.7120 0.8442 1.3251 1.4049 1.9348 1.9736 2.0949 2.1872 5.3096 5.4299 6.7296 6.7877 8.5997 8.6937 9.2384 9.2782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3966-0.0158 ( 3878 PWs) bands (ev): -12.0259 -12.0250 -9.8194 -9.8176 -7.8053 -7.8028 -3.3395 -3.3337 -2.3151 -2.2310 -1.5784 -1.5178 0.7120 0.8442 1.3251 1.4049 1.9348 1.9736 2.0949 2.1872 5.3096 5.4299 6.7296 6.7877 8.5997 8.6937 9.2384 9.2782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3966 0.2650 ( 3876 PWs) bands (ev): -11.9729 -11.9722 -9.6810 -9.6794 -7.9841 -7.9816 -3.3971 -3.3970 -2.5247 -2.4401 -1.5993 -1.5198 0.6748 0.7832 1.3249 1.3867 1.7455 1.8175 1.9775 2.0237 5.5408 5.6211 6.7855 6.8047 8.6749 8.7764 9.3969 9.3998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3966 0.5458 ( 3856 PWs) bands (ev): -11.8831 -11.8827 -9.5473 -9.5466 -8.1222 -8.1209 -3.5605 -3.5577 -2.6087 -2.5605 -1.6997 -1.6456 0.5243 0.5589 1.1445 1.2176 1.5182 1.6725 1.9038 1.9699 5.6049 5.6492 6.8467 6.8666 8.5853 8.6566 9.2997 9.3809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3966 0.8266 ( 3868 PWs) bands (ev): -11.8257 -11.8254 -9.5300 -9.5296 -8.1171 -8.1167 -3.6925 -3.6911 -2.4870 -2.4741 -1.7517 -1.7401 0.3595 0.3761 0.8507 0.9304 1.4505 1.5963 1.8243 1.9188 5.7666 5.7913 6.9148 6.9306 8.3801 8.4242 9.5187 9.5500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3966-0.8581 ( 3866 PWs) bands (ev): -11.8491 -11.8482 -9.6428 -9.6418 -7.9641 -7.9631 -3.7022 -3.6944 -2.2630 -2.2082 -1.7689 -1.7167 0.3535 0.4098 0.7012 0.7894 1.4720 1.6186 1.7476 1.8655 5.7704 5.8320 6.9012 6.9453 8.4395 8.4665 9.6302 9.6554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3966-0.5773 ( 3888 PWs) bands (ev): -11.9311 -11.9299 -9.7897 -9.7887 -7.7788 -7.7787 -3.5893 -3.5765 -2.0430 -2.0368 -1.7560 -1.7473 0.5499 0.6004 0.8774 1.0200 1.5576 1.7342 1.8412 1.9509 5.4715 5.5532 6.7339 6.8157 8.5828 8.6012 9.8816 9.8848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3966-0.2966 ( 3880 PWs) bands (ev): -12.0075 -12.0064 -9.8649 -9.8636 -7.7105 -7.7091 -3.4279 -3.4163 -2.1203 -2.0547 -1.6887 -1.6423 0.7057 0.7935 1.2179 1.3734 1.7436 1.9198 1.9783 2.1219 5.2511 5.3678 6.5998 6.7018 8.6868 8.7211 9.4666 9.4699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2194-0.4922 ( 3884 PWs) bands (ev): -11.9198 -11.9190 -9.7338 -9.7328 -7.9277 -7.9266 -3.4896 -3.4834 -2.2369 -2.1632 -1.7831 -1.7114 0.4612 0.5448 1.0322 1.1206 1.6772 1.7591 1.8823 2.0033 5.6987 5.7674 6.9858 7.0411 8.3690 8.3839 9.2707 9.2854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2194-0.2114 ( 3864 PWs) bands (ev): -11.8701 -11.8698 -9.6065 -9.6059 -8.0772 -8.0761 -3.5608 -3.5593 -2.4594 -2.4074 -1.7665 -1.7114 0.4445 0.4973 1.1513 1.1891 1.4544 1.6136 1.8028 1.8959 5.8178 5.8433 6.8974 6.9113 8.4850 8.5151 9.4030 9.4474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2194 0.0694 ( 3845 PWs) bands (ev): -11.8180 -11.8179 -9.5015 -9.5014 -8.1242 -8.1239 -3.7430 -3.7429 -2.5434 -2.5381 -1.7156 -1.7153 0.4378 0.4473 0.9015 0.9074 1.3670 1.4242 1.7726 1.8475 5.7315 5.7493 6.7798 6.8065 8.8421 8.8444 9.4874 9.4910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2194 0.3502 ( 3869 PWs) bands (ev): -11.8054 -11.8047 -9.5072 -9.5061 -8.0292 -8.0274 -3.8941 -3.8897 -2.4842 -2.4271 -1.6638 -1.6167 0.3287 0.3748 0.5885 0.7024 1.3224 1.4251 1.6834 1.7978 5.7061 5.7788 6.5999 6.6541 8.8619 8.8862 9.8518 9.8735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2194-1.3346 ( 3869 PWs) bands (ev): -11.8418 -11.8406 -9.6157 -9.6140 -7.8569 -7.8547 -3.9063 -3.8955 -2.3145 -2.2447 -1.6003 -1.5529 0.2948 0.3967 0.5271 0.6428 1.3638 1.5049 1.6942 1.8188 5.4838 5.6000 6.4629 6.5261 9.0095 9.0337 9.6663 9.6917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2194-1.0538 ( 3873 PWs) bands (ev): -11.8974 -11.8959 -9.7389 -9.7374 -7.7436 -7.7423 -3.7761 -3.7609 -2.1400 -2.0851 -1.6615 -1.6235 0.4891 0.6105 0.6596 0.7062 1.4349 1.6046 1.8085 1.8741 5.3588 5.4635 6.4287 6.5006 8.8582 8.8727 9.8822 9.9177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-1.2194-0.7730 ( 3888 PWs) bands (ev): -11.9311 -11.9299 -9.7897 -9.7887 -7.7788 -7.7787 -3.5893 -3.5765 -2.0430 -2.0368 -1.7560 -1.7473 0.5499 0.6004 0.8774 1.0200 1.5576 1.7342 1.8412 1.9509 5.4715 5.5532 6.7339 6.8157 8.5828 8.6012 9.8816 9.8847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9500-0.4128 ( 3868 PWs) bands (ev): -11.8452 -11.8450 -9.5903 -9.5899 -8.0886 -8.0886 -3.6066 -3.6063 -2.3489 -2.3444 -1.8545 -1.8401 0.3726 0.4575 0.8851 0.9890 1.5782 1.6779 1.8395 1.9620 5.8698 5.9153 6.9978 7.0269 8.0155 8.0162 9.0549 9.0657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9500-0.1320 ( 3866 PWs) bands (ev): -11.8335 -11.8331 -9.4935 -9.4934 -8.1427 -8.1423 -3.7028 -3.6969 -2.5376 -2.5294 -1.8149 -1.7996 0.4568 0.5386 1.0275 1.1053 1.4024 1.5303 1.8236 1.9419 5.6817 5.7082 6.7968 6.8206 8.0529 8.0724 9.5511 9.5586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9500 0.1488 ( 3860 PWs) bands (ev): -11.8220 -11.8214 -9.4267 -9.4258 -8.0898 -8.0883 -3.9038 -3.8987 -2.6184 -2.5803 -1.6715 -1.6388 0.4452 0.5024 0.8408 0.9369 1.2526 1.3669 1.7348 1.8506 5.5439 5.6120 6.5632 6.6197 8.5708 8.5823 9.7922 9.8528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9500 0.4296 ( 3879 PWs) bands (ev): -11.8195 -11.8188 -9.4443 -9.4426 -7.9618 -7.9594 -4.0565 -4.0565 -2.5443 -2.4907 -1.5100 -1.4822 0.2318 0.2508 0.6751 0.7828 1.2371 1.3292 1.6722 1.8052 5.4704 5.6108 6.3594 6.4381 9.0215 9.0291 9.1345 9.1448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9500-1.2552 ( 3874 PWs) bands (ev): -11.8285 -11.8274 -9.5291 -9.5271 -7.8547 -7.8520 -4.0589 -4.0522 -2.4201 -2.3624 -1.4721 -1.4548 0.1289 0.1775 0.5935 0.7152 1.2987 1.3946 1.7089 1.8232 5.3428 5.5191 6.2154 6.3040 9.0825 9.1080 9.3237 9.3345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9500-0.9744 ( 3869 PWs) bands (ev): -11.8418 -11.8406 -9.6157 -9.6140 -7.8569 -7.8547 -3.9063 -3.8955 -2.3145 -2.2447 -1.6003 -1.5529 0.2948 0.3967 0.5271 0.6428 1.3638 1.5049 1.6942 1.8188 5.4838 5.6000 6.4629 6.5261 9.0095 9.0337 9.6663 9.6916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.9500-0.6936 ( 3866 PWs) bands (ev): -11.8491 -11.8482 -9.6428 -9.6418 -7.9641 -7.9631 -3.7022 -3.6944 -2.2630 -2.2082 -1.7689 -1.7167 0.3535 0.4098 0.7012 0.7894 1.4720 1.6186 1.7476 1.8655 5.7704 5.8320 6.9012 6.9453 8.4395 8.4665 9.6302 9.6554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6807-0.3334 ( 3865 PWs) bands (ev): -11.8658 -11.8653 -9.4948 -9.4945 -8.1594 -8.1589 -3.6215 -3.6138 -2.5875 -2.5717 -1.7893 -1.7656 0.5252 0.5854 1.0294 1.1315 1.6338 1.6945 1.9663 2.0748 5.5686 5.6052 6.8733 6.8937 8.0020 8.0119 9.0317 9.0412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6807-0.0526 ( 3869 PWs) bands (ev): -11.8950 -11.8939 -9.4252 -9.4247 -8.1336 -8.1329 -3.7257 -3.7128 -2.6831 -2.6829 -1.6548 -1.6375 0.6247 0.7268 1.0804 1.2089 1.5081 1.5738 1.9567 2.1079 5.3525 5.3654 6.7342 6.7373 8.0954 8.1118 9.6210 9.6247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6807 0.2282 ( 3873 PWs) bands (ev): -11.8910 -11.8897 -9.3757 -9.3746 -8.0558 -8.0545 -3.9241 -3.9126 -2.6952 -2.6739 -1.4600 -1.4418 0.5269 0.6399 0.9105 1.0298 1.2597 1.3708 1.8468 1.9729 5.3883 5.4534 6.6146 6.6424 8.6407 8.6549 9.1943 9.2055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6807 0.5090 ( 3879 PWs) bands (ev): -11.8574 -11.8564 -9.3857 -9.3841 -7.9757 -7.9737 -4.0709 -4.0643 -2.6236 -2.5880 -1.3916 -1.3826 0.3163 0.3697 0.7773 0.8294 1.1583 1.2871 1.7745 1.8764 5.4356 5.5666 6.4343 6.4811 8.8174 8.8274 9.0059 9.0088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6807-1.1758 ( 3879 PWs) bands (ev): -11.8195 -11.8188 -9.4443 -9.4426 -7.9618 -7.9594 -4.0565 -4.0565 -2.5443 -2.4907 -1.5100 -1.4822 0.2318 0.2508 0.6751 0.7828 1.2371 1.3292 1.6722 1.8052 5.4704 5.6108 6.3594 6.4381 9.0215 9.0291 9.1344 9.1447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6807-0.8950 ( 3869 PWs) bands (ev): -11.8054 -11.8047 -9.5072 -9.5061 -8.0292 -8.0274 -3.8941 -3.8897 -2.4842 -2.4271 -1.6638 -1.6167 0.3287 0.3748 0.5885 0.7024 1.3224 1.4251 1.6834 1.7978 5.7061 5.7788 6.5999 6.6541 8.8619 8.8862 9.8518 9.8735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6807-0.6142 ( 3868 PWs) bands (ev): -11.8257 -11.8254 -9.5300 -9.5296 -8.1171 -8.1167 -3.6925 -3.6911 -2.4870 -2.4741 -1.7517 -1.7401 0.3595 0.3761 0.8507 0.9304 1.4505 1.5963 1.8243 1.9187 5.7666 5.7913 6.9147 6.9306 8.3801 8.4242 9.5186 9.5500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6171-0.3810 ( 3860 PWs) bands (ev): -11.8586 -11.8581 -9.5301 -9.5296 -8.1330 -8.1320 -3.6170 -3.6116 -2.5616 -2.5265 -1.7355 -1.6961 0.3523 0.3758 1.0776 1.1119 1.6288 1.6348 2.0314 2.0672 5.6908 5.7346 6.8464 6.8732 8.0050 8.0102 9.0679 9.0766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6171-0.1002 ( 3864 PWs) bands (ev): -11.8863 -11.8851 -9.4725 -9.4713 -8.0961 -8.0943 -3.7211 -3.7089 -2.6470 -2.6039 -1.6471 -1.6048 0.5553 0.6270 1.0192 1.1118 1.4686 1.6103 1.9185 2.0768 5.4711 5.5550 6.6631 6.7175 8.1549 8.1757 9.6158 9.6288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6171 0.1806 ( 3873 PWs) bands (ev): -11.8910 -11.8897 -9.3757 -9.3746 -8.0558 -8.0545 -3.9241 -3.9126 -2.6952 -2.6739 -1.4600 -1.4418 0.5269 0.6399 0.9105 1.0298 1.2597 1.3708 1.8468 1.9728 5.3883 5.4534 6.6146 6.6424 8.6407 8.6549 9.1943 9.2055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6171 0.4614 ( 3900 PWs) bands (ev): -11.8697 -11.8689 -9.3136 -9.3131 -8.0375 -8.0371 -4.0762 -4.0697 -2.6853 -2.6815 -1.3746 -1.3649 0.4408 0.5141 0.7770 0.8304 1.1457 1.1959 1.8341 1.8949 5.5215 5.5269 6.6202 6.6222 8.6648 8.6669 8.8692 8.8775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6171-1.2233 ( 3884 PWs) bands (ev): -11.8392 -11.8389 -9.3382 -9.3374 -8.0487 -8.0476 -4.0662 -4.0662 -2.6705 -2.6503 -1.4867 -1.4769 0.4228 0.4277 0.8206 0.8278 1.1559 1.2360 1.7876 1.8487 5.4455 5.5030 6.5403 6.5673 8.8078 8.8105 8.9603 8.9758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6171-0.9426 ( 3860 PWs) bands (ev): -11.8220 -11.8214 -9.4267 -9.4258 -8.0898 -8.0883 -3.9038 -3.8987 -2.6184 -2.5803 -1.6715 -1.6388 0.4452 0.5024 0.8408 0.9369 1.2527 1.3669 1.7348 1.8506 5.5439 5.6120 6.5632 6.6197 8.5708 8.5823 9.7922 9.8529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.6171-0.6618 ( 3859 PWs) bands (ev): -11.8300 -11.8297 -9.5100 -9.5097 -8.1310 -8.1305 -3.6985 -3.6946 -2.5445 -2.5288 -1.7335 -1.7190 0.3419 0.3662 0.9636 1.0299 1.4131 1.5857 1.8789 1.9880 5.7277 5.7520 6.8037 6.8327 8.1843 8.2150 9.5335 9.5514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3477-0.3016 ( 3875 PWs) bands (ev): -11.9404 -11.9393 -9.6474 -9.6458 -7.9972 -7.9948 -3.4965 -3.4873 -2.5060 -2.4258 -1.6252 -1.5485 0.5515 0.6558 1.1628 1.2374 1.7004 1.7567 1.9804 2.0486 5.6174 5.7317 6.7726 6.8287 8.3303 8.3584 9.1794 9.1972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3477-0.0208 ( 3857 PWs) bands (ev): -11.9780 -11.9764 -9.5884 -9.5862 -7.9536 -7.9508 -3.5988 -3.5845 -2.5853 -2.5254 -1.4312 -1.3956 0.7137 0.8495 1.1135 1.2210 1.5536 1.7239 1.9221 2.1016 5.3980 5.5800 6.6234 6.7037 8.5338 8.5491 9.3624 9.4215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3477 0.2600 ( 3875 PWs) bands (ev): -11.9566 -11.9549 -9.4681 -9.4661 -7.9818 -7.9795 -3.7869 -3.7723 -2.6549 -2.6165 -1.3312 -1.3156 0.6295 0.7854 0.9691 1.1462 1.3579 1.5170 1.8758 2.0264 5.3695 5.5248 6.5967 6.6487 8.9964 9.0041 9.1764 9.1887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3477 0.5408 ( 3873 PWs) bands (ev): -11.8910 -11.8897 -9.3757 -9.3746 -8.0558 -8.0545 -3.9241 -3.9126 -2.6952 -2.6739 -1.4600 -1.4418 0.5269 0.6399 0.9105 1.0298 1.2597 1.3708 1.8468 1.9729 5.3883 5.4534 6.6146 6.6424 8.6407 8.6549 9.1942 9.2054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3477-1.1439 ( 3852 PWs) bands (ev): -11.8292 -11.8287 -9.3883 -9.3881 -8.1189 -8.1185 -3.9081 -3.9026 -2.6490 -2.6486 -1.6854 -1.6771 0.5180 0.5849 0.9787 1.0364 1.2486 1.3015 1.7654 1.8315 5.4515 5.4574 6.6354 6.6370 8.4664 8.4732 9.9169 9.9241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3477-0.8631 ( 3847 PWs) bands (ev): -11.8197 -11.8197 -9.4934 -9.4933 -8.1295 -8.1294 -3.7481 -3.7480 -2.5194 -2.5159 -1.8038 -1.8014 0.5529 0.5532 1.0834 1.1150 1.2601 1.3437 1.6653 1.7177 5.7205 5.7387 6.7708 6.7941 8.6090 8.6104 9.5491 9.5513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3477-0.5824 ( 3864 PWs) bands (ev): -11.8701 -11.8698 -9.6065 -9.6059 -8.0772 -8.0761 -3.5608 -3.5593 -2.4594 -2.4074 -1.7665 -1.7114 0.4445 0.4973 1.1513 1.1891 1.4544 1.6136 1.8028 1.8959 5.8178 5.8433 6.8974 6.9113 8.4850 8.5151 9.4030 9.4474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0784-0.2222 ( 3878 PWs) bands (ev): -12.0259 -12.0250 -9.8194 -9.8176 -7.8053 -7.8028 -3.3395 -3.3337 -2.3151 -2.2310 -1.5784 -1.5178 0.7120 0.8442 1.3251 1.4049 1.9348 1.9736 2.0949 2.1872 5.3096 5.4299 6.7296 6.7877 8.5997 8.6937 9.2384 9.2782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0784 0.0586 ( 3869 PWs) bands (ev): -12.0380 -12.0365 -9.7412 -9.7388 -7.8254 -7.8224 -3.4291 -3.4179 -2.4435 -2.3769 -1.4063 -1.3832 0.7636 0.9359 1.3124 1.4312 1.7551 1.9333 2.0282 2.1471 5.2762 5.4852 6.5689 6.6639 8.5597 8.6182 9.3202 9.3412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0784 0.3394 ( 3857 PWs) bands (ev): -11.9780 -11.9764 -9.5884 -9.5862 -7.9536 -7.9508 -3.5988 -3.5845 -2.5853 -2.5254 -1.4312 -1.3956 0.7137 0.8495 1.1135 1.2210 1.5536 1.7239 1.9221 2.1016 5.3980 5.5800 6.6234 6.7037 8.5338 8.5491 9.3625 9.4216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0784 0.6202 ( 3864 PWs) bands (ev): -11.8863 -11.8851 -9.4725 -9.4713 -8.0961 -8.0943 -3.7211 -3.7089 -2.6470 -2.6039 -1.6471 -1.6048 0.5553 0.6270 1.0193 1.1118 1.4686 1.6103 1.9185 2.0768 5.4711 5.5550 6.6631 6.7175 8.1549 8.1757 9.6159 9.6289 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0784-1.0645 ( 3866 PWs) bands (ev): -11.8335 -11.8331 -9.4935 -9.4934 -8.1427 -8.1423 -3.7028 -3.6969 -2.5376 -2.5294 -1.8149 -1.7996 0.4568 0.5386 1.0275 1.1053 1.4024 1.5303 1.8236 1.9419 5.6817 5.7082 6.7968 6.8206 8.0529 8.0724 9.5511 9.5586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0784-0.7837 ( 3865 PWs) bands (ev): -11.8642 -11.8641 -9.6317 -9.6315 -8.0579 -8.0579 -3.5606 -3.5603 -2.3132 -2.3113 -1.8477 -1.8408 0.4885 0.5502 1.1061 1.1550 1.4584 1.5058 1.7695 1.8498 5.8716 5.8928 6.9964 7.0109 8.4202 8.4299 9.6126 9.6208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0784-0.5029 ( 3889 PWs) bands (ev): -11.9508 -11.9505 -9.7731 -9.7724 -7.9080 -7.9068 -3.3977 -3.3977 -2.2346 -2.1538 -1.7823 -1.7039 0.5788 0.6355 1.2218 1.2662 1.7160 1.7326 1.9863 1.9979 5.6168 5.6416 7.0194 7.0243 8.9035 8.9744 9.3914 9.3935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1909-0.1428 ( 3868 PWs) bands (ev): -12.0544 -12.0539 -9.9185 -9.9175 -7.6958 -7.6944 -3.2678 -3.2678 -2.1085 -2.0385 -1.6975 -1.6473 0.7644 0.8361 1.4610 1.4820 2.0913 2.1018 2.2795 2.2943 5.1210 5.1926 6.6304 6.6410 8.7442 8.8546 9.1269 9.1946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1909 0.1380 ( 3878 PWs) bands (ev): -12.0259 -12.0250 -9.8194 -9.8176 -7.8053 -7.8028 -3.3395 -3.3337 -2.3151 -2.2310 -1.5784 -1.5178 0.7120 0.8442 1.3251 1.4049 1.9348 1.9736 2.0949 2.1872 5.3096 5.4299 6.7296 6.7877 8.5997 8.6937 9.2384 9.2782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1909 0.4188 ( 3875 PWs) bands (ev): -11.9404 -11.9393 -9.6474 -9.6458 -7.9972 -7.9948 -3.4965 -3.4873 -2.5060 -2.4258 -1.6252 -1.5485 0.5515 0.6557 1.1628 1.2374 1.7004 1.7567 1.9804 2.0486 5.6174 5.7317 6.7726 6.8287 8.3303 8.3584 9.1795 9.1973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1909 0.6996 ( 3860 PWs) bands (ev): -11.8586 -11.8581 -9.5301 -9.5296 -8.1330 -8.1320 -3.6170 -3.6116 -2.5616 -2.5265 -1.7355 -1.6961 0.3523 0.3758 1.0776 1.1119 1.6288 1.6348 2.0314 2.0672 5.6908 5.7345 6.8464 6.8732 8.0050 8.0102 9.0679 9.0766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1909-0.9851 ( 3864 PWs) bands (ev): -11.8494 -11.8490 -9.5722 -9.5717 -8.1020 -8.1012 -3.6104 -3.6078 -2.4550 -2.4205 -1.7769 -1.7412 0.3079 0.3572 1.0015 1.0461 1.5919 1.6495 1.9393 2.0023 5.8277 5.8690 6.9184 6.9450 8.0106 8.0233 9.0616 9.0697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1909-0.7043 ( 3884 PWs) bands (ev): -11.9198 -11.9190 -9.7338 -9.7328 -7.9277 -7.9266 -3.4896 -3.4834 -2.2369 -2.1632 -1.7831 -1.7114 0.4612 0.5448 1.0322 1.1206 1.6772 1.7591 1.8823 2.0033 5.6987 5.7674 6.9858 7.0411 8.3690 8.3839 9.2707 9.2855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1909-0.4235 ( 3882 PWs) bands (ev): -12.0094 -12.0089 -9.8826 -9.8821 -7.7474 -7.7474 -3.3385 -3.3332 -2.0014 -1.9973 -1.7852 -1.7849 0.6807 0.7162 1.2994 1.3591 1.9306 1.9692 2.0630 2.1825 5.2961 5.3478 6.8221 6.8852 8.8037 8.8203 9.2531 9.2802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.4251-0.6192 ( 3882 PWs) bands (ev): -12.0094 -12.0089 -9.8826 -9.8821 -7.7474 -7.7474 -3.3385 -3.3332 -2.0014 -1.9973 -1.7852 -1.7849 0.6807 0.7162 1.2994 1.3591 1.9306 1.9692 2.0630 2.1825 5.2961 5.3478 6.8221 6.8852 8.8037 8.8203 9.2530 9.2803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.4251-0.3384 ( 3889 PWs) bands (ev): -11.9508 -11.9505 -9.7731 -9.7724 -7.9080 -7.9068 -3.3977 -3.3977 -2.2346 -2.1538 -1.7823 -1.7039 0.5789 0.6355 1.2218 1.2662 1.7160 1.7326 1.9863 1.9979 5.6168 5.6416 7.0194 7.0243 8.9036 8.9744 9.3915 9.3938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.4251-0.0576 ( 3864 PWs) bands (ev): -11.8701 -11.8698 -9.6065 -9.6059 -8.0772 -8.0761 -3.5608 -3.5593 -2.4594 -2.4074 -1.7665 -1.7114 0.4445 0.4973 1.1513 1.1891 1.4544 1.6136 1.8028 1.8959 5.8178 5.8433 6.8974 6.9113 8.4850 8.5151 9.4030 9.4473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.4251 0.2232 ( 3859 PWs) bands (ev): -11.8300 -11.8297 -9.5100 -9.5097 -8.1310 -8.1305 -3.6985 -3.6946 -2.5445 -2.5288 -1.7335 -1.7190 0.3419 0.3662 0.9636 1.0299 1.4131 1.5857 1.8789 1.9880 5.7277 5.7520 6.8037 6.8327 8.1843 8.2150 9.5336 9.5514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.4251-1.4616 ( 3869 PWs) bands (ev): -11.8660 -11.8649 -9.5704 -9.5690 -8.0195 -8.0173 -3.7108 -3.7005 -2.4925 -2.4227 -1.6619 -1.5976 0.4103 0.4552 0.8764 0.9238 1.4581 1.6377 1.8116 1.9784 5.7000 5.8032 6.6866 6.7521 8.3039 8.3322 9.5917 9.6235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.4251-1.1808 ( 3875 PWs) bands (ev): -11.9461 -11.9446 -9.7311 -9.7292 -7.8295 -7.8271 -3.5922 -3.5788 -2.3182 -2.2393 -1.5926 -1.5358 0.5816 0.7116 0.9453 1.0617 1.5527 1.7575 1.8274 2.0008 5.4691 5.6133 6.6476 6.7333 8.5892 8.6124 9.6195 9.6669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.4251-0.9000 ( 3880 PWs) bands (ev): -12.0075 -12.0064 -9.8649 -9.8636 -7.7105 -7.7091 -3.4279 -3.4163 -2.1203 -2.0547 -1.6887 -1.6423 0.7057 0.7935 1.2179 1.3734 1.7436 1.9198 1.9783 2.1219 5.2511 5.3678 6.5998 6.7018 8.6868 8.7211 9.4665 9.4699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1557-0.5398 ( 3884 PWs) bands (ev): -11.9198 -11.9190 -9.7338 -9.7328 -7.9277 -7.9266 -3.4896 -3.4834 -2.2369 -2.1632 -1.7831 -1.7114 0.4612 0.5448 1.0322 1.1206 1.6772 1.7591 1.8823 2.0033 5.6987 5.7674 6.9858 7.0411 8.3690 8.3839 9.2707 9.2855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1557-0.2590 ( 3865 PWs) bands (ev): -11.8642 -11.8641 -9.6317 -9.6315 -8.0579 -8.0579 -3.5606 -3.5603 -2.3132 -2.3113 -1.8477 -1.8408 0.4885 0.5502 1.1061 1.1550 1.4584 1.5058 1.7695 1.8498 5.8716 5.8928 6.9964 7.0109 8.4202 8.4299 9.6126 9.6208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1557 0.0218 ( 3847 PWs) bands (ev): -11.8197 -11.8197 -9.4934 -9.4933 -8.1295 -8.1294 -3.7481 -3.7480 -2.5194 -2.5159 -1.8038 -1.8014 0.5529 0.5532 1.0834 1.1150 1.2601 1.3437 1.6653 1.7177 5.7205 5.7387 6.7709 6.7941 8.6090 8.6104 9.5490 9.5513 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1557 0.3026 ( 3860 PWs) bands (ev): -11.8220 -11.8214 -9.4267 -9.4258 -8.0898 -8.0883 -3.9038 -3.8987 -2.6184 -2.5803 -1.6715 -1.6388 0.4452 0.5024 0.8408 0.9369 1.2526 1.3669 1.7348 1.8506 5.5439 5.6119 6.5632 6.6197 8.5708 8.5823 9.7921 9.8529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1557-1.3822 ( 3874 PWs) bands (ev): -11.8698 -11.8684 -9.4897 -9.4877 -7.9600 -7.9574 -3.9163 -3.9050 -2.5651 -2.5087 -1.4897 -1.4579 0.4073 0.5108 0.7460 0.8804 1.3095 1.4642 1.7386 1.8935 5.4586 5.6148 6.4425 6.5234 8.7694 8.7934 9.4203 9.4577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1557-1.1014 ( 3874 PWs) bands (ev): -11.9247 -11.9229 -9.6262 -9.6238 -7.8415 -7.8387 -3.7809 -3.7661 -2.4436 -2.3803 -1.4426 -1.4214 0.5291 0.6991 0.8086 0.8902 1.4215 1.5960 1.8049 1.9157 5.3700 5.5722 6.4017 6.4975 8.9760 8.9872 9.5137 9.5403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-1.1557-0.8206 ( 3875 PWs) bands (ev): -11.9461 -11.9446 -9.7311 -9.7292 -7.8295 -7.8271 -3.5922 -3.5788 -2.3182 -2.2393 -1.5926 -1.5358 0.5816 0.7116 0.9453 1.0617 1.5527 1.7575 1.8274 2.0008 5.4691 5.6133 6.6476 6.7333 8.5892 8.6124 9.6194 9.6669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8864-0.4604 ( 3864 PWs) bands (ev): -11.8494 -11.8490 -9.5722 -9.5717 -8.1020 -8.1012 -3.6104 -3.6078 -2.4550 -2.4205 -1.7769 -1.7412 0.3079 0.3572 1.0015 1.0461 1.5919 1.6495 1.9393 2.0023 5.8277 5.8690 6.9184 6.9450 8.0106 8.0233 9.0616 9.0697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8864-0.1796 ( 3866 PWs) bands (ev): -11.8335 -11.8331 -9.4935 -9.4934 -8.1427 -8.1423 -3.7028 -3.6969 -2.5376 -2.5294 -1.8149 -1.7996 0.4568 0.5386 1.0275 1.1053 1.4024 1.5303 1.8236 1.9418 5.6817 5.7082 6.7968 6.8206 8.0529 8.0724 9.5511 9.5586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8864 0.1012 ( 3852 PWs) bands (ev): -11.8292 -11.8287 -9.3883 -9.3881 -8.1189 -8.1185 -3.9081 -3.9026 -2.6490 -2.6486 -1.6854 -1.6771 0.5180 0.5849 0.9787 1.0364 1.2486 1.3015 1.7654 1.8315 5.4515 5.4574 6.6354 6.6370 8.4664 8.4732 9.9169 9.9241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8864 0.3820 ( 3884 PWs) bands (ev): -11.8392 -11.8389 -9.3382 -9.3374 -8.0487 -8.0476 -4.0662 -4.0662 -2.6705 -2.6503 -1.4867 -1.4769 0.4228 0.4277 0.8206 0.8278 1.1559 1.2360 1.7876 1.8487 5.4455 5.5030 6.5403 6.5673 8.8078 8.8105 8.9603 8.9759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8864-1.3027 ( 3879 PWs) bands (ev): -11.8574 -11.8564 -9.3857 -9.3841 -7.9757 -7.9737 -4.0709 -4.0643 -2.6236 -2.5880 -1.3916 -1.3826 0.3163 0.3697 0.7773 0.8294 1.1583 1.2871 1.7745 1.8764 5.4356 5.5666 6.4343 6.4811 8.8174 8.8272 9.0059 9.0088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8864-1.0220 ( 3874 PWs) bands (ev): -11.8698 -11.8684 -9.4897 -9.4877 -7.9600 -7.9574 -3.9163 -3.9050 -2.5651 -2.5087 -1.4897 -1.4579 0.4073 0.5108 0.7460 0.8804 1.3095 1.4642 1.7386 1.8935 5.4586 5.6148 6.4425 6.5234 8.7694 8.7933 9.4204 9.4577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.8864-0.7412 ( 3869 PWs) bands (ev): -11.8660 -11.8649 -9.5704 -9.5690 -8.0195 -8.0173 -3.7108 -3.7005 -2.4925 -2.4227 -1.6619 -1.5976 0.4103 0.4552 0.8764 0.9238 1.4581 1.6377 1.8116 1.9784 5.7000 5.8032 6.6866 6.7521 8.3039 8.3322 9.5917 9.6235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.5358 ev ! total energy = -81.47661909 Ry Harris-Foulkes estimate = -81.47661909 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -9.68318330 Ry hartree contribution = 12.57094483 Ry xc contribution = -37.66341406 Ry ewald contribution = -46.70096656 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file H2CI2.save init_run : 8.64s CPU 4.67s WALL ( 1 calls) electrons : 240.34s CPU 125.95s WALL ( 1 calls) Called by init_run: wfcinit : 7.42s CPU 3.90s WALL ( 1 calls) potinit : 0.17s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 199.48s CPU 104.39s WALL ( 8 calls) sum_band : 39.25s CPU 20.60s WALL ( 8 calls) v_of_rho : 0.15s CPU 0.07s WALL ( 9 calls) v_h : 0.02s CPU 0.00s WALL ( 9 calls) v_xc : 0.12s CPU 0.07s WALL ( 9 calls) newd : 1.39s CPU 0.82s WALL ( 9 calls) mix_rho : 0.06s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.62s CPU 0.34s WALL ( 2924 calls) cegterg : 192.68s CPU 100.92s WALL ( 1376 calls) Called by sum_band: sum_band:bec : 9.88s CPU 4.96s WALL ( 1376 calls) addusdens : 0.54s CPU 0.35s WALL ( 8 calls) Called by *egterg: h_psi : 135.64s CPU 71.96s WALL ( 5750 calls) s_psi : 4.61s CPU 2.41s WALL ( 5750 calls) g_psi : 0.18s CPU 0.10s WALL ( 4202 calls) cdiaghg : 47.28s CPU 23.83s WALL ( 5578 calls) cegterg:over : 3.81s CPU 2.02s WALL ( 4202 calls) cegterg:upda : 3.14s CPU 1.66s WALL ( 4202 calls) cegterg:last : 1.13s CPU 0.65s WALL ( 1376 calls) cdiaghg:chol : 2.82s CPU 1.35s WALL ( 5578 calls) cdiaghg:inve : 0.51s CPU 0.24s WALL ( 5578 calls) cdiaghg:para : 3.04s CPU 1.57s WALL ( 11156 calls) Called by h_psi: h_psi:vloc : 124.17s CPU 66.00s WALL ( 5750 calls) h_psi:vnl : 11.26s CPU 5.85s WALL ( 5750 calls) add_vuspsi : 6.45s CPU 3.32s WALL ( 5750 calls) General routines calbec : 6.21s CPU 3.29s WALL ( 7126 calls) fft : 0.36s CPU 0.21s WALL ( 263 calls) ffts : 0.04s CPU 0.03s WALL ( 68 calls) fftw : 138.77s CPU 73.56s WALL ( 511828 calls) interpolate : 0.11s CPU 0.06s WALL ( 68 calls) Parallel routines fft_scatter : 55.75s CPU 29.42s WALL ( 512159 calls) PWSCF : 4m14.80s CPU 2m21.33s WALL This run was terminated on: 15:43:13 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=