Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 8:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 90 90 26 2374 2374 381 Max 91 91 27 2377 2377 384 Sum 3275 3275 969 85531 85531 13789 bravais-lattice index = 14 lattice parameter (alat) = 9.9853 a.u. unit-cell volume = 604.9821 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.985283 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.753513 celldm(5)= -0.263506 celldm(6)= 0.017018 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.017018 0.999855 0.000000 ) a(3) = ( -0.263506 -0.749137 0.607749 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.017021 0.412596 ) b(2) = ( 0.000000 1.000145 1.232820 ) b(3) = ( 0.000000 0.000000 1.645416 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) Li 3.00 6.94100 Li( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 141 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035714 k( 2) = ( 0.0000000 0.0000000 0.2056770), wk = 0.0071429 k( 3) = ( 0.0000000 0.0000000 0.4113539), wk = 0.0071429 k( 4) = ( 0.0000000 0.0000000 0.6170309), wk = 0.0071429 k( 5) = ( 0.0000000 0.0000000 -0.8227079), wk = 0.0035714 k( 6) = ( 0.0000000 0.1428778 0.1761171), wk = 0.0071429 k( 7) = ( 0.0000000 0.1428778 0.3817941), wk = 0.0071429 k( 8) = ( 0.0000000 0.1428778 0.5874710), wk = 0.0071429 k( 9) = ( 0.0000000 0.1428778 0.7931480), wk = 0.0071429 k( 10) = ( 0.0000000 0.1428778 -0.6465907), wk = 0.0071429 k( 11) = ( 0.0000000 0.1428778 -0.4409138), wk = 0.0071429 k( 12) = ( 0.0000000 0.1428778 -0.2352368), wk = 0.0071429 k( 13) = ( 0.0000000 0.1428778 -0.0295599), wk = 0.0071429 k( 14) = ( 0.0000000 0.2857557 0.3522342), wk = 0.0071429 k( 15) = ( 0.0000000 0.2857557 0.5579112), wk = 0.0071429 k( 16) = ( 0.0000000 0.2857557 0.7635882), wk = 0.0071429 k( 17) = ( 0.0000000 0.2857557 0.9692651), wk = 0.0071429 k( 18) = ( 0.0000000 0.2857557 -0.4704736), wk = 0.0071429 k( 19) = ( 0.0000000 0.2857557 -0.2647967), wk = 0.0071429 k( 20) = ( 0.0000000 0.2857557 -0.0591197), wk = 0.0071429 k( 21) = ( 0.0000000 0.2857557 0.1465573), wk = 0.0071429 k( 22) = ( 0.0000000 0.4286335 0.5283513), wk = 0.0071429 k( 23) = ( 0.0000000 0.4286335 0.7340283), wk = 0.0071429 k( 24) = ( 0.0000000 0.4286335 0.9397053), wk = 0.0071429 k( 25) = ( 0.0000000 0.4286335 1.1453822), wk = 0.0071429 k( 26) = ( 0.0000000 0.4286335 -0.2943565), wk = 0.0071429 k( 27) = ( 0.0000000 0.4286335 -0.0886796), wk = 0.0071429 k( 28) = ( 0.0000000 0.4286335 0.1169974), wk = 0.0071429 k( 29) = ( 0.0000000 0.4286335 0.3226744), wk = 0.0071429 k( 30) = ( 0.2000000 -0.0034041 0.0825192), wk = 0.0071429 k( 31) = ( 0.2000000 -0.0034041 0.2881961), wk = 0.0071429 k( 32) = ( 0.2000000 -0.0034041 0.4938731), wk = 0.0071429 k( 33) = ( 0.2000000 -0.0034041 0.6995501), wk = 0.0071429 k( 34) = ( 0.2000000 -0.0034041 -0.7401887), wk = 0.0071429 k( 35) = ( 0.2000000 -0.0034041 -0.5345117), wk = 0.0071429 k( 36) = ( 0.2000000 -0.0034041 -0.3288347), wk = 0.0071429 k( 37) = ( 0.2000000 -0.0034041 -0.1231578), wk = 0.0071429 k( 38) = ( 0.2000000 0.1394737 0.2586363), wk = 0.0071429 k( 39) = ( 0.2000000 0.1394737 0.4643133), wk = 0.0071429 k( 40) = ( 0.2000000 0.1394737 0.6699902), wk = 0.0071429 k( 41) = ( 0.2000000 0.1394737 0.8756672), wk = 0.0071429 k( 42) = ( 0.2000000 0.1394737 -0.5640716), wk = 0.0071429 k( 43) = ( 0.2000000 0.1394737 -0.3583946), wk = 0.0071429 k( 44) = ( 0.2000000 0.1394737 -0.1527176), wk = 0.0071429 k( 45) = ( 0.2000000 0.1394737 0.0529593), wk = 0.0071429 k( 46) = ( 0.2000000 0.2823515 0.4347534), wk = 0.0071429 k( 47) = ( 0.2000000 0.2823515 0.6404304), wk = 0.0071429 k( 48) = ( 0.2000000 0.2823515 0.8461073), wk = 0.0071429 k( 49) = ( 0.2000000 0.2823515 1.0517843), wk = 0.0071429 k( 50) = ( 0.2000000 0.2823515 -0.3879544), wk = 0.0071429 k( 51) = ( 0.2000000 0.2823515 -0.1822775), wk = 0.0071429 k( 52) = ( 0.2000000 0.2823515 0.0233995), wk = 0.0071429 k( 53) = ( 0.2000000 0.2823515 0.2290764), wk = 0.0071429 k( 54) = ( 0.2000000 0.4252294 0.6108705), wk = 0.0071429 k( 55) = ( 0.2000000 0.4252294 0.8165475), wk = 0.0071429 k( 56) = ( 0.2000000 0.4252294 1.0222245), wk = 0.0071429 k( 57) = ( 0.2000000 0.4252294 1.2279014), wk = 0.0071429 k( 58) = ( 0.2000000 0.4252294 -0.2118373), wk = 0.0071429 k( 59) = ( 0.2000000 0.4252294 -0.0061604), wk = 0.0071429 k( 60) = ( 0.2000000 0.4252294 0.1995166), wk = 0.0071429 k( 61) = ( 0.2000000 0.4252294 0.4051936), wk = 0.0071429 k( 62) = ( 0.2000000 -0.4320376 -0.4458322), wk = 0.0071429 k( 63) = ( 0.2000000 -0.4320376 -0.2401552), wk = 0.0071429 k( 64) = ( 0.2000000 -0.4320376 -0.0344782), wk = 0.0071429 k( 65) = ( 0.2000000 -0.4320376 0.1711987), wk = 0.0071429 k( 66) = ( 0.2000000 -0.4320376 -1.2685400), wk = 0.0071429 k( 67) = ( 0.2000000 -0.4320376 -1.0628630), wk = 0.0071429 k( 68) = ( 0.2000000 -0.4320376 -0.8571861), wk = 0.0071429 k( 69) = ( 0.2000000 -0.4320376 -0.6515091), wk = 0.0071429 k( 70) = ( 0.2000000 -0.2891598 -0.2697150), wk = 0.0071429 k( 71) = ( 0.2000000 -0.2891598 -0.0640381), wk = 0.0071429 k( 72) = ( 0.2000000 -0.2891598 0.1416389), wk = 0.0071429 k( 73) = ( 0.2000000 -0.2891598 0.3473159), wk = 0.0071429 k( 74) = ( 0.2000000 -0.2891598 -1.0924229), wk = 0.0071429 k( 75) = ( 0.2000000 -0.2891598 -0.8867459), wk = 0.0071429 k( 76) = ( 0.2000000 -0.2891598 -0.6810690), wk = 0.0071429 k( 77) = ( 0.2000000 -0.2891598 -0.4753920), wk = 0.0071429 k( 78) = ( 0.2000000 -0.1462820 -0.0935979), wk = 0.0071429 k( 79) = ( 0.2000000 -0.1462820 0.1120790), wk = 0.0071429 k( 80) = ( 0.2000000 -0.1462820 0.3177560), wk = 0.0071429 k( 81) = ( 0.2000000 -0.1462820 0.5234330), wk = 0.0071429 k( 82) = ( 0.2000000 -0.1462820 -0.9163058), wk = 0.0071429 k( 83) = ( 0.2000000 -0.1462820 -0.7106288), wk = 0.0071429 k( 84) = ( 0.2000000 -0.1462820 -0.5049519), wk = 0.0071429 k( 85) = ( 0.2000000 -0.1462820 -0.2992749), wk = 0.0071429 k( 86) = ( 0.4000000 -0.0068083 0.1650384), wk = 0.0071429 k( 87) = ( 0.4000000 -0.0068083 0.3707153), wk = 0.0071429 k( 88) = ( 0.4000000 -0.0068083 0.5763923), wk = 0.0071429 k( 89) = ( 0.4000000 -0.0068083 0.7820693), wk = 0.0071429 k( 90) = ( 0.4000000 -0.0068083 -0.6576695), wk = 0.0071429 k( 91) = ( 0.4000000 -0.0068083 -0.4519925), wk = 0.0071429 k( 92) = ( 0.4000000 -0.0068083 -0.2463156), wk = 0.0071429 k( 93) = ( 0.4000000 -0.0068083 -0.0406386), wk = 0.0071429 k( 94) = ( 0.4000000 0.1360696 0.3411555), wk = 0.0071429 k( 95) = ( 0.4000000 0.1360696 0.5468324), wk = 0.0071429 k( 96) = ( 0.4000000 0.1360696 0.7525094), wk = 0.0071429 k( 97) = ( 0.4000000 0.1360696 0.9581864), wk = 0.0071429 k( 98) = ( 0.4000000 0.1360696 -0.4815524), wk = 0.0071429 k( 99) = ( 0.4000000 0.1360696 -0.2758754), wk = 0.0071429 k( 100) = ( 0.4000000 0.1360696 -0.0701984), wk = 0.0071429 k( 101) = ( 0.4000000 0.1360696 0.1354785), wk = 0.0071429 k( 102) = ( 0.4000000 0.2789474 0.5172726), wk = 0.0071429 k( 103) = ( 0.4000000 0.2789474 0.7229496), wk = 0.0071429 k( 104) = ( 0.4000000 0.2789474 0.9286265), wk = 0.0071429 k( 105) = ( 0.4000000 0.2789474 1.1343035), wk = 0.0071429 k( 106) = ( 0.4000000 0.2789474 -0.3054353), wk = 0.0071429 k( 107) = ( 0.4000000 0.2789474 -0.0997583), wk = 0.0071429 k( 108) = ( 0.4000000 0.2789474 0.1059187), wk = 0.0071429 k( 109) = ( 0.4000000 0.2789474 0.3115956), wk = 0.0071429 k( 110) = ( 0.4000000 0.4218252 0.6933897), wk = 0.0071429 k( 111) = ( 0.4000000 0.4218252 0.8990667), wk = 0.0071429 k( 112) = ( 0.4000000 0.4218252 1.1047436), wk = 0.0071429 k( 113) = ( 0.4000000 0.4218252 1.3104206), wk = 0.0071429 k( 114) = ( 0.4000000 0.4218252 -0.1293181), wk = 0.0071429 k( 115) = ( 0.4000000 0.4218252 0.0763588), wk = 0.0071429 k( 116) = ( 0.4000000 0.4218252 0.2820358), wk = 0.0071429 k( 117) = ( 0.4000000 0.4218252 0.4877127), wk = 0.0071429 k( 118) = ( 0.4000000 -0.4354418 -0.3633130), wk = 0.0071429 k( 119) = ( 0.4000000 -0.4354418 -0.1576360), wk = 0.0071429 k( 120) = ( 0.4000000 -0.4354418 0.0480410), wk = 0.0071429 k( 121) = ( 0.4000000 -0.4354418 0.2537179), wk = 0.0071429 k( 122) = ( 0.4000000 -0.4354418 -1.1860208), wk = 0.0071429 k( 123) = ( 0.4000000 -0.4354418 -0.9803439), wk = 0.0071429 k( 124) = ( 0.4000000 -0.4354418 -0.7746669), wk = 0.0071429 k( 125) = ( 0.4000000 -0.4354418 -0.5689899), wk = 0.0071429 k( 126) = ( 0.4000000 -0.2925639 -0.1871959), wk = 0.0071429 k( 127) = ( 0.4000000 -0.2925639 0.0184811), wk = 0.0071429 k( 128) = ( 0.4000000 -0.2925639 0.2241581), wk = 0.0071429 k( 129) = ( 0.4000000 -0.2925639 0.4298350), wk = 0.0071429 k( 130) = ( 0.4000000 -0.2925639 -1.0099037), wk = 0.0071429 k( 131) = ( 0.4000000 -0.2925639 -0.8042267), wk = 0.0071429 k( 132) = ( 0.4000000 -0.2925639 -0.5985498), wk = 0.0071429 k( 133) = ( 0.4000000 -0.2925639 -0.3928728), wk = 0.0071429 k( 134) = ( 0.4000000 -0.1496861 -0.0110787), wk = 0.0071429 k( 135) = ( 0.4000000 -0.1496861 0.1945982), wk = 0.0071429 k( 136) = ( 0.4000000 -0.1496861 0.4002752), wk = 0.0071429 k( 137) = ( 0.4000000 -0.1496861 0.6059522), wk = 0.0071429 k( 138) = ( 0.4000000 -0.1496861 -0.8337866), wk = 0.0071429 k( 139) = ( 0.4000000 -0.1496861 -0.6281096), wk = 0.0071429 k( 140) = ( 0.4000000 -0.1496861 -0.4224327), wk = 0.0071429 k( 141) = ( 0.4000000 -0.1496861 -0.2167557), wk = 0.0071429 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035714 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0071429 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0071429 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0071429 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0035714 k( 6) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0071429 k( 7) = ( 0.0000000 0.1428571 0.1250000), wk = 0.0071429 k( 8) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0071429 k( 9) = ( 0.0000000 0.1428571 0.3750000), wk = 0.0071429 k( 10) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0071429 k( 11) = ( 0.0000000 0.1428571 -0.3750000), wk = 0.0071429 k( 12) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0071429 k( 13) = ( 0.0000000 0.1428571 -0.1250000), wk = 0.0071429 k( 14) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0071429 k( 15) = ( 0.0000000 0.2857143 0.1250000), wk = 0.0071429 k( 16) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0071429 k( 17) = ( 0.0000000 0.2857143 0.3750000), wk = 0.0071429 k( 18) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0071429 k( 19) = ( 0.0000000 0.2857143 -0.3750000), wk = 0.0071429 k( 20) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0071429 k( 21) = ( 0.0000000 0.2857143 -0.1250000), wk = 0.0071429 k( 22) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0071429 k( 23) = ( 0.0000000 0.4285714 0.1250000), wk = 0.0071429 k( 24) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0071429 k( 25) = ( 0.0000000 0.4285714 0.3750000), wk = 0.0071429 k( 26) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0071429 k( 27) = ( 0.0000000 0.4285714 -0.3750000), wk = 0.0071429 k( 28) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0071429 k( 29) = ( 0.0000000 0.4285714 -0.1250000), wk = 0.0071429 k( 30) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0071429 k( 31) = ( 0.2000000 0.0000000 0.1250000), wk = 0.0071429 k( 32) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0071429 k( 33) = ( 0.2000000 0.0000000 0.3750000), wk = 0.0071429 k( 34) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0071429 k( 35) = ( 0.2000000 0.0000000 -0.3750000), wk = 0.0071429 k( 36) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0071429 k( 37) = ( 0.2000000 0.0000000 -0.1250000), wk = 0.0071429 k( 38) = ( 0.2000000 0.1428571 0.0000000), wk = 0.0071429 k( 39) = ( 0.2000000 0.1428571 0.1250000), wk = 0.0071429 k( 40) = ( 0.2000000 0.1428571 0.2500000), wk = 0.0071429 k( 41) = ( 0.2000000 0.1428571 0.3750000), wk = 0.0071429 k( 42) = ( 0.2000000 0.1428571 -0.5000000), wk = 0.0071429 k( 43) = ( 0.2000000 0.1428571 -0.3750000), wk = 0.0071429 k( 44) = ( 0.2000000 0.1428571 -0.2500000), wk = 0.0071429 k( 45) = ( 0.2000000 0.1428571 -0.1250000), wk = 0.0071429 k( 46) = ( 0.2000000 0.2857143 0.0000000), wk = 0.0071429 k( 47) = ( 0.2000000 0.2857143 0.1250000), wk = 0.0071429 k( 48) = ( 0.2000000 0.2857143 0.2500000), wk = 0.0071429 k( 49) = ( 0.2000000 0.2857143 0.3750000), wk = 0.0071429 k( 50) = ( 0.2000000 0.2857143 -0.5000000), wk = 0.0071429 k( 51) = ( 0.2000000 0.2857143 -0.3750000), wk = 0.0071429 k( 52) = ( 0.2000000 0.2857143 -0.2500000), wk = 0.0071429 k( 53) = ( 0.2000000 0.2857143 -0.1250000), wk = 0.0071429 k( 54) = ( 0.2000000 0.4285714 -0.0000000), wk = 0.0071429 k( 55) = ( 0.2000000 0.4285714 0.1250000), wk = 0.0071429 k( 56) = ( 0.2000000 0.4285714 0.2500000), wk = 0.0071429 k( 57) = ( 0.2000000 0.4285714 0.3750000), wk = 0.0071429 k( 58) = ( 0.2000000 0.4285714 -0.5000000), wk = 0.0071429 k( 59) = ( 0.2000000 0.4285714 -0.3750000), wk = 0.0071429 k( 60) = ( 0.2000000 0.4285714 -0.2500000), wk = 0.0071429 k( 61) = ( 0.2000000 0.4285714 -0.1250000), wk = 0.0071429 k( 62) = ( 0.2000000 -0.4285714 0.0000000), wk = 0.0071429 k( 63) = ( 0.2000000 -0.4285714 0.1250000), wk = 0.0071429 k( 64) = ( 0.2000000 -0.4285714 0.2500000), wk = 0.0071429 k( 65) = ( 0.2000000 -0.4285714 0.3750000), wk = 0.0071429 k( 66) = ( 0.2000000 -0.4285714 -0.5000000), wk = 0.0071429 k( 67) = ( 0.2000000 -0.4285714 -0.3750000), wk = 0.0071429 k( 68) = ( 0.2000000 -0.4285714 -0.2500000), wk = 0.0071429 k( 69) = ( 0.2000000 -0.4285714 -0.1250000), wk = 0.0071429 k( 70) = ( 0.2000000 -0.2857143 -0.0000000), wk = 0.0071429 k( 71) = ( 0.2000000 -0.2857143 0.1250000), wk = 0.0071429 k( 72) = ( 0.2000000 -0.2857143 0.2500000), wk = 0.0071429 k( 73) = ( 0.2000000 -0.2857143 0.3750000), wk = 0.0071429 k( 74) = ( 0.2000000 -0.2857143 -0.5000000), wk = 0.0071429 k( 75) = ( 0.2000000 -0.2857143 -0.3750000), wk = 0.0071429 k( 76) = ( 0.2000000 -0.2857143 -0.2500000), wk = 0.0071429 k( 77) = ( 0.2000000 -0.2857143 -0.1250000), wk = 0.0071429 k( 78) = ( 0.2000000 -0.1428571 -0.0000000), wk = 0.0071429 k( 79) = ( 0.2000000 -0.1428571 0.1250000), wk = 0.0071429 k( 80) = ( 0.2000000 -0.1428571 0.2500000), wk = 0.0071429 k( 81) = ( 0.2000000 -0.1428571 0.3750000), wk = 0.0071429 k( 82) = ( 0.2000000 -0.1428571 -0.5000000), wk = 0.0071429 k( 83) = ( 0.2000000 -0.1428571 -0.3750000), wk = 0.0071429 k( 84) = ( 0.2000000 -0.1428571 -0.2500000), wk = 0.0071429 k( 85) = ( 0.2000000 -0.1428571 -0.1250000), wk = 0.0071429 k( 86) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0071429 k( 87) = ( 0.4000000 0.0000000 0.1250000), wk = 0.0071429 k( 88) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0071429 k( 89) = ( 0.4000000 0.0000000 0.3750000), wk = 0.0071429 k( 90) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0071429 k( 91) = ( 0.4000000 0.0000000 -0.3750000), wk = 0.0071429 k( 92) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0071429 k( 93) = ( 0.4000000 0.0000000 -0.1250000), wk = 0.0071429 k( 94) = ( 0.4000000 0.1428571 0.0000000), wk = 0.0071429 k( 95) = ( 0.4000000 0.1428571 0.1250000), wk = 0.0071429 k( 96) = ( 0.4000000 0.1428571 0.2500000), wk = 0.0071429 k( 97) = ( 0.4000000 0.1428571 0.3750000), wk = 0.0071429 k( 98) = ( 0.4000000 0.1428571 -0.5000000), wk = 0.0071429 k( 99) = ( 0.4000000 0.1428571 -0.3750000), wk = 0.0071429 k( 100) = ( 0.4000000 0.1428571 -0.2500000), wk = 0.0071429 k( 101) = ( 0.4000000 0.1428571 -0.1250000), wk = 0.0071429 k( 102) = ( 0.4000000 0.2857143 0.0000000), wk = 0.0071429 k( 103) = ( 0.4000000 0.2857143 0.1250000), wk = 0.0071429 k( 104) = ( 0.4000000 0.2857143 0.2500000), wk = 0.0071429 k( 105) = ( 0.4000000 0.2857143 0.3750000), wk = 0.0071429 k( 106) = ( 0.4000000 0.2857143 -0.5000000), wk = 0.0071429 k( 107) = ( 0.4000000 0.2857143 -0.3750000), wk = 0.0071429 k( 108) = ( 0.4000000 0.2857143 -0.2500000), wk = 0.0071429 k( 109) = ( 0.4000000 0.2857143 -0.1250000), wk = 0.0071429 k( 110) = ( 0.4000000 0.4285714 -0.0000000), wk = 0.0071429 k( 111) = ( 0.4000000 0.4285714 0.1250000), wk = 0.0071429 k( 112) = ( 0.4000000 0.4285714 0.2500000), wk = 0.0071429 k( 113) = ( 0.4000000 0.4285714 0.3750000), wk = 0.0071429 k( 114) = ( 0.4000000 0.4285714 -0.5000000), wk = 0.0071429 k( 115) = ( 0.4000000 0.4285714 -0.3750000), wk = 0.0071429 k( 116) = ( 0.4000000 0.4285714 -0.2500000), wk = 0.0071429 k( 117) = ( 0.4000000 0.4285714 -0.1250000), wk = 0.0071429 k( 118) = ( 0.4000000 -0.4285714 0.0000000), wk = 0.0071429 k( 119) = ( 0.4000000 -0.4285714 0.1250000), wk = 0.0071429 k( 120) = ( 0.4000000 -0.4285714 0.2500000), wk = 0.0071429 k( 121) = ( 0.4000000 -0.4285714 0.3750000), wk = 0.0071429 k( 122) = ( 0.4000000 -0.4285714 -0.5000000), wk = 0.0071429 k( 123) = ( 0.4000000 -0.4285714 -0.3750000), wk = 0.0071429 k( 124) = ( 0.4000000 -0.4285714 -0.2500000), wk = 0.0071429 k( 125) = ( 0.4000000 -0.4285714 -0.1250000), wk = 0.0071429 k( 126) = ( 0.4000000 -0.2857143 -0.0000000), wk = 0.0071429 k( 127) = ( 0.4000000 -0.2857143 0.1250000), wk = 0.0071429 k( 128) = ( 0.4000000 -0.2857143 0.2500000), wk = 0.0071429 k( 129) = ( 0.4000000 -0.2857143 0.3750000), wk = 0.0071429 k( 130) = ( 0.4000000 -0.2857143 -0.5000000), wk = 0.0071429 k( 131) = ( 0.4000000 -0.2857143 -0.3750000), wk = 0.0071429 k( 132) = ( 0.4000000 -0.2857143 -0.2500000), wk = 0.0071429 k( 133) = ( 0.4000000 -0.2857143 -0.1250000), wk = 0.0071429 k( 134) = ( 0.4000000 -0.1428571 -0.0000000), wk = 0.0071429 k( 135) = ( 0.4000000 -0.1428571 0.1250000), wk = 0.0071429 k( 136) = ( 0.4000000 -0.1428571 0.2500000), wk = 0.0071429 k( 137) = ( 0.4000000 -0.1428571 0.3750000), wk = 0.0071429 k( 138) = ( 0.4000000 -0.1428571 -0.5000000), wk = 0.0071429 k( 139) = ( 0.4000000 -0.1428571 -0.3750000), wk = 0.0071429 k( 140) = ( 0.4000000 -0.1428571 -0.2500000), wk = 0.0071429 k( 141) = ( 0.4000000 -0.1428571 -0.1250000), wk = 0.0071429 Dense grid: 85531 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 606, 38) NL pseudopotentials 0.55 Mb ( 303, 118) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2374) G-vector shells 0.02 Mb ( 2160) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.41 Mb ( 606, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.14 Mb ( 118, 2, 38) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 29.98102, renormalised to 30.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 15.1 secs per-process dynamical memory: 86.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 37.0 secs total energy = -159.92048841 Ry Harris-Foulkes estimate = -162.03054801 Ry estimated scf accuracy < 2.62637886 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-03, avg # of iterations = 3.0 total cpu time spent up to now is 64.3 secs total energy = -159.15341357 Ry Harris-Foulkes estimate = -166.95567730 Ry estimated scf accuracy < 28.58823642 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-03, avg # of iterations = 3.0 total cpu time spent up to now is 90.9 secs total energy = -161.41050112 Ry Harris-Foulkes estimate = -161.73155079 Ry estimated scf accuracy < 1.03484175 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-03, avg # of iterations = 2.0 total cpu time spent up to now is 112.2 secs total energy = -161.57135517 Ry Harris-Foulkes estimate = -161.62760470 Ry estimated scf accuracy < 0.40179184 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 1.0 total cpu time spent up to now is 130.4 secs total energy = -161.59623358 Ry Harris-Foulkes estimate = -161.59797104 Ry estimated scf accuracy < 0.00699330 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-05, avg # of iterations = 3.4 total cpu time spent up to now is 154.1 secs total energy = -161.59650805 Ry Harris-Foulkes estimate = -161.59907283 Ry estimated scf accuracy < 0.02010834 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-05, avg # of iterations = 1.9 total cpu time spent up to now is 173.2 secs total energy = -161.59756484 Ry Harris-Foulkes estimate = -161.59770557 Ry estimated scf accuracy < 0.00062318 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-06, avg # of iterations = 1.9 total cpu time spent up to now is 192.3 secs total energy = -161.59763419 Ry Harris-Foulkes estimate = -161.59764486 Ry estimated scf accuracy < 0.00008854 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 2.6 total cpu time spent up to now is 212.3 secs total energy = -161.59763578 Ry Harris-Foulkes estimate = -161.59764435 Ry estimated scf accuracy < 0.00008911 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 1.0 total cpu time spent up to now is 230.4 secs total energy = -161.59763814 Ry Harris-Foulkes estimate = -161.59763947 Ry estimated scf accuracy < 0.00001025 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-08, avg # of iterations = 1.9 total cpu time spent up to now is 249.5 secs total energy = -161.59763892 Ry Harris-Foulkes estimate = -161.59763911 Ry estimated scf accuracy < 0.00000104 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-09, avg # of iterations = 3.0 total cpu time spent up to now is 271.1 secs total energy = -161.59763912 Ry Harris-Foulkes estimate = -161.59763913 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-10, avg # of iterations = 2.7 total cpu time spent up to now is 293.1 secs total energy = -161.59763913 Ry Harris-Foulkes estimate = -161.59763914 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-11, avg # of iterations = 2.0 total cpu time spent up to now is 312.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10695 PWs) bands (ev): -42.5611 -42.5611 -42.4630 -42.4630 -42.3720 -42.3720 -42.2766 -42.2766 -10.2184 -10.2184 -9.6269 -9.6269 -0.4442 -0.4442 -0.3713 -0.3713 -0.1005 -0.1005 1.4807 1.4807 1.5170 1.5170 1.5332 1.5332 1.5594 1.5594 2.8868 2.8868 3.1324 3.1324 3.5774 3.5774 3.6477 3.6477 4.8699 4.8699 5.9960 5.9960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2057 ( 10665 PWs) bands (ev): -42.5514 -42.5514 -42.4634 -42.4634 -42.3716 -42.3716 -42.2860 -42.2860 -10.2076 -10.2076 -9.6276 -9.6276 -0.4135 -0.4135 -0.3674 -0.3674 -0.1447 -0.1447 1.0106 1.0106 1.3329 1.3329 1.6368 1.6368 1.9422 1.9422 2.8919 2.8919 3.0709 3.0709 3.5725 3.5725 3.6332 3.6332 5.1192 5.1192 6.2839 6.2839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4114 ( 10670 PWs) bands (ev): -42.5245 -42.5245 -42.4643 -42.4643 -42.3706 -42.3706 -42.3123 -42.3123 -10.1819 -10.1819 -9.6286 -9.6286 -0.3749 -0.3749 -0.3496 -0.3496 -0.2135 -0.2135 0.4713 0.4713 1.0207 1.0207 1.8359 1.8359 2.3193 2.3193 2.8924 2.8924 3.0024 3.0024 3.5464 3.5464 3.6066 3.6066 5.7086 5.7086 6.5652 6.5652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6170 ( 10656 PWs) bands (ev): -42.4883 -42.4883 -42.4652 -42.4652 -42.3697 -42.3697 -42.3478 -42.3478 -10.1566 -10.1566 -9.6286 -9.6286 -0.4297 -0.4297 -0.3242 -0.3242 -0.1717 -0.1717 0.0563 0.0563 0.7544 0.7544 2.0580 2.0580 2.5906 2.5906 2.8609 2.8609 3.1912 3.1912 3.4914 3.4914 3.5971 3.5971 5.3493 5.3493 6.8705 6.8705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.8227 ( 10684 PWs) bands (ev): -42.4661 -42.4661 -42.4655 -42.4655 -42.3699 -42.3699 -42.3694 -42.3694 -10.1462 -10.1462 -9.6284 -9.6284 -0.4694 -0.4694 -0.2867 -0.2867 -0.1380 -0.1380 -0.1182 -0.1182 0.6530 0.6530 2.1596 2.1596 2.6506 2.6506 2.8469 2.8469 3.4359 3.4359 3.5183 3.5183 3.5979 3.5979 4.7434 4.7434 8.0402 8.0402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1208 0.1208 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1761 ( 10674 PWs) bands (ev): -42.5516 -42.5516 -42.4537 -42.4537 -42.3812 -42.3812 -42.2858 -42.2858 -10.1995 -10.1995 -9.6348 -9.6348 -0.4266 -0.4266 -0.3025 -0.3025 -0.1692 -0.1692 0.9587 0.9587 1.3029 1.3029 1.5095 1.5095 2.0905 2.0905 2.8978 2.8978 3.0435 3.0435 3.5556 3.5556 3.6203 3.6203 5.3185 5.3185 6.2766 6.2766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429 0.3818 ( 10675 PWs) bands (ev): -42.5271 -42.5271 -42.4431 -42.4431 -42.3917 -42.3917 -42.3097 -42.3097 -10.1767 -10.1767 -9.6337 -9.6337 -0.3898 -0.3898 -0.3067 -0.3067 -0.2548 -0.2548 0.5140 0.5140 1.0122 1.0122 1.7079 1.7079 2.5524 2.5524 2.8676 2.8676 2.9784 2.9784 3.5308 3.5308 3.5931 3.5931 5.9157 5.9157 6.4576 6.4576 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.5875 ( 10653 PWs) bands (ev): -42.4915 -42.4915 -42.4516 -42.4516 -42.3833 -42.3833 -42.3446 -42.3446 -10.1524 -10.1524 -9.6338 -9.6338 -0.4476 -0.4476 -0.2837 -0.2837 -0.2203 -0.2203 0.1384 0.1384 0.7340 0.7340 1.9451 1.9451 2.6936 2.6936 2.8529 2.8529 3.2818 3.2818 3.4700 3.4700 3.5811 3.5811 5.3699 5.3699 6.8548 6.8548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0111 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.7931 ( 10670 PWs) bands (ev): -42.4678 -42.4678 -42.4643 -42.4643 -42.3716 -42.3716 -42.3672 -42.3672 -10.1405 -10.1405 -9.6357 -9.6357 -0.4639 -0.4639 -0.2576 -0.2576 -0.2185 -0.2185 0.0058 0.0058 0.6089 0.6089 2.0518 2.0518 2.6400 2.6400 2.8445 2.8445 3.4058 3.4058 3.4961 3.4961 3.5791 3.5791 5.0103 5.0103 7.7229 7.7229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5569 0.5569 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.6466 ( 10675 PWs) bands (ev): -42.4811 -42.4811 -42.4805 -42.4805 -42.3550 -42.3550 -42.3545 -42.3545 -10.1477 -10.1477 -9.6390 -9.6390 -0.3895 -0.3895 -0.3197 -0.3197 -0.1637 -0.1637 0.0929 0.0929 0.6777 0.6777 1.9690 1.9690 2.4026 2.4026 2.8853 2.8853 3.1673 3.1673 3.4819 3.4819 3.5969 3.5969 5.7119 5.7119 7.0358 7.0358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.4409 ( 10681 PWs) bands (ev): -42.5174 -42.5174 -42.4856 -42.4856 -42.3496 -42.3496 -42.3193 -42.3193 -10.1699 -10.1699 -9.6412 -9.6412 -0.3749 -0.3749 -0.2973 -0.2973 -0.1265 -0.1265 0.4018 0.4018 0.9119 0.9119 1.7817 1.7817 2.0306 2.0306 2.9176 2.9176 3.0394 3.0394 3.5621 3.5621 3.6193 3.6193 5.8637 5.8637 6.9428 6.9428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429-0.2352 ( 10683 PWs) bands (ev): -42.5461 -42.5461 -42.4818 -42.4818 -42.3534 -42.3534 -42.2912 -42.2912 -10.1946 -10.1946 -9.6404 -9.6404 -0.3785 -0.3785 -0.3331 -0.3331 -0.0735 -0.0735 0.8769 0.8769 1.2179 1.2179 1.5568 1.5568 1.7644 1.7644 2.8876 2.8876 3.1054 3.1054 3.5874 3.5874 3.6533 3.6533 5.2814 5.2814 6.7956 6.7956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429-0.0296 ( 10672 PWs) bands (ev): -42.5584 -42.5584 -42.4699 -42.4699 -42.3651 -42.3651 -42.2792 -42.2792 -10.2070 -10.2070 -9.6374 -9.6374 -0.4136 -0.4136 -0.3375 -0.3375 -0.0743 -0.0743 1.1920 1.1920 1.4191 1.4191 1.4698 1.4698 1.6749 1.6749 2.8954 2.8954 3.1396 3.1396 3.5602 3.5602 3.6554 3.6554 5.0480 5.0480 6.3170 6.3170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2858 0.3522 ( 10670 PWs) bands (ev): -42.5251 -42.5251 -42.4278 -42.4278 -42.4072 -42.4072 -42.3116 -42.3116 -10.1568 -10.1568 -9.6519 -9.6519 -0.3698 -0.3698 -0.3324 -0.3324 -0.1419 -0.1419 0.4594 0.4594 0.9160 0.9160 1.4877 1.4877 2.6290 2.6290 2.8318 2.8318 2.9854 2.9854 3.5302 3.5302 3.5887 3.5887 6.3762 6.3762 6.5754 6.5754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2858 0.5579 ( 10669 PWs) bands (ev): -42.4909 -42.4909 -42.4436 -42.4436 -42.3914 -42.3914 -42.3452 -42.3452 -10.1375 -10.1375 -9.6500 -9.6500 -0.4538 -0.4538 -0.2947 -0.2947 -0.1321 -0.1321 0.1934 0.1934 0.6595 0.6595 1.7537 1.7537 2.6433 2.6433 2.7955 2.7955 3.3597 3.3597 3.4951 3.4951 3.5913 3.5913 5.6106 5.6106 7.1172 7.1172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9739 0.9739 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2858 0.7636 ( 10683 PWs) bands (ev): -42.4736 -42.4736 -42.4592 -42.4592 -42.3765 -42.3765 -42.3616 -42.3616 -10.1277 -10.1277 -9.6525 -9.6525 -0.4598 -0.4598 -0.2645 -0.2645 -0.1592 -0.1592 0.1315 0.1315 0.5299 0.5299 1.8285 1.8285 2.5678 2.5678 2.8247 2.8247 3.3887 3.3887 3.4841 3.4841 3.5872 3.5872 5.4921 5.4921 7.5513 7.5513 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8158 0.8158 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2858 0.9693 ( 10680 PWs) bands (ev): -42.4955 -42.4955 -42.4699 -42.4699 -42.3659 -42.3659 -42.3400 -42.3400 -10.1324 -10.1324 -9.6588 -9.6588 -0.3448 -0.3448 -0.2700 -0.2700 -0.1950 -0.1950 0.2548 0.2548 0.5556 0.5556 1.6894 1.6894 2.3312 2.3312 2.9106 2.9106 3.1601 3.1601 3.4548 3.4548 3.6036 3.6036 6.2659 6.2659 7.1195 7.1195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0332 0.0332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2858-0.4705 ( 10669 PWs) bands (ev): -42.5060 -42.5060 -42.5055 -42.5055 -42.3305 -42.3305 -42.3300 -42.3300 -10.1491 -10.1491 -9.6649 -9.6649 -0.3273 -0.3273 -0.2042 -0.2042 -0.0918 -0.0918 0.4278 0.4278 0.7351 0.7351 1.5532 1.5532 1.8641 1.8641 2.9289 2.9289 3.0622 3.0622 3.5722 3.5722 3.6459 3.6459 6.1987 6.1987 7.4055 7.4055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2858-0.2648 ( 10680 PWs) bands (ev): -42.5359 -42.5359 -42.5022 -42.5022 -42.3334 -42.3334 -42.3010 -42.3010 -10.1684 -10.1684 -9.6666 -9.6666 -0.3289 -0.3289 -0.2161 -0.2161 0.0186 0.0186 0.6672 0.6672 1.0494 1.0494 1.4274 1.4274 1.5227 1.5227 2.8499 2.8499 3.1310 3.1310 3.6365 3.6365 3.6947 3.6947 5.6925 5.6925 7.4943 7.4943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2858-0.0591 ( 10681 PWs) bands (ev): -42.5505 -42.5505 -42.4859 -42.4859 -42.3495 -42.3495 -42.2867 -42.2867 -10.1790 -10.1790 -9.6629 -9.6629 -0.3372 -0.3372 -0.2459 -0.2459 -0.0063 -0.0063 0.8257 0.8257 1.2385 1.2385 1.3249 1.3249 1.6030 1.6030 2.8581 2.8581 3.1453 3.1453 3.6059 3.6059 3.6890 3.6890 5.4881 5.4881 7.0521 7.0521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2858 0.1466 ( 10678 PWs) bands (ev): -42.5467 -42.5467 -42.4593 -42.4593 -42.3758 -42.3758 -42.2905 -42.2905 -10.1742 -10.1742 -9.6569 -9.6569 -0.3881 -0.3881 -0.2041 -0.2041 -0.1379 -0.1379 0.7443 0.7443 1.1319 1.1319 1.3222 1.3222 2.1019 2.1019 2.8960 2.8960 3.0414 3.0414 3.5513 3.5513 3.6284 3.6284 5.7329 5.7329 6.7899 6.7899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286 0.5284 ( 10681 PWs) bands (ev): -42.4869 -42.4869 -42.4449 -42.4449 -42.3903 -42.3903 -42.3488 -42.3488 -10.1223 -10.1223 -9.6650 -9.6650 -0.4626 -0.4626 -0.2788 -0.2788 -0.0363 -0.0363 0.1742 0.1742 0.5918 0.5918 1.6186 1.6186 2.5483 2.5483 2.7463 2.7463 3.3856 3.3856 3.5456 3.5456 3.6076 3.6076 5.7478 5.7478 7.6699 7.6699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8478 0.8478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.7340 ( 10680 PWs) bands (ev): -42.4807 -42.4807 -42.4519 -42.4519 -42.3836 -42.3836 -42.3548 -42.3548 -10.1184 -10.1184 -9.6661 -9.6661 -0.4643 -0.4643 -0.2644 -0.2644 -0.0565 -0.0565 0.1674 0.1674 0.5305 0.5305 1.6443 1.6443 2.5144 2.5144 2.7712 2.7712 3.3966 3.3966 3.5185 3.5185 3.6078 3.6078 5.7523 5.7523 7.6379 7.6379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7128 0.7128 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.9397 ( 10678 PWs) bands (ev): -42.5086 -42.5086 -42.4553 -42.4553 -42.3802 -42.3802 -42.3273 -42.3273 -10.1245 -10.1245 -9.6734 -9.6734 -0.3423 -0.3423 -0.2651 -0.2651 -0.1149 -0.1149 0.3462 0.3462 0.5742 0.5742 1.4273 1.4273 2.3831 2.3831 2.8999 2.8999 3.1142 3.1142 3.4554 3.4554 3.6198 3.6198 6.6866 6.6866 6.9922 6.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0319 0.0319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 1.1454 ( 10677 PWs) bands (ev): -42.5230 -42.5230 -42.4911 -42.4911 -42.3448 -42.3448 -42.3132 -42.3132 -10.1366 -10.1366 -9.6827 -9.6827 -0.2725 -0.2725 -0.1383 -0.1383 -0.1041 -0.1041 0.5531 0.5531 0.6388 0.6388 1.3032 1.3032 1.8748 1.8748 2.9140 2.9140 3.0669 3.0669 3.5720 3.5720 3.6708 3.6708 6.3752 6.3752 7.6535 7.6535 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286-0.2944 ( 10676 PWs) bands (ev): -42.5217 -42.5217 -42.5213 -42.5213 -42.3149 -42.3149 -42.3145 -42.3145 -10.1481 -10.1481 -9.6883 -9.6883 -0.2725 -0.2725 -0.1069 -0.1069 0.0758 0.0758 0.5157 0.5157 0.9666 0.9666 1.2958 1.2958 1.3871 1.3871 2.8213 2.8213 3.1375 3.1375 3.6756 3.6756 3.7297 3.7297 6.0096 6.0096 7.9625 7.9625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286-0.0887 ( 10685 PWs) bands (ev): -42.5380 -42.5380 -42.5043 -42.5043 -42.3315 -42.3315 -42.2988 -42.2988 -10.1525 -10.1525 -9.6865 -9.6865 -0.2696 -0.2696 -0.1333 -0.1333 0.0648 0.0648 0.5632 0.5632 1.0501 1.0501 1.2279 1.2279 1.4600 1.4600 2.8211 2.8211 3.1424 3.1424 3.6661 3.6661 3.7258 3.7258 5.9212 5.9212 7.7766 7.7766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286 0.1170 ( 10681 PWs) bands (ev): -42.5369 -42.5369 -42.4744 -42.4744 -42.3610 -42.3610 -42.2998 -42.2998 -10.1468 -10.1468 -9.6788 -9.6788 -0.3166 -0.3166 -0.1466 -0.1466 -0.0818 -0.0818 0.5616 0.5616 0.8761 0.8761 1.2226 1.2226 1.9861 1.9861 2.8897 2.8897 3.0647 3.0647 3.5591 3.5591 3.6635 3.6635 6.1748 6.1748 7.4147 7.4147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286 0.3227 ( 10678 PWs) bands (ev): -42.5187 -42.5187 -42.4384 -42.4384 -42.3968 -42.3968 -42.3176 -42.3176 -10.1342 -10.1342 -9.6701 -9.6701 -0.3576 -0.3576 -0.3004 -0.3004 -0.0601 -0.0601 0.3623 0.3623 0.7605 0.7605 1.3497 1.3497 2.5174 2.5174 2.8524 2.8524 3.0436 3.0436 3.4988 3.4988 3.6111 3.6111 6.6843 6.6843 6.8011 6.8011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0034 0.0825 ( 10683 PWs) bands (ev): -42.5547 -42.5547 -42.4792 -42.4792 -42.3560 -42.3560 -42.2827 -42.2827 -10.1960 -10.1960 -9.6474 -9.6474 -0.3748 -0.3748 -0.3138 -0.3138 -0.0387 -0.0387 1.0241 1.0241 1.3644 1.3644 1.3962 1.3962 1.6265 1.6265 2.8796 2.8796 3.1473 3.1473 3.5791 3.5791 3.6721 3.6721 5.2104 5.2104 6.6650 6.6650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0034 0.2882 ( 10680 PWs) bands (ev): -42.5378 -42.5378 -42.4916 -42.4916 -42.3438 -42.3438 -42.2992 -42.2992 -10.1807 -10.1807 -9.6504 -9.6504 -0.3664 -0.3664 -0.2766 -0.2766 -0.0462 -0.0462 0.7126 0.7126 1.0857 1.0857 1.5462 1.5462 1.7069 1.7069 2.8788 2.8788 3.1039 3.1039 3.6037 3.6037 3.6620 3.6620 5.5287 5.5287 7.1633 7.1633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0034 0.4939 ( 10675 PWs) bands (ev): -42.5061 -42.5061 -42.4933 -42.4933 -42.3421 -42.3421 -42.3303 -42.3303 -10.1571 -10.1571 -9.6497 -9.6497 -0.3559 -0.3559 -0.2732 -0.2732 -0.1161 -0.1161 0.3286 0.3286 0.7906 0.7906 1.7435 1.7435 2.0187 2.0187 2.9309 2.9309 3.0520 3.0520 3.5493 3.5493 3.6214 3.6214 6.1018 6.1018 7.0277 7.0277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0034 0.6996 ( 10663 PWs) bands (ev): -42.4840 -42.4840 -42.4708 -42.4708 -42.3651 -42.3651 -42.3512 -42.3512 -10.1391 -10.1391 -9.6455 -9.6455 -0.3933 -0.3933 -0.2864 -0.2864 -0.1995 -0.1995 0.1248 0.1248 0.6033 0.6033 1.8981 1.8981 2.4302 2.4302 2.8842 2.8842 3.2169 3.2169 3.4547 3.4547 3.5924 3.5924 5.7598 5.7598 7.2437 7.2437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0333 0.0333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0034-0.7402 ( 10667 PWs) bands (ev): -42.4661 -42.4661 -42.4656 -42.4656 -42.3698 -42.3698 -42.3694 -42.3694 -10.1367 -10.1367 -9.6412 -9.6412 -0.4678 -0.4678 -0.2590 -0.2590 -0.2023 -0.2023 0.0607 0.0607 0.5868 0.5868 1.9666 1.9666 2.6399 2.6399 2.8334 2.8334 3.4006 3.4006 3.5198 3.5198 3.5720 3.5720 5.1498 5.1498 7.5413 7.5413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6489 0.6489 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0034-0.5345 ( 10661 PWs) bands (ev): -42.4991 -42.4991 -42.4431 -42.4431 -42.3918 -42.3918 -42.3371 -42.3371 -10.1513 -10.1513 -9.6394 -9.6394 -0.4360 -0.4360 -0.2980 -0.2980 -0.2008 -0.2008 0.2227 0.2227 0.7528 0.7528 1.8263 1.8263 2.6948 2.6948 2.8409 2.8409 3.2343 3.2343 3.4769 3.4769 3.5854 3.5854 5.6462 5.6462 6.7587 6.7587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0034-0.3288 ( 10678 PWs) bands (ev): -42.5327 -42.5327 -42.4376 -42.4376 -42.3973 -42.3973 -42.3042 -42.3042 -10.1748 -10.1748 -9.6403 -9.6403 -0.3920 -0.3920 -0.2987 -0.2987 -0.2185 -0.2185 0.5840 0.5840 1.0429 1.0429 1.5717 1.5717 2.5237 2.5237 2.8627 2.8627 2.9687 2.9687 3.5389 3.5389 3.5920 3.5920 5.9523 5.9523 6.5446 6.5446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0034-0.1232 ( 10684 PWs) bands (ev): -42.5529 -42.5529 -42.4588 -42.4588 -42.3762 -42.3762 -42.2845 -42.2845 -10.1935 -10.1935 -9.6432 -9.6432 -0.4166 -0.4166 -0.2702 -0.2702 -0.1366 -0.1366 0.9431 0.9431 1.2823 1.2823 1.4176 1.4176 2.0129 2.0129 2.9035 2.9035 3.0632 3.0632 3.5497 3.5497 3.6303 3.6303 5.3788 5.3788 6.4281 6.4281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1395 0.2586 ( 10677 PWs) bands (ev): -42.5453 -42.5453 -42.4712 -42.4712 -42.3641 -42.3641 -42.2917 -42.2917 -10.1643 -10.1643 -9.6683 -9.6683 -0.3532 -0.3532 -0.1721 -0.1721 -0.0867 -0.0867 0.6822 0.6822 1.0562 1.0562 1.2657 1.2657 1.9483 1.9483 2.8820 2.8820 3.0774 3.0774 3.5675 3.5675 3.6567 3.6567 5.8395 5.8395 7.1053 7.1053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1395 0.4643 ( 10680 PWs) bands (ev): -42.5151 -42.5151 -42.4731 -42.4731 -42.3622 -42.3622 -42.3213 -42.3213 -10.1445 -10.1445 -9.6643 -9.6643 -0.3363 -0.3363 -0.2489 -0.2489 -0.1110 -0.1110 0.3997 0.3997 0.7990 0.7990 1.4840 1.4840 2.2136 2.2136 2.9143 2.9143 3.0389 3.0389 3.4860 3.4860 3.6183 3.6183 6.2581 6.2581 6.9312 6.9312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1395 0.6700 ( 10674 PWs) bands (ev): -42.4791 -42.4791 -42.4706 -42.4706 -42.3647 -42.3647 -42.3567 -42.3567 -10.1280 -10.1280 -9.6593 -9.6593 -0.4487 -0.4487 -0.2990 -0.2990 -0.0997 -0.0997 0.2223 0.2223 0.6339 0.6339 1.6821 1.6821 2.5784 2.5784 2.8923 2.8923 3.2458 3.2458 3.3709 3.3709 3.5594 3.5594 5.7612 5.7612 6.9534 6.9534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9425 0.9425 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1395 0.8757 ( 10680 PWs) bands (ev): -42.4674 -42.4674 -42.4647 -42.4647 -42.3705 -42.3705 -42.3683 -42.3683 -10.1239 -10.1239 -9.6571 -9.6571 -0.4984 -0.4984 -0.3148 -0.3148 -0.0896 -0.0896 0.1759 0.1759 0.6042 0.6042 1.7368 1.7368 2.7067 2.7067 2.8740 2.8740 3.3029 3.3029 3.4831 3.4831 3.5360 3.5360 5.3215 5.3215 7.1770 7.1770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0043 0.0043 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1395-0.5641 ( 10676 PWs) bands (ev): -42.4973 -42.4973 -42.4584 -42.4584 -42.3768 -42.3768 -42.3388 -42.3388 -10.1344 -10.1344 -9.6593 -9.6593 -0.4246 -0.4246 -0.2902 -0.2902 -0.0904 -0.0904 0.2527 0.2527 0.7110 0.7110 1.6101 1.6101 2.5442 2.5442 2.8843 2.8843 3.1594 3.1594 3.4149 3.4149 3.5867 3.5867 6.0076 6.0076 6.7910 6.7910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3926 0.3926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1395-0.3584 ( 10682 PWs) bands (ev): -42.5323 -42.5323 -42.4558 -42.4558 -42.3793 -42.3793 -42.3044 -42.3044 -10.1540 -10.1540 -9.6638 -9.6638 -0.3591 -0.3591 -0.2361 -0.2361 -0.1140 -0.1140 0.5257 0.5257 0.9383 0.9383 1.3363 1.3363 2.2920 2.2920 2.8862 2.8862 3.0085 3.0085 3.5227 3.5227 3.6219 3.6219 6.1676 6.1676 6.9886 6.9886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1395-0.1527 ( 10671 PWs) bands (ev): -42.5551 -42.5551 -42.4591 -42.4591 -42.3760 -42.3760 -42.2821 -42.2821 -10.1713 -10.1713 -9.6675 -9.6675 -0.4001 -0.4001 -0.1580 -0.1580 -0.0831 -0.0831 0.7403 0.7403 1.1670 1.1670 1.2608 1.2608 1.9815 1.9815 2.9274 2.9274 3.0844 3.0844 3.5305 3.5305 3.6559 3.6559 5.7609 5.7609 6.7820 6.7820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1395 0.0530 ( 10660 PWs) bands (ev): -42.5598 -42.5598 -42.4657 -42.4657 -42.3696 -42.3696 -42.2775 -42.2775 -10.1756 -10.1756 -9.6692 -9.6692 -0.4016 -0.4016 -0.1663 -0.1663 -0.0326 -0.0326 0.7473 0.7473 1.2208 1.2208 1.3688 1.3688 1.7819 1.7819 2.9255 2.9255 3.1498 3.1498 3.5121 3.5121 3.6856 3.6856 5.6283 5.6283 6.7460 6.7460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2824 0.4348 ( 10678 PWs) bands (ev): -42.5196 -42.5196 -42.4520 -42.4520 -42.3833 -42.3833 -42.3166 -42.3166 -10.1305 -10.1305 -9.6756 -9.6756 -0.3329 -0.3329 -0.2643 -0.2643 -0.0763 -0.0763 0.3914 0.3914 0.7052 0.7052 1.3107 1.3107 2.3761 2.3761 2.8959 2.8959 3.0444 3.0444 3.4835 3.4835 3.6277 3.6277 6.7426 6.7426 6.9438 6.9438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2824 0.6404 ( 10682 PWs) bands (ev): -42.4834 -42.4834 -42.4587 -42.4587 -42.3767 -42.3767 -42.3523 -42.3523 -10.1194 -10.1194 -9.6679 -9.6679 -0.4647 -0.4647 -0.3090 -0.3090 -0.0303 -0.0303 0.2515 0.2515 0.5857 0.5857 1.5758 1.5758 2.5818 2.5818 2.8685 2.8685 3.3087 3.3087 3.3718 3.3718 3.5698 3.5698 5.8700 5.8700 6.9750 6.9750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9386 0.9386 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2824 0.8461 ( 10678 PWs) bands (ev): -42.4685 -42.4685 -42.4653 -42.4653 -42.3701 -42.3701 -42.3669 -42.3669 -10.1169 -10.1169 -9.6662 -9.6662 -0.5022 -0.5022 -0.3334 -0.3334 -0.0243 -0.0243 0.2483 0.2483 0.5745 0.5745 1.6146 1.6146 2.7021 2.7021 2.8864 2.8864 3.2659 3.2659 3.4369 3.4369 3.5389 3.5389 5.5683 5.5683 6.9460 6.9460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1139 0.1139 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2824 1.0518 ( 10684 PWs) bands (ev): -42.4914 -42.4914 -42.4757 -42.4757 -42.3599 -42.3599 -42.3444 -42.3444 -10.1241 -10.1241 -9.6719 -9.6719 -0.3839 -0.3839 -0.2936 -0.2936 -0.0494 -0.0494 0.3555 0.3555 0.5874 0.5874 1.5051 1.5051 2.3794 2.3794 2.9157 2.9157 3.1484 3.1484 3.3869 3.3869 3.5842 3.5842 6.4532 6.4532 6.6909 6.6909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8351 0.8351 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2824-0.3880 ( 10686 PWs) bands (ev): -42.5271 -42.5271 -42.4773 -42.4773 -42.3583 -42.3583 -42.3093 -42.3093 -10.1371 -10.1371 -9.6812 -9.6812 -0.2930 -0.2930 -0.1654 -0.1654 -0.0916 -0.0916 0.5106 0.5106 0.7298 0.7298 1.2625 1.2625 2.0260 2.0260 2.9118 2.9118 3.0519 3.0519 3.5350 3.5350 3.6583 3.6583 6.3818 6.3818 7.4518 7.4518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2824-0.1823 ( 10682 PWs) bands (ev): -42.5522 -42.5522 -42.4728 -42.4728 -42.3627 -42.3627 -42.2847 -42.2847 -10.1486 -10.1486 -9.6881 -9.6881 -0.3322 -0.3322 -0.1850 -0.1850 0.0061 0.0061 0.6172 0.6172 0.9610 0.9610 1.1537 1.1537 1.8514 1.8514 2.8942 2.8942 3.1287 3.1287 3.5927 3.5927 3.7094 3.7094 6.1698 6.1698 7.4546 7.4546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2824 0.0234 ( 10693 PWs) bands (ev): -42.5597 -42.5597 -42.4639 -42.4639 -42.3716 -42.3716 -42.2774 -42.2774 -10.1515 -10.1515 -9.6891 -9.6891 -0.3639 -0.3639 -0.2203 -0.2203 0.0253 0.0253 0.6270 0.6270 1.0036 1.0036 1.2243 1.2243 1.8556 1.8556 2.9416 2.9416 3.1592 3.1592 3.5401 3.5401 3.7295 3.7295 6.1876 6.1876 7.2096 7.2096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2824 0.2291 ( 10698 PWs) bands (ev): -42.5480 -42.5480 -42.4546 -42.4546 -42.3808 -42.3808 -42.2889 -42.2889 -10.1439 -10.1439 -9.6841 -9.6841 -0.3469 -0.3469 -0.1699 -0.1699 -0.0912 -0.0912 0.6030 0.6030 0.9039 0.9039 1.1053 1.1053 2.1240 2.1240 2.9254 2.9254 3.0542 3.0542 3.5692 3.5692 3.6607 3.6607 6.4208 6.4208 7.3196 7.3196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4252 0.6109 ( 10685 PWs) bands (ev): -42.4839 -42.4839 -42.4513 -42.4513 -42.3842 -42.3842 -42.3516 -42.3516 -10.1210 -10.1210 -9.6631 -9.6631 -0.4471 -0.4471 -0.2657 -0.2657 -0.1068 -0.1068 0.1882 0.1882 0.5144 0.5144 1.6733 1.6733 2.5194 2.5194 2.8158 2.8158 3.3616 3.3616 3.4609 3.4609 3.5980 3.5980 5.8299 5.8299 7.4971 7.4971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9700 0.9700 0.0215 0.0215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4252 0.8165 ( 10689 PWs) bands (ev): -42.4758 -42.4758 -42.4597 -42.4597 -42.3755 -42.3755 -42.3600 -42.3600 -10.1237 -10.1237 -9.6600 -9.6600 -0.4879 -0.4879 -0.3073 -0.3073 -0.0652 -0.0652 0.1892 0.1892 0.6107 0.6107 1.6873 1.6873 2.6508 2.6508 2.8510 2.8510 3.3436 3.3436 3.4426 3.4426 3.5588 3.5588 5.4982 5.4982 7.0989 7.0989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9919 0.9919 0.0776 0.0776 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4252 1.0222 ( 10675 PWs) bands (ev): -42.4926 -42.4926 -42.4814 -42.4814 -42.3540 -42.3540 -42.3434 -42.3434 -10.1317 -10.1317 -9.6662 -9.6662 -0.3631 -0.3631 -0.2765 -0.2765 -0.0985 -0.0985 0.3255 0.3255 0.6499 0.6499 1.5691 1.5691 2.3118 2.3118 2.9202 2.9202 3.1133 3.1133 3.4246 3.4246 3.5907 3.5907 6.3318 6.3318 6.7892 6.7892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2404 0.2404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4252 1.2279 ( 10679 PWs) bands (ev): -42.5175 -42.5175 -42.4984 -42.4984 -42.3377 -42.3377 -42.3185 -42.3185 -10.1400 -10.1400 -9.6782 -9.6782 -0.2901 -0.2901 -0.1513 -0.1513 -0.0936 -0.0936 0.5168 0.5168 0.6552 0.6552 1.3797 1.3797 1.8326 1.8326 2.9181 2.9181 3.0690 3.0690 3.5826 3.5826 3.6668 3.6668 6.3267 6.3267 7.6422 7.6422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4252-0.2118 ( 10677 PWs) bands (ev): -42.5443 -42.5443 -42.4922 -42.4922 -42.3438 -42.3438 -42.2922 -42.2922 -10.1438 -10.1438 -9.6887 -9.6887 -0.4118 -0.4118 -0.1673 -0.1673 0.1049 0.1049 0.5664 0.5664 0.8817 0.8817 1.1060 1.1060 1.7336 1.7336 2.8612 2.8612 3.1515 3.1515 3.6611 3.6611 3.7490 3.7490 6.3106 6.3106 8.0459 8.0459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4252-0.0062 ( 10697 PWs) bands (ev): -42.5544 -42.5544 -42.4751 -42.4751 -42.3607 -42.3607 -42.2824 -42.2824 -10.1411 -10.1411 -9.6915 -9.6915 -0.4685 -0.4685 -0.2446 -0.2446 0.1142 0.1142 0.6574 0.6574 0.8558 0.8558 1.0624 1.0624 1.8593 1.8593 2.8967 2.8967 3.1650 3.1650 3.6376 3.6376 3.7718 3.7718 6.5521 6.5521 7.8975 7.8975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4252 0.1995 ( 10710 PWs) bands (ev): -42.5456 -42.5456 -42.4504 -42.4504 -42.3851 -42.3851 -42.2910 -42.2910 -10.1335 -10.1335 -9.6852 -9.6852 -0.3868 -0.3868 -0.2741 -0.2741 -0.0509 -0.0509 0.6065 0.6065 0.6731 0.6731 1.1131 1.1131 2.1677 2.1677 2.9439 2.9439 3.0655 3.0655 3.6125 3.6125 3.6860 3.6860 7.0281 7.0281 7.6864 7.6864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4252 0.4052 ( 10686 PWs) bands (ev): -42.5198 -42.5198 -42.4312 -42.4312 -42.4043 -42.4043 -42.3162 -42.3162 -10.1251 -10.1251 -9.6735 -9.6735 -0.2827 -0.2827 -0.2475 -0.2475 -0.2169 -0.2169 0.3342 0.3342 0.5474 0.5474 1.3680 1.3680 2.4239 2.4239 2.8775 2.8775 3.0891 3.0891 3.5439 3.5439 3.6233 3.6233 6.9658 6.9658 7.4757 7.4757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4320-0.4458 ( 10663 PWs) bands (ev): -42.4842 -42.4842 -42.4510 -42.4510 -42.3839 -42.3839 -42.3518 -42.3518 -10.1408 -10.1408 -9.6431 -9.6431 -0.4622 -0.4622 -0.2800 -0.2800 -0.1756 -0.1756 0.1399 0.1399 0.6503 0.6503 1.8684 1.8684 2.6651 2.6651 2.8197 2.8197 3.3945 3.3945 3.4832 3.4832 3.5805 3.5805 5.3706 5.3706 7.1184 7.1184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7425 0.7425 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4320-0.2402 ( 10668 PWs) bands (ev): -42.5077 -42.5077 -42.4678 -42.4678 -42.3673 -42.3673 -42.3287 -42.3287 -10.1538 -10.1538 -9.6469 -9.6469 -0.3780 -0.3780 -0.2791 -0.2791 -0.1780 -0.1780 0.2982 0.2982 0.8290 0.8290 1.7171 1.7171 2.3914 2.3914 2.8999 2.8999 3.0526 3.0526 3.4871 3.4871 3.5958 3.5958 6.0411 6.0411 6.6497 6.6497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4320-0.0345 ( 10674 PWs) bands (ev): -42.5175 -42.5175 -42.5039 -42.5039 -42.3316 -42.3316 -42.3191 -42.3191 -10.1623 -10.1623 -9.6576 -9.6576 -0.3819 -0.3819 -0.2066 -0.2066 -0.0456 -0.0456 0.4745 0.4745 0.8573 0.8573 1.6078 1.6078 1.7559 1.7559 2.9068 2.9068 3.0812 3.0812 3.6018 3.6018 3.6549 3.6549 5.9393 5.9393 7.4437 7.4437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4320 0.1712 ( 10678 PWs) bands (ev): -42.5318 -42.5318 -42.5121 -42.5121 -42.3244 -42.3244 -42.3042 -42.3042 -10.1610 -10.1610 -9.6691 -9.6691 -0.5459 -0.5459 -0.0716 -0.0716 0.1434 0.1434 0.4571 0.4571 0.9572 0.9572 1.2181 1.2181 1.7185 1.7185 2.8530 2.8530 3.1671 3.1671 3.6643 3.6643 3.7505 3.7505 6.0002 6.0002 8.0487 8.0487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4320-1.2685 ( 10686 PWs) bands (ev): -42.5441 -42.5441 -42.4923 -42.4923 -42.3439 -42.3439 -42.2922 -42.2922 -10.1510 -10.1510 -9.6745 -9.6745 -0.6343 -0.6343 -0.0854 -0.0854 0.1720 0.1720 0.4292 0.4292 0.8445 0.8445 1.1571 1.1571 1.8746 1.8746 2.8720 2.8720 3.1678 3.1678 3.6724 3.6724 3.7775 3.7775 6.4133 6.4133 8.2404 8.2404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4320-1.0629 ( 10700 PWs) bands (ev): -42.5384 -42.5384 -42.4614 -42.4614 -42.3745 -42.3745 -42.2978 -42.2978 -10.1386 -10.1386 -9.6702 -9.6702 -0.5688 -0.5688 -0.1485 -0.1485 -0.0004 -0.0004 0.4188 0.4188 0.5223 0.5223 1.3286 1.3286 2.1366 2.1366 2.9533 2.9533 3.0865 3.0865 3.6392 3.6392 3.7034 3.7034 7.1112 7.1112 7.8992 7.8992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4320-0.8572 ( 10683 PWs) bands (ev): -42.5156 -42.5156 -42.4257 -42.4257 -42.4099 -42.4099 -42.3201 -42.3201 -10.1307 -10.1307 -9.6590 -9.6590 -0.3946 -0.3946 -0.2354 -0.2354 -0.1464 -0.1464 0.2270 0.2270 0.3600 0.3600 1.6104 1.6104 2.3578 2.3578 2.9063 2.9063 3.1474 3.1474 3.5584 3.5584 3.6304 3.6304 6.8977 6.8977 7.9968 7.9968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4320-0.6515 ( 10680 PWs) bands (ev): -42.4811 -42.4811 -42.4509 -42.4509 -42.3848 -42.3848 -42.3541 -42.3541 -10.1314 -10.1314 -9.6479 -9.6479 -0.4110 -0.4110 -0.2422 -0.2422 -0.1934 -0.1934 0.0992 0.0992 0.4199 0.4199 1.9041 1.9041 2.4777 2.4777 2.8146 2.8146 3.3888 3.3888 3.5044 3.5044 3.6027 3.6027 5.7853 5.7853 8.0311 8.0311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8146 0.8146 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2892-0.2697 ( 10663 PWs) bands (ev): -42.5199 -42.5199 -42.4518 -42.4518 -42.3831 -42.3831 -42.3168 -42.3168 -10.1754 -10.1754 -9.6296 -9.6296 -0.3913 -0.3913 -0.3156 -0.3156 -0.2576 -0.2576 0.4128 0.4128 0.9656 0.9656 1.8269 1.8269 2.5433 2.5433 2.8746 2.8746 2.9994 2.9994 3.5260 3.5260 3.5945 3.5945 5.8707 5.8707 6.3980 6.3980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2892-0.0640 ( 10686 PWs) bands (ev): -42.5335 -42.5335 -42.4877 -42.4877 -42.3475 -42.3475 -42.3035 -42.3035 -10.1876 -10.1876 -9.6369 -9.6369 -0.4223 -0.4223 -0.2936 -0.2936 -0.0868 -0.0868 0.6394 0.6394 1.0786 1.0786 1.7338 1.7338 1.8333 1.8333 2.9040 2.9040 3.0738 3.0738 3.5854 3.5854 3.6435 3.6435 5.4726 5.4726 7.0029 7.0029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2892 0.1416 ( 10674 PWs) bands (ev): -42.5300 -42.5300 -42.5158 -42.5158 -42.3199 -42.3199 -42.3069 -42.3069 -10.1853 -10.1853 -9.6467 -9.6467 -0.5672 -0.5672 -0.1414 -0.1414 0.0907 0.0907 0.5996 0.5996 1.1064 1.1064 1.3474 1.3474 1.7637 1.7637 2.8720 2.8720 3.1739 3.1739 3.6226 3.6226 3.7200 3.7200 5.4866 5.4866 7.5726 7.5726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2892 0.3473 ( 10690 PWs) bands (ev): -42.5296 -42.5296 -42.5101 -42.5101 -42.3265 -42.3265 -42.3063 -42.3063 -10.1701 -10.1701 -9.6532 -9.6532 -0.6578 -0.6578 -0.0222 -0.0222 0.1447 0.1447 0.3435 0.3435 0.8741 0.8741 1.3439 1.3439 1.9030 1.9030 2.8790 2.8790 3.1633 3.1633 3.6441 3.6441 3.7445 3.7445 5.9542 5.9542 7.9709 7.9709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2892-1.0924 ( 10672 PWs) bands (ev): -42.5268 -42.5268 -42.4776 -42.4776 -42.3585 -42.3585 -42.3091 -42.3091 -10.1514 -10.1514 -9.6518 -9.6518 -0.6155 -0.6155 -0.0502 -0.0502 0.0189 0.0189 0.1996 0.1996 0.5272 0.5272 1.5688 1.5688 2.0950 2.0950 2.9578 2.9578 3.0926 3.0926 3.6317 3.6317 3.6876 3.6876 6.7226 6.7226 7.6622 7.6622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2892-0.8867 ( 10686 PWs) bands (ev): -42.5077 -42.5077 -42.4434 -42.4434 -42.3924 -42.3924 -42.3277 -42.3277 -10.1400 -10.1400 -9.6435 -9.6435 -0.4627 -0.4627 -0.2287 -0.2287 -0.0685 -0.0685 0.0830 0.0830 0.3196 0.3196 1.9093 1.9093 2.2479 2.2479 2.9206 2.9206 3.1875 3.1875 3.5485 3.5485 3.6285 3.6285 6.5590 6.5590 7.9159 7.9159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2892-0.6811 ( 10675 PWs) bands (ev): -42.4760 -42.4760 -42.4558 -42.4558 -42.3801 -42.3801 -42.3590 -42.3590 -10.1420 -10.1420 -9.6340 -9.6340 -0.3873 -0.3873 -0.3219 -0.3219 -0.1679 -0.1679 0.0454 0.0454 0.3805 0.3805 2.1295 2.1295 2.4608 2.4608 2.8408 2.8408 3.4056 3.4056 3.4944 3.4944 3.5960 3.5960 5.6570 5.6570 8.0174 8.0174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5605 0.5605 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2892-0.4754 ( 10653 PWs) bands (ev): -42.4918 -42.4918 -42.4411 -42.4411 -42.3937 -42.3937 -42.3444 -42.3444 -10.1565 -10.1565 -9.6285 -9.6285 -0.4307 -0.4307 -0.2966 -0.2966 -0.2690 -0.2690 0.1810 0.1810 0.6655 0.6655 2.0011 2.0011 2.7319 2.7319 2.8331 2.8331 3.3843 3.3843 3.4961 3.4961 3.5848 3.5848 5.4128 5.4128 6.9596 6.9596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8591 0.8591 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1463-0.0936 ( 10670 PWs) bands (ev): -42.5455 -42.5455 -42.4711 -42.4711 -42.3640 -42.3640 -42.2918 -42.2918 -10.2003 -10.2003 -9.6308 -9.6308 -0.3898 -0.3898 -0.3648 -0.3648 -0.1344 -0.1344 0.8645 0.8645 1.2429 1.2429 1.6613 1.6613 1.9393 1.9393 2.8961 2.8961 3.0645 3.0645 3.5744 3.5744 3.6338 3.6338 5.2412 5.2412 6.5540 6.5540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1463 0.1121 ( 10661 PWs) bands (ev): -42.5445 -42.5445 -42.4975 -42.4975 -42.3379 -42.3379 -42.2927 -42.2927 -10.1999 -10.1999 -9.6378 -9.6378 -0.4807 -0.4807 -0.2723 -0.2723 0.0094 0.0094 0.8906 0.8906 1.2830 1.2830 1.4380 1.4380 1.6778 1.6778 2.8856 2.8856 3.1635 3.1635 3.5991 3.5991 3.6865 3.6865 5.1490 5.1490 6.9986 6.9986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1463 0.3178 ( 10677 PWs) bands (ev): -42.5258 -42.5258 -42.5117 -42.5117 -42.3239 -42.3239 -42.3111 -42.3111 -10.1829 -10.1829 -9.6435 -9.6435 -0.5504 -0.5504 -0.1589 -0.1589 0.0465 0.0465 0.5360 0.5360 0.9965 0.9965 1.5082 1.5082 1.8155 1.8155 2.8931 2.8931 3.1392 3.1392 3.6126 3.6126 3.6971 3.6971 5.5765 5.5765 7.5067 7.5067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1463 0.5234 ( 10660 PWs) bands (ev): -42.5115 -42.5115 -42.4933 -42.4933 -42.3430 -42.3430 -42.3241 -42.3241 -10.1598 -10.1598 -9.6436 -9.6436 -0.5272 -0.5272 -0.1648 -0.1648 0.0055 0.0055 0.1907 0.1907 0.6663 0.6663 1.7505 1.7505 2.0257 2.0257 2.9481 2.9481 3.0774 3.0774 3.5987 3.5987 3.6533 3.6533 6.2909 6.2909 7.2941 7.2941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1463-0.9163 ( 10675 PWs) bands (ev): -42.4968 -42.4968 -42.4588 -42.4588 -42.3771 -42.3771 -42.3385 -42.3385 -10.1441 -10.1441 -9.6381 -9.6381 -0.4139 -0.4139 -0.3027 -0.3027 -0.0866 -0.0866 0.0157 0.0157 0.4686 0.4686 2.0714 2.0714 2.2258 2.2258 2.8977 2.8977 3.2020 3.2020 3.5239 3.5239 3.6169 3.6169 6.0765 6.0765 7.5991 7.5991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1463-0.7106 ( 10678 PWs) bands (ev): -42.4702 -42.4702 -42.4617 -42.4617 -42.3742 -42.3742 -42.3648 -42.3648 -10.1445 -10.1445 -9.6311 -9.6311 -0.4166 -0.4166 -0.3128 -0.3128 -0.1724 -0.1724 -0.0015 -0.0015 0.4804 0.4804 2.1465 2.1465 2.5384 2.5384 2.8352 2.8352 3.4247 3.4247 3.4975 3.4975 3.5937 3.5937 5.3450 5.3450 7.7630 7.7630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2385 0.2385 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1463-0.5050 ( 10653 PWs) bands (ev): -42.4971 -42.4971 -42.4356 -42.4356 -42.3992 -42.3992 -42.3392 -42.3392 -10.1608 -10.1608 -9.6267 -9.6267 -0.4214 -0.4214 -0.3120 -0.3120 -0.2801 -0.2801 0.2211 0.2211 0.7073 0.7073 1.9894 1.9894 2.7563 2.7563 2.8433 2.8433 3.3339 3.3339 3.4915 3.4915 3.5842 3.5842 5.5063 5.5063 6.8134 6.8134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1463-0.2993 ( 10672 PWs) bands (ev): -42.5285 -42.5285 -42.4366 -42.4366 -42.3982 -42.3982 -42.3084 -42.3084 -10.1839 -10.1839 -9.6265 -9.6265 -0.3948 -0.3948 -0.3192 -0.3192 -0.2921 -0.2921 0.5467 0.5467 1.0382 1.0382 1.7867 1.7867 2.6100 2.6100 2.8637 2.8637 2.9724 2.9724 3.5320 3.5320 3.5941 3.5941 5.8537 5.8537 6.3453 6.3453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0068 0.1650 ( 10698 PWs) bands (ev): -42.5364 -42.5364 -42.5092 -42.5092 -42.3267 -42.3267 -42.3003 -42.3003 -10.1554 -10.1554 -9.6848 -9.6848 -0.2755 -0.2755 -0.1409 -0.1409 0.0848 0.0848 0.5731 0.5731 1.1629 1.1629 1.1976 1.1976 1.3692 1.3692 2.8101 2.8101 3.1505 3.1505 3.6763 3.6763 3.7351 3.7351 5.8596 5.8596 7.7921 7.7921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0068 0.3707 ( 10664 PWs) bands (ev): -42.5205 -42.5205 -42.5140 -42.5140 -42.3223 -42.3223 -42.3156 -42.3156 -10.1459 -10.1459 -9.6843 -9.6843 -0.2840 -0.2840 -0.1222 -0.1222 0.0152 0.0152 0.5289 0.5289 0.8282 0.8282 1.3262 1.3262 1.5600 1.5600 2.8551 2.8551 3.1107 3.1107 3.6468 3.6468 3.7042 3.7042 6.1042 6.1042 7.8868 7.8868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0068 0.5764 ( 10673 PWs) bands (ev): -42.5161 -42.5161 -42.4797 -42.4797 -42.3561 -42.3561 -42.3199 -42.3199 -10.1320 -10.1320 -9.6772 -9.6772 -0.2770 -0.2770 -0.1985 -0.1985 -0.1495 -0.1495 0.5030 0.5030 0.5541 0.5541 1.3768 1.3768 2.0786 2.0786 2.9421 2.9421 3.0545 3.0545 3.5158 3.5158 3.6459 3.6459 6.5757 6.5757 7.3279 7.3279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0068 0.7821 ( 10686 PWs) bands (ev): -42.4968 -42.4968 -42.4490 -42.4490 -42.3865 -42.3865 -42.3389 -42.3389 -10.1214 -10.1214 -9.6682 -9.6682 -0.4018 -0.4018 -0.2681 -0.2681 -0.1110 -0.1110 0.2579 0.2579 0.5337 0.5337 1.5523 1.5523 2.4786 2.4786 2.8561 2.8561 3.2331 3.2331 3.4406 3.4406 3.6066 3.6066 6.2380 6.2380 7.2644 7.2644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0891 0.0891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0068-0.6577 ( 10679 PWs) bands (ev): -42.4660 -42.4660 -42.4657 -42.4657 -42.3697 -42.3697 -42.3694 -42.3694 -10.1203 -10.1203 -9.6629 -9.6629 -0.4787 -0.4787 -0.2639 -0.2639 -0.0586 -0.0586 0.1455 0.1455 0.5362 0.5362 1.7050 1.7050 2.5179 2.5179 2.7535 2.7535 3.4186 3.4186 3.5710 3.5710 3.6242 3.6242 5.5661 5.5661 7.6988 7.6988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3298 0.3298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0068-0.4520 ( 10672 PWs) bands (ev): -42.5021 -42.5021 -42.4302 -42.4302 -42.4048 -42.4048 -42.3340 -42.3340 -10.1295 -10.1295 -9.6639 -9.6639 -0.4249 -0.4249 -0.3051 -0.3051 -0.0519 -0.0519 0.2452 0.2452 0.6762 0.6762 1.5306 1.5306 2.6112 2.6112 2.7710 2.7710 3.2425 3.2425 3.5122 3.5122 3.6002 3.6002 6.0620 6.0620 7.2485 7.2485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0068-0.2463 ( 10683 PWs) bands (ev): -42.5298 -42.5298 -42.4496 -42.4496 -42.3856 -42.3856 -42.3068 -42.3068 -10.1440 -10.1440 -9.6703 -9.6703 -0.3508 -0.3508 -0.2507 -0.2507 -0.0815 -0.0815 0.4728 0.4728 0.8635 0.8635 1.2792 1.2792 2.3643 2.3643 2.8829 2.8829 3.0053 3.0053 3.5155 3.5155 3.6228 3.6228 6.4215 6.4215 7.0232 7.0232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0068-0.0406 ( 10686 PWs) bands (ev): -42.5421 -42.5421 -42.4841 -42.4841 -42.3514 -42.3514 -42.2948 -42.2948 -10.1548 -10.1548 -9.6788 -9.6788 -0.3094 -0.3094 -0.1486 -0.1486 -0.0330 -0.0330 0.6166 0.6166 0.9765 0.9765 1.2339 1.2339 1.7834 1.7834 2.8641 2.8641 3.1022 3.1022 3.6012 3.6012 3.6846 3.6846 5.9542 5.9542 7.4457 7.4457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1361 0.3412 ( 10674 PWs) bands (ev): -42.5276 -42.5276 -42.5013 -42.5013 -42.3346 -42.3346 -42.3086 -42.3086 -10.1413 -10.1413 -9.6871 -9.6871 -0.2688 -0.2688 -0.1187 -0.1187 -0.0182 -0.0182 0.5396 0.5396 0.7781 0.7781 1.2627 1.2627 1.6742 1.6742 2.8680 2.8680 3.0984 3.0984 3.6263 3.6263 3.6980 3.6980 6.2016 6.2016 7.8483 7.8483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1361 0.5468 ( 10673 PWs) bands (ev): -42.4998 -42.4998 -42.4937 -42.4937 -42.3420 -42.3420 -42.3361 -42.3361 -10.1313 -10.1313 -9.6766 -9.6766 -0.2804 -0.2804 -0.2498 -0.2498 -0.0755 -0.0755 0.4697 0.4697 0.5936 0.5936 1.4423 1.4423 2.0625 2.0625 2.9394 2.9394 3.0575 3.0575 3.4806 3.4806 3.6216 3.6216 6.4507 6.4507 7.1061 7.1061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0051 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1361 0.7525 ( 10686 PWs) bands (ev): -42.4859 -42.4859 -42.4615 -42.4615 -42.3739 -42.3739 -42.3498 -42.3498 -10.1214 -10.1214 -9.6678 -9.6678 -0.4518 -0.4518 -0.3076 -0.3076 -0.0349 -0.0349 0.2658 0.2658 0.6041 0.6041 1.5645 1.5645 2.5645 2.5645 2.8840 2.8840 3.2612 3.2612 3.3611 3.3611 3.5700 3.5700 5.9655 5.9655 6.8883 6.8883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9711 0.9711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1361 0.9582 ( 10682 PWs) bands (ev): -42.4699 -42.4699 -42.4620 -42.4620 -42.3735 -42.3735 -42.3655 -42.3655 -10.1174 -10.1174 -9.6659 -9.6659 -0.4903 -0.4903 -0.2942 -0.2942 -0.0307 -0.0307 0.1857 0.1857 0.5518 0.5518 1.6508 1.6508 2.5700 2.5700 2.7934 2.7934 3.3835 3.3835 3.5263 3.5263 3.5903 3.5903 5.5726 5.5726 7.3316 7.3316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8667 0.8667 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1361-0.4816 ( 10678 PWs) bands (ev): -42.5057 -42.5057 -42.4334 -42.4334 -42.4019 -42.4019 -42.3301 -42.3301 -10.1219 -10.1219 -9.6719 -9.6719 -0.3860 -0.3860 -0.2725 -0.2725 -0.0817 -0.0817 0.2593 0.2593 0.5923 0.5923 1.4448 1.4448 2.5208 2.5208 2.8147 2.8147 3.1855 3.1855 3.4977 3.4977 3.6115 3.6115 6.4044 6.4044 7.3920 7.3920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1361-0.2759 ( 10687 PWs) bands (ev): -42.5363 -42.5363 -42.4399 -42.4399 -42.3955 -42.3955 -42.3001 -42.3001 -10.1323 -10.1323 -9.6818 -9.6818 -0.3103 -0.3103 -0.2034 -0.2034 -0.1696 -0.1696 0.4983 0.4983 0.7412 0.7412 1.1479 1.1479 2.3342 2.3342 2.9072 2.9072 3.0164 3.0164 3.5811 3.5811 3.6229 3.6229 6.9266 6.9266 7.3461 7.3461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1361-0.0702 ( 10688 PWs) bands (ev): -42.5518 -42.5518 -42.4683 -42.4683 -42.3673 -42.3673 -42.2850 -42.2850 -10.1423 -10.1423 -9.6903 -9.6903 -0.3312 -0.3312 -0.2506 -0.2506 0.0111 0.0111 0.6432 0.6432 0.8680 0.8680 1.1020 1.1020 1.9316 1.9316 2.9103 2.9103 3.1207 3.1207 3.5981 3.5981 3.7168 3.7168 6.4135 6.4135 7.5927 7.5927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1361 0.1355 ( 10696 PWs) bands (ev): -42.5487 -42.5487 -42.4902 -42.4902 -42.3456 -42.3456 -42.2881 -42.2881 -10.1459 -10.1459 -9.6927 -9.6927 -0.3233 -0.3233 -0.1895 -0.1895 0.0952 0.0952 0.5897 0.5897 0.9603 0.9603 1.1318 1.1318 1.6490 1.6490 2.8470 2.8470 3.1591 3.1591 3.6550 3.6550 3.7484 3.7484 6.1621 6.1621 7.8369 7.8369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2789 0.5173 ( 10666 PWs) bands (ev): -42.5043 -42.5043 -42.4812 -42.4812 -42.3547 -42.3547 -42.3313 -42.3313 -10.1351 -10.1351 -9.6657 -9.6657 -0.2929 -0.2929 -0.2572 -0.2572 -0.1709 -0.1709 0.3585 0.3585 0.5802 0.5802 1.5659 1.5659 2.1536 2.1536 2.9412 2.9412 3.0839 3.0839 3.4964 3.4964 3.6228 3.6228 6.5246 6.5246 7.0890 7.0890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2789 0.7229 ( 10677 PWs) bands (ev): -42.4744 -42.4744 -42.4704 -42.4704 -42.3648 -42.3648 -42.3614 -42.3614 -10.1289 -10.1289 -9.6557 -9.6557 -0.4605 -0.4605 -0.2971 -0.2971 -0.1217 -0.1217 0.1884 0.1884 0.6289 0.6289 1.7405 1.7405 2.6171 2.6171 2.8858 2.8858 3.2821 3.2821 3.3785 3.3785 3.5559 3.5559 5.5839 5.5839 7.0681 7.0681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9034 0.9034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2789 0.9286 ( 10673 PWs) bands (ev): -42.4713 -42.4713 -42.4622 -42.4622 -42.3735 -42.3735 -42.3639 -42.3639 -10.1256 -10.1256 -9.6551 -9.6551 -0.4783 -0.4783 -0.2933 -0.2933 -0.1265 -0.1265 0.1595 0.1595 0.5710 0.5710 1.7798 1.7798 2.6319 2.6319 2.8516 2.8516 3.3475 3.3475 3.4632 3.4632 3.5648 3.5648 5.4121 5.4121 7.3458 7.3458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9892 0.9892 0.0183 0.0183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2789 1.1343 ( 10684 PWs) bands (ev): -42.5056 -42.5056 -42.4503 -42.4503 -42.3854 -42.3854 -42.3301 -42.3301 -10.1270 -10.1270 -9.6643 -9.6643 -0.3259 -0.3259 -0.2545 -0.2545 -0.2079 -0.2079 0.2754 0.2754 0.4803 0.4803 1.5790 1.5790 2.3824 2.3824 2.8913 2.8913 3.1629 3.1629 3.4845 3.4845 3.6198 3.6198 6.5374 6.5374 7.3798 7.3798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2789-0.3054 ( 10696 PWs) bands (ev): -42.5383 -42.5383 -42.4491 -42.4491 -42.3866 -42.3866 -42.2980 -42.2980 -10.1321 -10.1321 -9.6779 -9.6779 -0.4340 -0.4340 -0.2242 -0.2242 -0.0799 -0.0799 0.5088 0.5088 0.5460 0.5460 1.2381 1.2381 2.2166 2.2166 2.9503 2.9503 3.0583 3.0583 3.6139 3.6139 3.6733 3.6733 7.2242 7.2242 7.7110 7.7110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2789-0.0998 ( 10701 PWs) bands (ev): -42.5567 -42.5567 -42.4600 -42.4600 -42.3757 -42.3757 -42.2801 -42.2801 -10.1379 -10.1379 -9.6880 -9.6880 -0.5875 -0.5875 -0.2590 -0.2590 0.1167 0.1167 0.6487 0.6487 0.7887 0.7887 1.0462 1.0462 2.0141 2.0141 2.9267 2.9267 3.1532 3.1532 3.6453 3.6453 3.7839 3.7839 7.0591 7.0591 7.8340 7.8340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2789 0.1059 ( 10706 PWs) bands (ev): -42.5563 -42.5563 -42.4727 -42.4727 -42.3632 -42.3632 -42.2804 -42.2804 -10.1412 -10.1412 -9.6887 -9.6887 -0.5917 -0.5917 -0.2267 -0.2267 0.1624 0.1624 0.6197 0.6197 0.8891 0.8891 1.0147 1.0147 1.9067 1.9067 2.8971 2.8971 3.1781 3.1781 3.6562 3.6562 3.8014 3.8014 6.7448 6.7448 8.0240 8.0240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2789 0.3116 ( 10676 PWs) bands (ev): -42.5373 -42.5373 -42.4806 -42.4806 -42.3553 -42.3553 -42.2989 -42.2989 -10.1401 -10.1401 -9.6794 -9.6794 -0.4473 -0.4473 -0.1660 -0.1660 0.0072 0.0072 0.5194 0.5194 0.6676 0.6676 1.2300 1.2300 1.9563 1.9563 2.9163 2.9163 3.1006 3.1006 3.6285 3.6285 3.7073 3.7073 6.5938 6.5938 7.9361 7.9361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4218 0.6934 ( 10669 PWs) bands (ev): -42.4756 -42.4756 -42.4641 -42.4641 -42.3718 -42.3718 -42.3595 -42.3595 -10.1387 -10.1387 -9.6401 -9.6401 -0.4386 -0.4386 -0.2633 -0.2633 -0.2210 -0.2210 0.0532 0.0532 0.5943 0.5943 1.9935 1.9935 2.5599 2.5599 2.8578 2.8578 3.3344 3.3344 3.4472 3.4472 3.5845 3.5845 5.3277 5.3277 7.5625 7.5626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.0567 0.0567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4218 0.8991 ( 10671 PWs) bands (ev): -42.4692 -42.4692 -42.4674 -42.4674 -42.3685 -42.3685 -42.3658 -42.3658 -10.1394 -10.1394 -9.6387 -9.6387 -0.4636 -0.4636 -0.2565 -0.2565 -0.2205 -0.2205 0.0403 0.0403 0.6365 0.6365 1.9970 1.9970 2.6410 2.6410 2.8595 2.8595 3.3648 3.3648 3.4487 3.4487 3.5746 3.5746 5.1072 5.1072 7.5080 7.5080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9624 0.9624 0.0512 0.0512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4218 1.1047 ( 10678 PWs) bands (ev): -42.5013 -42.5013 -42.4692 -42.4692 -42.3667 -42.3667 -42.3341 -42.3341 -10.1419 -10.1419 -9.6480 -9.6480 -0.3836 -0.3836 -0.2805 -0.2805 -0.1465 -0.1465 0.1672 0.1672 0.5313 0.5313 1.8309 1.8309 2.2355 2.2355 2.9199 2.9199 3.1405 3.1405 3.5201 3.5201 3.6195 3.6195 6.3285 6.3285 7.2612 7.2612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4218 1.3104 ( 10692 PWs) bands (ev): -42.5354 -42.5354 -42.4686 -42.4686 -42.3673 -42.3673 -42.3006 -42.3006 -10.1439 -10.1439 -9.6630 -9.6630 -0.6157 -0.6157 -0.0886 -0.0886 0.0166 0.0166 0.3311 0.3311 0.5162 0.5162 1.4116 1.4116 2.1117 2.1117 2.9528 2.9528 3.0946 3.0946 3.6453 3.6453 3.7063 3.7063 6.9703 6.9703 7.8847 7.8847 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4218-0.1293 ( 10704 PWs) bands (ev): -42.5564 -42.5564 -42.4659 -42.4659 -42.3701 -42.3701 -42.2802 -42.2802 -10.1443 -10.1443 -9.6750 -9.6750 -0.8130 -0.8130 -0.1467 -0.1467 0.2467 0.2467 0.4344 0.4344 0.7454 0.7454 1.1247 1.1247 2.0689 2.0689 2.8807 2.8807 3.1788 3.1788 3.7101 3.7101 3.8363 3.8363 7.2421 7.2421 8.2857 8.2857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4218 0.0764 ( 10705 PWs) bands (ev): -42.5589 -42.5589 -42.4625 -42.4625 -42.3735 -42.3735 -42.2777 -42.2777 -10.1433 -10.1433 -9.6765 -9.6765 -0.8383 -0.8383 -0.1670 -0.1670 0.2669 0.2669 0.4565 0.4565 0.7702 0.7702 1.0921 1.0921 2.0767 2.0767 2.8759 2.8759 3.1866 3.1866 3.7193 3.7193 3.8533 3.8533 7.4903 7.4903 8.0078 8.0078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4218 0.2820 ( 10697 PWs) bands (ev): -42.5424 -42.5424 -42.4605 -42.4605 -42.3754 -42.3754 -42.2938 -42.2938 -10.1417 -10.1417 -9.6666 -9.6666 -0.6736 -0.6736 -0.1105 -0.1105 0.0724 0.0724 0.3594 0.3594 0.5194 0.5194 1.3386 1.3386 2.1381 2.1381 2.9440 2.9440 3.1074 3.1074 3.6653 3.6653 3.7352 3.7352 7.2409 7.2409 8.0582 8.0582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4218 0.4877 ( 10676 PWs) bands (ev): -42.5108 -42.5108 -42.4612 -42.4612 -42.3747 -42.3747 -42.3248 -42.3248 -10.1399 -10.1399 -9.6515 -9.6515 -0.4323 -0.4323 -0.2203 -0.2203 -0.1292 -0.1292 0.2023 0.2023 0.4513 0.4513 1.7352 1.7352 2.2258 2.2258 2.9363 2.9363 3.1252 3.1252 3.5496 3.5496 3.6334 3.6334 6.6543 6.6543 7.4169 7.4169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4354-0.3633 ( 10675 PWs) bands (ev): -42.4761 -42.4761 -42.4636 -42.4636 -42.3714 -42.3714 -42.3599 -42.3599 -10.1502 -10.1502 -9.6285 -9.6285 -0.4579 -0.4579 -0.3016 -0.3016 -0.1622 -0.1622 -0.0369 -0.0369 0.6915 0.6915 2.1128 2.1128 2.6511 2.6511 2.8516 2.8516 3.3606 3.3606 3.4763 3.4763 3.5947 3.5947 4.9779 4.9779 7.2584 7.2584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9722 0.9722 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4354-0.1576 ( 10658 PWs) bands (ev): -42.4929 -42.4929 -42.4878 -42.4878 -42.3484 -42.3484 -42.3423 -42.3423 -10.1568 -10.1568 -9.6359 -9.6359 -0.4245 -0.4245 -0.3021 -0.3021 -0.0687 -0.0687 0.0916 0.0916 0.6859 0.6859 2.0455 2.0455 2.1188 2.1188 2.9132 2.9132 3.0986 3.0986 3.5455 3.5455 3.6183 3.6183 6.0669 6.0669 6.9305 6.9305 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4354 0.0480 ( 10678 PWs) bands (ev): -42.5279 -42.5279 -42.4900 -42.4900 -42.3463 -42.3463 -42.3079 -42.3079 -10.1591 -10.1591 -9.6500 -9.6500 -0.6521 -0.6521 -0.0215 -0.0215 0.1078 0.1078 0.1735 0.1735 0.6306 0.6306 1.5189 1.5189 2.0448 2.0448 2.9327 2.9327 3.1121 3.1121 3.6388 3.6388 3.7093 3.7093 6.4273 6.4273 7.7884 7.7884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4354 0.2537 ( 10694 PWs) bands (ev): -42.5510 -42.5510 -42.4821 -42.4821 -42.3541 -42.3541 -42.2853 -42.2853 -10.1554 -10.1554 -9.6629 -9.6629 -0.8629 -0.8629 0.0239 0.0239 0.2288 0.2288 0.3083 0.3083 0.7395 0.7395 1.1895 1.1895 2.0800 2.0800 2.8483 2.8483 3.1899 3.1899 3.7109 3.7109 3.8358 3.8358 6.7266 6.7266 8.5320 8.5320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4354-1.1860 ( 10699 PWs) bands (ev): -42.5563 -42.5563 -42.4659 -42.4659 -42.3701 -42.3701 -42.2801 -42.2801 -10.1486 -10.1486 -9.6663 -9.6663 -0.9128 -0.9128 -0.0682 -0.0682 0.2986 0.2986 0.3412 0.3412 0.6479 0.6479 1.1884 1.1884 2.1412 2.1412 2.8510 2.8510 3.1853 3.1853 3.7403 3.7403 3.8581 3.8581 7.3570 7.3570 8.4287 8.4287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4354-0.9803 ( 10708 PWs) bands (ev): -42.5427 -42.5427 -42.4466 -42.4466 -42.3893 -42.3893 -42.2935 -42.2935 -10.1430 -10.1430 -9.6581 -9.6581 -0.7646 -0.7646 -0.0270 -0.0270 0.1282 0.1282 0.2199 0.2199 0.3671 0.3671 1.4448 1.4448 2.1963 2.1963 2.9571 2.9571 3.1100 3.1100 3.6848 3.6848 3.7464 3.7464 7.9514 7.9514 8.0606 8.0606 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4354-0.7747 ( 10674 PWs) bands (ev): -42.5131 -42.5131 -42.4408 -42.4408 -42.3950 -42.3950 -42.3224 -42.3224 -10.1411 -10.1411 -9.6436 -9.6436 -0.5157 -0.5157 -0.1754 -0.1754 0.0002 0.0002 0.0551 0.0551 0.2714 0.2714 1.8797 1.8797 2.2167 2.2167 2.9404 2.9404 3.1666 3.1666 3.5703 3.5703 3.6387 3.6387 6.7766 6.7766 7.9660 7.9660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4354-0.5690 ( 10678 PWs) bands (ev): -42.4770 -42.4770 -42.4577 -42.4577 -42.3782 -42.3782 -42.3580 -42.3580 -10.1438 -10.1438 -9.6316 -9.6316 -0.4095 -0.4095 -0.3269 -0.3269 -0.1282 -0.1282 -0.0649 -0.0649 0.5091 0.5091 2.1753 2.1753 2.4706 2.4706 2.8462 2.8462 3.3746 3.3746 3.4829 3.4829 3.5992 3.5992 5.3465 5.3465 7.9843 7.9843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9258 0.9258 0.0043 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2926-0.1872 ( 10669 PWs) bands (ev): -42.5048 -42.5048 -42.4807 -42.4807 -42.3544 -42.3544 -42.3316 -42.3316 -10.1631 -10.1631 -9.6370 -9.6370 -0.3671 -0.3671 -0.3341 -0.3341 -0.1456 -0.1456 0.2466 0.2466 0.8299 0.8299 1.8945 1.8945 2.2260 2.2260 2.9080 2.9080 3.0523 3.0523 3.5332 3.5332 3.6068 3.6068 5.9576 5.9576 6.7077 6.7077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2926 0.0185 ( 10677 PWs) bands (ev): -42.5162 -42.5162 -42.5102 -42.5102 -42.3263 -42.3263 -42.3195 -42.3195 -10.1681 -10.1681 -9.6492 -9.6492 -0.5430 -0.5430 -0.1242 -0.1242 0.0343 0.0343 0.3691 0.3691 0.8152 0.8152 1.5605 1.5605 1.8841 1.8841 2.9142 2.9142 3.1079 3.1079 3.6193 3.6193 3.6851 3.6851 5.9651 5.9651 7.6106 7.6106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2926 0.2242 ( 10683 PWs) bands (ev): -42.5409 -42.5409 -42.5015 -42.5015 -42.3349 -42.3349 -42.2952 -42.2952 -10.1633 -10.1633 -9.6612 -9.6612 -0.7324 -0.7324 0.0255 0.0255 0.2207 0.2207 0.2968 0.2968 0.8893 0.8893 1.1952 1.1952 1.9307 1.9307 2.8558 2.8558 3.1870 3.1870 3.6712 3.6712 3.7908 3.7908 6.1824 6.1824 8.2619 8.2619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2926 0.4298 ( 10695 PWs) bands (ev): -42.5488 -42.5488 -42.4800 -42.4800 -42.3561 -42.3561 -42.2876 -42.2876 -10.1520 -10.1520 -9.6656 -9.6656 -0.7966 -0.7966 -0.0327 -0.0327 0.2245 0.2245 0.3142 0.3142 0.7110 0.7110 1.2211 1.2211 2.0517 2.0517 2.8751 2.8751 3.1715 3.1715 3.6957 3.6957 3.8085 3.8085 6.7625 6.7625 8.4009 8.4009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2926-1.0099 ( 10695 PWs) bands (ev): -42.5381 -42.5381 -42.4492 -42.4492 -42.3867 -42.3867 -42.2980 -42.2980 -10.1412 -10.1412 -9.6595 -9.6595 -0.6823 -0.6823 -0.0658 -0.0658 0.0424 0.0424 0.2679 0.2679 0.3870 0.3870 1.4607 1.4607 2.1940 2.1940 2.9691 2.9691 3.0942 3.0942 3.6603 3.6603 3.7145 3.7145 7.5904 7.5904 7.9242 7.9242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2926-0.8042 ( 10685 PWs) bands (ev): -42.5112 -42.5112 -42.4225 -42.4225 -42.4132 -42.4132 -42.3243 -42.3243 -10.1368 -10.1368 -9.6468 -9.6468 -0.4681 -0.4681 -0.2105 -0.2105 -0.0559 -0.0559 0.1288 0.1288 0.2246 0.2246 1.8349 1.8349 2.2881 2.2881 2.9204 2.9204 3.1908 3.1908 3.5554 3.5554 3.6317 3.6317 6.7615 6.7615 8.3098 8.3098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2926-0.5985 ( 10681 PWs) bands (ev): -42.4752 -42.4752 -42.4570 -42.4570 -42.3788 -42.3788 -42.3599 -42.3599 -10.1408 -10.1408 -9.6355 -9.6355 -0.4060 -0.4060 -0.3041 -0.3041 -0.1748 -0.1748 0.0276 0.0276 0.4403 0.4403 2.0953 2.0953 2.4935 2.4935 2.8356 2.8356 3.4053 3.4053 3.4922 3.4922 3.5969 3.5969 5.5267 5.5267 7.8915 7.8915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5663 0.5663 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2926-0.3929 ( 10652 PWs) bands (ev): -42.4860 -42.4860 -42.4544 -42.4544 -42.3805 -42.3805 -42.3501 -42.3501 -10.1515 -10.1515 -9.6316 -9.6316 -0.4546 -0.4546 -0.2847 -0.2847 -0.2150 -0.2150 0.0857 0.0857 0.7089 0.7089 2.0054 2.0054 2.6948 2.6948 2.8503 2.8503 3.3390 3.3390 3.4702 3.4702 3.5822 3.5822 5.2040 5.2040 6.9812 6.9812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9942 0.0109 0.0109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1497-0.0111 ( 10682 PWs) bands (ev): -42.5279 -42.5279 -42.5011 -42.5011 -42.3345 -42.3345 -42.3088 -42.3088 -10.1661 -10.1661 -9.6613 -9.6613 -0.3479 -0.3479 -0.2195 -0.2195 -0.0254 -0.0254 0.5837 0.5837 0.9480 0.9480 1.5329 1.5329 1.6497 1.6497 2.8782 2.8782 3.0994 3.0994 3.6157 3.6157 3.6696 3.6696 5.7950 5.7950 7.4658 7.4658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1497 0.1946 ( 10675 PWs) bands (ev): -42.5266 -42.5266 -42.5203 -42.5203 -42.3163 -42.3163 -42.3094 -42.3094 -10.1631 -10.1631 -9.6710 -9.6710 -0.4776 -0.4776 -0.0998 -0.0998 0.1322 0.1322 0.5216 0.5216 1.0612 1.0612 1.1925 1.1925 1.6012 1.6012 2.8362 2.8362 3.1677 3.1677 3.6684 3.6684 3.7459 3.7459 5.8685 5.8685 7.9533 7.9533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1497 0.4003 ( 10673 PWs) bands (ev): -42.5366 -42.5366 -42.4974 -42.4974 -42.3388 -42.3388 -42.2996 -42.2996 -10.1507 -10.1507 -9.6742 -9.6742 -0.5358 -0.5358 -0.0950 -0.0950 0.1019 0.1019 0.4520 0.4520 0.8037 0.8037 1.2377 1.2377 1.8223 1.8223 2.8800 2.8800 3.1419 3.1419 3.6595 3.6595 3.7398 3.7398 6.3031 6.3031 8.0861 8.0861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1497 0.6060 ( 10697 PWs) bands (ev): -42.5291 -42.5291 -42.4636 -42.4636 -42.3722 -42.3722 -42.3069 -42.3069 -10.1366 -10.1366 -9.6687 -9.6687 -0.4610 -0.4610 -0.1625 -0.1625 -0.0938 -0.0938 0.4141 0.4141 0.4899 0.4899 1.4008 1.4008 2.1568 2.1568 2.9594 2.9594 3.0678 3.0678 3.5974 3.5974 3.6700 3.6700 6.9766 6.9766 7.6283 7.6283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1497-0.8338 ( 10679 PWs) bands (ev): -42.5056 -42.5056 -42.4335 -42.4335 -42.4021 -42.4021 -42.3300 -42.3300 -10.1284 -10.1284 -9.6582 -9.6582 -0.3214 -0.3214 -0.2979 -0.2979 -0.1760 -0.1760 0.1938 0.1938 0.3966 0.3966 1.6714 1.6714 2.4077 2.4077 2.8689 2.8689 3.2045 3.2045 3.5209 3.5209 3.6194 3.6194 6.5212 6.5212 7.9166 7.9166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1497-0.6281 ( 10685 PWs) bands (ev): -42.4710 -42.4710 -42.4608 -42.4608 -42.3749 -42.3749 -42.3642 -42.3642 -10.1308 -10.1308 -9.6492 -9.6492 -0.4420 -0.4420 -0.2266 -0.2266 -0.1886 -0.1886 0.1102 0.1102 0.4684 0.4684 1.8863 1.8863 2.5154 2.5154 2.7869 2.7869 3.4240 3.4240 3.5454 3.5454 3.6068 3.6068 5.5994 5.5994 7.9684 7.9684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2486 0.2486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1497-0.4224 ( 10656 PWs) bands (ev): -42.4952 -42.4952 -42.4423 -42.4423 -42.3926 -42.3926 -42.3410 -42.3410 -10.1428 -10.1428 -9.6465 -9.6465 -0.4457 -0.4457 -0.2990 -0.2990 -0.1548 -0.1548 0.2100 0.2100 0.7018 0.7018 1.7676 1.7676 2.6685 2.6685 2.8165 2.8165 3.3046 3.3046 3.4772 3.4772 3.5883 3.5883 5.6489 5.6489 6.9440 6.9440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1497-0.2168 ( 10663 PWs) bands (ev): -42.5190 -42.5190 -42.4656 -42.4656 -42.3695 -42.3695 -42.3175 -42.3175 -10.1576 -10.1576 -9.6513 -9.6513 -0.3595 -0.3595 -0.2680 -0.2680 -0.1682 -0.1682 0.4110 0.4110 0.8956 0.8956 1.5892 1.5892 2.3110 2.3110 2.8990 2.8990 3.0201 3.0201 3.5059 3.5059 3.6082 3.6082 6.0772 6.0772 6.7609 6.7609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.4089 ev ! total energy = -161.59763914 Ry Harris-Foulkes estimate = -161.59763914 Ry estimated scf accuracy < 8.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -75.45040259 Ry hartree contribution = 47.88867906 Ry xc contribution = -56.56610382 Ry ewald contribution = -77.46960789 Ry smearing contrib. (-TS) = -0.00020389 Ry convergence has been achieved in 14 iterations Writing output data file Li4FeN2.save init_run : 13.16s CPU 13.37s WALL ( 1 calls) electrons : 294.08s CPU 297.49s WALL ( 1 calls) Called by init_run: wfcinit : 12.82s CPU 12.97s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 245.42s CPU 248.44s WALL ( 14 calls) sum_band : 47.73s CPU 48.07s WALL ( 14 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.09s CPU 0.09s WALL ( 15 calls) newd : 0.76s CPU 0.79s WALL ( 15 calls) mix_rho : 0.07s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 1.23s CPU 1.33s WALL ( 4089 calls) cegterg : 233.24s CPU 235.08s WALL ( 1974 calls) Called by sum_band: sum_band:bec : 3.58s CPU 3.09s WALL ( 1974 calls) addusdens : 0.67s CPU 0.68s WALL ( 14 calls) Called by *egterg: h_psi : 199.72s CPU 201.26s WALL ( 6623 calls) s_psi : 5.16s CPU 5.09s WALL ( 6623 calls) g_psi : 0.44s CPU 0.38s WALL ( 4508 calls) cdiaghg : 21.00s CPU 21.08s WALL ( 6482 calls) cegterg:over : 5.06s CPU 4.98s WALL ( 4508 calls) cegterg:upda : 4.37s CPU 4.66s WALL ( 4508 calls) cegterg:last : 1.71s CPU 1.75s WALL ( 1974 calls) cdiaghg:chol : 1.30s CPU 1.36s WALL ( 6482 calls) cdiaghg:inve : 0.32s CPU 0.41s WALL ( 6482 calls) cdiaghg:para : 1.24s CPU 1.33s WALL ( 12964 calls) Called by h_psi: h_psi:vloc : 186.37s CPU 187.75s WALL ( 6623 calls) h_psi:vnl : 12.66s CPU 12.79s WALL ( 6623 calls) add_vuspsi : 5.75s CPU 5.80s WALL ( 6623 calls) General routines calbec : 9.33s CPU 9.47s WALL ( 8597 calls) fft : 0.12s CPU 0.12s WALL ( 281 calls) fftw : 212.16s CPU 214.09s WALL ( 889724 calls) Parallel routines fft_scatter : 67.15s CPU 68.04s WALL ( 890005 calls) PWSCF : 5m17.38s CPU 5m26.60s WALL This run was terminated on: 18:14:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=