Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:22:59 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 115 72 22 2986 1450 251 Max 116 73 23 2988 1480 252 Sum 4175 2597 803 107565 52811 9039 bravais-lattice index = 14 lattice parameter (alat) = 13.7977 a.u. unit-cell volume = 1106.2882 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.797698 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.758154 celldm(5)= -0.758154 celldm(6)= 0.516307 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.516307 0.856404 0.000000 ) a(3) = ( -0.758154 -0.428202 0.491779 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.602878 1.016717 ) b(2) = ( 0.000000 1.167674 1.016717 ) b(3) = ( 0.000000 0.000000 2.033434 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 F 7.00 18.99840 F( 1.00) Al 3.00 26.98150 Al( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.2418465 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.4282018 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.2418465 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4282018 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 82 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.2904906), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.5809812), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.8714717), wk = 0.0114286 k( 5) = ( 0.0000000 0.2335348 0.2033434), wk = 0.0114286 k( 6) = ( 0.0000000 0.2335348 0.4938340), wk = 0.0114286 k( 7) = ( 0.0000000 0.2335348 0.7843246), wk = 0.0114286 k( 8) = ( 0.0000000 0.2335348 1.0748152), wk = 0.0114286 k( 9) = ( 0.0000000 0.2335348 -0.6681283), wk = 0.0114286 k( 10) = ( 0.0000000 0.2335348 -0.3776378), wk = 0.0114286 k( 11) = ( 0.0000000 0.2335348 -0.0871472), wk = 0.0114286 k( 12) = ( 0.0000000 0.4670695 0.4066868), wk = 0.0114286 k( 13) = ( 0.0000000 0.4670695 0.6971774), wk = 0.0114286 k( 14) = ( 0.0000000 0.4670695 0.9876680), wk = 0.0114286 k( 15) = ( 0.0000000 0.4670695 1.2781586), wk = 0.0114286 k( 16) = ( 0.0000000 0.4670695 -0.4647849), wk = 0.0114286 k( 17) = ( 0.0000000 0.4670695 -0.1742943), wk = 0.0114286 k( 18) = ( 0.0000000 0.4670695 0.1161962), wk = 0.0114286 k( 19) = ( 0.2000000 -0.1205756 0.2033434), wk = 0.0114286 k( 20) = ( 0.2000000 -0.1205756 0.4938340), wk = 0.0114286 k( 21) = ( 0.2000000 -0.1205756 0.7843246), wk = 0.0114286 k( 22) = ( 0.2000000 -0.1205756 1.0748152), wk = 0.0114286 k( 23) = ( 0.2000000 -0.1205756 -0.6681283), wk = 0.0114286 k( 24) = ( 0.2000000 -0.1205756 -0.3776378), wk = 0.0114286 k( 25) = ( 0.2000000 -0.1205756 -0.0871472), wk = 0.0114286 k( 26) = ( 0.2000000 0.1129591 0.4066868), wk = 0.0114286 k( 27) = ( 0.2000000 0.1129591 0.6971774), wk = 0.0114286 k( 28) = ( 0.2000000 0.1129591 0.9876680), wk = 0.0114286 k( 29) = ( 0.2000000 0.1129591 1.2781586), wk = 0.0114286 k( 30) = ( 0.2000000 0.1129591 -0.4647849), wk = 0.0114286 k( 31) = ( 0.2000000 0.1129591 -0.1742943), wk = 0.0114286 k( 32) = ( 0.2000000 0.1129591 0.1161962), wk = 0.0114286 k( 33) = ( 0.2000000 0.3464939 0.6100302), wk = 0.0114286 k( 34) = ( 0.2000000 0.3464939 0.9005208), wk = 0.0114286 k( 35) = ( 0.2000000 0.3464939 1.1910114), wk = 0.0114286 k( 36) = ( 0.2000000 0.3464939 1.4815020), wk = 0.0114286 k( 37) = ( 0.2000000 0.3464939 -0.2614415), wk = 0.0114286 k( 38) = ( 0.2000000 0.3464939 0.0290491), wk = 0.0114286 k( 39) = ( 0.2000000 0.3464939 0.3195396), wk = 0.0114286 k( 40) = ( 0.2000000 -0.5876451 -0.2033434), wk = 0.0114286 k( 41) = ( 0.2000000 -0.5876451 0.0871472), wk = 0.0114286 k( 42) = ( 0.2000000 -0.5876451 0.3776378), wk = 0.0114286 k( 43) = ( 0.2000000 -0.5876451 0.6681283), wk = 0.0114286 k( 44) = ( 0.2000000 -0.5876451 -1.0748152), wk = 0.0114286 k( 45) = ( 0.2000000 -0.5876451 -0.7843246), wk = 0.0114286 k( 46) = ( 0.2000000 -0.5876451 -0.4938340), wk = 0.0114286 k( 47) = ( 0.2000000 -0.3541104 0.0000000), wk = 0.0114286 k( 48) = ( 0.2000000 -0.3541104 0.2904906), wk = 0.0228571 k( 49) = ( 0.2000000 -0.3541104 0.5809812), wk = 0.0228571 k( 50) = ( 0.2000000 -0.3541104 0.8714717), wk = 0.0228571 k( 51) = ( 0.4000000 -0.2411513 0.4066868), wk = 0.0114286 k( 52) = ( 0.4000000 -0.2411513 0.6971774), wk = 0.0114286 k( 53) = ( 0.4000000 -0.2411513 0.9876680), wk = 0.0114286 k( 54) = ( 0.4000000 -0.2411513 1.2781586), wk = 0.0114286 k( 55) = ( 0.4000000 -0.2411513 -0.4647849), wk = 0.0114286 k( 56) = ( 0.4000000 -0.2411513 -0.1742943), wk = 0.0114286 k( 57) = ( 0.4000000 -0.2411513 0.1161962), wk = 0.0114286 k( 58) = ( 0.4000000 -0.0076165 0.6100302), wk = 0.0114286 k( 59) = ( 0.4000000 -0.0076165 0.9005208), wk = 0.0114286 k( 60) = ( 0.4000000 -0.0076165 1.1910114), wk = 0.0114286 k( 61) = ( 0.4000000 -0.0076165 1.4815020), wk = 0.0114286 k( 62) = ( 0.4000000 -0.0076165 -0.2614415), wk = 0.0114286 k( 63) = ( 0.4000000 -0.0076165 0.0290491), wk = 0.0114286 k( 64) = ( 0.4000000 -0.0076165 0.3195396), wk = 0.0114286 k( 65) = ( 0.4000000 0.2259183 0.8133736), wk = 0.0114286 k( 66) = ( 0.4000000 0.2259183 1.1038642), wk = 0.0114286 k( 67) = ( 0.4000000 0.2259183 1.3943548), wk = 0.0114286 k( 68) = ( 0.4000000 0.2259183 1.6848454), wk = 0.0114286 k( 69) = ( 0.4000000 0.2259183 -0.0580981), wk = 0.0114286 k( 70) = ( 0.4000000 0.2259183 0.2323925), wk = 0.0114286 k( 71) = ( 0.4000000 0.2259183 0.5228830), wk = 0.0114286 k( 72) = ( 0.4000000 -0.7082208 0.0000000), wk = 0.0114286 k( 73) = ( 0.4000000 -0.7082208 0.2904906), wk = 0.0228571 k( 74) = ( 0.4000000 -0.7082208 0.5809812), wk = 0.0228571 k( 75) = ( 0.4000000 -0.7082208 0.8714717), wk = 0.0228571 k( 76) = ( 0.4000000 -0.4746860 0.2033434), wk = 0.0114286 k( 77) = ( 0.4000000 -0.4746860 0.4938340), wk = 0.0114286 k( 78) = ( 0.4000000 -0.4746860 0.7843246), wk = 0.0114286 k( 79) = ( 0.4000000 -0.4746860 1.0748152), wk = 0.0114286 k( 80) = ( 0.4000000 -0.4746860 -0.6681283), wk = 0.0114286 k( 81) = ( 0.4000000 -0.4746860 -0.3776378), wk = 0.0114286 k( 82) = ( 0.4000000 -0.4746860 -0.0871472), wk = 0.0114286 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0114286 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0114286 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0114286 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0114286 k( 9) = ( 0.0000000 0.2000000 -0.4285714), wk = 0.0114286 k( 10) = ( 0.0000000 0.2000000 -0.2857143), wk = 0.0114286 k( 11) = ( 0.0000000 0.2000000 -0.1428571), wk = 0.0114286 k( 12) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0114286 k( 13) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0114286 k( 14) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0114286 k( 15) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0114286 k( 16) = ( 0.0000000 0.4000000 -0.4285714), wk = 0.0114286 k( 17) = ( 0.0000000 0.4000000 -0.2857143), wk = 0.0114286 k( 18) = ( 0.0000000 0.4000000 -0.1428571), wk = 0.0114286 k( 19) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0114286 k( 20) = ( 0.2000000 0.0000000 0.1428571), wk = 0.0114286 k( 21) = ( 0.2000000 0.0000000 0.2857143), wk = 0.0114286 k( 22) = ( 0.2000000 0.0000000 0.4285714), wk = 0.0114286 k( 23) = ( 0.2000000 0.0000000 -0.4285714), wk = 0.0114286 k( 24) = ( 0.2000000 0.0000000 -0.2857143), wk = 0.0114286 k( 25) = ( 0.2000000 0.0000000 -0.1428571), wk = 0.0114286 k( 26) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0114286 k( 27) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0114286 k( 28) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0114286 k( 29) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0114286 k( 30) = ( 0.2000000 0.2000000 -0.4285714), wk = 0.0114286 k( 31) = ( 0.2000000 0.2000000 -0.2857143), wk = 0.0114286 k( 32) = ( 0.2000000 0.2000000 -0.1428571), wk = 0.0114286 k( 33) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0114286 k( 34) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0114286 k( 35) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0114286 k( 36) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0114286 k( 37) = ( 0.2000000 0.4000000 -0.4285714), wk = 0.0114286 k( 38) = ( 0.2000000 0.4000000 -0.2857143), wk = 0.0114286 k( 39) = ( 0.2000000 0.4000000 -0.1428571), wk = 0.0114286 k( 40) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0114286 k( 41) = ( 0.2000000 -0.4000000 0.1428571), wk = 0.0114286 k( 42) = ( 0.2000000 -0.4000000 0.2857143), wk = 0.0114286 k( 43) = ( 0.2000000 -0.4000000 0.4285714), wk = 0.0114286 k( 44) = ( 0.2000000 -0.4000000 -0.4285714), wk = 0.0114286 k( 45) = ( 0.2000000 -0.4000000 -0.2857143), wk = 0.0114286 k( 46) = ( 0.2000000 -0.4000000 -0.1428571), wk = 0.0114286 k( 47) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0114286 k( 48) = ( 0.2000000 -0.2000000 0.1428571), wk = 0.0228571 k( 49) = ( 0.2000000 -0.2000000 0.2857143), wk = 0.0228571 k( 50) = ( 0.2000000 -0.2000000 0.4285714), wk = 0.0228571 k( 51) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0114286 k( 52) = ( 0.4000000 0.0000000 0.1428571), wk = 0.0114286 k( 53) = ( 0.4000000 0.0000000 0.2857143), wk = 0.0114286 k( 54) = ( 0.4000000 0.0000000 0.4285714), wk = 0.0114286 k( 55) = ( 0.4000000 0.0000000 -0.4285714), wk = 0.0114286 k( 56) = ( 0.4000000 0.0000000 -0.2857143), wk = 0.0114286 k( 57) = ( 0.4000000 0.0000000 -0.1428571), wk = 0.0114286 k( 58) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0114286 k( 59) = ( 0.4000000 0.2000000 0.1428571), wk = 0.0114286 k( 60) = ( 0.4000000 0.2000000 0.2857143), wk = 0.0114286 k( 61) = ( 0.4000000 0.2000000 0.4285714), wk = 0.0114286 k( 62) = ( 0.4000000 0.2000000 -0.4285714), wk = 0.0114286 k( 63) = ( 0.4000000 0.2000000 -0.2857143), wk = 0.0114286 k( 64) = ( 0.4000000 0.2000000 -0.1428571), wk = 0.0114286 k( 65) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0114286 k( 66) = ( 0.4000000 0.4000000 0.1428571), wk = 0.0114286 k( 67) = ( 0.4000000 0.4000000 0.2857143), wk = 0.0114286 k( 68) = ( 0.4000000 0.4000000 0.4285714), wk = 0.0114286 k( 69) = ( 0.4000000 0.4000000 -0.4285714), wk = 0.0114286 k( 70) = ( 0.4000000 0.4000000 -0.2857143), wk = 0.0114286 k( 71) = ( 0.4000000 0.4000000 -0.1428571), wk = 0.0114286 k( 72) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0114286 k( 73) = ( 0.4000000 -0.4000000 0.1428571), wk = 0.0228571 k( 74) = ( 0.4000000 -0.4000000 0.2857143), wk = 0.0228571 k( 75) = ( 0.4000000 -0.4000000 0.4285714), wk = 0.0228571 k( 76) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0114286 k( 77) = ( 0.4000000 -0.2000000 0.1428571), wk = 0.0114286 k( 78) = ( 0.4000000 -0.2000000 0.2857143), wk = 0.0114286 k( 79) = ( 0.4000000 -0.2000000 0.4285714), wk = 0.0114286 k( 80) = ( 0.4000000 -0.2000000 -0.4285714), wk = 0.0114286 k( 81) = ( 0.4000000 -0.2000000 -0.2857143), wk = 0.0114286 k( 82) = ( 0.4000000 -0.2000000 -0.1428571), wk = 0.0114286 Dense grid: 107565 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 52811 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 380, 86) NL pseudopotentials 0.60 Mb ( 190, 208) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.02 Mb ( 2988) G-vector shells 0.01 Mb ( 1366) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.99 Mb ( 380, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.55 Mb ( 208, 2, 86) Arrays for rho mixing 2.34 Mb ( 19200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 71.99546, renormalised to 72.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 11.5 secs per-process dynamical memory: 85.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 38.5 secs total energy = -439.06086052 Ry Harris-Foulkes estimate = -441.05313686 Ry estimated scf accuracy < 2.50341283 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-03, avg # of iterations = 3.0 total cpu time spent up to now is 73.0 secs total energy = -437.86510458 Ry Harris-Foulkes estimate = -445.15235777 Ry estimated scf accuracy < 27.46210512 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-03, avg # of iterations = 3.2 total cpu time spent up to now is 105.4 secs total energy = -440.39252606 Ry Harris-Foulkes estimate = -440.60583883 Ry estimated scf accuracy < 1.08046113 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-03, avg # of iterations = 1.2 total cpu time spent up to now is 128.2 secs total energy = -440.36823283 Ry Harris-Foulkes estimate = -440.43550142 Ry estimated scf accuracy < 0.54548565 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-04, avg # of iterations = 1.0 total cpu time spent up to now is 150.8 secs total energy = -440.31506212 Ry Harris-Foulkes estimate = -440.38234675 Ry estimated scf accuracy < 0.24422291 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-04, avg # of iterations = 2.0 total cpu time spent up to now is 175.7 secs total energy = -440.32288916 Ry Harris-Foulkes estimate = -440.37436888 Ry estimated scf accuracy < 0.52506237 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-04, avg # of iterations = 1.1 total cpu time spent up to now is 198.4 secs total energy = -440.35639690 Ry Harris-Foulkes estimate = -440.35634039 Ry estimated scf accuracy < 0.00942761 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 3.9 total cpu time spent up to now is 224.6 secs total energy = -440.35312177 Ry Harris-Foulkes estimate = -440.35669066 Ry estimated scf accuracy < 0.01765298 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 1.1 total cpu time spent up to now is 247.2 secs total energy = -440.35470836 Ry Harris-Foulkes estimate = -440.35611010 Ry estimated scf accuracy < 0.01114731 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-05, avg # of iterations = 1.0 total cpu time spent up to now is 269.9 secs total energy = -440.35547445 Ry Harris-Foulkes estimate = -440.35552082 Ry estimated scf accuracy < 0.00030581 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-07, avg # of iterations = 1.8 total cpu time spent up to now is 293.5 secs total energy = -440.35550338 Ry Harris-Foulkes estimate = -440.35550517 Ry estimated scf accuracy < 0.00002889 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-08, avg # of iterations = 1.8 total cpu time spent up to now is 317.1 secs total energy = -440.35550351 Ry Harris-Foulkes estimate = -440.35550436 Ry estimated scf accuracy < 0.00000659 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-09, avg # of iterations = 1.6 total cpu time spent up to now is 340.4 secs total energy = -440.35550403 Ry Harris-Foulkes estimate = -440.35550404 Ry estimated scf accuracy < 0.00000011 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 3.3 total cpu time spent up to now is 369.3 secs total energy = -440.35550406 Ry Harris-Foulkes estimate = -440.35550406 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 1.4 total cpu time spent up to now is 392.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6603 PWs) bands (ev): -22.7378 -22.7378 -21.8835 -21.8835 -21.8821 -21.8821 -21.5007 -21.5007 -21.2762 -21.2762 -21.2479 -21.2479 -21.2336 -21.2336 -21.0974 -21.0974 -12.7166 -12.7166 -12.5384 -12.5384 -7.2033 -7.2033 -5.6005 -5.6005 -5.5906 -5.5906 -4.3576 -4.3576 -4.1198 -4.1198 -3.8396 -3.8396 -3.8256 -3.8256 -3.7929 -3.7929 -3.6597 -3.6597 -3.4893 -3.4893 -2.4094 -2.4094 -2.4065 -2.4065 -2.3696 -2.3696 -2.2636 -2.2636 -2.1961 -2.1961 -2.1594 -2.1594 -2.1150 -2.1150 -2.0538 -2.0538 -2.0306 -2.0306 -1.9777 -1.9777 -1.9478 -1.9478 -1.7625 -1.7625 -1.7547 -1.7547 -1.5108 -1.5108 -0.9051 -0.9051 -0.8251 -0.8251 -0.5790 -0.5790 -0.5717 -0.5717 -0.5045 -0.5045 -0.4855 -0.4855 7.4708 7.4708 11.5324 11.5324 11.8311 11.8311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9675 0.9675 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2905 ( 6601 PWs) bands (ev): -22.6721 -22.6721 -21.9537 -21.9537 -21.8942 -21.8942 -21.5422 -21.5422 -21.2532 -21.2532 -21.2285 -21.2285 -21.2208 -21.2208 -21.1049 -21.1049 -12.7039 -12.7039 -12.5596 -12.5596 -7.0456 -7.0456 -5.6846 -5.6846 -5.5289 -5.5289 -4.2001 -4.2001 -4.0861 -4.0861 -3.8737 -3.8737 -3.8162 -3.8162 -3.7879 -3.7879 -3.7339 -3.7339 -3.4814 -3.4814 -2.7359 -2.7359 -2.4829 -2.4829 -2.4658 -2.4658 -2.2360 -2.2360 -2.1646 -2.1646 -2.1553 -2.1553 -2.1174 -2.1174 -2.0756 -2.0756 -2.0319 -2.0319 -2.0044 -2.0044 -1.7640 -1.7640 -1.6823 -1.6823 -1.6376 -1.6376 -1.5852 -1.5852 -0.8437 -0.8437 -0.8152 -0.8152 -0.6869 -0.6869 -0.6268 -0.6268 -0.5886 -0.5886 -0.5248 -0.5248 7.8553 7.8553 11.7408 11.7408 11.9512 11.9512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9915 0.9915 0.9351 0.9351 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5810 ( 6609 PWs) bands (ev): -22.4918 -22.4918 -22.0825 -22.0825 -21.9192 -21.9192 -21.6762 -21.6762 -21.2649 -21.2649 -21.2172 -21.2172 -21.1268 -21.1268 -21.1148 -21.1148 -12.6747 -12.6747 -12.6064 -12.6064 -6.6094 -6.6094 -5.8450 -5.8450 -5.3646 -5.3646 -4.3934 -4.3934 -3.9992 -3.9992 -3.8887 -3.8887 -3.8246 -3.8246 -3.7854 -3.7854 -3.5754 -3.5754 -3.2189 -3.2189 -3.1626 -3.1626 -2.6649 -2.6649 -2.5310 -2.5310 -2.4350 -2.4350 -2.3055 -2.3055 -2.1656 -2.1656 -2.1287 -2.1287 -2.0677 -2.0677 -1.9459 -1.9459 -1.9107 -1.9107 -1.8257 -1.8257 -1.6379 -1.6379 -1.5601 -1.5601 -1.4721 -1.4721 -0.9048 -0.9048 -0.8752 -0.8752 -0.7254 -0.7254 -0.7215 -0.7215 -0.6261 -0.6261 -0.6002 -0.6002 8.8542 8.8542 11.4729 11.4729 11.7548 11.7548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9992 0.9992 0.0191 0.0191 0.0144 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8715 ( 6622 PWs) bands (ev): -22.2566 -22.2566 -22.1689 -22.1689 -21.9386 -21.9386 -21.8807 -21.8807 -21.2743 -21.2743 -21.2080 -21.2080 -21.1175 -21.1175 -21.0683 -21.0683 -12.6506 -12.6506 -12.6432 -12.6432 -6.0311 -6.0311 -5.9492 -5.9492 -5.2131 -5.2131 -5.0192 -5.0192 -3.9984 -3.9984 -3.8995 -3.8995 -3.7702 -3.7702 -3.5299 -3.5299 -3.4256 -3.4256 -3.3434 -3.3434 -3.0280 -3.0280 -2.6155 -2.6155 -2.5699 -2.5699 -2.5442 -2.5442 -2.4799 -2.4799 -2.2860 -2.2860 -2.1347 -2.1347 -2.1100 -2.1100 -1.9878 -1.9878 -1.9776 -1.9776 -1.8452 -1.8452 -1.7686 -1.7686 -1.5038 -1.5038 -1.3842 -1.3842 -1.0313 -1.0313 -0.9520 -0.9520 -0.6749 -0.6749 -0.6704 -0.6704 -0.6343 -0.6343 -0.6021 -0.6021 10.1710 10.1710 11.0710 11.0710 11.5197 11.5197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2335 0.2033 ( 6595 PWs) bands (ev): -22.6726 -22.6726 -21.9973 -21.9973 -21.8478 -21.8478 -21.5385 -21.5385 -21.2589 -21.2589 -21.2385 -21.2385 -21.2175 -21.2175 -21.0974 -21.0974 -12.7033 -12.7033 -12.5595 -12.5595 -7.0575 -7.0575 -5.7781 -5.7781 -5.4350 -5.4350 -4.1936 -4.1936 -4.1300 -4.1300 -3.8762 -3.8762 -3.8420 -3.8420 -3.7327 -3.7327 -3.6719 -3.6719 -3.4549 -3.4549 -2.6306 -2.6306 -2.5495 -2.5495 -2.4910 -2.4910 -2.4011 -2.4011 -2.3469 -2.3469 -2.1959 -2.1959 -2.0983 -2.0983 -2.0054 -2.0054 -1.9516 -1.9516 -1.8689 -1.8689 -1.8062 -1.8062 -1.6744 -1.6744 -1.5994 -1.5994 -1.5664 -1.5664 -0.8465 -0.8465 -0.8361 -0.8361 -0.6897 -0.6897 -0.6184 -0.6184 -0.5921 -0.5921 -0.5208 -0.5208 7.8928 7.8928 11.3950 11.3950 11.6753 11.6753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9931 0.9852 0.9852 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2335 0.4938 ( 6605 PWs) bands (ev): -22.5257 -22.5257 -22.1486 -22.1486 -21.8274 -21.8274 -21.6346 -21.6346 -21.2607 -21.2607 -21.2285 -21.2285 -21.1473 -21.1473 -21.1131 -21.1131 -12.6758 -12.6758 -12.6003 -12.6003 -6.7169 -6.7169 -6.0136 -6.0136 -5.1985 -5.1985 -4.3039 -4.3039 -4.0518 -4.0518 -3.9505 -3.9505 -3.8551 -3.8551 -3.6345 -3.6345 -3.5694 -3.5694 -3.2522 -3.2522 -3.0831 -3.0831 -2.6955 -2.6955 -2.5909 -2.5909 -2.4749 -2.4749 -2.4090 -2.4090 -2.2121 -2.2121 -2.0935 -2.0935 -2.0040 -2.0040 -1.9750 -1.9750 -1.8111 -1.8111 -1.7269 -1.7269 -1.6548 -1.6548 -1.5449 -1.5449 -1.4973 -1.4973 -0.8582 -0.8582 -0.8109 -0.8109 -0.7653 -0.7653 -0.7497 -0.7497 -0.6119 -0.6119 -0.5790 -0.5790 8.6907 8.6907 10.8857 10.8858 11.8196 11.8196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.9131 0.9131 0.2681 0.2681 0.1041 0.1041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2335 0.7843 ( 6600 PWs) bands (ev): -22.3001 -22.3001 -22.2624 -22.2624 -21.8342 -21.8342 -21.8156 -21.8156 -21.2705 -21.2705 -21.2179 -21.2179 -21.1219 -21.1219 -21.0815 -21.0815 -12.6463 -12.6463 -12.6421 -12.6421 -6.1828 -6.1828 -6.1719 -6.1719 -4.9841 -4.9841 -4.8983 -4.8983 -4.0641 -4.0641 -3.9268 -3.9268 -3.6135 -3.6135 -3.5534 -3.5534 -3.4190 -3.4190 -3.3881 -3.3881 -3.0148 -3.0148 -2.8097 -2.8097 -2.5801 -2.5801 -2.4892 -2.4892 -2.4409 -2.4409 -2.3912 -2.3912 -2.0939 -2.0939 -2.0641 -2.0641 -1.9381 -1.9381 -1.8580 -1.8580 -1.8198 -1.8198 -1.7709 -1.7709 -1.4880 -1.4880 -1.4702 -1.4702 -0.9408 -0.9408 -0.9057 -0.9057 -0.6728 -0.6728 -0.6631 -0.6631 -0.6495 -0.6495 -0.6373 -0.6373 9.8973 9.8973 10.3858 10.3858 11.6660 11.6660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0004 0.0004 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2335 1.0748 ( 6604 PWs) bands (ev): -22.2915 -22.2915 -22.1801 -22.1801 -21.9241 -21.9241 -21.8377 -21.8377 -21.2736 -21.2736 -21.2148 -21.2148 -21.1233 -21.1233 -21.0644 -21.0644 -12.6541 -12.6541 -12.6377 -12.6377 -6.2100 -6.2100 -5.8940 -5.8940 -5.2008 -5.2008 -4.9200 -4.9200 -4.0962 -4.0962 -3.8567 -3.8567 -3.6337 -3.6337 -3.6088 -3.6088 -3.4034 -3.4034 -3.2545 -3.2545 -3.1325 -3.1325 -2.6571 -2.6571 -2.5384 -2.5384 -2.4646 -2.4646 -2.3738 -2.3738 -2.3643 -2.3643 -2.2319 -2.2319 -2.1387 -2.1387 -2.1099 -2.1099 -1.9431 -1.9431 -1.7640 -1.7640 -1.7571 -1.7571 -1.4896 -1.4896 -1.4491 -1.4491 -0.9690 -0.9690 -0.8888 -0.8888 -0.6831 -0.6831 -0.6659 -0.6659 -0.6418 -0.6418 -0.6126 -0.6126 10.2633 10.2633 10.6889 10.6889 11.3181 11.3181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0009 0.0009 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2335-0.6681 ( 6605 PWs) bands (ev): -22.3951 -22.3951 -22.2252 -22.2252 -21.8307 -21.8307 -21.7354 -21.7354 -21.2669 -21.2669 -21.2217 -21.2217 -21.1196 -21.1196 -21.1033 -21.1033 -12.6568 -12.6568 -12.6276 -12.6276 -6.4094 -6.4094 -6.1218 -6.1218 -5.0597 -5.0597 -4.6531 -4.6531 -4.0248 -4.0248 -3.9806 -3.9806 -3.6325 -3.6325 -3.6000 -3.6000 -3.4951 -3.4951 -3.3173 -3.3173 -2.9955 -2.9955 -2.8996 -2.8996 -2.6102 -2.6102 -2.4651 -2.4651 -2.4276 -2.4276 -2.3438 -2.3438 -2.0711 -2.0711 -2.0010 -2.0010 -1.9118 -1.9118 -1.8769 -1.8769 -1.7816 -1.7816 -1.7076 -1.7076 -1.5121 -1.5121 -1.4738 -1.4738 -0.9089 -0.9089 -0.8997 -0.8997 -0.7021 -0.7021 -0.6935 -0.6935 -0.6306 -0.6306 -0.6257 -0.6257 9.3830 9.3830 10.5445 10.5445 11.7854 11.7855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.9999 0.0035 0.0035 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2335-0.3776 ( 6617 PWs) bands (ev): -22.5972 -22.5972 -22.0888 -22.0888 -21.8298 -21.8298 -21.5852 -21.5852 -21.2575 -21.2575 -21.2331 -21.2331 -21.1795 -21.1795 -21.1069 -21.1069 -12.6884 -12.6884 -12.5818 -12.5818 -6.8833 -6.8833 -5.9243 -5.9243 -5.2954 -5.2954 -4.1077 -4.1077 -4.0872 -4.0872 -4.0087 -4.0087 -3.8998 -3.8998 -3.6643 -3.6643 -3.6154 -3.6154 -3.3719 -3.3719 -2.8965 -2.8965 -2.6031 -2.6031 -2.5206 -2.5206 -2.4995 -2.4995 -2.3631 -2.3631 -2.1837 -2.1837 -2.1497 -2.1497 -2.0009 -2.0009 -1.9565 -1.9565 -1.8233 -1.8233 -1.7025 -1.7025 -1.6399 -1.6399 -1.5994 -1.5994 -1.5275 -1.5275 -0.8131 -0.8131 -0.7958 -0.7958 -0.7856 -0.7856 -0.7221 -0.7221 -0.6016 -0.6016 -0.5506 -0.5506 8.3072 8.3072 11.1730 11.1730 11.6178 11.6178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9249 0.9249 0.7749 0.7749 0.6194 0.6194 0.0151 0.0151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2335-0.0871 ( 6613 PWs) bands (ev): -22.6986 -22.6986 -21.9438 -21.9438 -21.8723 -21.8723 -21.5239 -21.5239 -21.2653 -21.2653 -21.2406 -21.2406 -21.2275 -21.2275 -21.0933 -21.0933 -12.7088 -12.7088 -12.5511 -12.5511 -7.1173 -7.1173 -5.6844 -5.6844 -5.5211 -5.5211 -4.2606 -4.2606 -4.1439 -4.1439 -3.8235 -3.8235 -3.7957 -3.7957 -3.7649 -3.7649 -3.6945 -3.6945 -3.4679 -3.4679 -2.5858 -2.5858 -2.5153 -2.5153 -2.4426 -2.4426 -2.3549 -2.3549 -2.3166 -2.3166 -2.1061 -2.1061 -2.0824 -2.0824 -2.0489 -2.0489 -1.9941 -1.9941 -1.9579 -1.9579 -1.8357 -1.8357 -1.6756 -1.6756 -1.6391 -1.6391 -1.5464 -1.5464 -0.8685 -0.8685 -0.8402 -0.8402 -0.6488 -0.6488 -0.5912 -0.5912 -0.5731 -0.5731 -0.5123 -0.5123 7.7466 7.7466 11.3160 11.3160 12.0345 12.0345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9891 0.9891 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4671 0.4067 ( 6598 PWs) bands (ev): -22.4921 -22.4921 -22.2415 -22.2415 -21.7547 -21.7547 -21.6366 -21.6366 -21.2538 -21.2538 -21.2475 -21.2475 -21.1490 -21.1490 -21.1087 -21.1087 -12.6650 -12.6650 -12.6102 -12.6102 -6.6819 -6.6819 -6.2058 -6.2058 -4.9915 -4.9915 -4.3969 -4.3969 -4.1007 -4.1007 -3.9839 -3.9839 -3.7533 -3.7533 -3.4760 -3.4760 -3.4607 -3.4607 -3.2194 -3.2194 -3.0650 -3.0650 -2.8507 -2.8507 -2.6942 -2.6942 -2.6908 -2.6908 -2.3164 -2.3164 -2.2680 -2.2680 -2.1883 -2.1883 -2.1019 -2.1019 -1.8623 -1.8623 -1.7199 -1.7199 -1.6378 -1.6378 -1.6052 -1.6052 -1.5771 -1.5771 -1.4754 -1.4754 -0.8494 -0.8494 -0.7994 -0.7994 -0.7737 -0.7737 -0.7559 -0.7559 -0.6104 -0.6104 -0.5793 -0.5793 8.9456 8.9456 10.2855 10.2855 11.4951 11.4951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9944 0.9944 0.8178 0.8178 0.4049 0.4049 0.1557 0.1557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4671 0.6972 ( 6605 PWs) bands (ev): -22.3975 -22.3975 -22.2957 -22.2957 -21.7604 -21.7604 -21.7053 -21.7053 -21.2622 -21.2622 -21.2377 -21.2377 -21.1350 -21.1350 -21.0977 -21.0977 -12.6509 -12.6509 -12.6294 -12.6294 -6.4870 -6.4870 -6.2613 -6.2613 -4.8877 -4.8877 -4.6395 -4.6395 -4.1108 -4.1108 -3.9709 -3.9709 -3.6070 -3.6070 -3.4477 -3.4477 -3.4084 -3.4084 -3.2988 -3.2988 -3.0762 -3.0762 -2.9174 -2.9174 -2.6757 -2.6757 -2.6431 -2.6431 -2.4110 -2.4110 -2.3133 -2.3133 -2.1548 -2.1548 -2.0067 -2.0067 -1.8985 -1.8985 -1.8347 -1.8347 -1.7262 -1.7262 -1.5887 -1.5887 -1.5482 -1.5482 -1.4737 -1.4737 -0.8663 -0.8663 -0.8362 -0.8362 -0.7269 -0.7269 -0.7245 -0.7245 -0.6281 -0.6281 -0.6085 -0.6085 9.5610 9.5610 9.9327 9.9327 11.4186 11.4186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.9853 0.9853 0.0213 0.0213 0.0179 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4671 0.9877 ( 6612 PWs) bands (ev): -22.4631 -22.4631 -22.1038 -22.1038 -21.9186 -21.9186 -21.6939 -21.6939 -21.2675 -21.2675 -21.2329 -21.2329 -21.1448 -21.1448 -21.0710 -21.0710 -12.6716 -12.6716 -12.6107 -12.6107 -6.5977 -6.5977 -5.8329 -5.8329 -5.3364 -5.3364 -4.4677 -4.4677 -4.1685 -4.1685 -3.8069 -3.8069 -3.7395 -3.7395 -3.7029 -3.7029 -3.3817 -3.3817 -3.1935 -3.1935 -3.1045 -3.1045 -2.6678 -2.6678 -2.6150 -2.6150 -2.4970 -2.4970 -2.3288 -2.3288 -2.2827 -2.2827 -2.2071 -2.2071 -2.1416 -2.1416 -2.1019 -2.1019 -1.8514 -1.8514 -1.8022 -1.8022 -1.5885 -1.5885 -1.5674 -1.5674 -1.4800 -1.4800 -0.8686 -0.8686 -0.7921 -0.7921 -0.7142 -0.7142 -0.7033 -0.7033 -0.6530 -0.6530 -0.6179 -0.6179 9.2690 9.2690 11.1413 11.1413 11.2017 11.2017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.7249 0.7249 0.0085 0.0085 0.0038 0.0038 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4671 1.2782 ( 6604 PWs) bands (ev): -22.4189 -22.4189 -22.2510 -22.2510 -21.7942 -21.7942 -21.7010 -21.7010 -21.2638 -21.2638 -21.2362 -21.2362 -21.1384 -21.1384 -21.0893 -21.0893 -12.6574 -12.6574 -12.6236 -12.6236 -6.5237 -6.5237 -6.1626 -6.1626 -4.9939 -4.9939 -4.5855 -4.5855 -4.1293 -4.1293 -3.9387 -3.9387 -3.6482 -3.6482 -3.4861 -3.4861 -3.4115 -3.4115 -3.2688 -3.2688 -3.0870 -3.0870 -2.8431 -2.8431 -2.6596 -2.6596 -2.5950 -2.5950 -2.4571 -2.4571 -2.3144 -2.3144 -2.1516 -2.1516 -1.9617 -1.9617 -1.9525 -1.9525 -1.8449 -1.8449 -1.7833 -1.7833 -1.5828 -1.5828 -1.5576 -1.5576 -1.4699 -1.4699 -0.8702 -0.8702 -0.8243 -0.8243 -0.7220 -0.7220 -0.7163 -0.7163 -0.6375 -0.6375 -0.6102 -0.6102 9.4650 9.4650 10.1675 10.1675 11.3479 11.3480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.9655 0.9655 0.0150 0.0150 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4671-0.4648 ( 6609 PWs) bands (ev): -22.4585 -22.4585 -22.2779 -22.2779 -21.7401 -21.7401 -21.6547 -21.6547 -21.2552 -21.2552 -21.2455 -21.2455 -21.1388 -21.1388 -21.1148 -21.1148 -12.6578 -12.6578 -12.6186 -12.6186 -6.6114 -6.6114 -6.2737 -6.2737 -4.9142 -4.9142 -4.4853 -4.4853 -4.0790 -4.0790 -4.0124 -4.0124 -3.6805 -3.6805 -3.4845 -3.4845 -3.4204 -3.4204 -3.1820 -3.1820 -3.1222 -3.1222 -2.9216 -2.9216 -2.7066 -2.7066 -2.6997 -2.6997 -2.3080 -2.3080 -2.2270 -2.2270 -2.2196 -2.2196 -2.1272 -2.1272 -1.8473 -1.8473 -1.7396 -1.7396 -1.6209 -1.6209 -1.5965 -1.5965 -1.5611 -1.5611 -1.4851 -1.4851 -0.8565 -0.8565 -0.8145 -0.8145 -0.7693 -0.7693 -0.7486 -0.7486 -0.6086 -0.6086 -0.5875 -0.5875 9.1126 9.1126 10.1111 10.1111 11.5997 11.5997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.9315 0.9315 0.3293 0.3293 0.0973 0.0973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4671-0.1743 ( 6610 PWs) bands (ev): -22.5866 -22.5866 -22.0866 -22.0866 -21.8418 -21.8418 -21.5928 -21.5928 -21.2540 -21.2540 -21.2518 -21.2518 -21.1782 -21.1782 -21.0874 -21.0874 -12.6872 -12.6872 -12.5838 -12.5838 -6.8765 -6.8765 -5.9021 -5.9021 -5.3084 -5.3084 -4.1660 -4.1660 -4.1285 -4.1285 -3.9901 -3.9901 -3.8616 -3.8616 -3.6424 -3.6424 -3.4876 -3.4876 -3.3033 -3.3033 -2.9573 -2.9573 -2.6462 -2.6462 -2.5475 -2.5475 -2.4851 -2.4851 -2.4215 -2.4215 -2.2593 -2.2593 -2.1253 -2.1253 -2.0070 -2.0070 -1.9895 -1.9895 -1.8615 -1.8615 -1.6980 -1.6980 -1.6206 -1.6206 -1.5589 -1.5589 -1.4987 -1.4987 -0.8166 -0.8166 -0.7949 -0.7949 -0.7817 -0.7817 -0.7024 -0.7024 -0.6225 -0.6225 -0.5611 -0.5611 8.4760 8.4760 11.0951 11.0951 11.2012 11.2012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9410 0.9410 0.7638 0.7638 0.5512 0.5512 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4671 0.1162 ( 6608 PWs) bands (ev): -22.5989 -22.5989 -22.0505 -22.0505 -21.8685 -21.8685 -21.5879 -21.5879 -21.2549 -21.2549 -21.2520 -21.2520 -21.1818 -21.1818 -21.0841 -21.0841 -12.6904 -12.6904 -12.5801 -12.5801 -6.9014 -6.9014 -5.8281 -5.8281 -5.3821 -5.3821 -4.1734 -4.1734 -4.0942 -4.0942 -4.0217 -4.0217 -3.8312 -3.8312 -3.6830 -3.6830 -3.4926 -3.4926 -3.3126 -3.3126 -2.9526 -2.9526 -2.6304 -2.6304 -2.5529 -2.5529 -2.3992 -2.3992 -2.3721 -2.3721 -2.2537 -2.2537 -2.1211 -2.1211 -2.0461 -2.0461 -2.0272 -2.0272 -1.8846 -1.8846 -1.7058 -1.7058 -1.6185 -1.6185 -1.5540 -1.5540 -1.5101 -1.5101 -0.8206 -0.8206 -0.7907 -0.7907 -0.7784 -0.7784 -0.6881 -0.6881 -0.6255 -0.6255 -0.5600 -0.5600 8.4146 8.4146 11.1590 11.1590 11.3225 11.3225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9553 0.9553 0.7038 0.7038 0.4892 0.4892 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1206 0.2033 ( 6595 PWs) bands (ev): -22.6726 -22.6726 -21.9973 -21.9973 -21.8478 -21.8478 -21.5385 -21.5385 -21.2589 -21.2589 -21.2385 -21.2385 -21.2175 -21.2175 -21.0974 -21.0974 -12.7033 -12.7033 -12.5595 -12.5595 -7.0575 -7.0575 -5.7781 -5.7781 -5.4350 -5.4350 -4.1936 -4.1936 -4.1300 -4.1300 -3.8762 -3.8762 -3.8420 -3.8420 -3.7327 -3.7327 -3.6719 -3.6719 -3.4549 -3.4549 -2.6306 -2.6306 -2.5495 -2.5495 -2.4910 -2.4910 -2.4011 -2.4011 -2.3469 -2.3469 -2.1959 -2.1959 -2.0983 -2.0983 -2.0054 -2.0054 -1.9516 -1.9516 -1.8689 -1.8689 -1.8062 -1.8062 -1.6744 -1.6744 -1.5994 -1.5994 -1.5664 -1.5664 -0.8465 -0.8465 -0.8361 -0.8361 -0.6897 -0.6897 -0.6184 -0.6184 -0.5921 -0.5921 -0.5208 -0.5208 7.8928 7.8928 11.3950 11.3950 11.6753 11.6753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9931 0.9852 0.9852 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1206 0.4938 ( 6605 PWs) bands (ev): -22.5257 -22.5257 -22.1486 -22.1486 -21.8274 -21.8274 -21.6346 -21.6346 -21.2607 -21.2607 -21.2285 -21.2285 -21.1473 -21.1473 -21.1131 -21.1131 -12.6758 -12.6758 -12.6003 -12.6003 -6.7169 -6.7169 -6.0136 -6.0136 -5.1985 -5.1985 -4.3039 -4.3039 -4.0518 -4.0518 -3.9505 -3.9505 -3.8551 -3.8551 -3.6345 -3.6345 -3.5694 -3.5694 -3.2522 -3.2522 -3.0831 -3.0831 -2.6955 -2.6955 -2.5909 -2.5909 -2.4749 -2.4749 -2.4090 -2.4090 -2.2121 -2.2121 -2.0935 -2.0935 -2.0040 -2.0040 -1.9750 -1.9750 -1.8111 -1.8111 -1.7269 -1.7269 -1.6548 -1.6548 -1.5449 -1.5449 -1.4973 -1.4973 -0.8582 -0.8582 -0.8109 -0.8109 -0.7653 -0.7653 -0.7497 -0.7497 -0.6119 -0.6119 -0.5790 -0.5790 8.6907 8.6907 10.8857 10.8857 11.8196 11.8196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.9131 0.9131 0.2681 0.2681 0.1041 0.1041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1206 0.7843 ( 6600 PWs) bands (ev): -22.3001 -22.3001 -22.2624 -22.2624 -21.8342 -21.8342 -21.8156 -21.8156 -21.2705 -21.2705 -21.2179 -21.2179 -21.1219 -21.1219 -21.0815 -21.0815 -12.6463 -12.6463 -12.6421 -12.6421 -6.1828 -6.1828 -6.1719 -6.1719 -4.9841 -4.9841 -4.8983 -4.8983 -4.0641 -4.0641 -3.9268 -3.9268 -3.6135 -3.6135 -3.5534 -3.5534 -3.4190 -3.4190 -3.3881 -3.3881 -3.0148 -3.0148 -2.8097 -2.8097 -2.5801 -2.5801 -2.4892 -2.4892 -2.4409 -2.4409 -2.3912 -2.3912 -2.0939 -2.0939 -2.0641 -2.0641 -1.9381 -1.9381 -1.8580 -1.8580 -1.8198 -1.8198 -1.7709 -1.7709 -1.4880 -1.4880 -1.4702 -1.4702 -0.9408 -0.9408 -0.9057 -0.9057 -0.6728 -0.6728 -0.6631 -0.6631 -0.6495 -0.6495 -0.6373 -0.6373 9.8973 9.8973 10.3858 10.3858 11.6660 11.6661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0004 0.0004 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1206 1.0748 ( 6604 PWs) bands (ev): -22.2915 -22.2915 -22.1801 -22.1801 -21.9241 -21.9241 -21.8377 -21.8377 -21.2736 -21.2736 -21.2148 -21.2148 -21.1233 -21.1233 -21.0644 -21.0644 -12.6541 -12.6541 -12.6377 -12.6377 -6.2100 -6.2100 -5.8940 -5.8940 -5.2008 -5.2008 -4.9200 -4.9200 -4.0962 -4.0962 -3.8567 -3.8567 -3.6337 -3.6337 -3.6088 -3.6088 -3.4034 -3.4034 -3.2545 -3.2545 -3.1325 -3.1325 -2.6571 -2.6571 -2.5384 -2.5384 -2.4646 -2.4646 -2.3738 -2.3738 -2.3643 -2.3643 -2.2319 -2.2319 -2.1387 -2.1387 -2.1099 -2.1099 -1.9431 -1.9431 -1.7640 -1.7640 -1.7571 -1.7571 -1.4896 -1.4896 -1.4491 -1.4491 -0.9690 -0.9690 -0.8888 -0.8888 -0.6831 -0.6831 -0.6659 -0.6659 -0.6418 -0.6418 -0.6126 -0.6126 10.2633 10.2633 10.6889 10.6889 11.3181 11.3181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0009 0.0009 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1206-0.6681 ( 6605 PWs) bands (ev): -22.3951 -22.3951 -22.2252 -22.2252 -21.8307 -21.8307 -21.7354 -21.7354 -21.2669 -21.2669 -21.2217 -21.2217 -21.1196 -21.1196 -21.1033 -21.1033 -12.6568 -12.6568 -12.6276 -12.6276 -6.4094 -6.4094 -6.1218 -6.1218 -5.0597 -5.0597 -4.6531 -4.6531 -4.0248 -4.0248 -3.9806 -3.9806 -3.6325 -3.6325 -3.6000 -3.6000 -3.4951 -3.4951 -3.3173 -3.3173 -2.9955 -2.9955 -2.8996 -2.8996 -2.6102 -2.6102 -2.4651 -2.4651 -2.4276 -2.4276 -2.3438 -2.3438 -2.0711 -2.0711 -2.0010 -2.0010 -1.9118 -1.9118 -1.8769 -1.8769 -1.7816 -1.7816 -1.7076 -1.7076 -1.5121 -1.5121 -1.4738 -1.4738 -0.9089 -0.9089 -0.8997 -0.8997 -0.7021 -0.7021 -0.6935 -0.6935 -0.6306 -0.6306 -0.6257 -0.6257 9.3830 9.3830 10.5445 10.5445 11.7855 11.7855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9999 0.9999 0.0035 0.0035 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1206-0.3776 ( 6617 PWs) bands (ev): -22.5972 -22.5972 -22.0888 -22.0888 -21.8298 -21.8298 -21.5852 -21.5852 -21.2575 -21.2575 -21.2331 -21.2331 -21.1795 -21.1795 -21.1069 -21.1069 -12.6884 -12.6884 -12.5818 -12.5818 -6.8833 -6.8833 -5.9243 -5.9243 -5.2954 -5.2954 -4.1077 -4.1077 -4.0872 -4.0872 -4.0087 -4.0087 -3.8998 -3.8998 -3.6643 -3.6643 -3.6154 -3.6154 -3.3719 -3.3719 -2.8965 -2.8965 -2.6031 -2.6031 -2.5206 -2.5206 -2.4995 -2.4995 -2.3631 -2.3631 -2.1837 -2.1837 -2.1497 -2.1497 -2.0009 -2.0009 -1.9565 -1.9565 -1.8233 -1.8233 -1.7025 -1.7025 -1.6399 -1.6399 -1.5994 -1.5994 -1.5275 -1.5275 -0.8131 -0.8131 -0.7958 -0.7958 -0.7856 -0.7856 -0.7221 -0.7221 -0.6016 -0.6016 -0.5506 -0.5506 8.3072 8.3072 11.1730 11.1730 11.6177 11.6177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9249 0.9249 0.7749 0.7749 0.6194 0.6194 0.0151 0.0151 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1206-0.0871 ( 6613 PWs) bands (ev): -22.6986 -22.6986 -21.9438 -21.9438 -21.8723 -21.8723 -21.5239 -21.5239 -21.2653 -21.2653 -21.2406 -21.2406 -21.2275 -21.2275 -21.0933 -21.0933 -12.7088 -12.7088 -12.5511 -12.5511 -7.1173 -7.1173 -5.6844 -5.6844 -5.5211 -5.5211 -4.2606 -4.2606 -4.1439 -4.1439 -3.8235 -3.8235 -3.7957 -3.7957 -3.7649 -3.7649 -3.6945 -3.6945 -3.4679 -3.4679 -2.5858 -2.5858 -2.5153 -2.5153 -2.4426 -2.4426 -2.3549 -2.3549 -2.3166 -2.3166 -2.1061 -2.1061 -2.0824 -2.0824 -2.0489 -2.0489 -1.9941 -1.9941 -1.9579 -1.9579 -1.8357 -1.8357 -1.6756 -1.6756 -1.6391 -1.6391 -1.5464 -1.5464 -0.8685 -0.8685 -0.8402 -0.8402 -0.6488 -0.6488 -0.5912 -0.5912 -0.5731 -0.5731 -0.5123 -0.5123 7.7466 7.7466 11.3160 11.3160 12.0345 12.0345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9891 0.9891 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1130 0.4067 ( 6602 PWs) bands (ev): -22.6089 -22.6089 -22.0076 -22.0076 -21.9036 -21.9036 -21.5841 -21.5841 -21.2557 -21.2557 -21.2522 -21.2522 -21.1846 -21.1846 -21.0815 -21.0815 -12.6929 -12.6929 -12.5770 -12.5770 -6.9215 -6.9215 -5.7405 -5.7405 -5.4690 -5.4690 -4.1804 -4.1804 -4.0730 -4.0730 -4.0397 -4.0397 -3.7824 -3.7824 -3.7399 -3.7399 -3.4970 -3.4970 -3.3201 -3.3201 -2.9500 -2.9500 -2.6049 -2.6049 -2.5837 -2.5837 -2.2935 -2.2935 -2.2695 -2.2695 -2.2182 -2.2182 -2.1886 -2.1886 -2.1284 -2.1284 -2.0680 -2.0680 -1.8835 -1.8835 -1.7146 -1.7146 -1.6164 -1.6164 -1.5469 -1.5469 -1.5234 -1.5234 -0.8238 -0.8238 -0.7931 -0.7931 -0.7693 -0.7693 -0.6754 -0.6754 -0.6281 -0.6281 -0.5600 -0.5600 8.3650 8.3650 11.1285 11.1286 11.7282 11.7283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9644 0.9644 0.7386 0.7386 0.3297 0.3297 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1130 0.6972 ( 6617 PWs) bands (ev): -22.3954 -22.3954 -22.1292 -22.1292 -21.9287 -21.9287 -21.7537 -21.7537 -21.2522 -21.2522 -21.2433 -21.2433 -21.1104 -21.1104 -21.0898 -21.0898 -12.6633 -12.6633 -12.6239 -12.6239 -6.4060 -6.4060 -5.8759 -5.8759 -5.2927 -5.2927 -4.6527 -4.6527 -4.0494 -4.0494 -3.8420 -3.8420 -3.7987 -3.7987 -3.6238 -3.6238 -3.4903 -3.4903 -3.2690 -3.2690 -2.9943 -2.9943 -2.7577 -2.7577 -2.5625 -2.5625 -2.5268 -2.5268 -2.3889 -2.3889 -2.2342 -2.2342 -2.1742 -2.1742 -2.0978 -2.0978 -1.9462 -1.9462 -1.9329 -1.9329 -1.8308 -1.8308 -1.6830 -1.6830 -1.5234 -1.5234 -1.4706 -1.4706 -0.9280 -0.9280 -0.8921 -0.8921 -0.6891 -0.6891 -0.6699 -0.6699 -0.6417 -0.6417 -0.6354 -0.6354 9.4867 9.4867 11.1469 11.1469 11.4522 11.4522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0014 0.0014 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1130 0.9877 ( 6598 PWs) bands (ev): -22.1913 -22.1913 -22.1841 -22.1841 -21.9413 -21.9413 -21.9382 -21.9382 -21.2566 -21.2566 -21.2367 -21.2367 -21.0916 -21.0916 -21.0756 -21.0756 -12.6478 -12.6478 -12.6477 -12.6477 -5.9322 -5.9322 -5.9119 -5.9119 -5.1889 -5.1889 -5.1788 -5.1788 -3.9031 -3.9031 -3.8527 -3.8527 -3.8101 -3.8101 -3.7743 -3.7743 -3.2704 -3.2704 -3.2438 -3.2438 -2.9978 -2.9978 -2.8344 -2.8344 -2.5136 -2.5136 -2.5105 -2.5105 -2.2944 -2.2944 -2.2486 -2.2486 -2.2208 -2.2208 -2.1435 -2.1435 -2.1202 -2.1202 -2.0625 -2.0625 -1.7981 -1.7981 -1.7729 -1.7729 -1.4562 -1.4562 -1.4084 -1.4084 -1.0101 -1.0101 -0.9795 -0.9795 -0.6817 -0.6817 -0.6813 -0.6813 -0.6090 -0.6090 -0.5972 -0.5972 10.7679 10.7679 10.9038 10.9038 11.2145 11.2148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1130 1.2782 ( 6617 PWs) bands (ev): -22.3468 -22.3468 -22.1470 -22.1470 -21.9327 -21.9327 -21.7959 -21.7959 -21.2535 -21.2535 -21.2412 -21.2412 -21.0991 -21.0991 -21.0906 -21.0906 -12.6584 -12.6584 -12.6315 -12.6315 -6.2877 -6.2877 -5.8945 -5.8945 -5.2611 -5.2611 -4.7816 -4.7816 -4.0140 -4.0140 -3.8612 -3.8612 -3.8019 -3.8019 -3.5855 -3.5855 -3.4908 -3.4908 -3.2725 -3.2725 -2.9338 -2.9338 -2.8154 -2.8154 -2.5437 -2.5437 -2.5261 -2.5261 -2.4260 -2.4260 -2.2473 -2.2473 -2.1644 -2.1644 -2.1023 -2.1023 -2.0084 -2.0084 -1.8851 -1.8851 -1.8216 -1.8216 -1.7526 -1.7526 -1.5032 -1.5032 -1.4533 -1.4533 -0.9461 -0.9461 -0.9272 -0.9272 -0.6805 -0.6805 -0.6553 -0.6553 -0.6422 -0.6422 -0.6360 -0.6360 9.7453 9.7453 11.0676 11.0676 11.4037 11.4037 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1130-0.4648 ( 6606 PWs) bands (ev): -22.5724 -22.5724 -22.0346 -22.0346 -21.9088 -21.9088 -21.6109 -21.6109 -21.2532 -21.2532 -21.2498 -21.2498 -21.1697 -21.1697 -21.0838 -21.0838 -12.6870 -12.6870 -12.5866 -12.5866 -6.8339 -6.8339 -5.7715 -5.7715 -5.4353 -5.4353 -4.1671 -4.1671 -4.1594 -4.1594 -3.9726 -3.9726 -3.7839 -3.7839 -3.7545 -3.7545 -3.4768 -3.4768 -3.2689 -3.2689 -3.0421 -3.0421 -2.6178 -2.6178 -2.5887 -2.5887 -2.3353 -2.3353 -2.2632 -2.2632 -2.2165 -2.2165 -2.1929 -2.1929 -2.1284 -2.1284 -2.0779 -2.0779 -1.8737 -1.8737 -1.7264 -1.7264 -1.6135 -1.6135 -1.5411 -1.5411 -1.5264 -1.5264 -0.8084 -0.8084 -0.8014 -0.8014 -0.7661 -0.7661 -0.7124 -0.7124 -0.6322 -0.6322 -0.5748 -0.5748 8.5591 8.5591 11.2415 11.2415 11.5911 11.5912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8969 0.8969 0.8387 0.8387 0.2796 0.2796 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1130-0.1743 ( 6606 PWs) bands (ev): -22.7110 -22.7110 -21.9116 -21.9116 -21.8872 -21.8872 -21.5153 -21.5153 -21.2903 -21.2903 -21.2635 -21.2635 -21.2121 -21.2121 -21.0717 -21.0717 -12.7115 -12.7115 -12.5464 -12.5464 -7.1659 -7.1659 -5.6282 -5.6282 -5.5689 -5.5689 -4.2936 -4.2936 -4.2309 -4.2309 -3.7848 -3.7848 -3.7679 -3.7679 -3.7295 -3.7295 -3.5768 -3.5768 -3.3867 -3.3867 -2.5961 -2.5961 -2.5653 -2.5653 -2.5366 -2.5366 -2.4668 -2.4668 -2.2630 -2.2630 -2.1900 -2.1900 -2.0646 -2.0646 -2.0540 -2.0540 -2.0228 -2.0228 -1.9148 -1.9148 -1.8622 -1.8622 -1.5702 -1.5702 -1.5453 -1.5453 -1.5217 -1.5217 -0.8903 -0.8903 -0.8824 -0.8824 -0.6468 -0.6468 -0.6168 -0.6168 -0.5448 -0.5448 -0.5136 -0.5136 7.8070 7.8070 10.8067 10.8067 12.2627 12.2629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9995 0.9995 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1130 0.1162 ( 6611 PWs) bands (ev): -22.7242 -22.7242 -21.8961 -21.8961 -21.8848 -21.8848 -21.5071 -21.5071 -21.3005 -21.3005 -21.2645 -21.2645 -21.2132 -21.2132 -21.0700 -21.0700 -12.7141 -12.7141 -12.5420 -12.5420 -7.1976 -7.1976 -5.6103 -5.6103 -5.5819 -5.5819 -4.3261 -4.3261 -4.2379 -4.2379 -3.7860 -3.7860 -3.7704 -3.7704 -3.6938 -3.6938 -3.5897 -3.5897 -3.3826 -3.3826 -2.5919 -2.5919 -2.5636 -2.5636 -2.4905 -2.4905 -2.4451 -2.4451 -2.2690 -2.2690 -2.1948 -2.1948 -2.0903 -2.0903 -2.0311 -2.0311 -2.0060 -2.0060 -1.9238 -1.9238 -1.8859 -1.8859 -1.5703 -1.5703 -1.5502 -1.5502 -1.5107 -1.5107 -0.8981 -0.8981 -0.8961 -0.8961 -0.6295 -0.6295 -0.6149 -0.6149 -0.5271 -0.5271 -0.5053 -0.5053 7.7325 7.7325 10.7642 10.7642 12.3339 12.3340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3465 0.6100 ( 6600 PWs) bands (ev): -22.4364 -22.4364 -22.2065 -22.2065 -21.8297 -21.8297 -21.6979 -21.6979 -21.2652 -21.2652 -21.2349 -21.2349 -21.1410 -21.1410 -21.0822 -21.0822 -12.6629 -12.6629 -12.6186 -12.6186 -6.5532 -6.5532 -6.0633 -6.0633 -5.0986 -5.0986 -4.5401 -4.5401 -4.1446 -4.1446 -3.9046 -3.9046 -3.6858 -3.6858 -3.5489 -3.5489 -3.3971 -3.3971 -3.2414 -3.2414 -3.0933 -3.0933 -2.7732 -2.7732 -2.6432 -2.6432 -2.5317 -2.5317 -2.4944 -2.4944 -2.3158 -2.3158 -2.1481 -2.1481 -2.0145 -2.0145 -1.9322 -1.9322 -1.8756 -1.8756 -1.8146 -1.8146 -1.5778 -1.5778 -1.5660 -1.5660 -1.4708 -1.4708 -0.8717 -0.8717 -0.8125 -0.8125 -0.7187 -0.7187 -0.7096 -0.7096 -0.6448 -0.6448 -0.6127 -0.6127 9.3873 9.3873 10.4106 10.4106 11.2901 11.2901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9218 0.9218 0.0118 0.0118 0.0061 0.0061 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3465 0.9005 ( 6613 PWs) bands (ev): -22.2906 -22.2906 -22.2067 -22.2067 -21.8940 -21.8940 -21.8379 -21.8379 -21.2556 -21.2556 -21.2389 -21.2389 -21.0955 -21.0955 -21.0893 -21.0893 -12.6510 -12.6510 -12.6402 -12.6402 -6.1618 -6.1618 -6.0121 -6.0121 -5.1270 -5.1270 -4.9257 -4.9257 -3.9693 -3.9693 -3.9522 -3.9522 -3.7162 -3.7162 -3.6195 -3.6195 -3.4064 -3.4064 -3.3018 -3.3018 -2.9136 -2.9136 -2.8755 -2.8755 -2.5287 -2.5287 -2.4840 -2.4840 -2.4612 -2.4612 -2.3124 -2.3124 -2.1884 -2.1884 -2.0963 -2.0963 -1.9319 -1.9319 -1.8605 -1.8605 -1.8433 -1.8433 -1.8256 -1.8256 -1.4818 -1.4818 -1.4486 -1.4486 -0.9500 -0.9500 -0.9446 -0.9446 -0.6746 -0.6746 -0.6635 -0.6635 -0.6336 -0.6336 -0.6312 -0.6312 10.0434 10.0434 10.6155 10.6155 11.7360 11.7361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3465 1.1910 ( 6604 PWs) bands (ev): -22.2808 -22.2808 -22.2489 -22.2489 -21.8558 -21.8558 -21.8367 -21.8367 -21.2568 -21.2568 -21.2382 -21.2382 -21.1009 -21.1009 -21.0886 -21.0886 -12.6470 -12.6470 -12.6430 -12.6430 -6.1510 -6.1510 -6.1109 -6.1109 -5.0231 -5.0231 -4.9478 -4.9478 -3.9974 -3.9974 -3.9613 -3.9613 -3.6542 -3.6542 -3.6147 -3.6147 -3.3836 -3.3836 -3.3442 -3.3442 -2.9453 -2.9453 -2.8692 -2.8692 -2.5074 -2.5074 -2.4886 -2.4886 -2.4662 -2.4662 -2.3952 -2.3952 -2.1270 -2.1270 -2.0897 -2.0897 -1.8951 -1.8951 -1.8707 -1.8707 -1.8344 -1.8344 -1.8277 -1.8277 -1.4787 -1.4787 -1.4625 -1.4625 -0.9399 -0.9399 -0.9269 -0.9269 -0.6710 -0.6710 -0.6654 -0.6654 -0.6399 -0.6399 -0.6354 -0.6354 10.0852 10.0852 10.3603 10.3603 11.9021 11.9022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3465 1.4815 ( 6604 PWs) bands (ev): -22.4802 -22.4802 -22.1806 -22.1806 -21.8284 -21.8284 -21.6643 -21.6643 -21.2678 -21.2678 -21.2351 -21.2351 -21.1538 -21.1538 -21.0795 -21.0795 -12.6692 -12.6692 -12.6095 -12.6095 -6.6557 -6.6557 -6.0305 -6.0305 -5.1457 -5.1457 -4.4229 -4.4229 -4.1726 -4.1726 -3.8864 -3.8864 -3.7631 -3.7631 -3.5539 -3.5539 -3.3621 -3.3621 -3.1880 -3.1880 -3.1289 -3.1289 -2.7325 -2.7325 -2.6662 -2.6662 -2.5410 -2.5410 -2.5003 -2.5003 -2.2627 -2.2627 -2.2076 -2.2076 -2.0037 -2.0037 -1.9494 -1.9494 -1.8630 -1.8630 -1.7727 -1.7727 -1.6031 -1.6031 -1.5339 -1.5339 -1.4683 -1.4683 -0.8497 -0.8497 -0.7820 -0.7820 -0.7382 -0.7382 -0.7279 -0.7279 -0.6445 -0.6445 -0.5998 -0.5998 9.1695 9.1695 10.5288 10.5288 11.1395 11.1395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.5564 0.5564 0.0477 0.0477 0.0230 0.0230 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3465-0.2614 ( 6601 PWs) bands (ev): -22.6475 -22.6475 -22.0298 -22.0298 -21.8395 -21.8395 -21.5506 -21.5506 -21.2802 -21.2802 -21.2664 -21.2664 -21.1946 -21.1946 -21.0621 -21.0621 -12.6986 -12.6986 -12.5658 -12.5658 -7.0431 -7.0431 -5.8178 -5.8178 -5.3862 -5.3862 -4.2683 -4.2683 -4.1351 -4.1351 -3.9443 -3.9443 -3.7920 -3.7920 -3.6216 -3.6216 -3.3854 -3.3854 -3.2557 -3.2557 -2.7738 -2.7738 -2.7034 -2.7034 -2.6035 -2.6035 -2.5395 -2.5395 -2.5191 -2.5191 -2.3170 -2.3170 -2.0414 -2.0414 -2.0133 -2.0133 -1.9599 -1.9599 -1.8844 -1.8844 -1.8175 -1.8175 -1.5804 -1.5804 -1.4541 -1.4541 -1.4359 -1.4359 -0.8725 -0.8725 -0.8298 -0.8298 -0.7366 -0.7366 -0.6464 -0.6464 -0.6164 -0.6164 -0.5437 -0.5437 8.3308 8.3308 10.5689 10.5689 11.3081 11.3081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9768 0.9768 0.0425 0.0425 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3465 0.0290 ( 6605 PWs) bands (ev): -22.6992 -22.6992 -21.9257 -21.9257 -21.8857 -21.8857 -21.5210 -21.5210 -21.2970 -21.2970 -21.2847 -21.2847 -21.1968 -21.1968 -21.0536 -21.0536 -12.7094 -12.7094 -12.5494 -12.5494 -7.1617 -7.1617 -5.6429 -5.6429 -5.5524 -5.5524 -4.2961 -4.2961 -4.2654 -4.2654 -3.7807 -3.7807 -3.7398 -3.7398 -3.6953 -3.6953 -3.4289 -3.4289 -3.2617 -3.2617 -2.7065 -2.7065 -2.6675 -2.6675 -2.6199 -2.6199 -2.5843 -2.5843 -2.3321 -2.3321 -2.1994 -2.1994 -2.0896 -2.0896 -2.0514 -2.0514 -2.0292 -2.0292 -1.8762 -1.8762 -1.8338 -1.8338 -1.5341 -1.5341 -1.4487 -1.4487 -1.4249 -1.4249 -0.9292 -0.9292 -0.8731 -0.8731 -0.6856 -0.6856 -0.6559 -0.6559 -0.5569 -0.5569 -0.5267 -0.5267 8.0650 8.0650 10.3919 10.3919 12.0949 12.0950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0010 0.0010 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3465 0.3195 ( 6611 PWs) bands (ev): -22.6223 -22.6223 -22.0609 -22.0609 -21.8336 -21.8336 -21.5661 -21.5661 -21.2781 -21.2781 -21.2556 -21.2556 -21.1916 -21.1916 -21.0657 -21.0657 -12.6937 -12.6937 -12.5733 -12.5733 -6.9851 -6.9851 -5.8648 -5.8648 -5.3395 -5.3395 -4.2549 -4.2549 -4.0776 -4.0776 -4.0169 -4.0169 -3.8091 -3.8091 -3.5992 -3.5992 -3.3696 -3.3696 -3.2467 -3.2467 -2.8540 -2.8540 -2.7093 -2.7093 -2.5916 -2.5916 -2.5531 -2.5531 -2.4776 -2.4776 -2.3788 -2.3788 -2.0575 -2.0575 -2.0097 -2.0097 -1.9606 -1.9606 -1.8746 -1.8746 -1.7840 -1.7840 -1.6047 -1.6047 -1.4603 -1.4603 -1.4406 -1.4406 -0.8490 -0.8490 -0.8112 -0.8112 -0.7568 -0.7568 -0.6460 -0.6460 -0.6419 -0.6419 -0.5526 -0.5526 8.4589 8.4589 10.6548 10.6548 11.1298 11.1298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9148 0.9148 0.1644 0.1644 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5876-0.2033 ( 6608 PWs) bands (ev): -22.4410 -22.4410 -22.2021 -22.2021 -21.8290 -21.8290 -21.6986 -21.6986 -21.2649 -21.2649 -21.2239 -21.2239 -21.1178 -21.1178 -21.1168 -21.1168 -12.6629 -12.6629 -12.6190 -12.6190 -6.5181 -6.5181 -6.0899 -6.0899 -5.1038 -5.1038 -4.5322 -4.5322 -4.0064 -4.0064 -4.0008 -4.0008 -3.6945 -3.6945 -3.6164 -3.6164 -3.5210 -3.5210 -3.2498 -3.2498 -3.0864 -3.0864 -2.8338 -2.8338 -2.6100 -2.6100 -2.4498 -2.4498 -2.4420 -2.4420 -2.2964 -2.2964 -2.0639 -2.0639 -1.9913 -1.9913 -1.9534 -1.9534 -1.8329 -1.8329 -1.7827 -1.7827 -1.6700 -1.6700 -1.5224 -1.5224 -1.4790 -1.4790 -0.9005 -0.9005 -0.8726 -0.8726 -0.7246 -0.7246 -0.7112 -0.7112 -0.6244 -0.6244 -0.6101 -0.6101 9.1395 9.1395 10.6452 10.6452 11.8583 11.8584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9990 0.9990 0.0181 0.0181 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5876 0.0871 ( 6610 PWs) bands (ev): -22.4633 -22.4633 -22.1225 -22.1225 -21.8969 -21.8969 -21.6953 -21.6953 -21.2625 -21.2625 -21.2255 -21.2255 -21.1209 -21.1209 -21.1086 -21.1086 -12.6700 -12.6700 -12.6126 -12.6126 -6.5530 -6.5530 -5.9131 -5.9131 -5.2863 -5.2863 -4.4714 -4.4714 -4.0205 -4.0205 -3.9194 -3.9194 -3.7624 -3.7624 -3.7297 -3.7297 -3.5238 -3.5238 -3.2496 -3.2496 -3.1049 -3.1049 -2.7196 -2.7196 -2.5590 -2.5590 -2.4842 -2.4842 -2.3079 -2.3079 -2.2592 -2.2592 -2.1475 -2.1475 -1.9805 -1.9805 -1.9427 -1.9427 -1.9129 -1.9129 -1.8365 -1.8365 -1.6448 -1.6448 -1.5341 -1.5341 -1.4837 -1.4837 -0.9095 -0.9095 -0.8776 -0.8776 -0.7174 -0.7174 -0.7069 -0.7069 -0.6319 -0.6319 -0.6095 -0.6095 9.0360 9.0360 11.1191 11.1191 11.8903 11.8904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9993 0.9993 0.0107 0.0107 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5876 0.3776 ( 6608 PWs) bands (ev): -22.3767 -22.3767 -22.3351 -22.3351 -21.7288 -21.7288 -21.7113 -21.7113 -21.2711 -21.2711 -21.2199 -21.2199 -21.1425 -21.1425 -21.1046 -21.1046 -12.6434 -12.6434 -12.6361 -12.6361 -6.4136 -6.4136 -6.3849 -6.3849 -4.7878 -4.7878 -4.6946 -4.6946 -4.1084 -4.1084 -3.9662 -3.9662 -3.5753 -3.5753 -3.5071 -3.5071 -3.4072 -3.4072 -3.2661 -3.2661 -3.0364 -3.0364 -3.0286 -3.0286 -2.6778 -2.6778 -2.6665 -2.6665 -2.3600 -2.3600 -2.3238 -2.3238 -2.1588 -2.1588 -1.9969 -1.9969 -1.8599 -1.8599 -1.8151 -1.8151 -1.7112 -1.7112 -1.5900 -1.5900 -1.5502 -1.5502 -1.4687 -1.4687 -0.8589 -0.8589 -0.8575 -0.8575 -0.7463 -0.7463 -0.7227 -0.7227 -0.6149 -0.6149 -0.6067 -0.6067 9.4408 9.4408 9.9806 9.9806 11.3482 11.3482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.9969 0.9969 0.0834 0.0834 0.0157 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5876 0.6681 ( 6597 PWs) bands (ev): -22.5175 -22.5175 -22.2074 -22.2074 -21.7723 -21.7723 -21.6216 -21.6216 -21.2842 -21.2842 -21.2219 -21.2219 -21.1845 -21.1845 -21.0729 -21.0729 -12.6714 -12.6714 -12.6023 -12.6023 -6.7757 -6.7757 -6.1140 -6.1140 -5.0661 -5.0661 -4.3224 -4.3224 -4.2373 -4.2373 -3.8685 -3.8685 -3.8231 -3.8231 -3.4142 -3.4142 -3.2648 -3.2648 -3.1466 -3.1466 -3.0880 -3.0880 -2.8020 -2.8020 -2.7968 -2.7968 -2.6428 -2.6428 -2.5145 -2.5145 -2.4137 -2.4137 -2.1386 -2.1386 -1.9718 -1.9718 -1.8792 -1.8792 -1.7930 -1.7930 -1.7490 -1.7490 -1.6921 -1.6921 -1.4448 -1.4448 -1.4149 -1.4149 -0.8133 -0.8133 -0.7744 -0.7744 -0.7725 -0.7725 -0.7303 -0.7303 -0.6440 -0.6440 -0.5795 -0.5795 9.1309 9.1309 10.2751 10.2751 10.6889 10.6889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9260 0.9260 0.4165 0.4165 0.3844 0.3844 0.0273 0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5876-1.0748 ( 6590 PWs) bands (ev): -22.6017 -22.6017 -22.0245 -22.0245 -21.8925 -21.8925 -21.5847 -21.5847 -21.2918 -21.2918 -21.2419 -21.2419 -21.1894 -21.1894 -21.0511 -21.0511 -12.6919 -12.6919 -12.5775 -12.5775 -6.9503 -6.9503 -5.7525 -5.7525 -5.4397 -5.4397 -4.2965 -4.2965 -4.0800 -4.0800 -4.0301 -4.0301 -3.7524 -3.7524 -3.6122 -3.6122 -3.2369 -3.2369 -3.1212 -3.1212 -2.9702 -2.9702 -2.7610 -2.7610 -2.7016 -2.7016 -2.4907 -2.4907 -2.3853 -2.3853 -2.3182 -2.3182 -2.2018 -2.2018 -2.1420 -2.1420 -2.0713 -2.0713 -1.8063 -1.8063 -1.7783 -1.7783 -1.6452 -1.6452 -1.4233 -1.4233 -1.4003 -1.4003 -0.8258 -0.8258 -0.7798 -0.7798 -0.7615 -0.7615 -0.6861 -0.6861 -0.6409 -0.6409 -0.5730 -0.5730 8.7455 8.7455 10.3876 10.3876 11.3970 11.3970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9689 0.9689 0.5163 0.5163 0.2169 0.2169 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5876-0.7843 ( 6596 PWs) bands (ev): -22.5650 -22.5650 -22.1288 -22.1288 -21.8163 -21.8163 -21.5998 -21.5998 -21.2884 -21.2884 -21.2313 -21.2313 -21.1890 -21.1890 -21.0612 -21.0612 -12.6827 -12.6827 -12.5888 -12.5888 -6.8745 -6.8745 -5.9636 -5.9636 -5.2260 -5.2260 -4.2710 -4.2710 -4.1871 -4.1871 -3.9385 -3.9385 -3.8183 -3.8183 -3.5056 -3.5056 -3.2405 -3.2405 -3.1342 -3.1342 -3.0154 -3.0154 -2.7857 -2.7857 -2.6512 -2.6512 -2.6157 -2.6157 -2.5103 -2.5103 -2.4633 -2.4633 -2.1280 -2.1280 -1.9686 -1.9686 -1.9454 -1.9454 -1.8690 -1.8690 -1.7634 -1.7634 -1.6640 -1.6640 -1.4332 -1.4332 -1.4008 -1.4008 -0.7986 -0.7986 -0.7915 -0.7915 -0.7761 -0.7761 -0.6840 -0.6840 -0.6622 -0.6622 -0.5740 -0.5740 8.9135 8.9135 10.5192 10.5192 10.6996 10.6996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8095 0.8095 0.7154 0.7154 0.4471 0.4471 0.0009 0.0009 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5876-0.4938 ( 6611 PWs) bands (ev): -22.4170 -22.4170 -22.3164 -22.3164 -21.7282 -21.7282 -21.6761 -21.6761 -21.2764 -21.2764 -21.2178 -21.2178 -21.1622 -21.1622 -21.0928 -21.0928 -12.6503 -12.6503 -12.6270 -12.6270 -6.5625 -6.5625 -6.3107 -6.3107 -4.8340 -4.8340 -4.5858 -4.5858 -4.1675 -4.1675 -3.9303 -3.9303 -3.6446 -3.6446 -3.3892 -3.3892 -3.3020 -3.3020 -3.2670 -3.2670 -3.1184 -3.1184 -2.9644 -2.9644 -2.7637 -2.7637 -2.6918 -2.6918 -2.4200 -2.4200 -2.2665 -2.2665 -2.2298 -2.2298 -2.0092 -2.0092 -1.8263 -1.8263 -1.7770 -1.7770 -1.7328 -1.7328 -1.6183 -1.6183 -1.4981 -1.4981 -1.4547 -1.4547 -0.8428 -0.8428 -0.8119 -0.8119 -0.7609 -0.7609 -0.7373 -0.7373 -0.6230 -0.6230 -0.5944 -0.5944 9.5947 9.5947 9.7298 9.7298 11.0495 11.0495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9909 0.9909 0.9185 0.9185 0.2096 0.2096 0.0449 0.0449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3541 0.0000 ( 6617 PWs) bands (ev): -22.6117 -22.6117 -22.0054 -22.0054 -21.9035 -21.9035 -21.5843 -21.5843 -21.2575 -21.2575 -21.2243 -21.2243 -21.1822 -21.1822 -21.1096 -21.1096 -12.6931 -12.6931 -12.5771 -12.5771 -6.8999 -6.8999 -5.7494 -5.7494 -5.4704 -5.4704 -4.0772 -4.0772 -4.0561 -4.0561 -4.0425 -4.0425 -3.8124 -3.8124 -3.8011 -3.8011 -3.6817 -3.6817 -3.3993 -3.3993 -2.9436 -2.9436 -2.5334 -2.5334 -2.5026 -2.5026 -2.2453 -2.2453 -2.2073 -2.2073 -2.1468 -2.1468 -2.1236 -2.1236 -2.1044 -2.1044 -2.0433 -2.0433 -1.9737 -1.9737 -1.6855 -1.6855 -1.6611 -1.6611 -1.6341 -1.6341 -1.5448 -1.5448 -0.7974 -0.7974 -0.7931 -0.7931 -0.7761 -0.7761 -0.7257 -0.7257 -0.6015 -0.6015 -0.5514 -0.5514 8.1974 8.1974 11.8611 11.8612 12.0634 12.0634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7948 0.7948 0.7386 0.7386 0.4486 0.4486 0.0196 0.0196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3541 0.2905 ( 6601 PWs) bands (ev): -22.5508 -22.5508 -22.1621 -22.1621 -21.7927 -21.7927 -21.6094 -21.6094 -21.2631 -21.2631 -21.2194 -21.2194 -21.1583 -21.1583 -21.1256 -21.1256 -12.6780 -12.6780 -12.5952 -12.5952 -6.7770 -6.7770 -6.0684 -6.0684 -5.1528 -5.1528 -4.2382 -4.2382 -4.0254 -4.0254 -3.9752 -3.9752 -3.8916 -3.8916 -3.6378 -3.6378 -3.5995 -3.5995 -3.3256 -3.3256 -2.9455 -2.9455 -2.6824 -2.6824 -2.6135 -2.6135 -2.6055 -2.6055 -2.3134 -2.3134 -2.2231 -2.2231 -2.1231 -2.1231 -2.0078 -2.0078 -1.9101 -1.9101 -1.7496 -1.7496 -1.6994 -1.6994 -1.6711 -1.6711 -1.5598 -1.5598 -1.4987 -1.4987 -0.8367 -0.8367 -0.7996 -0.7996 -0.7836 -0.7836 -0.7684 -0.7684 -0.5967 -0.5967 -0.5612 -0.5612 8.5126 8.5126 10.8454 10.8454 11.8449 11.8449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9859 0.9859 0.8202 0.8202 0.5852 0.5852 0.3152 0.3152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3541 0.5810 ( 6617 PWs) bands (ev): -22.3844 -22.3844 -22.3410 -22.3410 -21.7184 -21.7184 -21.7011 -21.7011 -21.2757 -21.2757 -21.2083 -21.2083 -21.1560 -21.1560 -21.1037 -21.1037 -12.6431 -12.6431 -12.6355 -12.6355 -6.4298 -6.4298 -6.4095 -6.4095 -4.7709 -4.7709 -4.6754 -4.6754 -4.1279 -4.1279 -3.9433 -3.9433 -3.5977 -3.5977 -3.5048 -3.5048 -3.3981 -3.3981 -3.2224 -3.2224 -3.0513 -3.0513 -3.0481 -3.0481 -2.7076 -2.7076 -2.6779 -2.6779 -2.3782 -2.3782 -2.2894 -2.2894 -2.1760 -2.1760 -1.9749 -1.9749 -1.8389 -1.8389 -1.7890 -1.7890 -1.7519 -1.7519 -1.5628 -1.5628 -1.5532 -1.5532 -1.4626 -1.4626 -0.8540 -0.8540 -0.8517 -0.8517 -0.7607 -0.7607 -0.7261 -0.7261 -0.6114 -0.6114 -0.6010 -0.6010 9.3665 9.3665 10.0105 10.0105 11.2084 11.2084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9953 0.9953 0.2075 0.2075 0.0201 0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3541 0.8715 ( 6604 PWs) bands (ev): -22.4468 -22.4468 -22.1669 -22.1669 -21.8655 -21.8655 -21.6954 -21.6954 -21.2857 -21.2857 -21.1994 -21.1994 -21.1739 -21.1739 -21.0609 -21.0609 -12.6672 -12.6672 -12.6144 -12.6144 -6.5971 -6.5971 -5.9508 -5.9508 -5.1946 -5.1946 -4.5089 -4.5089 -4.2253 -4.2253 -3.8348 -3.8348 -3.6997 -3.6997 -3.5240 -3.5240 -3.3136 -3.3136 -3.2207 -3.2207 -3.1262 -3.1262 -2.6293 -2.6293 -2.6131 -2.6131 -2.5720 -2.5720 -2.5275 -2.5275 -2.3410 -2.3410 -2.2521 -2.2521 -2.0792 -2.0792 -2.0445 -2.0445 -1.8539 -1.8539 -1.7850 -1.7850 -1.6143 -1.6143 -1.5358 -1.5358 -1.4523 -1.4523 -0.8502 -0.8502 -0.7670 -0.7670 -0.7126 -0.7126 -0.6919 -0.6919 -0.6772 -0.6772 -0.6173 -0.6173 9.5542 9.5542 10.5593 10.5593 10.8379 10.8379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.2938 0.2938 0.0075 0.0075 0.0017 0.0017 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2412 0.4067 ( 6598 PWs) bands (ev): -22.4921 -22.4921 -22.2415 -22.2415 -21.7547 -21.7547 -21.6366 -21.6366 -21.2538 -21.2538 -21.2475 -21.2475 -21.1490 -21.1490 -21.1087 -21.1087 -12.6650 -12.6650 -12.6102 -12.6102 -6.6819 -6.6819 -6.2058 -6.2058 -4.9915 -4.9915 -4.3969 -4.3969 -4.1007 -4.1007 -3.9839 -3.9839 -3.7533 -3.7533 -3.4760 -3.4760 -3.4607 -3.4607 -3.2194 -3.2194 -3.0650 -3.0650 -2.8507 -2.8507 -2.6942 -2.6942 -2.6908 -2.6908 -2.3164 -2.3164 -2.2680 -2.2680 -2.1883 -2.1883 -2.1019 -2.1019 -1.8623 -1.8623 -1.7199 -1.7199 -1.6378 -1.6378 -1.6052 -1.6052 -1.5771 -1.5771 -1.4754 -1.4754 -0.8494 -0.8494 -0.7994 -0.7994 -0.7737 -0.7737 -0.7559 -0.7559 -0.6104 -0.6104 -0.5793 -0.5793 8.9456 8.9456 10.2855 10.2855 11.4951 11.4951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9944 0.9944 0.8177 0.8177 0.4049 0.4049 0.1557 0.1557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2412 0.6972 ( 6605 PWs) bands (ev): -22.3975 -22.3975 -22.2957 -22.2957 -21.7604 -21.7604 -21.7053 -21.7053 -21.2622 -21.2622 -21.2377 -21.2377 -21.1350 -21.1350 -21.0977 -21.0977 -12.6509 -12.6509 -12.6294 -12.6294 -6.4870 -6.4870 -6.2613 -6.2613 -4.8877 -4.8877 -4.6395 -4.6395 -4.1108 -4.1108 -3.9709 -3.9709 -3.6070 -3.6070 -3.4477 -3.4477 -3.4084 -3.4084 -3.2988 -3.2988 -3.0762 -3.0762 -2.9174 -2.9174 -2.6757 -2.6757 -2.6431 -2.6431 -2.4110 -2.4110 -2.3133 -2.3133 -2.1548 -2.1548 -2.0067 -2.0067 -1.8985 -1.8985 -1.8347 -1.8347 -1.7262 -1.7262 -1.5887 -1.5887 -1.5482 -1.5482 -1.4737 -1.4737 -0.8663 -0.8663 -0.8362 -0.8362 -0.7269 -0.7269 -0.7245 -0.7245 -0.6281 -0.6281 -0.6085 -0.6085 9.5610 9.5610 9.9327 9.9327 11.4186 11.4186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.9853 0.9853 0.0213 0.0213 0.0179 0.0179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2412 0.9877 ( 6612 PWs) bands (ev): -22.4631 -22.4631 -22.1038 -22.1038 -21.9186 -21.9186 -21.6939 -21.6939 -21.2675 -21.2675 -21.2329 -21.2329 -21.1448 -21.1448 -21.0710 -21.0710 -12.6716 -12.6716 -12.6107 -12.6107 -6.5977 -6.5977 -5.8329 -5.8329 -5.3364 -5.3364 -4.4677 -4.4677 -4.1685 -4.1685 -3.8069 -3.8069 -3.7395 -3.7395 -3.7029 -3.7029 -3.3817 -3.3817 -3.1935 -3.1935 -3.1045 -3.1045 -2.6678 -2.6678 -2.6150 -2.6150 -2.4970 -2.4970 -2.3288 -2.3288 -2.2827 -2.2827 -2.2071 -2.2071 -2.1416 -2.1416 -2.1019 -2.1019 -1.8514 -1.8514 -1.8022 -1.8022 -1.5885 -1.5885 -1.5674 -1.5674 -1.4800 -1.4800 -0.8686 -0.8686 -0.7921 -0.7921 -0.7142 -0.7142 -0.7033 -0.7033 -0.6530 -0.6530 -0.6179 -0.6179 9.2690 9.2690 11.1413 11.1413 11.2016 11.2017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.7248 0.7248 0.0085 0.0085 0.0038 0.0038 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2412 1.2782 ( 6604 PWs) bands (ev): -22.4189 -22.4189 -22.2510 -22.2510 -21.7942 -21.7942 -21.7010 -21.7010 -21.2638 -21.2638 -21.2362 -21.2362 -21.1384 -21.1384 -21.0893 -21.0893 -12.6574 -12.6574 -12.6236 -12.6236 -6.5237 -6.5237 -6.1626 -6.1626 -4.9939 -4.9939 -4.5855 -4.5855 -4.1293 -4.1293 -3.9387 -3.9387 -3.6482 -3.6482 -3.4861 -3.4861 -3.4115 -3.4115 -3.2688 -3.2688 -3.0870 -3.0870 -2.8431 -2.8431 -2.6596 -2.6596 -2.5950 -2.5950 -2.4571 -2.4571 -2.3144 -2.3144 -2.1516 -2.1516 -1.9617 -1.9617 -1.9525 -1.9525 -1.8449 -1.8449 -1.7833 -1.7833 -1.5828 -1.5828 -1.5576 -1.5576 -1.4699 -1.4699 -0.8702 -0.8702 -0.8243 -0.8243 -0.7220 -0.7220 -0.7163 -0.7163 -0.6375 -0.6375 -0.6102 -0.6102 9.4650 9.4650 10.1675 10.1675 11.3479 11.3479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.9655 0.9655 0.0150 0.0150 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2412-0.4648 ( 6609 PWs) bands (ev): -22.4585 -22.4585 -22.2779 -22.2779 -21.7401 -21.7401 -21.6547 -21.6547 -21.2552 -21.2552 -21.2455 -21.2455 -21.1388 -21.1388 -21.1148 -21.1148 -12.6578 -12.6578 -12.6186 -12.6186 -6.6114 -6.6114 -6.2737 -6.2737 -4.9142 -4.9142 -4.4853 -4.4853 -4.0790 -4.0790 -4.0124 -4.0124 -3.6805 -3.6805 -3.4845 -3.4845 -3.4204 -3.4204 -3.1820 -3.1820 -3.1222 -3.1222 -2.9216 -2.9216 -2.7066 -2.7066 -2.6997 -2.6997 -2.3080 -2.3080 -2.2270 -2.2270 -2.2196 -2.2196 -2.1272 -2.1272 -1.8473 -1.8473 -1.7396 -1.7396 -1.6209 -1.6209 -1.5965 -1.5965 -1.5611 -1.5611 -1.4851 -1.4851 -0.8565 -0.8565 -0.8145 -0.8145 -0.7693 -0.7693 -0.7486 -0.7486 -0.6086 -0.6086 -0.5875 -0.5875 9.1126 9.1126 10.1111 10.1111 11.5997 11.5997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.9315 0.9315 0.3293 0.3293 0.0972 0.0972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2412-0.1743 ( 6610 PWs) bands (ev): -22.5866 -22.5866 -22.0866 -22.0866 -21.8418 -21.8418 -21.5928 -21.5928 -21.2540 -21.2540 -21.2518 -21.2518 -21.1782 -21.1782 -21.0874 -21.0874 -12.6872 -12.6872 -12.5838 -12.5838 -6.8765 -6.8765 -5.9021 -5.9021 -5.3084 -5.3084 -4.1660 -4.1660 -4.1285 -4.1285 -3.9901 -3.9901 -3.8616 -3.8616 -3.6424 -3.6424 -3.4876 -3.4876 -3.3033 -3.3033 -2.9573 -2.9573 -2.6462 -2.6462 -2.5475 -2.5475 -2.4851 -2.4851 -2.4215 -2.4215 -2.2593 -2.2593 -2.1253 -2.1253 -2.0070 -2.0070 -1.9895 -1.9895 -1.8615 -1.8615 -1.6980 -1.6980 -1.6206 -1.6206 -1.5589 -1.5589 -1.4987 -1.4987 -0.8166 -0.8166 -0.7949 -0.7949 -0.7817 -0.7817 -0.7024 -0.7024 -0.6225 -0.6225 -0.5611 -0.5611 8.4760 8.4760 11.0951 11.0951 11.2012 11.2012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9410 0.9410 0.7638 0.7638 0.5512 0.5512 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2412 0.1162 ( 6608 PWs) bands (ev): -22.5989 -22.5989 -22.0505 -22.0505 -21.8685 -21.8685 -21.5879 -21.5879 -21.2549 -21.2549 -21.2520 -21.2520 -21.1818 -21.1818 -21.0841 -21.0841 -12.6904 -12.6904 -12.5801 -12.5801 -6.9014 -6.9014 -5.8281 -5.8281 -5.3821 -5.3821 -4.1734 -4.1734 -4.0942 -4.0942 -4.0217 -4.0217 -3.8312 -3.8312 -3.6830 -3.6830 -3.4926 -3.4926 -3.3126 -3.3126 -2.9526 -2.9526 -2.6304 -2.6304 -2.5529 -2.5529 -2.3992 -2.3992 -2.3721 -2.3721 -2.2537 -2.2537 -2.1211 -2.1211 -2.0461 -2.0461 -2.0272 -2.0272 -1.8846 -1.8846 -1.7058 -1.7058 -1.6185 -1.6185 -1.5540 -1.5540 -1.5101 -1.5101 -0.8206 -0.8206 -0.7907 -0.7907 -0.7784 -0.7784 -0.6881 -0.6881 -0.6255 -0.6255 -0.5600 -0.5600 8.4146 8.4146 11.1590 11.1590 11.3225 11.3225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9553 0.9553 0.7038 0.7038 0.4892 0.4892 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0076 0.6100 ( 6600 PWs) bands (ev): -22.4364 -22.4364 -22.2065 -22.2065 -21.8297 -21.8297 -21.6979 -21.6979 -21.2652 -21.2652 -21.2349 -21.2349 -21.1410 -21.1410 -21.0822 -21.0822 -12.6629 -12.6629 -12.6186 -12.6186 -6.5532 -6.5532 -6.0633 -6.0633 -5.0986 -5.0986 -4.5401 -4.5401 -4.1446 -4.1446 -3.9046 -3.9046 -3.6858 -3.6858 -3.5489 -3.5489 -3.3971 -3.3971 -3.2414 -3.2414 -3.0933 -3.0933 -2.7732 -2.7732 -2.6432 -2.6432 -2.5317 -2.5317 -2.4944 -2.4944 -2.3158 -2.3158 -2.1481 -2.1481 -2.0145 -2.0145 -1.9322 -1.9322 -1.8756 -1.8756 -1.8146 -1.8146 -1.5778 -1.5778 -1.5660 -1.5660 -1.4708 -1.4708 -0.8717 -0.8717 -0.8125 -0.8125 -0.7187 -0.7187 -0.7096 -0.7096 -0.6448 -0.6448 -0.6127 -0.6127 9.3873 9.3873 10.4106 10.4106 11.2902 11.2902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.9218 0.9218 0.0118 0.0118 0.0061 0.0061 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0076 0.9005 ( 6613 PWs) bands (ev): -22.2906 -22.2906 -22.2067 -22.2067 -21.8940 -21.8940 -21.8379 -21.8379 -21.2556 -21.2556 -21.2389 -21.2389 -21.0955 -21.0955 -21.0893 -21.0893 -12.6510 -12.6510 -12.6402 -12.6402 -6.1618 -6.1618 -6.0121 -6.0121 -5.1270 -5.1270 -4.9257 -4.9257 -3.9693 -3.9693 -3.9522 -3.9522 -3.7162 -3.7162 -3.6195 -3.6195 -3.4064 -3.4064 -3.3018 -3.3018 -2.9136 -2.9136 -2.8755 -2.8755 -2.5287 -2.5287 -2.4840 -2.4840 -2.4612 -2.4612 -2.3124 -2.3124 -2.1884 -2.1884 -2.0963 -2.0963 -1.9319 -1.9319 -1.8605 -1.8605 -1.8433 -1.8433 -1.8256 -1.8256 -1.4818 -1.4818 -1.4486 -1.4486 -0.9500 -0.9500 -0.9446 -0.9446 -0.6746 -0.6746 -0.6635 -0.6635 -0.6336 -0.6336 -0.6312 -0.6312 10.0434 10.0434 10.6155 10.6155 11.7360 11.7361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0076 1.1910 ( 6604 PWs) bands (ev): -22.2808 -22.2808 -22.2489 -22.2489 -21.8558 -21.8558 -21.8367 -21.8367 -21.2568 -21.2568 -21.2382 -21.2382 -21.1009 -21.1009 -21.0886 -21.0886 -12.6470 -12.6470 -12.6430 -12.6430 -6.1510 -6.1510 -6.1109 -6.1109 -5.0231 -5.0231 -4.9478 -4.9478 -3.9974 -3.9974 -3.9613 -3.9613 -3.6542 -3.6542 -3.6147 -3.6147 -3.3836 -3.3836 -3.3442 -3.3442 -2.9453 -2.9453 -2.8692 -2.8692 -2.5074 -2.5074 -2.4886 -2.4886 -2.4662 -2.4662 -2.3952 -2.3952 -2.1270 -2.1270 -2.0897 -2.0897 -1.8951 -1.8951 -1.8707 -1.8707 -1.8344 -1.8344 -1.8277 -1.8277 -1.4787 -1.4787 -1.4625 -1.4625 -0.9399 -0.9399 -0.9269 -0.9269 -0.6710 -0.6710 -0.6654 -0.6654 -0.6399 -0.6399 -0.6354 -0.6354 10.0852 10.0852 10.3603 10.3603 11.9020 11.9021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0076 1.4815 ( 6604 PWs) bands (ev): -22.4802 -22.4802 -22.1806 -22.1806 -21.8284 -21.8284 -21.6643 -21.6643 -21.2678 -21.2678 -21.2351 -21.2351 -21.1538 -21.1538 -21.0795 -21.0795 -12.6692 -12.6692 -12.6095 -12.6095 -6.6557 -6.6557 -6.0305 -6.0305 -5.1457 -5.1457 -4.4229 -4.4229 -4.1726 -4.1726 -3.8864 -3.8864 -3.7631 -3.7631 -3.5539 -3.5539 -3.3621 -3.3621 -3.1880 -3.1880 -3.1289 -3.1289 -2.7325 -2.7325 -2.6662 -2.6662 -2.5410 -2.5410 -2.5003 -2.5003 -2.2627 -2.2627 -2.2076 -2.2076 -2.0037 -2.0037 -1.9494 -1.9494 -1.8630 -1.8630 -1.7727 -1.7727 -1.6031 -1.6031 -1.5339 -1.5339 -1.4683 -1.4683 -0.8497 -0.8497 -0.7820 -0.7820 -0.7382 -0.7382 -0.7279 -0.7279 -0.6445 -0.6445 -0.5998 -0.5998 9.1695 9.1695 10.5288 10.5288 11.1395 11.1395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.5564 0.5564 0.0478 0.0478 0.0230 0.0230 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0076-0.2614 ( 6601 PWs) bands (ev): -22.6475 -22.6475 -22.0298 -22.0298 -21.8395 -21.8395 -21.5506 -21.5506 -21.2802 -21.2802 -21.2664 -21.2664 -21.1946 -21.1946 -21.0621 -21.0621 -12.6986 -12.6986 -12.5658 -12.5658 -7.0431 -7.0431 -5.8178 -5.8178 -5.3862 -5.3862 -4.2683 -4.2683 -4.1351 -4.1351 -3.9443 -3.9443 -3.7920 -3.7920 -3.6216 -3.6216 -3.3854 -3.3854 -3.2557 -3.2557 -2.7738 -2.7738 -2.7034 -2.7034 -2.6035 -2.6035 -2.5395 -2.5395 -2.5191 -2.5191 -2.3170 -2.3170 -2.0414 -2.0414 -2.0133 -2.0133 -1.9599 -1.9599 -1.8844 -1.8844 -1.8175 -1.8175 -1.5804 -1.5804 -1.4541 -1.4541 -1.4359 -1.4359 -0.8725 -0.8725 -0.8298 -0.8298 -0.7366 -0.7366 -0.6464 -0.6464 -0.6164 -0.6164 -0.5437 -0.5437 8.3308 8.3308 10.5689 10.5689 11.3081 11.3081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9768 0.9768 0.0425 0.0425 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0076 0.0290 ( 6605 PWs) bands (ev): -22.6992 -22.6992 -21.9257 -21.9257 -21.8857 -21.8857 -21.5210 -21.5210 -21.2970 -21.2970 -21.2847 -21.2847 -21.1968 -21.1968 -21.0536 -21.0536 -12.7094 -12.7094 -12.5494 -12.5494 -7.1617 -7.1617 -5.6429 -5.6429 -5.5524 -5.5524 -4.2961 -4.2961 -4.2654 -4.2654 -3.7807 -3.7807 -3.7398 -3.7398 -3.6953 -3.6953 -3.4289 -3.4289 -3.2617 -3.2617 -2.7065 -2.7065 -2.6675 -2.6675 -2.6199 -2.6199 -2.5843 -2.5843 -2.3321 -2.3321 -2.1994 -2.1994 -2.0896 -2.0896 -2.0514 -2.0514 -2.0292 -2.0292 -1.8762 -1.8762 -1.8338 -1.8338 -1.5341 -1.5341 -1.4487 -1.4487 -1.4249 -1.4249 -0.9292 -0.9292 -0.8731 -0.8731 -0.6856 -0.6856 -0.6559 -0.6559 -0.5569 -0.5569 -0.5267 -0.5267 8.0650 8.0650 10.3919 10.3919 12.0949 12.0950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0010 0.0010 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0076 0.3195 ( 6611 PWs) bands (ev): -22.6223 -22.6223 -22.0609 -22.0609 -21.8336 -21.8336 -21.5661 -21.5661 -21.2781 -21.2781 -21.2556 -21.2556 -21.1916 -21.1916 -21.0657 -21.0657 -12.6937 -12.6937 -12.5733 -12.5733 -6.9851 -6.9851 -5.8648 -5.8648 -5.3395 -5.3395 -4.2549 -4.2549 -4.0776 -4.0776 -4.0169 -4.0169 -3.8091 -3.8091 -3.5992 -3.5992 -3.3696 -3.3696 -3.2467 -3.2467 -2.8540 -2.8540 -2.7093 -2.7093 -2.5916 -2.5916 -2.5531 -2.5531 -2.4776 -2.4776 -2.3788 -2.3788 -2.0575 -2.0575 -2.0097 -2.0097 -1.9606 -1.9606 -1.8746 -1.8746 -1.7840 -1.7840 -1.6047 -1.6047 -1.4603 -1.4603 -1.4406 -1.4406 -0.8490 -0.8490 -0.8112 -0.8112 -0.7568 -0.7568 -0.6460 -0.6460 -0.6419 -0.6419 -0.5526 -0.5526 8.4589 8.4589 10.6548 10.6548 11.1298 11.1298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9148 0.9148 0.1644 0.1644 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2259 0.8134 ( 6603 PWs) bands (ev): -22.2935 -22.2935 -22.1675 -22.1675 -21.9361 -21.9361 -21.8379 -21.8379 -21.2738 -21.2738 -21.2146 -21.2146 -21.1233 -21.1233 -21.0633 -21.0633 -12.6549 -12.6549 -12.6370 -12.6370 -6.2126 -6.2126 -5.8639 -5.8639 -5.2318 -5.2318 -4.9154 -4.9154 -4.0984 -4.0984 -3.8495 -3.8495 -3.6427 -3.6427 -3.6090 -3.6090 -3.4023 -3.4023 -3.2353 -3.2353 -3.1487 -3.1487 -2.6487 -2.6487 -2.5442 -2.5442 -2.4577 -2.4577 -2.3650 -2.3650 -2.3105 -2.3105 -2.2453 -2.2453 -2.2063 -2.2063 -2.1139 -2.1139 -1.9428 -1.9428 -1.7608 -1.7608 -1.7546 -1.7546 -1.4907 -1.4907 -1.4468 -1.4468 -0.9711 -0.9711 -0.8868 -0.8868 -0.6845 -0.6845 -0.6670 -0.6670 -0.6407 -0.6407 -0.6101 -0.6101 10.2551 10.2551 10.8524 10.8524 11.1573 11.1573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0010 0.0010 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2259 1.1039 ( 6611 PWs) bands (ev): -22.2092 -22.2092 -22.1864 -22.1864 -21.9404 -21.9404 -21.9155 -21.9155 -21.2712 -21.2712 -21.2161 -21.2161 -21.1116 -21.1116 -21.0642 -21.0642 -12.6497 -12.6497 -12.6453 -12.6453 -6.0156 -6.0156 -5.8771 -5.8771 -5.1948 -5.1948 -5.1250 -5.1250 -4.0176 -4.0176 -3.8644 -3.8644 -3.7369 -3.7369 -3.6513 -3.6513 -3.2883 -3.2883 -3.2530 -3.2530 -3.1557 -3.1557 -2.6683 -2.6683 -2.5231 -2.5231 -2.5010 -2.5010 -2.3128 -2.3128 -2.2881 -2.2881 -2.2059 -2.2059 -2.1995 -2.1995 -2.1854 -2.1854 -1.9114 -1.9114 -1.8443 -1.8443 -1.7533 -1.7533 -1.4966 -1.4966 -1.3869 -1.3869 -1.0251 -1.0251 -0.9411 -0.9411 -0.6816 -0.6816 -0.6796 -0.6796 -0.6229 -0.6229 -0.5916 -0.5916 10.7479 10.7479 10.7725 10.7725 11.0972 11.0972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2259 1.3944 ( 6599 PWs) bands (ev): -22.4384 -22.4384 -22.1140 -22.1140 -21.9242 -21.9242 -21.7125 -21.7125 -21.2806 -21.2806 -21.2123 -21.2123 -21.1561 -21.1561 -21.0599 -21.0599 -12.6690 -12.6690 -12.6148 -12.6148 -6.5593 -6.5593 -5.8216 -5.8216 -5.3252 -5.3252 -4.5328 -4.5328 -4.2056 -4.2056 -3.8114 -3.8114 -3.6830 -3.6830 -3.6239 -3.6239 -3.3660 -3.3660 -3.1731 -3.1731 -3.1339 -3.1339 -2.6356 -2.6356 -2.5878 -2.5878 -2.5138 -2.5138 -2.3503 -2.3503 -2.3055 -2.3055 -2.2497 -2.2497 -2.2074 -2.2074 -2.1523 -2.1523 -1.8914 -1.8914 -1.7672 -1.7672 -1.5795 -1.5795 -1.5683 -1.5683 -1.4693 -1.4693 -0.8679 -0.8679 -0.7775 -0.7775 -0.6998 -0.6998 -0.6959 -0.6959 -0.6579 -0.6579 -0.6292 -0.6292 9.5340 9.5340 10.9947 10.9947 11.0859 11.0859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.4737 0.4737 0.0030 0.0030 0.0022 0.0022 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2259 1.6848 ( 6592 PWs) bands (ev): -22.6366 -22.6366 -21.9841 -21.9841 -21.8988 -21.8988 -21.5610 -21.5610 -21.2947 -21.2947 -21.2608 -21.2608 -21.1895 -21.1895 -21.0474 -21.0474 -12.6981 -12.6981 -12.5677 -12.5677 -7.0324 -7.0324 -5.6978 -5.6978 -5.4974 -5.4974 -4.3134 -4.3134 -4.1194 -4.1194 -3.9674 -3.9674 -3.7291 -3.7291 -3.6307 -3.6307 -3.2598 -3.2598 -3.1173 -3.1173 -2.8741 -2.8741 -2.7734 -2.7734 -2.7344 -2.7344 -2.5632 -2.5632 -2.3294 -2.3294 -2.2643 -2.2643 -2.2158 -2.2158 -2.1188 -2.1188 -2.0429 -2.0429 -1.8533 -1.8533 -1.7865 -1.7865 -1.6022 -1.6022 -1.4045 -1.4045 -1.3779 -1.3779 -0.8656 -0.8656 -0.8069 -0.8069 -0.7419 -0.7419 -0.6902 -0.6902 -0.6096 -0.6096 -0.5610 -0.5610 8.5760 8.5760 10.2593 10.2593 11.7390 11.7392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.8863 0.8863 0.0617 0.0617 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2259-0.0581 ( 6578 PWs) bands (ev): -22.7276 -22.7276 -21.8864 -21.8864 -21.8832 -21.8832 -21.5023 -21.5023 -21.3340 -21.3340 -21.3030 -21.3030 -21.1858 -21.1858 -21.0359 -21.0359 -12.7151 -12.7151 -12.5394 -12.5394 -7.2478 -7.2478 -5.5975 -5.5975 -5.5856 -5.5856 -4.3522 -4.3522 -4.3385 -4.3385 -3.6894 -3.6894 -3.6846 -3.6846 -3.6576 -3.6576 -3.3593 -3.3593 -3.0964 -3.0964 -2.8337 -2.8337 -2.8064 -2.8064 -2.7610 -2.7610 -2.4279 -2.4279 -2.3707 -2.3707 -2.2448 -2.2448 -2.1900 -2.1900 -2.0226 -2.0226 -1.9967 -1.9967 -1.8228 -1.8228 -1.7835 -1.7835 -1.5003 -1.5003 -1.3415 -1.3415 -1.3193 -1.3193 -1.0254 -1.0254 -0.9106 -0.9106 -0.6977 -0.6977 -0.6956 -0.6956 -0.5353 -0.5353 -0.5169 -0.5169 8.1247 8.1247 9.9237 9.9237 12.5382 12.5386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0026 0.0026 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2259 0.2324 ( 6593 PWs) bands (ev): -22.6879 -22.6879 -21.9336 -21.9336 -21.8904 -21.8904 -21.5268 -21.5268 -21.2993 -21.2993 -21.2974 -21.2974 -21.1879 -21.1879 -21.0415 -21.0415 -12.7074 -12.7074 -12.5523 -12.5523 -7.1541 -7.1541 -5.6451 -5.6451 -5.5478 -5.5478 -4.3360 -4.3360 -4.2401 -4.2401 -3.8087 -3.8087 -3.7037 -3.7037 -3.6507 -3.6507 -3.3099 -3.3099 -3.1091 -3.1091 -2.7923 -2.7923 -2.7710 -2.7710 -2.6897 -2.6897 -2.6853 -2.6853 -2.3543 -2.3543 -2.2392 -2.2392 -2.1049 -2.1049 -2.0565 -2.0565 -2.0171 -2.0171 -1.9101 -1.9101 -1.7914 -1.7914 -1.5411 -1.5411 -1.3715 -1.3715 -1.3447 -1.3447 -0.9421 -0.9421 -0.8596 -0.8596 -0.7157 -0.7157 -0.6934 -0.6934 -0.5660 -0.5660 -0.5388 -0.5388 8.3230 8.3230 10.0702 10.0702 12.0737 12.0740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.0095 0.0095 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2259 0.5229 ( 6609 PWs) bands (ev): -22.5276 -22.5276 -22.0655 -22.0655 -21.9141 -21.9141 -21.6409 -21.6409 -21.2863 -21.2863 -21.2173 -21.2173 -21.1804 -21.1804 -21.0558 -21.0558 -12.6807 -12.6807 -12.5960 -12.5960 -6.7728 -6.7728 -5.7782 -5.7782 -5.3976 -5.3976 -4.2867 -4.2867 -4.2586 -4.2586 -3.8734 -3.8734 -3.7762 -3.7762 -3.6180 -3.6180 -3.2305 -3.2305 -3.1284 -3.1284 -3.1254 -3.1254 -2.6974 -2.6974 -2.6607 -2.6607 -2.4231 -2.4231 -2.3483 -2.3483 -2.2925 -2.2925 -2.2770 -2.2770 -2.2302 -2.2302 -2.1557 -2.1557 -1.7755 -1.7755 -1.7576 -1.7576 -1.6802 -1.6802 -1.4763 -1.4763 -1.4439 -1.4439 -0.8076 -0.8076 -0.7600 -0.7600 -0.7268 -0.7268 -0.7004 -0.7004 -0.6805 -0.6805 -0.6013 -0.6013 9.1044 9.1044 10.6615 10.6615 11.3110 11.3110 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8918 0.8918 0.1991 0.1991 0.0212 0.0212 0.0031 0.0031 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7082 0.0000 ( 6622 PWs) bands (ev): -22.3017 -22.3017 -22.1579 -22.1579 -21.9359 -21.9359 -21.8395 -21.8395 -21.2730 -21.2730 -21.2092 -21.2092 -21.1173 -21.1173 -21.0756 -21.0756 -12.6539 -12.6539 -12.6383 -12.6383 -6.1430 -6.1430 -5.9361 -5.9361 -5.2348 -5.2348 -4.9015 -4.9015 -3.9837 -3.9837 -3.9171 -3.9171 -3.7724 -3.7724 -3.5024 -3.5024 -3.4849 -3.4849 -3.3860 -3.3860 -2.9461 -2.9461 -2.7302 -2.7302 -2.5644 -2.5644 -2.5499 -2.5499 -2.4569 -2.4569 -2.2593 -2.2593 -2.1121 -2.1121 -2.0808 -2.0808 -1.9916 -1.9916 -1.8905 -1.8905 -1.8570 -1.8570 -1.7898 -1.7898 -1.4961 -1.4961 -1.4073 -1.4073 -1.0129 -1.0129 -0.9537 -0.9537 -0.6696 -0.6696 -0.6603 -0.6603 -0.6448 -0.6448 -0.6183 -0.6183 9.8971 9.8971 11.1222 11.1223 11.5736 11.5736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7082 0.2905 ( 6590 PWs) bands (ev): -22.3401 -22.3401 -22.2531 -22.2531 -21.8338 -21.8338 -21.7733 -21.7733 -21.2792 -21.2792 -21.2045 -21.2045 -21.1459 -21.1459 -21.0713 -21.0713 -12.6518 -12.6518 -12.6346 -12.6346 -6.3550 -6.3550 -6.0946 -6.0946 -5.0088 -5.0088 -4.7884 -4.7884 -4.1487 -4.1487 -3.8841 -3.8841 -3.5383 -3.5383 -3.4931 -3.4931 -3.4736 -3.4736 -3.3347 -3.3347 -3.1139 -3.1139 -2.7053 -2.7053 -2.6192 -2.6192 -2.4960 -2.4960 -2.4765 -2.4765 -2.4274 -2.4274 -2.1324 -2.1324 -2.0203 -2.0203 -1.9762 -1.9762 -1.9263 -1.9263 -1.8016 -1.8016 -1.6546 -1.6546 -1.5291 -1.5291 -1.4705 -1.4705 -0.9103 -0.9103 -0.8508 -0.8508 -0.6813 -0.6813 -0.6705 -0.6705 -0.6593 -0.6593 -0.6330 -0.6330 10.0553 10.0553 10.1082 10.1082 11.2518 11.2518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9949 0.9949 0.0008 0.0008 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7082 0.5810 ( 6591 PWs) bands (ev): -22.5559 -22.5559 -22.1252 -22.1252 -21.8284 -21.8284 -21.6077 -21.6077 -21.2930 -21.2930 -21.2206 -21.2206 -21.1939 -21.1939 -21.0564 -21.0564 -12.6818 -12.6818 -12.5906 -12.5906 -6.8587 -6.8587 -5.9427 -5.9427 -5.2404 -5.2404 -4.2844 -4.2844 -4.2106 -4.2106 -3.9215 -3.9215 -3.8045 -3.8045 -3.5008 -3.5008 -3.1911 -3.1911 -3.0925 -3.0925 -3.0571 -3.0571 -2.8023 -2.8023 -2.6428 -2.6428 -2.6279 -2.6279 -2.5060 -2.5060 -2.4715 -2.4715 -2.1636 -2.1636 -2.0015 -2.0015 -1.9745 -1.9745 -1.8250 -1.8250 -1.7761 -1.7761 -1.6829 -1.6829 -1.4291 -1.4291 -1.3895 -1.3895 -0.7913 -0.7913 -0.7863 -0.7863 -0.7645 -0.7645 -0.6838 -0.6838 -0.6754 -0.6754 -0.5805 -0.5805 9.0390 9.0390 10.4184 10.4184 10.7085 10.7085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6326 0.6326 0.2569 0.2569 0.0009 0.0009 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7082 0.8715 ( 6588 PWs) bands (ev): -22.6806 -22.6806 -21.9722 -21.9722 -21.8589 -21.8589 -21.5297 -21.5297 -21.3041 -21.3041 -21.2959 -21.2959 -21.1854 -21.1854 -21.0386 -21.0386 -12.7057 -12.7057 -12.5545 -12.5545 -7.1453 -7.1453 -5.7190 -5.7190 -5.4741 -5.4741 -4.3474 -4.3474 -4.2200 -4.2200 -3.8326 -3.8326 -3.7139 -3.7139 -3.6007 -3.6007 -3.2612 -3.2612 -2.9808 -2.9808 -2.9028 -2.9028 -2.7833 -2.7833 -2.7430 -2.7430 -2.6913 -2.6913 -2.4855 -2.4855 -2.1972 -2.1972 -2.1207 -2.1207 -2.0286 -2.0286 -1.9815 -1.9815 -1.9255 -1.9255 -1.8041 -1.8041 -1.5450 -1.5450 -1.3501 -1.3501 -1.3086 -1.3086 -0.9373 -0.9373 -0.8553 -0.8553 -0.7359 -0.7359 -0.6991 -0.6991 -0.5748 -0.5748 -0.5416 -0.5416 8.4531 8.4531 9.9472 9.9472 11.6237 11.6237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.0405 0.0405 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4747 0.2033 ( 6608 PWs) bands (ev): -22.4410 -22.4410 -22.2021 -22.2021 -21.8290 -21.8290 -21.6986 -21.6986 -21.2649 -21.2649 -21.2239 -21.2239 -21.1178 -21.1178 -21.1168 -21.1168 -12.6629 -12.6629 -12.6190 -12.6190 -6.5181 -6.5181 -6.0899 -6.0899 -5.1038 -5.1038 -4.5322 -4.5322 -4.0064 -4.0064 -4.0008 -4.0008 -3.6945 -3.6945 -3.6164 -3.6164 -3.5210 -3.5210 -3.2498 -3.2498 -3.0864 -3.0864 -2.8338 -2.8338 -2.6100 -2.6100 -2.4498 -2.4498 -2.4420 -2.4420 -2.2964 -2.2964 -2.0639 -2.0639 -1.9913 -1.9913 -1.9534 -1.9534 -1.8329 -1.8329 -1.7827 -1.7827 -1.6700 -1.6700 -1.5224 -1.5224 -1.4790 -1.4790 -0.9005 -0.9005 -0.8726 -0.8726 -0.7246 -0.7246 -0.7111 -0.7111 -0.6244 -0.6244 -0.6101 -0.6101 9.1395 9.1395 10.6452 10.6452 11.8584 11.8585 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9990 0.9990 0.0181 0.0181 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4747 0.4938 ( 6611 PWs) bands (ev): -22.4170 -22.4170 -22.3164 -22.3164 -21.7282 -21.7282 -21.6761 -21.6761 -21.2764 -21.2764 -21.2178 -21.2178 -21.1622 -21.1622 -21.0928 -21.0928 -12.6503 -12.6503 -12.6270 -12.6270 -6.5625 -6.5625 -6.3107 -6.3107 -4.8340 -4.8340 -4.5858 -4.5858 -4.1675 -4.1675 -3.9303 -3.9303 -3.6446 -3.6446 -3.3892 -3.3892 -3.3020 -3.3020 -3.2670 -3.2670 -3.1184 -3.1184 -2.9644 -2.9644 -2.7637 -2.7637 -2.6918 -2.6918 -2.4200 -2.4200 -2.2665 -2.2665 -2.2298 -2.2298 -2.0092 -2.0092 -1.8263 -1.8263 -1.7770 -1.7770 -1.7328 -1.7328 -1.6183 -1.6183 -1.4981 -1.4981 -1.4547 -1.4547 -0.8428 -0.8428 -0.8119 -0.8119 -0.7609 -0.7609 -0.7373 -0.7373 -0.6230 -0.6230 -0.5944 -0.5944 9.5947 9.5947 9.7298 9.7298 11.0495 11.0495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9909 0.9909 0.9185 0.9185 0.2096 0.2096 0.0449 0.0449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4747 0.7843 ( 6596 PWs) bands (ev): -22.5650 -22.5650 -22.1288 -22.1288 -21.8163 -21.8163 -21.5998 -21.5998 -21.2884 -21.2884 -21.2313 -21.2313 -21.1890 -21.1890 -21.0612 -21.0612 -12.6827 -12.6827 -12.5888 -12.5888 -6.8745 -6.8745 -5.9636 -5.9636 -5.2260 -5.2260 -4.2710 -4.2710 -4.1871 -4.1871 -3.9385 -3.9385 -3.8183 -3.8183 -3.5056 -3.5056 -3.2405 -3.2405 -3.1342 -3.1342 -3.0154 -3.0154 -2.7857 -2.7857 -2.6512 -2.6512 -2.6157 -2.6157 -2.5103 -2.5103 -2.4633 -2.4633 -2.1280 -2.1280 -1.9686 -1.9686 -1.9454 -1.9454 -1.8690 -1.8690 -1.7634 -1.7634 -1.6640 -1.6640 -1.4332 -1.4332 -1.4008 -1.4008 -0.7986 -0.7986 -0.7915 -0.7915 -0.7761 -0.7761 -0.6840 -0.6840 -0.6622 -0.6622 -0.5740 -0.5740 8.9135 8.9135 10.5192 10.5192 10.6996 10.6996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8095 0.8095 0.7154 0.7154 0.4471 0.4471 0.0009 0.0009 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4747 1.0748 ( 6590 PWs) bands (ev): -22.6017 -22.6017 -22.0245 -22.0245 -21.8925 -21.8925 -21.5847 -21.5847 -21.2918 -21.2918 -21.2419 -21.2419 -21.1894 -21.1894 -21.0511 -21.0511 -12.6919 -12.6919 -12.5775 -12.5775 -6.9503 -6.9503 -5.7525 -5.7525 -5.4397 -5.4397 -4.2965 -4.2965 -4.0800 -4.0800 -4.0301 -4.0301 -3.7524 -3.7524 -3.6122 -3.6122 -3.2369 -3.2369 -3.1212 -3.1212 -2.9702 -2.9702 -2.7610 -2.7610 -2.7016 -2.7016 -2.4907 -2.4907 -2.3853 -2.3853 -2.3182 -2.3182 -2.2018 -2.2018 -2.1420 -2.1420 -2.0713 -2.0713 -1.8063 -1.8063 -1.7783 -1.7783 -1.6452 -1.6452 -1.4233 -1.4233 -1.4003 -1.4003 -0.8258 -0.8258 -0.7798 -0.7798 -0.7615 -0.7615 -0.6861 -0.6861 -0.6409 -0.6409 -0.5730 -0.5730 8.7455 8.7455 10.3876 10.3876 11.3970 11.3971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9689 0.9689 0.5163 0.5163 0.2169 0.2169 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4747-0.6681 ( 6597 PWs) bands (ev): -22.5175 -22.5175 -22.2074 -22.2074 -21.7723 -21.7723 -21.6216 -21.6216 -21.2842 -21.2842 -21.2219 -21.2219 -21.1845 -21.1845 -21.0729 -21.0729 -12.6714 -12.6714 -12.6023 -12.6023 -6.7757 -6.7757 -6.1140 -6.1140 -5.0661 -5.0661 -4.3224 -4.3224 -4.2373 -4.2373 -3.8685 -3.8685 -3.8231 -3.8231 -3.4142 -3.4142 -3.2648 -3.2648 -3.1466 -3.1466 -3.0880 -3.0880 -2.8020 -2.8020 -2.7968 -2.7968 -2.6428 -2.6428 -2.5145 -2.5145 -2.4137 -2.4137 -2.1386 -2.1386 -1.9718 -1.9718 -1.8792 -1.8792 -1.7930 -1.7930 -1.7490 -1.7490 -1.6921 -1.6921 -1.4448 -1.4448 -1.4149 -1.4149 -0.8133 -0.8133 -0.7744 -0.7744 -0.7725 -0.7725 -0.7303 -0.7303 -0.6440 -0.6440 -0.5795 -0.5795 9.1309 9.1309 10.2751 10.2751 10.6889 10.6889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9260 0.9260 0.4164 0.4164 0.3844 0.3844 0.0273 0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4747-0.3776 ( 6608 PWs) bands (ev): -22.3767 -22.3767 -22.3351 -22.3351 -21.7288 -21.7288 -21.7113 -21.7113 -21.2711 -21.2711 -21.2199 -21.2199 -21.1425 -21.1425 -21.1046 -21.1046 -12.6434 -12.6434 -12.6361 -12.6361 -6.4136 -6.4136 -6.3849 -6.3849 -4.7878 -4.7878 -4.6946 -4.6946 -4.1084 -4.1084 -3.9662 -3.9662 -3.5753 -3.5753 -3.5071 -3.5071 -3.4072 -3.4072 -3.2661 -3.2661 -3.0364 -3.0364 -3.0286 -3.0286 -2.6778 -2.6778 -2.6665 -2.6665 -2.3600 -2.3600 -2.3238 -2.3238 -2.1588 -2.1588 -1.9969 -1.9969 -1.8599 -1.8599 -1.8151 -1.8151 -1.7112 -1.7112 -1.5900 -1.5900 -1.5502 -1.5502 -1.4687 -1.4687 -0.8589 -0.8589 -0.8575 -0.8575 -0.7463 -0.7463 -0.7227 -0.7227 -0.6149 -0.6149 -0.6067 -0.6067 9.4408 9.4408 9.9806 9.9806 11.3482 11.3482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.9969 0.9969 0.0834 0.0834 0.0157 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4747-0.0871 ( 6610 PWs) bands (ev): -22.4633 -22.4633 -22.1225 -22.1225 -21.8969 -21.8969 -21.6953 -21.6953 -21.2625 -21.2625 -21.2255 -21.2255 -21.1209 -21.1209 -21.1086 -21.1086 -12.6700 -12.6700 -12.6126 -12.6126 -6.5530 -6.5530 -5.9131 -5.9131 -5.2863 -5.2863 -4.4714 -4.4714 -4.0205 -4.0205 -3.9194 -3.9194 -3.7624 -3.7624 -3.7297 -3.7297 -3.5238 -3.5238 -3.2496 -3.2496 -3.1049 -3.1049 -2.7196 -2.7196 -2.5590 -2.5590 -2.4842 -2.4842 -2.3079 -2.3079 -2.2592 -2.2592 -2.1475 -2.1475 -1.9805 -1.9805 -1.9427 -1.9427 -1.9129 -1.9129 -1.8365 -1.8365 -1.6448 -1.6448 -1.5341 -1.5341 -1.4837 -1.4837 -0.9095 -0.9095 -0.8776 -0.8776 -0.7174 -0.7174 -0.7069 -0.7069 -0.6319 -0.6319 -0.6095 -0.6095 9.0360 9.0360 11.1191 11.1191 11.8893 11.8893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9993 0.9993 0.0107 0.0107 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.7789 ev ! total energy = -440.35550406 Ry Harris-Foulkes estimate = -440.35550406 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -267.12566039 Ry hartree contribution = 170.39357239 Ry xc contribution = -92.24413915 Ry ewald contribution = -251.37798173 Ry smearing contrib. (-TS) = -0.00129518 Ry convergence has been achieved in 15 iterations Writing output data file AlNF4.save init_run : 9.65s CPU 9.85s WALL ( 1 calls) electrons : 377.44s CPU 380.83s WALL ( 1 calls) Called by init_run: wfcinit : 9.24s CPU 9.36s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 311.92s CPU 314.72s WALL ( 15 calls) sum_band : 64.10s CPU 64.62s WALL ( 15 calls) v_of_rho : 0.20s CPU 0.20s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.18s CPU 0.19s WALL ( 16 calls) newd : 1.04s CPU 1.07s WALL ( 16 calls) mix_rho : 0.12s CPU 0.12s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.05s CPU 1.08s WALL ( 2542 calls) cegterg : 302.66s CPU 304.96s WALL ( 1230 calls) Called by sum_band: sum_band:bec : 4.48s CPU 4.48s WALL ( 1230 calls) addusdens : 0.82s CPU 0.83s WALL ( 15 calls) Called by *egterg: h_psi : 240.20s CPU 242.14s WALL ( 3770 calls) s_psi : 12.58s CPU 12.53s WALL ( 3770 calls) g_psi : 0.32s CPU 0.30s WALL ( 2458 calls) cdiaghg : 33.34s CPU 33.76s WALL ( 3688 calls) cegterg:over : 7.76s CPU 7.70s WALL ( 2458 calls) cegterg:upda : 5.16s CPU 5.18s WALL ( 2458 calls) cegterg:last : 2.68s CPU 2.76s WALL ( 1230 calls) cdiaghg:chol : 1.96s CPU 2.02s WALL ( 3688 calls) cdiaghg:inve : 1.19s CPU 1.21s WALL ( 3688 calls) cdiaghg:para : 2.22s CPU 2.37s WALL ( 7376 calls) Called by h_psi: h_psi:vloc : 217.93s CPU 219.83s WALL ( 3770 calls) h_psi:vnl : 21.68s CPU 21.69s WALL ( 3770 calls) add_vuspsi : 10.93s CPU 10.86s WALL ( 3770 calls) General routines calbec : 15.38s CPU 15.53s WALL ( 5000 calls) fft : 0.36s CPU 0.37s WALL ( 480 calls) ffts : 0.04s CPU 0.05s WALL ( 124 calls) fftw : 247.82s CPU 249.92s WALL ( 1166844 calls) interpolate : 0.14s CPU 0.15s WALL ( 124 calls) Parallel routines fft_scatter : 79.28s CPU 79.54s WALL ( 1167448 calls) PWSCF : 6m36.50s CPU 6m44.62s WALL This run was terminated on: 19:29:44 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=