Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:37:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 146 112 35 3689 2479 439 Max 147 113 36 3692 2503 441 Sum 5273 4067 1281 132853 89595 15847 bravais-lattice index = 14 lattice parameter (alat) = 14.8913 a.u. unit-cell volume = 926.4296 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.891266 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.847636 celldm(5)= -0.847636 celldm(6)= 0.695272 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.695272 0.718747 0.000000 ) a(3) = ( -0.847636 -0.359374 0.390339 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.967338 1.280939 ) b(2) = ( 0.000000 1.391310 1.280939 ) b(3) = ( 0.000000 0.000000 2.561878 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) O 6.00 15.99940 O( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 132 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.3202348), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.6404696), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.9607044), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -1.2809392), wk = 0.0034722 k( 6) = ( 0.0000000 0.2318850 0.2134899), wk = 0.0069444 k( 7) = ( 0.0000000 0.2318850 0.5337247), wk = 0.0069444 k( 8) = ( 0.0000000 0.2318850 0.8539595), wk = 0.0069444 k( 9) = ( 0.0000000 0.2318850 1.1741943), wk = 0.0069444 k( 10) = ( 0.0000000 0.2318850 -1.0674493), wk = 0.0069444 k( 11) = ( 0.0000000 0.2318850 -0.7472145), wk = 0.0069444 k( 12) = ( 0.0000000 0.2318850 -0.4269797), wk = 0.0069444 k( 13) = ( 0.0000000 0.2318850 -0.1067449), wk = 0.0069444 k( 14) = ( 0.0000000 0.4637700 0.4269797), wk = 0.0069444 k( 15) = ( 0.0000000 0.4637700 0.7472145), wk = 0.0069444 k( 16) = ( 0.0000000 0.4637700 1.0674493), wk = 0.0069444 k( 17) = ( 0.0000000 0.4637700 1.3876841), wk = 0.0069444 k( 18) = ( 0.0000000 0.4637700 -0.8539595), wk = 0.0069444 k( 19) = ( 0.0000000 0.4637700 -0.5337247), wk = 0.0069444 k( 20) = ( 0.0000000 0.4637700 -0.2134899), wk = 0.0069444 k( 21) = ( 0.0000000 0.4637700 0.1067449), wk = 0.0069444 k( 22) = ( 0.0000000 -0.6956550 -0.6404696), wk = 0.0069444 k( 23) = ( 0.0000000 -0.6956550 -0.3202348), wk = 0.0138889 k( 24) = ( 0.0000000 -0.6956550 -0.0000000), wk = 0.0069444 k( 25) = ( 0.1666667 -0.1612230 0.2134899), wk = 0.0069444 k( 26) = ( 0.1666667 -0.1612230 0.5337247), wk = 0.0069444 k( 27) = ( 0.1666667 -0.1612230 0.8539595), wk = 0.0069444 k( 28) = ( 0.1666667 -0.1612230 1.1741943), wk = 0.0069444 k( 29) = ( 0.1666667 -0.1612230 -1.0674493), wk = 0.0069444 k( 30) = ( 0.1666667 -0.1612230 -0.7472145), wk = 0.0069444 k( 31) = ( 0.1666667 -0.1612230 -0.4269797), wk = 0.0069444 k( 32) = ( 0.1666667 -0.1612230 -0.1067449), wk = 0.0069444 k( 33) = ( 0.1666667 0.0706619 0.4269797), wk = 0.0069444 k( 34) = ( 0.1666667 0.0706619 0.7472145), wk = 0.0069444 k( 35) = ( 0.1666667 0.0706619 1.0674493), wk = 0.0069444 k( 36) = ( 0.1666667 0.0706619 1.3876841), wk = 0.0069444 k( 37) = ( 0.1666667 0.0706619 -0.8539595), wk = 0.0069444 k( 38) = ( 0.1666667 0.0706619 -0.5337247), wk = 0.0069444 k( 39) = ( 0.1666667 0.0706619 -0.2134899), wk = 0.0069444 k( 40) = ( 0.1666667 0.0706619 0.1067449), wk = 0.0069444 k( 41) = ( 0.1666667 0.3025469 0.6404696), wk = 0.0138889 k( 42) = ( 0.1666667 0.3025469 0.9607044), wk = 0.0138889 k( 43) = ( 0.1666667 0.3025469 1.2809392), wk = 0.0069444 k( 44) = ( 0.1666667 0.3025469 -0.3202348), wk = 0.0138889 k( 45) = ( 0.1666667 0.3025469 0.0000000), wk = 0.0069444 k( 46) = ( 0.1666667 -0.8568780 -0.4269797), wk = 0.0069444 k( 47) = ( 0.1666667 -0.8568780 -0.1067449), wk = 0.0069444 k( 48) = ( 0.1666667 -0.8568780 0.2134899), wk = 0.0069444 k( 49) = ( 0.1666667 -0.8568780 0.5337247), wk = 0.0069444 k( 50) = ( 0.1666667 -0.8568780 -1.7079189), wk = 0.0069444 k( 51) = ( 0.1666667 -0.8568780 -1.3876841), wk = 0.0069444 k( 52) = ( 0.1666667 -0.8568780 -1.0674493), wk = 0.0069444 k( 53) = ( 0.1666667 -0.8568780 -0.7472145), wk = 0.0069444 k( 54) = ( 0.1666667 -0.6249930 -0.2134899), wk = 0.0069444 k( 55) = ( 0.1666667 -0.6249930 0.1067449), wk = 0.0069444 k( 56) = ( 0.1666667 -0.6249930 0.4269797), wk = 0.0069444 k( 57) = ( 0.1666667 -0.6249930 0.7472145), wk = 0.0069444 k( 58) = ( 0.1666667 -0.6249930 -1.4944291), wk = 0.0069444 k( 59) = ( 0.1666667 -0.6249930 -1.1741943), wk = 0.0069444 k( 60) = ( 0.1666667 -0.6249930 -0.8539595), wk = 0.0069444 k( 61) = ( 0.1666667 -0.6249930 -0.5337247), wk = 0.0069444 k( 62) = ( 0.1666667 -0.3931080 -0.0000000), wk = 0.0069444 k( 63) = ( 0.1666667 -0.3931080 0.3202348), wk = 0.0138889 k( 64) = ( 0.1666667 -0.3931080 0.6404696), wk = 0.0138889 k( 65) = ( 0.1666667 -0.3931080 0.9607044), wk = 0.0138889 k( 66) = ( 0.1666667 -0.3931080 -1.2809392), wk = 0.0069444 k( 67) = ( 0.3333333 -0.3224461 0.4269797), wk = 0.0069444 k( 68) = ( 0.3333333 -0.3224461 0.7472145), wk = 0.0069444 k( 69) = ( 0.3333333 -0.3224461 1.0674493), wk = 0.0069444 k( 70) = ( 0.3333333 -0.3224461 1.3876841), wk = 0.0069444 k( 71) = ( 0.3333333 -0.3224461 -0.8539595), wk = 0.0069444 k( 72) = ( 0.3333333 -0.3224461 -0.5337247), wk = 0.0069444 k( 73) = ( 0.3333333 -0.3224461 -0.2134899), wk = 0.0069444 k( 74) = ( 0.3333333 -0.3224461 0.1067449), wk = 0.0069444 k( 75) = ( 0.3333333 -0.0905611 0.6404696), wk = 0.0138889 k( 76) = ( 0.3333333 -0.0905611 0.9607044), wk = 0.0138889 k( 77) = ( 0.3333333 -0.0905611 1.2809392), wk = 0.0069444 k( 78) = ( 0.3333333 -0.0905611 -0.3202348), wk = 0.0138889 k( 79) = ( 0.3333333 -0.0905611 0.0000000), wk = 0.0069444 k( 80) = ( 0.3333333 0.1413239 0.8539595), wk = 0.0069444 k( 81) = ( 0.3333333 0.1413239 1.1741943), wk = 0.0069444 k( 82) = ( 0.3333333 0.1413239 1.4944291), wk = 0.0069444 k( 83) = ( 0.3333333 0.1413239 1.8146639), wk = 0.0069444 k( 84) = ( 0.3333333 0.1413239 -0.4269797), wk = 0.0069444 k( 85) = ( 0.3333333 0.1413239 -0.1067449), wk = 0.0069444 k( 86) = ( 0.3333333 0.1413239 0.2134899), wk = 0.0069444 k( 87) = ( 0.3333333 0.1413239 0.5337247), wk = 0.0069444 k( 88) = ( 0.3333333 -1.0181010 -0.2134899), wk = 0.0069444 k( 89) = ( 0.3333333 -1.0181010 0.1067449), wk = 0.0069444 k( 90) = ( 0.3333333 -1.0181010 0.4269797), wk = 0.0069444 k( 91) = ( 0.3333333 -1.0181010 0.7472145), wk = 0.0069444 k( 92) = ( 0.3333333 -1.0181010 -1.4944291), wk = 0.0069444 k( 93) = ( 0.3333333 -1.0181010 -1.1741943), wk = 0.0069444 k( 94) = ( 0.3333333 -1.0181010 -0.8539595), wk = 0.0069444 k( 95) = ( 0.3333333 -1.0181010 -0.5337247), wk = 0.0069444 k( 96) = ( 0.3333333 -0.7862160 -0.0000000), wk = 0.0069444 k( 97) = ( 0.3333333 -0.7862160 0.3202348), wk = 0.0138889 k( 98) = ( 0.3333333 -0.7862160 0.6404696), wk = 0.0138889 k( 99) = ( 0.3333333 -0.7862160 0.9607044), wk = 0.0138889 k( 100) = ( 0.3333333 -0.7862160 -1.2809392), wk = 0.0069444 k( 101) = ( 0.3333333 -0.5543311 0.2134899), wk = 0.0069444 k( 102) = ( 0.3333333 -0.5543311 0.5337247), wk = 0.0069444 k( 103) = ( 0.3333333 -0.5543311 0.8539595), wk = 0.0069444 k( 104) = ( 0.3333333 -0.5543311 1.1741943), wk = 0.0069444 k( 105) = ( 0.3333333 -0.5543311 -1.0674493), wk = 0.0069444 k( 106) = ( 0.3333333 -0.5543311 -0.7472145), wk = 0.0069444 k( 107) = ( 0.3333333 -0.5543311 -0.4269797), wk = 0.0069444 k( 108) = ( 0.3333333 -0.5543311 -0.1067449), wk = 0.0069444 k( 109) = ( -0.5000000 0.4836691 -0.6404696), wk = 0.0069444 k( 110) = ( -0.5000000 0.4836691 -0.3202348), wk = 0.0138889 k( 111) = ( -0.5000000 0.4836691 -0.0000000), wk = 0.0069444 k( 112) = ( -0.5000000 0.7155541 -0.4269797), wk = 0.0069444 k( 113) = ( -0.5000000 0.7155541 -0.1067449), wk = 0.0069444 k( 114) = ( -0.5000000 0.7155541 0.2134899), wk = 0.0069444 k( 115) = ( -0.5000000 0.7155541 0.5337247), wk = 0.0069444 k( 116) = ( -0.5000000 0.7155541 -1.7079189), wk = 0.0069444 k( 117) = ( -0.5000000 0.7155541 -1.3876841), wk = 0.0069444 k( 118) = ( -0.5000000 0.7155541 -1.0674493), wk = 0.0069444 k( 119) = ( -0.5000000 0.7155541 -0.7472145), wk = 0.0069444 k( 120) = ( -0.5000000 0.9474391 -0.2134899), wk = 0.0069444 k( 121) = ( -0.5000000 0.9474391 0.1067449), wk = 0.0069444 k( 122) = ( -0.5000000 0.9474391 0.4269797), wk = 0.0069444 k( 123) = ( -0.5000000 0.9474391 0.7472145), wk = 0.0069444 k( 124) = ( -0.5000000 0.9474391 -1.4944291), wk = 0.0069444 k( 125) = ( -0.5000000 0.9474391 -1.1741943), wk = 0.0069444 k( 126) = ( -0.5000000 0.9474391 -0.8539595), wk = 0.0069444 k( 127) = ( -0.5000000 0.9474391 -0.5337247), wk = 0.0069444 k( 128) = ( -0.5000000 -0.2119858 -1.2809392), wk = 0.0034722 k( 129) = ( -0.5000000 -0.2119858 -0.9607044), wk = 0.0069444 k( 130) = ( -0.5000000 -0.2119858 -0.6404696), wk = 0.0069444 k( 131) = ( -0.5000000 -0.2119858 -0.3202348), wk = 0.0069444 k( 132) = ( -0.5000000 -0.2119858 -2.5618784), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034722 k( 6) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0069444 k( 7) = ( 0.0000000 0.1666667 0.1250000), wk = 0.0069444 k( 8) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0069444 k( 9) = ( 0.0000000 0.1666667 0.3750000), wk = 0.0069444 k( 10) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0069444 k( 11) = ( 0.0000000 0.1666667 -0.3750000), wk = 0.0069444 k( 12) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0069444 k( 13) = ( 0.0000000 0.1666667 -0.1250000), wk = 0.0069444 k( 14) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0069444 k( 15) = ( 0.0000000 0.3333333 0.1250000), wk = 0.0069444 k( 16) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0069444 k( 17) = ( 0.0000000 0.3333333 0.3750000), wk = 0.0069444 k( 18) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0069444 k( 19) = ( 0.0000000 0.3333333 -0.3750000), wk = 0.0069444 k( 20) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0069444 k( 21) = ( 0.0000000 0.3333333 -0.1250000), wk = 0.0069444 k( 22) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0069444 k( 23) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0138889 k( 24) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0069444 k( 25) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0069444 k( 26) = ( 0.1666667 0.0000000 0.1250000), wk = 0.0069444 k( 27) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0069444 k( 28) = ( 0.1666667 0.0000000 0.3750000), wk = 0.0069444 k( 29) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0069444 k( 30) = ( 0.1666667 0.0000000 -0.3750000), wk = 0.0069444 k( 31) = ( 0.1666667 0.0000000 -0.2500000), wk = 0.0069444 k( 32) = ( 0.1666667 0.0000000 -0.1250000), wk = 0.0069444 k( 33) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0069444 k( 34) = ( 0.1666667 0.1666667 0.1250000), wk = 0.0069444 k( 35) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0069444 k( 36) = ( 0.1666667 0.1666667 0.3750000), wk = 0.0069444 k( 37) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0069444 k( 38) = ( 0.1666667 0.1666667 -0.3750000), wk = 0.0069444 k( 39) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0069444 k( 40) = ( 0.1666667 0.1666667 -0.1250000), wk = 0.0069444 k( 41) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0138889 k( 42) = ( 0.1666667 0.3333333 0.1250000), wk = 0.0138889 k( 43) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0069444 k( 44) = ( 0.1666667 0.3333333 -0.3750000), wk = 0.0138889 k( 45) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0069444 k( 46) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0069444 k( 47) = ( 0.1666667 -0.5000000 0.1250000), wk = 0.0069444 k( 48) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0069444 k( 49) = ( 0.1666667 -0.5000000 0.3750000), wk = 0.0069444 k( 50) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0069444 k( 51) = ( 0.1666667 -0.5000000 -0.3750000), wk = 0.0069444 k( 52) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0069444 k( 53) = ( 0.1666667 -0.5000000 -0.1250000), wk = 0.0069444 k( 54) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0069444 k( 55) = ( 0.1666667 -0.3333333 0.1250000), wk = 0.0069444 k( 56) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0069444 k( 57) = ( 0.1666667 -0.3333333 0.3750000), wk = 0.0069444 k( 58) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0069444 k( 59) = ( 0.1666667 -0.3333333 -0.3750000), wk = 0.0069444 k( 60) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0069444 k( 61) = ( 0.1666667 -0.3333333 -0.1250000), wk = 0.0069444 k( 62) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0069444 k( 63) = ( 0.1666667 -0.1666667 0.1250000), wk = 0.0138889 k( 64) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0138889 k( 65) = ( 0.1666667 -0.1666667 0.3750000), wk = 0.0138889 k( 66) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0069444 k( 67) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0069444 k( 68) = ( 0.3333333 0.0000000 0.1250000), wk = 0.0069444 k( 69) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0069444 k( 70) = ( 0.3333333 0.0000000 0.3750000), wk = 0.0069444 k( 71) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0069444 k( 72) = ( 0.3333333 0.0000000 -0.3750000), wk = 0.0069444 k( 73) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.0069444 k( 74) = ( 0.3333333 0.0000000 -0.1250000), wk = 0.0069444 k( 75) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0138889 k( 76) = ( 0.3333333 0.1666667 0.1250000), wk = 0.0138889 k( 77) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0069444 k( 78) = ( 0.3333333 0.1666667 -0.3750000), wk = 0.0138889 k( 79) = ( 0.3333333 0.1666667 -0.2500000), wk = 0.0069444 k( 80) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0069444 k( 81) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0069444 k( 82) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0069444 k( 83) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0069444 k( 84) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0069444 k( 85) = ( 0.3333333 0.3333333 -0.3750000), wk = 0.0069444 k( 86) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0069444 k( 87) = ( 0.3333333 0.3333333 -0.1250000), wk = 0.0069444 k( 88) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0069444 k( 89) = ( 0.3333333 -0.5000000 0.1250000), wk = 0.0069444 k( 90) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0069444 k( 91) = ( 0.3333333 -0.5000000 0.3750000), wk = 0.0069444 k( 92) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0069444 k( 93) = ( 0.3333333 -0.5000000 -0.3750000), wk = 0.0069444 k( 94) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0069444 k( 95) = ( 0.3333333 -0.5000000 -0.1250000), wk = 0.0069444 k( 96) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0069444 k( 97) = ( 0.3333333 -0.3333333 0.1250000), wk = 0.0138889 k( 98) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0138889 k( 99) = ( 0.3333333 -0.3333333 0.3750000), wk = 0.0138889 k( 100) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0069444 k( 101) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0069444 k( 102) = ( 0.3333333 -0.1666667 0.1250000), wk = 0.0069444 k( 103) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0069444 k( 104) = ( 0.3333333 -0.1666667 0.3750000), wk = 0.0069444 k( 105) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0069444 k( 106) = ( 0.3333333 -0.1666667 -0.3750000), wk = 0.0069444 k( 107) = ( 0.3333333 -0.1666667 -0.2500000), wk = 0.0069444 k( 108) = ( 0.3333333 -0.1666667 -0.1250000), wk = 0.0069444 k( 109) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0069444 k( 110) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0138889 k( 111) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0069444 k( 112) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0069444 k( 113) = ( -0.5000000 0.1666667 0.1250000), wk = 0.0069444 k( 114) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0069444 k( 115) = ( -0.5000000 0.1666667 0.3750000), wk = 0.0069444 k( 116) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0069444 k( 117) = ( -0.5000000 0.1666667 -0.3750000), wk = 0.0069444 k( 118) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0069444 k( 119) = ( -0.5000000 0.1666667 -0.1250000), wk = 0.0069444 k( 120) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0069444 k( 121) = ( -0.5000000 0.3333333 0.1250000), wk = 0.0069444 k( 122) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0069444 k( 123) = ( -0.5000000 0.3333333 0.3750000), wk = 0.0069444 k( 124) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0069444 k( 125) = ( -0.5000000 0.3333333 -0.3750000), wk = 0.0069444 k( 126) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0069444 k( 127) = ( -0.5000000 0.3333333 -0.1250000), wk = 0.0069444 k( 128) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0034722 k( 129) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0069444 k( 130) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0069444 k( 131) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0069444 k( 132) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0034722 Dense grid: 132853 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 89595 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 628, 50) NL pseudopotentials 0.89 Mb ( 314, 186) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.03 Mb ( 3690) G-vector shells 0.01 Mb ( 1691) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.92 Mb ( 628, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.28 Mb ( 186, 2, 50) Arrays for rho mixing 3.66 Mb ( 30000, 8) Initial potential from superposition of free atoms starting charge 41.92354, renormalised to 42.00000 Starting wfc are 54 randomized atomic wfcs total cpu time spent up to now is 22.1 secs per-process dynamical memory: 170.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.9 total cpu time spent up to now is 90.9 secs total energy = -242.24216663 Ry Harris-Foulkes estimate = -243.97019800 Ry estimated scf accuracy < 2.10100899 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-03, avg # of iterations = 4.9 total cpu time spent up to now is 171.5 secs total energy = -241.07973109 Ry Harris-Foulkes estimate = -245.39124644 Ry estimated scf accuracy < 13.46319310 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-03, avg # of iterations = 4.1 total cpu time spent up to now is 243.8 secs total energy = -243.44542544 Ry Harris-Foulkes estimate = -243.50078836 Ry estimated scf accuracy < 0.23748862 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-04, avg # of iterations = 2.0 total cpu time spent up to now is 296.0 secs total energy = -243.42674224 Ry Harris-Foulkes estimate = -243.45911302 Ry estimated scf accuracy < 0.09675435 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-04, avg # of iterations = 3.4 total cpu time spent up to now is 355.1 secs total energy = -243.43861880 Ry Harris-Foulkes estimate = -243.44042350 Ry estimated scf accuracy < 0.00407300 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 9.70E-06, avg # of iterations = 7.0 total cpu time spent up to now is 451.9 secs total energy = -243.44146132 Ry Harris-Foulkes estimate = -243.44192731 Ry estimated scf accuracy < 0.00118868 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-06, avg # of iterations = 4.8 total cpu time spent up to now is 516.9 secs total energy = -243.44164603 Ry Harris-Foulkes estimate = -243.44168435 Ry estimated scf accuracy < 0.00006183 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-07, avg # of iterations = 4.5 total cpu time spent up to now is 596.8 secs total energy = -243.44167472 Ry Harris-Foulkes estimate = -243.44168362 Ry estimated scf accuracy < 0.00002856 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-08, avg # of iterations = 2.5 total cpu time spent up to now is 652.6 secs total energy = -243.44167872 Ry Harris-Foulkes estimate = -243.44167910 Ry estimated scf accuracy < 0.00000071 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 4.2 total cpu time spent up to now is 747.8 secs total energy = -243.44167960 Ry Harris-Foulkes estimate = -243.44167964 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-10, avg # of iterations = 3.2 total cpu time spent up to now is 805.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11219 PWs) bands (ev): -13.4041 -13.4041 -13.1321 -13.1321 -10.3207 -10.3207 -9.7913 -9.7913 -2.4236 -2.4236 -1.6572 -1.6572 -1.5195 -1.5195 -1.3660 -1.3660 -1.1055 -1.1055 -0.6238 -0.6238 -0.1804 -0.1804 -0.1363 -0.1363 0.1247 0.1247 0.4952 0.4952 0.5819 0.5819 2.6825 2.6825 3.9394 3.9394 5.0388 5.0388 5.1909 5.1909 5.9716 5.9716 6.1417 6.1417 8.3967 8.3967 9.8800 9.8800 11.0565 11.0565 11.1435 11.1435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3202 ( 11185 PWs) bands (ev): -13.3593 -13.3593 -13.1223 -13.1223 -10.3558 -10.3558 -9.8152 -9.8152 -2.3849 -2.3849 -1.7618 -1.7618 -1.4723 -1.4723 -1.3499 -1.3499 -1.0836 -1.0836 -0.5985 -0.5985 -0.3150 -0.3150 -0.1901 -0.1901 0.2062 0.2062 0.4752 0.4752 0.6008 0.6008 2.6984 2.6984 3.9588 3.9588 4.7653 4.7653 5.1161 5.1161 5.7555 5.7555 6.0824 6.0824 8.4557 8.4557 10.3535 10.3535 10.5073 10.5073 11.4091 11.4092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6405 ( 11175 PWs) bands (ev): -13.2548 -13.2548 -13.1065 -13.1065 -10.4195 -10.4195 -9.8437 -9.8437 -2.3388 -2.3388 -1.9615 -1.9615 -1.4822 -1.4822 -1.3819 -1.3819 -1.0397 -1.0397 -0.6176 -0.6176 -0.4725 -0.4725 -0.3156 -0.3156 0.2192 0.2192 0.4027 0.4027 0.6378 0.6378 2.7518 2.7518 4.0184 4.0184 4.6172 4.6172 5.1073 5.1073 5.5103 5.5103 6.1091 6.1091 8.5373 8.5373 9.7035 9.7035 11.1312 11.1312 11.2900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.9607 ( 11212 PWs) bands (ev): -13.1584 -13.1584 -13.1023 -13.1023 -10.4497 -10.4497 -9.8310 -9.8310 -2.3588 -2.3588 -2.1712 -2.1712 -1.5665 -1.5665 -1.5075 -1.5075 -1.0426 -1.0426 -0.8679 -0.8679 -0.5741 -0.5741 -0.4154 -0.4154 0.2261 0.2261 0.3921 0.3921 0.6957 0.6957 2.8770 2.8770 4.0982 4.0982 5.0408 5.0408 5.1327 5.1327 5.7792 5.7792 6.1695 6.1695 8.3981 8.3981 9.1029 9.1029 10.2082 10.2082 10.9207 10.9207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.2809 ( 11228 PWs) bands (ev): -13.1216 -13.1216 -13.1039 -13.1039 -10.4510 -10.4510 -9.8134 -9.8134 -2.3847 -2.3847 -2.2709 -2.2709 -1.6899 -1.6899 -1.5153 -1.5153 -1.0556 -1.0556 -1.0213 -1.0213 -0.6265 -0.6265 -0.4413 -0.4413 0.2380 0.2380 0.4266 0.4266 0.7327 0.7327 2.9802 2.9802 4.1364 4.1364 5.1462 5.1462 5.3051 5.3051 6.0559 6.0559 6.1996 6.1996 8.1730 8.1730 8.8859 8.8859 9.9078 9.9078 10.7862 10.7862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2319 0.2135 ( 11207 PWs) bands (ev): -13.3622 -13.3622 -13.1255 -13.1255 -10.3606 -10.3606 -9.8072 -9.8072 -2.3725 -2.3725 -1.7644 -1.7644 -1.4647 -1.4647 -1.3537 -1.3537 -1.0728 -1.0728 -0.6071 -0.6071 -0.3118 -0.3118 -0.1585 -0.1585 0.2024 0.2024 0.4833 0.4833 0.5992 0.5992 2.6401 2.6401 3.9882 3.9882 4.8610 4.8610 5.0144 5.0144 5.8270 5.8270 5.9875 5.9875 8.4962 8.4962 10.2741 10.2741 10.5026 10.5026 11.5341 11.5341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2319 0.5337 ( 11191 PWs) bands (ev): -13.2765 -13.2765 -13.1150 -13.1150 -10.4189 -10.4189 -9.8415 -9.8415 -2.3151 -2.3151 -1.9215 -1.9215 -1.4436 -1.4436 -1.3415 -1.3415 -1.0261 -1.0261 -0.6049 -0.6049 -0.4080 -0.4080 -0.2589 -0.2589 0.2379 0.2379 0.4292 0.4292 0.6278 0.6278 2.6723 2.6723 4.0134 4.0134 4.5618 4.5618 4.9425 4.9425 5.5259 5.5259 5.9434 5.9434 8.5024 8.5024 9.9521 9.9521 10.9778 10.9778 11.5646 11.5646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2319 0.8540 ( 11196 PWs) bands (ev): -13.1778 -13.1778 -13.1142 -13.1142 -10.4571 -10.4571 -9.8415 -9.8415 -2.3000 -2.3000 -2.1114 -2.1114 -1.5029 -1.5029 -1.4357 -1.4357 -1.0467 -1.0467 -0.7180 -0.7180 -0.5442 -0.5442 -0.3597 -0.3597 0.2295 0.2295 0.3907 0.3907 0.6680 0.6680 2.7536 2.7536 4.0771 4.0771 4.8349 4.8349 4.9696 4.9696 5.6374 5.6374 6.0005 6.0005 8.4704 8.4704 9.3946 9.3946 10.5959 10.5959 11.0600 11.0600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2319 1.1742 ( 11190 PWs) bands (ev): -13.1262 -13.1262 -13.1175 -13.1175 -10.4591 -10.4591 -9.8176 -9.8176 -2.3155 -2.3155 -2.2483 -2.2483 -1.6555 -1.6555 -1.4715 -1.4715 -1.1292 -1.1292 -0.8679 -0.8679 -0.6281 -0.6281 -0.4169 -0.4169 0.2576 0.2576 0.4209 0.4209 0.7135 0.7135 2.8672 2.8672 4.1337 4.1337 5.0002 5.0002 5.2542 5.2542 6.0132 6.0132 6.0522 6.0522 8.3210 8.3210 8.9819 8.9819 10.0662 10.0662 10.9588 10.9588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2319-1.0674 ( 11198 PWs) bands (ev): -13.1353 -13.1353 -13.1179 -13.1179 -10.4602 -10.4602 -9.8243 -9.8243 -2.3112 -2.3112 -2.2164 -2.2164 -1.6131 -1.6131 -1.4679 -1.4679 -1.1074 -1.1074 -0.8293 -0.8293 -0.6082 -0.6082 -0.4122 -0.4122 0.2522 0.2522 0.4098 0.4098 0.7021 0.7021 2.8363 2.8363 4.1205 4.1205 4.9891 4.9891 5.1576 5.1576 5.9110 5.9110 6.0397 6.0397 8.3647 8.3647 9.0771 9.0771 10.1655 10.1655 10.9804 10.9804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2319-0.7472 ( 11198 PWs) bands (ev): -13.2080 -13.2080 -13.1130 -13.1130 -10.4494 -10.4494 -9.8467 -9.8467 -2.2986 -2.2986 -2.0485 -2.0485 -1.4724 -1.4724 -1.3972 -1.3972 -1.0250 -1.0250 -0.6743 -0.6743 -0.4850 -0.4850 -0.3288 -0.3288 0.2236 0.2236 0.3938 0.3938 0.6516 0.6516 2.7184 2.7184 4.0527 4.0527 4.6857 4.6857 4.9540 4.9540 5.5375 5.5375 5.9783 5.9783 8.4973 8.4973 9.5744 9.5744 10.9621 10.9621 11.1037 11.1038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2319-0.4270 ( 11190 PWs) bands (ev): -13.3100 -13.3100 -13.1182 -13.1182 -10.3985 -10.3985 -9.8316 -9.8316 -2.3327 -2.3327 -1.8626 -1.8626 -1.4391 -1.4391 -1.3389 -1.3389 -1.0400 -1.0400 -0.5924 -0.5924 -0.3945 -0.3945 -0.2076 -0.2076 0.2363 0.2363 0.4525 0.4525 0.6179 0.6179 2.6579 2.6579 4.0014 4.0014 4.6218 4.6218 4.9482 4.9482 5.6141 5.6141 5.9370 5.9370 8.5004 8.5004 10.1446 10.1446 10.7460 10.7460 11.6121 11.6121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2319-0.1067 ( 11202 PWs) bands (ev): -13.3767 -13.3767 -13.1281 -13.1281 -10.3489 -10.3489 -9.7987 -9.7987 -2.3862 -2.3862 -1.7328 -1.7328 -1.4854 -1.4854 -1.3569 -1.3569 -1.0857 -1.0857 -0.6108 -0.6108 -0.2710 -0.2710 -0.1597 -0.1597 0.1849 0.1849 0.4896 0.4896 0.5932 0.5932 2.6361 2.6361 3.9856 3.9856 4.9101 4.9101 5.1010 5.1010 5.8631 5.8631 6.0560 6.0560 8.4900 8.4900 10.1363 10.1363 10.6458 10.6458 11.3923 11.3923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4638 0.4270 ( 11178 PWs) bands (ev): -13.2628 -13.2628 -13.1244 -13.1244 -10.4439 -10.4439 -9.8398 -9.8398 -2.2665 -2.2665 -1.9536 -1.9536 -1.4276 -1.4276 -1.3052 -1.3052 -0.9552 -0.9552 -0.6242 -0.6242 -0.3869 -0.3869 -0.1930 -0.1930 0.2417 0.2417 0.4204 0.4204 0.6295 0.6295 2.5579 2.5579 4.0351 4.0351 4.5477 4.5477 4.7458 4.7458 5.5380 5.5380 5.6974 5.6974 8.5648 8.5648 9.9429 9.9429 10.9678 10.9678 11.7865 11.7866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4638 0.7472 ( 11194 PWs) bands (ev): -13.1826 -13.1826 -13.1401 -13.1401 -10.4769 -10.4769 -9.8520 -9.8520 -2.2257 -2.2257 -2.0710 -2.0710 -1.4508 -1.4508 -1.3219 -1.3219 -0.9369 -0.9369 -0.6954 -0.6954 -0.3850 -0.3850 -0.2858 -0.2858 0.2356 0.2356 0.3835 0.3835 0.6464 0.6464 2.5877 2.5877 4.0472 4.0472 4.5642 4.5642 4.7263 4.7263 5.5000 5.5000 5.6803 5.6803 8.5095 8.5095 9.7146 9.7146 11.1575 11.1575 11.2217 11.2217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4638 1.0674 ( 11180 PWs) bands (ev): -13.1662 -13.1662 -13.1249 -13.1249 -10.4718 -10.4718 -9.8269 -9.8269 -2.2353 -2.2353 -2.1518 -2.1518 -1.5606 -1.5606 -1.4012 -1.4012 -1.0490 -1.0490 -0.7511 -0.7511 -0.5368 -0.5368 -0.3542 -0.3542 0.2642 0.2642 0.4076 0.4076 0.6718 0.6718 2.6515 2.6515 4.1128 4.1128 4.7201 4.7201 5.0931 5.0931 5.7161 5.7161 5.9098 5.9098 8.6052 8.6052 9.2923 9.2923 10.4906 10.4906 11.1371 11.1371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4638 1.3877 ( 11189 PWs) bands (ev): -13.1706 -13.1706 -13.1170 -13.1170 -10.4681 -10.4681 -9.8198 -9.8198 -2.2481 -2.2481 -2.1564 -2.1564 -1.5958 -1.5958 -1.4139 -1.4139 -1.0676 -1.0676 -0.7837 -0.7837 -0.5560 -0.5560 -0.3610 -0.3610 0.2714 0.2714 0.4156 0.4156 0.6785 0.6785 2.6681 2.6681 4.1271 4.1271 4.7368 4.7368 5.2028 5.2028 5.7315 5.7315 6.0126 6.0126 8.6574 8.6574 9.1594 9.1594 10.3799 10.3799 11.1659 11.1659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4638-0.8540 ( 11176 PWs) bands (ev): -13.1623 -13.1623 -13.1456 -13.1456 -10.4784 -10.4784 -9.8458 -9.8458 -2.2215 -2.2215 -2.1077 -2.1077 -1.4772 -1.4772 -1.3513 -1.3513 -0.9759 -0.9759 -0.7015 -0.7015 -0.4466 -0.4466 -0.3093 -0.3093 0.2413 0.2413 0.3875 0.3875 0.6536 0.6536 2.6066 2.6066 4.0687 4.0687 4.6462 4.6462 4.8004 4.8004 5.5962 5.5962 5.7080 5.7080 8.5269 8.5269 9.5967 9.5967 10.9129 10.9129 11.1441 11.1441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4638-0.5337 ( 11194 PWs) bands (ev): -13.2358 -13.2358 -13.1280 -13.1280 -10.4590 -10.4590 -9.8489 -9.8489 -2.2488 -2.2488 -1.9922 -1.9922 -1.4272 -1.4272 -1.2959 -1.2959 -0.9270 -0.9270 -0.6550 -0.6550 -0.3648 -0.3648 -0.2188 -0.2188 0.2425 0.2425 0.4018 0.4018 0.6359 0.6359 2.5642 2.5642 4.0292 4.0292 4.4940 4.4940 4.7095 4.7095 5.4777 5.4777 5.6658 5.6658 8.5275 8.5275 9.8820 9.8820 11.0825 11.0825 11.7054 11.7054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4638-0.2135 ( 11195 PWs) bands (ev): -13.3057 -13.3057 -13.1218 -13.1218 -10.4133 -10.4133 -9.8166 -9.8166 -2.3037 -2.3037 -1.8850 -1.8850 -1.4583 -1.4583 -1.3393 -1.3393 -1.0214 -1.0214 -0.5859 -0.5859 -0.3883 -0.3883 -0.2062 -0.2062 0.2328 0.2328 0.4506 0.4506 0.6163 0.6163 2.5530 2.5530 4.0535 4.0535 4.6485 4.6485 4.9779 4.9779 5.6017 5.6017 5.9166 5.9166 8.6651 8.6651 10.0350 10.0350 10.7373 10.7373 11.4605 11.4605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4638 0.1067 ( 11200 PWs) bands (ev): -13.3177 -13.3177 -13.1217 -13.1217 -10.4033 -10.4033 -9.8083 -9.8083 -2.3164 -2.3164 -1.8621 -1.8621 -1.4781 -1.4781 -1.3499 -1.3499 -1.0432 -1.0432 -0.5781 -0.5781 -0.3775 -0.3775 -0.2237 -0.2237 0.2299 0.2299 0.4576 0.4576 0.6123 0.6123 2.5528 2.5528 4.0597 4.0597 4.6674 4.6674 5.0981 5.0981 5.6109 5.6109 6.0177 6.0177 8.7014 8.7014 10.0745 10.0745 10.6686 10.6686 11.2371 11.2371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6957-0.6405 ( 11182 PWs) bands (ev): -13.1757 -13.1757 -13.1593 -13.1593 -10.4874 -10.4874 -9.8564 -9.8564 -2.2004 -2.2004 -2.0579 -2.0579 -1.4324 -1.4324 -1.2752 -1.2752 -0.7938 -0.7938 -0.7526 -0.7526 -0.2876 -0.2876 -0.2463 -0.2463 0.2330 0.2330 0.3589 0.3589 0.6424 0.6424 2.5151 2.5151 4.0198 4.0198 4.4370 4.4370 4.6350 4.6350 5.3964 5.3964 5.5554 5.5554 8.5430 8.5430 9.8026 9.8026 11.3266 11.3266 11.4428 11.4428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6957-0.3202 ( 11193 PWs) bands (ev): -13.2200 -13.2200 -13.1275 -13.1275 -10.4682 -10.4682 -9.8353 -9.8353 -2.2320 -2.2320 -2.0338 -2.0338 -1.4682 -1.4682 -1.3337 -1.3337 -0.9447 -0.9447 -0.6638 -0.6638 -0.3947 -0.3947 -0.2679 -0.2679 0.2402 0.2402 0.3950 0.3950 0.6397 0.6397 2.5278 2.5278 4.0705 4.0705 4.5508 4.5508 4.8672 4.8672 5.4881 5.4881 5.7693 5.7693 8.6909 8.6909 9.6658 9.6658 11.0592 11.0592 11.4701 11.4701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6957-0.0000 ( 11191 PWs) bands (ev): -13.2444 -13.2444 -13.1154 -13.1154 -10.4489 -10.4489 -9.8141 -9.8141 -2.2663 -2.2663 -2.0018 -2.0018 -1.5275 -1.5275 -1.3890 -1.3890 -1.0091 -1.0091 -0.6696 -0.6696 -0.4463 -0.4463 -0.3037 -0.3037 0.2511 0.2511 0.4186 0.4186 0.6413 0.6413 2.5439 2.5439 4.1088 4.1088 4.6023 4.6023 5.1859 5.1859 5.5248 5.5248 6.0492 6.0492 8.9545 8.9545 9.3924 9.3924 10.8078 10.8078 11.3020 11.3020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1612 0.2135 ( 11207 PWs) bands (ev): -13.3622 -13.3622 -13.1255 -13.1255 -10.3606 -10.3606 -9.8072 -9.8072 -2.3725 -2.3725 -1.7644 -1.7644 -1.4647 -1.4647 -1.3537 -1.3537 -1.0728 -1.0728 -0.6071 -0.6071 -0.3118 -0.3118 -0.1585 -0.1585 0.2024 0.2024 0.4833 0.4833 0.5992 0.5992 2.6401 2.6401 3.9882 3.9882 4.8610 4.8610 5.0144 5.0144 5.8270 5.8270 5.9875 5.9875 8.4962 8.4962 10.2741 10.2741 10.5026 10.5026 11.5341 11.5341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1612 0.5337 ( 11191 PWs) bands (ev): -13.2765 -13.2765 -13.1150 -13.1150 -10.4189 -10.4189 -9.8415 -9.8415 -2.3151 -2.3151 -1.9215 -1.9215 -1.4436 -1.4436 -1.3415 -1.3415 -1.0261 -1.0261 -0.6049 -0.6049 -0.4080 -0.4080 -0.2589 -0.2589 0.2379 0.2379 0.4292 0.4292 0.6278 0.6278 2.6723 2.6723 4.0134 4.0134 4.5618 4.5618 4.9425 4.9425 5.5259 5.5259 5.9434 5.9434 8.5024 8.5024 9.9521 9.9521 10.9778 10.9778 11.5646 11.5647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1612 0.8540 ( 11196 PWs) bands (ev): -13.1778 -13.1778 -13.1142 -13.1142 -10.4571 -10.4571 -9.8415 -9.8415 -2.3000 -2.3000 -2.1114 -2.1114 -1.5029 -1.5029 -1.4357 -1.4357 -1.0467 -1.0467 -0.7180 -0.7180 -0.5442 -0.5442 -0.3597 -0.3597 0.2295 0.2295 0.3907 0.3907 0.6680 0.6680 2.7536 2.7536 4.0771 4.0771 4.8349 4.8349 4.9696 4.9696 5.6374 5.6374 6.0005 6.0005 8.4704 8.4704 9.3946 9.3946 10.5959 10.5959 11.0600 11.0600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1612 1.1742 ( 11190 PWs) bands (ev): -13.1262 -13.1262 -13.1175 -13.1175 -10.4591 -10.4591 -9.8176 -9.8176 -2.3155 -2.3155 -2.2483 -2.2483 -1.6555 -1.6555 -1.4715 -1.4715 -1.1292 -1.1292 -0.8679 -0.8679 -0.6281 -0.6281 -0.4169 -0.4169 0.2576 0.2576 0.4209 0.4209 0.7135 0.7135 2.8672 2.8672 4.1337 4.1337 5.0002 5.0002 5.2542 5.2542 6.0132 6.0132 6.0522 6.0522 8.3210 8.3210 8.9819 8.9819 10.0662 10.0662 10.9588 10.9588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1612-1.0674 ( 11198 PWs) bands (ev): -13.1353 -13.1353 -13.1179 -13.1179 -10.4602 -10.4602 -9.8243 -9.8243 -2.3112 -2.3112 -2.2164 -2.2164 -1.6131 -1.6131 -1.4679 -1.4679 -1.1074 -1.1074 -0.8293 -0.8293 -0.6082 -0.6082 -0.4122 -0.4122 0.2522 0.2522 0.4098 0.4098 0.7021 0.7021 2.8363 2.8363 4.1205 4.1205 4.9891 4.9891 5.1576 5.1576 5.9110 5.9110 6.0397 6.0397 8.3647 8.3647 9.0771 9.0771 10.1655 10.1655 10.9804 10.9804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1612-0.7472 ( 11198 PWs) bands (ev): -13.2080 -13.2080 -13.1130 -13.1130 -10.4494 -10.4494 -9.8467 -9.8467 -2.2986 -2.2986 -2.0485 -2.0485 -1.4724 -1.4724 -1.3972 -1.3972 -1.0250 -1.0250 -0.6743 -0.6743 -0.4850 -0.4850 -0.3288 -0.3288 0.2236 0.2236 0.3938 0.3938 0.6516 0.6516 2.7184 2.7184 4.0527 4.0527 4.6857 4.6857 4.9540 4.9540 5.5375 5.5375 5.9783 5.9783 8.4973 8.4973 9.5744 9.5744 10.9621 10.9621 11.1038 11.1038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1612-0.4270 ( 11190 PWs) bands (ev): -13.3100 -13.3100 -13.1182 -13.1182 -10.3985 -10.3985 -9.8316 -9.8316 -2.3327 -2.3327 -1.8626 -1.8626 -1.4391 -1.4391 -1.3389 -1.3389 -1.0400 -1.0400 -0.5924 -0.5924 -0.3945 -0.3945 -0.2076 -0.2076 0.2363 0.2363 0.4525 0.4525 0.6179 0.6179 2.6579 2.6579 4.0014 4.0014 4.6218 4.6218 4.9482 4.9482 5.6141 5.6141 5.9370 5.9370 8.5004 8.5004 10.1446 10.1446 10.7460 10.7460 11.6121 11.6121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1612-0.1067 ( 11202 PWs) bands (ev): -13.3767 -13.3767 -13.1281 -13.1281 -10.3489 -10.3489 -9.7987 -9.7987 -2.3862 -2.3862 -1.7328 -1.7328 -1.4854 -1.4854 -1.3569 -1.3569 -1.0857 -1.0857 -0.6108 -0.6108 -0.2710 -0.2710 -0.1597 -0.1597 0.1849 0.1849 0.4896 0.4896 0.5932 0.5932 2.6361 2.6361 3.9856 3.9856 4.9101 4.9101 5.1010 5.1010 5.8631 5.8631 6.0560 6.0560 8.4900 8.4900 10.1363 10.1363 10.6458 10.6458 11.3923 11.3923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0707 0.4270 ( 11208 PWs) bands (ev): -13.3219 -13.3219 -13.1217 -13.1217 -10.3998 -10.3998 -9.8053 -9.8053 -2.3210 -2.3210 -1.8536 -1.8536 -1.4863 -1.4863 -1.3535 -1.3535 -1.0510 -1.0510 -0.5756 -0.5756 -0.3725 -0.3725 -0.2313 -0.2313 0.2290 0.2290 0.4598 0.4598 0.6109 0.6109 2.5529 2.5529 4.0619 4.0619 4.6734 4.6734 5.1450 5.1450 5.6138 5.6138 6.0560 6.0560 8.7143 8.7143 10.0936 10.0936 10.6452 10.6452 11.1477 11.1477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0707 0.7472 ( 11196 PWs) bands (ev): -13.2139 -13.2139 -13.1075 -13.1075 -10.4458 -10.4458 -9.8327 -9.8327 -2.3043 -2.3043 -2.0533 -2.0533 -1.5126 -1.5126 -1.4291 -1.4291 -1.0330 -1.0330 -0.7205 -0.7205 -0.5064 -0.5064 -0.3339 -0.3339 0.2376 0.2376 0.4011 0.4011 0.6557 0.6557 2.7071 2.7071 4.0679 4.0679 4.6934 4.6934 5.1508 5.1508 5.5702 5.5702 6.0999 6.0999 8.7242 8.7242 9.2861 9.2861 10.8391 10.8391 11.1739 11.1739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0707 1.0674 ( 11201 PWs) bands (ev): -13.1355 -13.1355 -13.1054 -13.1054 -10.4532 -10.4532 -9.8205 -9.8205 -2.3448 -2.3448 -2.2471 -2.2471 -1.6299 -1.6299 -1.4937 -1.4937 -1.1070 -1.1070 -0.9442 -0.9442 -0.5964 -0.5964 -0.4185 -0.4185 0.2567 0.2567 0.4128 0.4128 0.7090 0.7090 2.9197 2.9197 4.1066 4.1066 5.1244 5.1244 5.1774 5.1774 5.9592 5.9592 6.1556 6.1556 8.3870 8.3870 8.8166 8.8166 10.1706 10.1706 11.1892 11.1892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0707 1.3877 ( 11200 PWs) bands (ev): -13.1245 -13.1245 -13.1049 -13.1049 -10.4516 -10.4516 -9.8155 -9.8155 -2.3581 -2.3581 -2.2829 -2.2829 -1.6632 -1.6632 -1.4985 -1.4985 -1.1060 -1.1060 -1.0132 -1.0132 -0.6055 -0.6055 -0.4250 -0.4250 0.2602 0.2602 0.4194 0.4194 0.7199 0.7199 2.9679 2.9679 4.1164 4.1164 5.1749 5.1749 5.2281 5.2281 6.0610 6.0610 6.1659 6.1659 8.2956 8.2956 8.7394 8.7394 10.0815 10.0815 11.1724 11.1726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0707-0.8540 ( 11199 PWs) bands (ev): -13.1816 -13.1816 -13.1059 -13.1059 -10.4521 -10.4521 -9.8316 -9.8316 -2.3140 -2.3140 -2.1249 -2.1249 -1.5411 -1.5411 -1.4623 -1.4623 -1.0557 -1.0557 -0.7925 -0.7925 -0.5536 -0.5536 -0.3660 -0.3660 0.2427 0.2427 0.3993 0.3993 0.6741 0.6741 2.7781 2.7781 4.0795 4.0795 4.8295 4.8295 5.1589 5.1589 5.6796 5.6796 6.1204 6.1204 8.6432 8.6432 9.0912 9.0912 10.5476 10.5476 11.1016 11.1016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0707-0.5337 ( 11190 PWs) bands (ev): -13.2867 -13.2867 -13.1157 -13.1157 -10.4186 -10.4186 -9.8190 -9.8190 -2.3081 -2.3081 -1.9152 -1.9152 -1.4875 -1.4875 -1.3671 -1.3671 -1.0385 -1.0385 -0.5910 -0.5910 -0.4156 -0.4156 -0.2747 -0.2747 0.2377 0.2377 0.4340 0.4340 0.6244 0.6244 2.5933 2.5933 4.0591 4.0591 4.6023 4.6023 5.1426 5.1426 5.5341 5.5341 6.0653 6.0653 8.7390 8.7390 9.8029 9.8029 10.9760 10.9760 11.1210 11.1210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0707-0.2135 ( 11200 PWs) bands (ev): -13.3765 -13.3765 -13.1335 -13.1335 -10.3640 -10.3640 -9.7757 -9.7757 -2.3536 -2.3536 -1.7512 -1.7512 -1.5122 -1.5122 -1.3553 -1.3553 -1.0739 -1.0739 -0.6039 -0.6039 -0.2584 -0.2584 -0.1765 -0.1765 0.1847 0.1847 0.5014 0.5014 0.5913 0.5913 2.5036 2.5036 4.0715 4.0715 4.9490 4.9490 5.1705 5.1705 5.8534 5.8534 6.0671 6.0671 8.6490 8.6490 10.0638 10.0638 10.6366 10.6366 11.1694 11.1694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0707 0.1067 ( 11206 PWs) bands (ev): -13.3917 -13.3917 -13.1373 -13.1373 -10.3528 -10.3528 -9.7659 -9.7659 -2.3651 -2.3651 -1.7165 -1.7165 -1.5315 -1.5315 -1.3593 -1.3593 -1.0828 -1.0828 -0.6117 -0.6117 -0.2143 -0.2143 -0.1714 -0.1714 0.1634 0.1634 0.5112 0.5112 0.5873 0.5873 2.4925 2.4925 4.0750 4.0750 5.0468 5.0468 5.2037 5.2037 5.9286 5.9286 6.0951 6.0951 8.6192 8.6192 9.9048 9.9048 10.8234 10.8234 11.1742 11.1742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3025 0.6405 ( 11194 PWs) bands (ev): -13.2330 -13.2330 -13.1206 -13.1206 -10.4586 -10.4586 -9.8247 -9.8247 -2.2488 -2.2488 -2.0189 -2.0189 -1.4950 -1.4950 -1.3619 -1.3619 -0.9811 -0.9811 -0.6609 -0.6609 -0.4223 -0.4223 -0.2894 -0.2894 0.2454 0.2454 0.4082 0.4082 0.6402 0.6402 2.5355 2.5355 4.0905 4.0905 4.5790 4.5790 5.0213 5.0213 5.5082 5.5082 5.9057 5.9057 8.7946 8.7946 9.5586 9.5586 10.9582 10.9582 11.3775 11.3775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3025 0.9607 ( 11193 PWs) bands (ev): -13.1478 -13.1478 -13.1212 -13.1212 -10.4641 -10.4641 -9.8292 -9.8292 -2.2579 -2.2579 -2.2080 -2.2080 -1.5712 -1.5712 -1.4387 -1.4387 -1.1015 -1.1015 -0.7897 -0.7897 -0.5801 -0.5801 -0.3832 -0.3832 0.2604 0.2604 0.4119 0.4119 0.6835 0.6835 2.7738 2.7738 4.0905 4.0905 4.9151 4.9151 5.0583 5.0583 5.8366 5.8366 5.9679 5.9679 8.5284 8.5284 9.0897 9.0897 10.4555 10.4555 10.9559 10.9559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3025 1.2809 ( 11205 PWs) bands (ev): -13.1326 -13.1326 -13.1083 -13.1083 -10.4551 -10.4551 -9.8186 -9.8186 -2.3185 -2.3185 -2.2688 -2.2688 -1.6386 -1.6386 -1.4784 -1.4784 -1.1387 -1.1387 -0.9325 -0.9325 -0.6035 -0.6035 -0.4104 -0.4104 0.2679 0.2679 0.4179 0.4179 0.7077 0.7077 2.9078 2.9078 4.1075 4.1075 5.0780 5.0780 5.2130 5.2130 5.9970 5.9970 6.1226 6.1226 8.4297 8.4297 8.7575 8.7575 10.2141 10.2141 11.0795 11.0795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3025-0.3202 ( 11204 PWs) bands (ev): -13.3280 -13.3280 -13.1316 -13.1316 -10.4164 -10.4164 -9.7801 -9.7801 -2.2778 -2.2778 -1.8679 -1.8679 -1.4986 -1.4986 -1.3403 -1.3403 -0.9981 -0.9981 -0.5793 -0.5793 -0.3447 -0.3447 -0.1866 -0.1866 0.2064 0.2064 0.4708 0.4708 0.6027 0.6027 2.3905 2.3905 4.1391 4.1391 4.8189 4.8189 5.0364 5.0364 5.6919 5.6919 5.8946 5.8946 8.9100 8.9100 10.0763 10.0763 10.4563 10.4563 11.2970 11.2970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3025 0.0000 ( 11207 PWs) bands (ev): -13.3692 -13.3692 -13.1400 -13.1400 -10.3886 -10.3886 -9.7505 -9.7505 -2.3002 -2.3002 -1.7925 -1.7925 -1.5426 -1.5426 -1.3517 -1.3517 -1.0346 -1.0346 -0.5927 -0.5927 -0.2648 -0.2648 -0.1985 -0.1985 0.1801 0.1801 0.5132 0.5132 0.5915 0.5915 2.3555 2.3555 4.1678 4.1678 4.9903 4.9903 5.2101 5.2101 5.8276 5.8276 6.0364 6.0364 8.8859 8.8859 10.0324 10.0324 10.5207 10.5207 11.0005 11.0006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8569-0.4270 ( 11176 PWs) bands (ev): -13.1623 -13.1623 -13.1456 -13.1456 -10.4784 -10.4784 -9.8458 -9.8458 -2.2215 -2.2215 -2.1077 -2.1077 -1.4772 -1.4772 -1.3513 -1.3513 -0.9759 -0.9759 -0.7015 -0.7015 -0.4466 -0.4466 -0.3093 -0.3093 0.2413 0.2413 0.3875 0.3875 0.6536 0.6536 2.6066 2.6066 4.0687 4.0687 4.6462 4.6462 4.8004 4.8004 5.5962 5.5962 5.7080 5.7080 8.5269 8.5269 9.5967 9.5967 10.9129 10.9129 11.1441 11.1442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8569-0.1067 ( 11186 PWs) bands (ev): -13.1799 -13.1799 -13.1086 -13.1086 -10.4545 -10.4545 -9.8333 -9.8333 -2.3041 -2.3041 -2.1257 -2.1257 -1.5344 -1.5344 -1.4528 -1.4528 -1.0567 -1.0567 -0.7744 -0.7744 -0.5508 -0.5508 -0.3644 -0.3644 0.2426 0.2426 0.3998 0.3998 0.6724 0.6724 2.7657 2.7657 4.0779 4.0779 4.8233 4.8233 5.1148 5.1148 5.6749 5.6749 6.0824 6.0824 8.6082 8.6082 9.1597 9.1597 10.5758 10.5758 11.0621 11.0622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8569 0.2135 ( 11193 PWs) bands (ev): -13.1751 -13.1751 -13.1167 -13.1167 -10.4611 -10.4611 -9.8376 -9.8376 -2.2780 -2.2780 -2.1268 -2.1268 -1.5171 -1.5171 -1.4261 -1.4261 -1.0516 -1.0516 -0.7353 -0.7353 -0.5377 -0.5377 -0.3567 -0.3567 0.2422 0.2422 0.4000 0.4000 0.6677 0.6677 2.7300 2.7300 4.0739 4.0739 4.8041 4.8041 4.9987 4.9987 5.6611 5.6611 5.9787 5.9787 8.5511 8.5511 9.3086 9.3086 10.6551 10.6551 11.0228 11.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8569 0.5337 ( 11196 PWs) bands (ev): -13.1744 -13.1744 -13.1478 -13.1478 -10.4841 -10.4841 -9.8449 -9.8449 -2.2113 -2.2113 -2.0800 -2.0800 -1.4643 -1.4643 -1.3232 -1.3232 -0.9120 -0.9120 -0.7017 -0.7017 -0.3923 -0.3923 -0.2736 -0.2736 0.2391 0.2391 0.3740 0.3740 0.6462 0.6462 2.5327 2.5327 4.0729 4.0729 4.5466 4.5466 4.7751 4.7751 5.5167 5.5167 5.6457 5.6457 8.5745 8.5745 9.6825 9.6825 11.0535 11.0535 11.3116 11.3116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8569-1.7079 ( 11182 PWs) bands (ev): -13.2517 -13.2517 -13.1339 -13.1339 -10.4724 -10.4724 -9.8111 -9.8111 -2.2205 -2.2205 -1.9864 -1.9864 -1.4717 -1.4717 -1.3105 -1.3105 -0.8774 -0.8774 -0.5999 -0.5999 -0.3741 -0.3741 -0.1759 -0.1759 0.2074 0.2074 0.3819 0.3819 0.6202 0.6202 2.3554 2.3554 4.1363 4.1363 4.6347 4.6347 4.8089 4.8089 5.4986 5.4986 5.6519 5.6519 8.8952 8.8952 9.7582 9.7582 11.0284 11.0284 11.6559 11.6559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8569-1.3877 ( 11210 PWs) bands (ev): -13.3046 -13.3046 -13.1330 -13.1330 -10.4428 -10.4428 -9.7682 -9.7682 -2.2337 -2.2337 -1.9163 -1.9163 -1.5443 -1.5443 -1.3476 -1.3476 -0.9587 -0.9587 -0.5715 -0.5715 -0.3604 -0.3604 -0.2396 -0.2396 0.2058 0.2058 0.4557 0.4557 0.6080 0.6080 2.3020 2.3020 4.2016 4.2016 4.7326 4.7326 5.1855 5.1855 5.5747 5.5747 5.9530 5.9530 9.1958 9.1958 9.8164 9.8164 10.6289 10.6289 10.8745 10.8745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8569-1.0674 ( 11206 PWs) bands (ev): -13.2930 -13.2930 -13.1327 -13.1327 -10.4506 -10.4506 -9.7788 -9.7788 -2.2309 -2.2309 -1.9342 -1.9342 -1.5204 -1.5204 -1.3375 -1.3375 -0.9354 -0.9354 -0.5727 -0.5727 -0.3685 -0.3685 -0.2160 -0.2160 0.2038 0.2038 0.4360 0.4360 0.6099 0.6099 2.3094 2.3094 4.1867 4.1867 4.7196 4.7196 5.0679 5.0679 5.5641 5.5641 5.8526 5.8526 9.1310 9.1310 9.7748 9.7748 10.7200 10.7200 11.1223 11.1223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8569-0.7472 ( 11181 PWs) bands (ev): -13.2256 -13.2256 -13.1369 -13.1369 -10.4810 -10.4810 -9.8268 -9.8268 -2.2148 -2.2148 -2.0160 -2.0160 -1.4605 -1.4605 -1.3036 -1.3036 -0.8603 -0.8603 -0.6395 -0.6395 -0.3638 -0.3638 -0.1924 -0.1924 0.2193 0.2193 0.3650 0.3650 0.6289 0.6289 2.4008 2.4008 4.1082 4.1082 4.5528 4.5528 4.7690 4.7690 5.4540 5.4540 5.6245 5.6245 8.7681 8.7681 9.7524 9.7524 11.1622 11.1622 11.6087 11.6088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6250-0.2135 ( 11193 PWs) bands (ev): -13.2416 -13.2416 -13.1132 -13.1132 -10.4365 -10.4365 -9.8469 -9.8469 -2.3033 -2.3033 -1.9842 -1.9842 -1.4550 -1.4550 -1.3615 -1.3615 -1.0189 -1.0189 -0.6370 -0.6370 -0.4271 -0.4271 -0.3044 -0.3044 0.2296 0.2296 0.4075 0.4075 0.6384 0.6384 2.6917 2.6917 4.0307 4.0307 4.5855 4.5855 4.9449 4.9449 5.4974 5.4974 5.9583 5.9583 8.5043 8.5043 9.7600 9.7600 11.0992 11.0992 11.3801 11.3801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6250 0.1067 ( 11185 PWs) bands (ev): -13.2505 -13.2505 -13.1090 -13.1090 -10.4270 -10.4270 -9.8416 -9.8416 -2.3220 -2.3220 -1.9718 -1.9718 -1.4754 -1.4754 -1.3808 -1.3808 -1.0338 -1.0338 -0.6289 -0.6289 -0.4554 -0.4554 -0.3119 -0.3119 0.2260 0.2260 0.4067 0.4067 0.6381 0.6381 2.7147 2.7147 4.0294 4.0294 4.6081 4.6081 5.0691 5.0691 5.5085 5.5085 6.0631 6.0631 8.5666 8.5666 9.6851 9.6851 11.1302 11.1302 11.2892 11.2894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6250 0.4270 ( 11188 PWs) bands (ev): -13.2113 -13.2113 -13.1307 -13.1307 -10.4650 -10.4650 -9.8587 -9.8587 -2.2544 -2.2544 -2.0152 -2.0152 -1.4245 -1.4245 -1.2993 -1.2993 -0.9333 -0.9333 -0.6812 -0.6812 -0.3461 -0.3461 -0.2702 -0.2702 0.2395 0.2395 0.3917 0.3917 0.6407 0.6407 2.6068 2.6068 4.0390 4.0390 4.4831 4.4831 4.6882 4.6882 5.4556 5.4556 5.6798 5.6798 8.4099 8.4099 9.8749 9.8749 11.1416 11.1416 11.5310 11.5310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6250 0.7472 ( 11180 PWs) bands (ev): -13.1781 -13.1781 -13.1581 -13.1581 -10.4916 -10.4916 -9.8469 -9.8469 -2.2185 -2.2185 -2.0384 -2.0384 -1.4412 -1.4412 -1.2875 -1.2875 -0.8072 -0.8072 -0.7150 -0.7150 -0.3262 -0.3262 -0.2153 -0.2153 0.2260 0.2260 0.3417 0.3417 0.6365 0.6365 2.4494 2.4494 4.0939 4.0939 4.4684 4.4684 4.6782 4.6782 5.4087 5.4087 5.5619 5.5619 8.5421 8.5421 9.8236 9.8236 11.3656 11.3656 11.4185 11.4185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6250-1.4944 ( 11179 PWs) bands (ev): -13.2231 -13.2231 -13.1293 -13.1293 -10.4795 -10.4795 -9.8037 -9.8037 -2.2160 -2.2160 -2.0290 -2.0290 -1.5476 -1.5476 -1.3520 -1.3520 -0.9161 -0.9161 -0.6788 -0.6788 -0.4237 -0.4237 -0.2844 -0.2844 0.2508 0.2508 0.3924 0.3924 0.6415 0.6415 2.3872 2.3872 4.1814 4.1814 4.5667 4.5667 5.1104 5.1104 5.5177 5.5177 5.8412 5.8412 8.9152 8.9152 9.5700 9.5700 10.6753 10.6753 11.4535 11.4536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6250-1.1742 ( 11170 PWs) bands (ev): -13.2313 -13.2313 -13.1255 -13.1255 -10.4745 -10.4745 -9.7938 -9.7938 -2.2145 -2.2145 -2.0239 -2.0239 -1.5845 -1.5845 -1.3639 -1.3639 -0.9383 -0.9383 -0.6926 -0.6926 -0.4387 -0.4387 -0.3007 -0.3007 0.2570 0.2570 0.4117 0.4117 0.6450 0.6450 2.3852 2.3852 4.1976 4.1976 4.5814 4.5814 5.2257 5.2257 5.5316 5.5316 5.9449 5.9449 9.0378 9.0378 9.4772 9.4772 10.5072 10.5072 11.3746 11.3746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6250-0.8540 ( 11183 PWs) bands (ev): -13.1949 -13.1949 -13.1456 -13.1456 -10.4905 -10.4905 -9.8332 -9.8332 -2.2171 -2.2171 -2.0380 -2.0380 -1.4655 -1.4655 -1.3093 -1.3093 -0.8456 -0.8456 -0.6799 -0.6799 -0.3670 -0.3670 -0.2225 -0.2225 0.2281 0.2281 0.3482 0.3482 0.6356 0.6356 2.4153 2.4153 4.1260 4.1260 4.5130 4.5130 4.7902 4.7902 5.4537 5.4537 5.6101 5.6101 8.6521 8.6521 9.7566 9.7566 11.1573 11.1573 11.4949 11.4949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6250-0.5337 ( 11187 PWs) bands (ev): -13.1932 -13.1932 -13.1439 -13.1439 -10.4783 -10.4783 -9.8602 -9.8602 -2.2354 -2.2354 -2.0272 -2.0272 -1.4224 -1.4224 -1.2794 -1.2794 -0.8631 -0.8631 -0.7141 -0.7141 -0.3013 -0.3013 -0.2622 -0.2622 0.2405 0.2405 0.3714 0.3714 0.6410 0.6410 2.5518 2.5518 4.0486 4.0486 4.4297 4.4297 4.6396 4.6396 5.4216 5.4216 5.5887 5.5887 8.4148 8.4148 9.8855 9.8855 11.2168 11.2168 11.5640 11.5640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3931-0.0000 ( 11185 PWs) bands (ev): -13.3280 -13.3280 -13.1165 -13.1165 -10.3776 -10.3776 -9.8278 -9.8278 -2.3644 -2.3644 -1.8225 -1.8225 -1.4671 -1.4671 -1.3449 -1.3449 -1.0705 -1.0705 -0.5796 -0.5796 -0.3778 -0.3778 -0.2334 -0.2334 0.2255 0.2255 0.4551 0.4551 0.6123 0.6123 2.7114 2.7114 3.9744 3.9744 4.6418 4.6418 5.1076 5.1076 5.6300 5.6300 6.0834 6.0834 8.4835 8.4835 10.2450 10.2450 10.6720 10.6720 11.3841 11.3841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3931 0.3202 ( 11199 PWs) bands (ev): -13.2922 -13.2922 -13.1179 -13.1179 -10.4096 -10.4096 -9.8464 -9.8464 -2.3219 -2.3219 -1.8874 -1.8874 -1.4102 -1.4102 -1.3246 -1.3246 -1.0166 -1.0166 -0.6141 -0.6141 -0.4030 -0.4030 -0.1970 -0.1970 0.2475 0.2475 0.4457 0.4457 0.6249 0.6249 2.6840 2.6840 3.9908 3.9908 4.5665 4.5665 4.8024 4.8024 5.6001 5.6001 5.8158 5.8158 8.4016 8.4016 10.1338 10.1338 10.8375 10.8375 11.8623 11.8624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3931 0.6405 ( 11195 PWs) bands (ev): -13.2123 -13.2123 -13.1298 -13.1298 -10.4629 -10.4629 -9.8607 -9.8607 -2.2622 -2.2622 -2.0085 -2.0085 -1.4204 -1.4204 -1.2985 -1.2985 -0.9384 -0.9384 -0.6808 -0.6808 -0.3441 -0.3441 -0.2743 -0.2743 0.2397 0.2397 0.3924 0.3924 0.6403 0.6403 2.6175 2.6175 4.0458 4.0458 4.4757 4.4757 4.6829 4.6829 5.4550 5.4550 5.6847 5.6847 8.3697 8.3697 9.9030 9.9030 11.1379 11.1379 11.5410 11.5410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3931 0.9607 ( 11170 PWs) bands (ev): -13.1533 -13.1533 -13.1440 -13.1440 -10.4792 -10.4792 -9.8334 -9.8334 -2.2424 -2.2424 -2.1145 -2.1145 -1.5262 -1.5262 -1.3773 -1.3773 -1.0086 -1.0086 -0.7089 -0.7089 -0.5048 -0.5048 -0.3374 -0.3374 0.2533 0.2533 0.3869 0.3869 0.6649 0.6649 2.5973 2.5973 4.1335 4.1335 4.6522 4.6522 4.9957 4.9957 5.6876 5.6876 5.7621 5.7621 8.4958 8.4958 9.5309 9.5309 10.5351 10.5351 11.2529 11.2529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3931-1.2809 ( 11188 PWs) bands (ev): -13.1663 -13.1663 -13.1198 -13.1198 -10.4738 -10.4738 -9.8100 -9.8100 -2.2377 -2.2377 -2.1571 -2.1571 -1.6471 -1.6471 -1.4000 -1.4000 -1.0679 -1.0679 -0.7841 -0.7841 -0.5733 -0.5733 -0.3672 -0.3672 0.2785 0.2785 0.4205 0.4205 0.6887 0.6887 2.6216 2.6216 4.1762 4.1762 4.7009 4.7009 5.2925 5.2925 5.7612 5.7612 6.0089 6.0089 8.5900 8.5900 9.2534 9.2534 10.1668 10.1668 11.2593 11.2593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3224 0.4270 ( 11178 PWs) bands (ev): -13.2628 -13.2628 -13.1244 -13.1244 -10.4439 -10.4439 -9.8398 -9.8398 -2.2665 -2.2665 -1.9536 -1.9536 -1.4276 -1.4276 -1.3052 -1.3052 -0.9552 -0.9552 -0.6242 -0.6242 -0.3869 -0.3869 -0.1930 -0.1930 0.2417 0.2417 0.4204 0.4204 0.6295 0.6295 2.5579 2.5579 4.0351 4.0351 4.5477 4.5477 4.7458 4.7458 5.5380 5.5380 5.6974 5.6974 8.5648 8.5648 9.9429 9.9429 10.9678 10.9678 11.7865 11.7866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3224 0.7472 ( 11194 PWs) bands (ev): -13.1826 -13.1826 -13.1401 -13.1401 -10.4769 -10.4769 -9.8520 -9.8520 -2.2257 -2.2257 -2.0710 -2.0710 -1.4508 -1.4508 -1.3219 -1.3219 -0.9369 -0.9369 -0.6954 -0.6954 -0.3850 -0.3850 -0.2858 -0.2858 0.2356 0.2356 0.3835 0.3835 0.6464 0.6464 2.5877 2.5877 4.0472 4.0472 4.5642 4.5642 4.7263 4.7263 5.5000 5.5000 5.6803 5.6803 8.5095 8.5095 9.7146 9.7146 11.1575 11.1575 11.2217 11.2217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3224 1.0674 ( 11180 PWs) bands (ev): -13.1662 -13.1662 -13.1249 -13.1249 -10.4718 -10.4718 -9.8269 -9.8269 -2.2353 -2.2353 -2.1518 -2.1518 -1.5606 -1.5606 -1.4012 -1.4012 -1.0490 -1.0490 -0.7511 -0.7511 -0.5368 -0.5368 -0.3542 -0.3542 0.2642 0.2642 0.4076 0.4076 0.6718 0.6718 2.6515 2.6515 4.1128 4.1128 4.7201 4.7201 5.0931 5.0931 5.7161 5.7161 5.9098 5.9098 8.6052 8.6052 9.2923 9.2923 10.4906 10.4906 11.1371 11.1371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3224 1.3877 ( 11189 PWs) bands (ev): -13.1706 -13.1706 -13.1170 -13.1170 -10.4681 -10.4681 -9.8198 -9.8198 -2.2481 -2.2481 -2.1564 -2.1564 -1.5958 -1.5958 -1.4139 -1.4139 -1.0676 -1.0676 -0.7837 -0.7837 -0.5560 -0.5560 -0.3610 -0.3610 0.2714 0.2714 0.4156 0.4156 0.6785 0.6785 2.6681 2.6681 4.1271 4.1271 4.7368 4.7368 5.2028 5.2028 5.7315 5.7315 6.0126 6.0126 8.6574 8.6574 9.1594 9.1594 10.3799 10.3799 11.1659 11.1659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3224-0.8540 ( 11176 PWs) bands (ev): -13.1623 -13.1623 -13.1456 -13.1456 -10.4784 -10.4784 -9.8458 -9.8458 -2.2215 -2.2215 -2.1077 -2.1077 -1.4772 -1.4772 -1.3513 -1.3513 -0.9759 -0.9759 -0.7015 -0.7015 -0.4466 -0.4466 -0.3093 -0.3093 0.2413 0.2413 0.3875 0.3875 0.6536 0.6536 2.6066 2.6066 4.0687 4.0687 4.6462 4.6462 4.8004 4.8004 5.5962 5.5962 5.7080 5.7080 8.5269 8.5269 9.5967 9.5967 10.9129 10.9129 11.1441 11.1441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3224-0.5337 ( 11194 PWs) bands (ev): -13.2358 -13.2358 -13.1280 -13.1280 -10.4590 -10.4590 -9.8489 -9.8489 -2.2488 -2.2488 -1.9922 -1.9922 -1.4272 -1.4272 -1.2959 -1.2959 -0.9270 -0.9270 -0.6550 -0.6550 -0.3648 -0.3648 -0.2188 -0.2188 0.2425 0.2425 0.4018 0.4018 0.6359 0.6359 2.5642 2.5642 4.0292 4.0292 4.4940 4.4940 4.7095 4.7095 5.4777 5.4777 5.6658 5.6658 8.5275 8.5275 9.8820 9.8820 11.0825 11.0825 11.7054 11.7054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3224-0.2135 ( 11195 PWs) bands (ev): -13.3057 -13.3057 -13.1218 -13.1218 -10.4133 -10.4133 -9.8166 -9.8166 -2.3037 -2.3037 -1.8850 -1.8850 -1.4583 -1.4583 -1.3393 -1.3393 -1.0214 -1.0214 -0.5859 -0.5859 -0.3883 -0.3883 -0.2062 -0.2062 0.2328 0.2328 0.4506 0.4506 0.6163 0.6163 2.5530 2.5530 4.0535 4.0535 4.6485 4.6485 4.9779 4.9779 5.6017 5.6017 5.9166 5.9166 8.6651 8.6651 10.0350 10.0350 10.7373 10.7373 11.4604 11.4605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3224 0.1067 ( 11200 PWs) bands (ev): -13.3177 -13.3177 -13.1217 -13.1217 -10.4033 -10.4033 -9.8083 -9.8083 -2.3164 -2.3164 -1.8621 -1.8621 -1.4781 -1.4781 -1.3499 -1.3499 -1.0432 -1.0432 -0.5781 -0.5781 -0.3775 -0.3775 -0.2237 -0.2237 0.2299 0.2299 0.4576 0.4576 0.6123 0.6123 2.5528 2.5528 4.0597 4.0597 4.6674 4.6674 5.0981 5.0981 5.6109 5.6109 6.0177 6.0177 8.7014 8.7014 10.0745 10.0745 10.6686 10.6686 11.2371 11.2371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0906 0.6405 ( 11194 PWs) bands (ev): -13.2330 -13.2330 -13.1206 -13.1206 -10.4586 -10.4586 -9.8247 -9.8247 -2.2488 -2.2488 -2.0189 -2.0189 -1.4950 -1.4950 -1.3619 -1.3619 -0.9811 -0.9811 -0.6609 -0.6609 -0.4223 -0.4223 -0.2894 -0.2894 0.2454 0.2454 0.4082 0.4082 0.6402 0.6402 2.5355 2.5355 4.0905 4.0905 4.5790 4.5790 5.0213 5.0213 5.5082 5.5082 5.9057 5.9057 8.7946 8.7946 9.5586 9.5586 10.9582 10.9582 11.3775 11.3775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0906 0.9607 ( 11193 PWs) bands (ev): -13.1478 -13.1478 -13.1212 -13.1212 -10.4641 -10.4641 -9.8292 -9.8292 -2.2579 -2.2579 -2.2080 -2.2080 -1.5712 -1.5712 -1.4387 -1.4387 -1.1015 -1.1015 -0.7897 -0.7897 -0.5801 -0.5801 -0.3832 -0.3832 0.2604 0.2604 0.4119 0.4119 0.6835 0.6835 2.7738 2.7738 4.0905 4.0905 4.9151 4.9151 5.0583 5.0583 5.8366 5.8366 5.9679 5.9679 8.5284 8.5284 9.0897 9.0897 10.4555 10.4555 10.9559 10.9559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0906 1.2809 ( 11205 PWs) bands (ev): -13.1326 -13.1326 -13.1083 -13.1083 -10.4551 -10.4551 -9.8186 -9.8186 -2.3185 -2.3185 -2.2688 -2.2688 -1.6386 -1.6386 -1.4784 -1.4784 -1.1387 -1.1387 -0.9325 -0.9325 -0.6035 -0.6035 -0.4104 -0.4104 0.2679 0.2679 0.4179 0.4179 0.7077 0.7077 2.9078 2.9078 4.1075 4.1075 5.0780 5.0780 5.2130 5.2130 5.9970 5.9970 6.1226 6.1226 8.4297 8.4297 8.7575 8.7575 10.2141 10.2141 11.0795 11.0795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0906-0.3202 ( 11204 PWs) bands (ev): -13.3280 -13.3280 -13.1316 -13.1316 -10.4164 -10.4164 -9.7801 -9.7801 -2.2778 -2.2778 -1.8679 -1.8679 -1.4986 -1.4986 -1.3403 -1.3403 -0.9981 -0.9981 -0.5793 -0.5793 -0.3447 -0.3447 -0.1866 -0.1866 0.2064 0.2064 0.4708 0.4708 0.6027 0.6027 2.3905 2.3905 4.1391 4.1391 4.8189 4.8189 5.0364 5.0364 5.6919 5.6919 5.8946 5.8946 8.9100 8.9100 10.0763 10.0763 10.4563 10.4563 11.2970 11.2970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0906 0.0000 ( 11207 PWs) bands (ev): -13.3692 -13.3692 -13.1400 -13.1400 -10.3886 -10.3886 -9.7505 -9.7505 -2.3002 -2.3002 -1.7925 -1.7925 -1.5426 -1.5426 -1.3517 -1.3517 -1.0346 -1.0346 -0.5927 -0.5927 -0.2648 -0.2648 -0.1985 -0.1985 0.1801 0.1801 0.5132 0.5132 0.5915 0.5915 2.3555 2.3555 4.1678 4.1678 4.9903 4.9903 5.2101 5.2101 5.8276 5.8276 6.0364 6.0364 8.8859 8.8859 10.0324 10.0324 10.5207 10.5207 11.0005 11.0006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1413 0.8540 ( 11196 PWs) bands (ev): -13.1722 -13.1722 -13.1144 -13.1144 -10.4666 -10.4666 -9.8171 -9.8171 -2.2536 -2.2536 -2.1570 -2.1570 -1.6091 -1.6091 -1.4181 -1.4181 -1.0735 -1.0735 -0.7970 -0.7970 -0.5621 -0.5621 -0.3623 -0.3623 0.2739 0.2739 0.4186 0.4186 0.6809 0.6809 2.6742 2.6742 4.1323 4.1323 4.7426 4.7426 5.2427 5.2427 5.7365 5.7365 6.0511 6.0511 8.6848 8.6848 9.1031 9.1031 10.3412 10.3412 11.1819 11.1819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1413 1.1742 ( 11204 PWs) bands (ev): -13.1222 -13.1222 -13.1071 -13.1071 -10.4526 -10.4526 -9.8145 -9.8145 -2.3475 -2.3475 -2.2908 -2.2908 -1.6698 -1.6698 -1.4922 -1.4922 -1.1272 -1.1272 -0.9931 -0.9931 -0.6124 -0.6124 -0.4225 -0.4225 0.2630 0.2630 0.4222 0.4222 0.7206 0.7206 2.9610 2.9610 4.1200 4.1200 5.1400 5.1400 5.2584 5.2584 6.0944 6.0944 6.1332 6.1332 8.2911 8.2911 8.7458 8.7458 10.0735 10.0735 11.1043 11.1043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1413 1.4944 ( 11204 PWs) bands (ev): -13.1288 -13.1288 -13.1119 -13.1119 -10.4571 -10.4571 -9.8166 -9.8166 -2.3051 -2.3051 -2.2766 -2.2766 -1.6547 -1.6547 -1.4713 -1.4713 -1.1462 -1.1462 -0.9095 -0.9095 -0.6177 -0.6177 -0.4112 -0.4112 0.2672 0.2672 0.4223 0.4223 0.7116 0.7116 2.8922 2.8922 4.1209 4.1209 5.0343 5.0343 5.2542 5.2542 6.0300 6.0300 6.0859 6.0859 8.3732 8.3732 8.8377 8.8377 10.1363 10.1363 11.0492 11.0492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1413 1.8147 ( 11189 PWs) bands (ev): -13.2037 -13.2037 -13.1164 -13.1164 -10.4672 -10.4672 -9.8114 -9.8114 -2.2407 -2.2407 -2.0837 -2.0837 -1.5858 -1.5858 -1.3964 -1.3964 -1.0115 -1.0115 -0.7584 -0.7584 -0.4992 -0.4992 -0.3314 -0.3314 0.2706 0.2706 0.4162 0.4162 0.6628 0.6628 2.5561 2.5561 4.1447 4.1447 4.6346 4.6346 5.2363 5.2363 5.6086 5.6086 6.0315 6.0315 8.8983 8.8983 9.2190 9.2190 10.4675 10.4675 11.3986 11.3988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1413-0.4270 ( 11203 PWs) bands (ev): -13.3086 -13.3086 -13.1332 -13.1332 -10.4399 -10.4399 -9.7644 -9.7644 -2.2345 -2.2345 -1.9095 -1.9095 -1.5539 -1.5539 -1.3514 -1.3514 -0.9675 -0.9675 -0.5713 -0.5713 -0.3572 -0.3572 -0.2484 -0.2484 0.2067 0.2067 0.4628 0.4628 0.6074 0.6074 2.3000 2.3000 4.2068 4.2068 4.7369 4.7369 5.2298 5.2298 5.5781 5.5781 5.9919 5.9919 9.2152 9.2152 9.8454 9.8454 10.5973 10.5973 10.7744 10.7744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1413-0.1067 ( 11218 PWs) bands (ev): -13.3760 -13.3760 -13.1513 -13.1513 -10.4018 -10.4018 -9.7152 -9.7152 -2.2466 -2.2466 -1.8087 -1.8087 -1.5963 -1.5963 -1.3495 -1.3495 -0.9839 -0.9839 -0.5866 -0.5866 -0.2567 -0.2567 -0.2182 -0.2182 0.1412 0.1412 0.5370 0.5370 0.5972 0.5972 2.2234 2.2234 4.2604 4.2604 5.1288 5.1288 5.2857 5.2857 5.8755 5.8755 6.0291 6.0291 9.1092 9.1092 9.8508 9.8508 10.5418 10.5418 10.9239 10.9240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1413 0.2135 ( 11221 PWs) bands (ev): -13.3614 -13.3614 -13.1469 -13.1469 -10.4114 -10.4114 -9.7270 -9.7270 -2.2436 -2.2436 -1.8333 -1.8333 -1.5792 -1.5792 -1.3478 -1.3478 -0.9762 -0.9762 -0.5803 -0.5803 -0.2723 -0.2723 -0.2245 -0.2245 0.1547 0.1547 0.5238 0.5238 0.5916 0.5916 2.2350 2.2350 4.2482 4.2482 5.0349 5.0349 5.2533 5.2533 5.7986 5.7986 6.0024 6.0024 9.1486 9.1486 10.0031 10.0031 10.4059 10.4059 10.8564 10.8564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1413 0.5337 ( 11199 PWs) bands (ev): -13.2745 -13.2745 -13.1261 -13.1261 -10.4533 -10.4533 -9.7839 -9.7839 -2.2318 -2.2318 -1.9589 -1.9589 -1.5556 -1.5556 -1.3617 -1.3617 -0.9686 -0.9686 -0.6100 -0.6100 -0.4016 -0.4016 -0.2744 -0.2744 0.2360 0.2360 0.4353 0.4353 0.6250 0.6250 2.3632 2.3632 4.1830 4.1830 4.6303 4.6303 5.2284 5.2284 5.5213 5.5213 5.9999 5.9999 9.2044 9.2044 9.5556 9.5556 10.7014 10.7014 10.9676 10.9676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0181-0.2135 ( 11198 PWs) bands (ev): -13.1353 -13.1353 -13.1179 -13.1179 -10.4602 -10.4602 -9.8243 -9.8243 -2.3112 -2.3112 -2.2164 -2.2164 -1.6131 -1.6131 -1.4679 -1.4679 -1.1074 -1.1074 -0.8293 -0.8293 -0.6082 -0.6082 -0.4122 -0.4122 0.2522 0.2522 0.4098 0.4098 0.7021 0.7021 2.8363 2.8363 4.1205 4.1205 4.9891 4.9891 5.1576 5.1576 5.9110 5.9110 6.0397 6.0397 8.3647 8.3647 9.0771 9.0771 10.1655 10.1655 10.9804 10.9804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0181 0.1067 ( 11208 PWs) bands (ev): -13.1368 -13.1368 -13.1073 -13.1073 -10.4541 -10.4541 -9.8226 -9.8226 -2.3499 -2.3499 -2.2270 -2.2270 -1.6245 -1.6245 -1.4972 -1.4972 -1.0886 -1.0886 -0.9061 -0.9061 -0.5997 -0.5997 -0.4267 -0.4267 0.2441 0.2441 0.4094 0.4094 0.7101 0.7101 2.9025 2.9025 4.1156 4.1156 5.1031 5.1031 5.1666 5.1666 5.9237 5.9237 6.1409 6.1409 8.3260 8.3260 8.9711 8.9711 10.1021 10.1021 10.9511 10.9511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0181 0.4270 ( 11186 PWs) bands (ev): -13.1620 -13.1620 -13.1288 -13.1288 -10.4757 -10.4757 -9.8230 -9.8230 -2.2370 -2.2370 -2.1434 -2.1434 -1.5779 -1.5779 -1.3938 -1.3938 -1.0421 -1.0421 -0.7460 -0.7460 -0.5407 -0.5407 -0.3564 -0.3564 0.2678 0.2678 0.4037 0.4037 0.6752 0.6752 2.6194 2.6194 4.1431 4.1431 4.6896 4.6896 5.1332 5.1332 5.7331 5.7331 5.8801 5.8801 8.5614 8.5614 9.3617 9.3617 10.3749 10.3749 11.2313 11.2313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0181 0.7472 ( 11193 PWs) bands (ev): -13.2562 -13.2562 -13.1324 -13.1324 -10.4736 -10.4736 -9.7863 -9.7863 -2.2124 -2.2124 -1.9819 -1.9819 -1.5422 -1.5422 -1.3412 -1.3412 -0.8953 -0.8953 -0.6105 -0.6105 -0.3897 -0.3897 -0.2502 -0.2502 0.2185 0.2185 0.4029 0.4029 0.6234 0.6234 2.2976 2.2976 4.2065 4.2065 4.6235 4.6235 5.1046 5.1046 5.5000 5.5000 5.8292 5.8292 9.1203 9.1203 9.6337 9.6337 10.8268 10.8268 11.1192 11.1192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0181-1.4944 ( 11209 PWs) bands (ev): -13.3370 -13.3370 -13.1475 -13.1475 -10.4388 -10.4388 -9.7271 -9.7271 -2.2046 -2.2046 -1.8854 -1.8854 -1.5824 -1.5824 -1.3404 -1.3404 -0.9021 -0.9021 -0.5652 -0.5652 -0.2984 -0.2984 -0.2306 -0.2306 0.1296 0.1296 0.5012 0.5012 0.5901 0.5901 2.1731 2.1731 4.2817 4.2817 5.0212 5.0212 5.1650 5.1650 5.7313 5.7313 5.8721 5.8721 9.3913 9.3913 10.0121 10.0121 10.2253 10.2253 10.9955 10.9955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0181-1.1742 ( 11218 PWs) bands (ev): -13.3506 -13.3506 -13.1511 -13.1511 -10.4302 -10.4302 -9.7150 -9.7150 -2.2012 -2.2012 -1.8682 -1.8682 -1.6020 -1.6020 -1.3436 -1.3436 -0.9135 -0.9135 -0.5689 -0.5689 -0.2828 -0.2828 -0.2435 -0.2435 0.1218 0.1218 0.5241 0.5241 0.5905 0.5905 2.1640 2.1640 4.2955 4.2955 5.0622 5.0622 5.2493 5.2493 5.7674 5.7674 5.9412 5.9412 9.3761 9.3761 10.0235 10.0235 10.2455 10.2455 10.8645 10.8646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0181-0.8540 ( 11206 PWs) bands (ev): -13.2879 -13.2879 -13.1371 -13.1371 -10.4633 -10.4633 -9.7658 -9.7658 -2.2103 -2.2103 -1.9429 -1.9429 -1.5465 -1.5465 -1.3365 -1.3365 -0.8896 -0.8896 -0.5687 -0.5687 -0.3593 -0.3593 -0.2254 -0.2254 0.1794 0.1794 0.4294 0.4294 0.6070 0.6070 2.2338 2.2338 4.2342 4.2342 4.7461 4.7461 5.1053 5.1053 5.5488 5.5488 5.8251 5.8251 9.2952 9.2952 9.7083 9.7083 10.7185 10.7185 11.0221 11.0221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.0181-0.5337 ( 11181 PWs) bands (ev): -13.1909 -13.1909 -13.1282 -13.1282 -10.4801 -10.4801 -9.8161 -9.8161 -2.2231 -2.2231 -2.0842 -2.0842 -1.5605 -1.5605 -1.3690 -1.3690 -0.9688 -0.9688 -0.7293 -0.7293 -0.4750 -0.4750 -0.3206 -0.3206 0.2664 0.2664 0.3959 0.3959 0.6589 0.6589 2.4979 2.4979 4.1605 4.1605 4.5906 4.5906 5.1206 5.1206 5.6010 5.6010 5.8588 5.8588 8.7224 8.7224 9.4824 9.4824 10.5147 10.5147 11.4485 11.4486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7862-0.0000 ( 11190 PWs) bands (ev): -13.1856 -13.1856 -13.1023 -13.1023 -10.4447 -10.4447 -9.8390 -9.8390 -2.3464 -2.3464 -2.1065 -2.1065 -1.5119 -1.5119 -1.4844 -1.4844 -1.0340 -1.0340 -0.7742 -0.7742 -0.5579 -0.5579 -0.3739 -0.3739 0.2159 0.2159 0.3829 0.3829 0.6746 0.6746 2.8264 2.8264 4.0729 4.0729 4.8772 4.8772 5.1225 5.1225 5.6458 5.6458 6.1498 6.1498 8.4944 8.4944 9.2619 9.2619 10.4756 10.4756 11.0134 11.0134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7862 0.3202 ( 11188 PWs) bands (ev): -13.1713 -13.1713 -13.1268 -13.1268 -10.4669 -10.4669 -9.8455 -9.8455 -2.2742 -2.2742 -2.0995 -2.0995 -1.4857 -1.4857 -1.3941 -1.3941 -1.0266 -1.0266 -0.6863 -0.6863 -0.5098 -0.5098 -0.3403 -0.3403 0.2307 0.2307 0.3866 0.3866 0.6615 0.6615 2.6867 2.6867 4.0910 4.0910 4.7537 4.7537 4.8677 4.8677 5.6070 5.6070 5.8643 5.8643 8.4208 8.4208 9.5663 9.5663 10.6781 10.6781 11.1215 11.1215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7862 0.6405 ( 11205 PWs) bands (ev): -13.1932 -13.1932 -13.1471 -13.1471 -10.4924 -10.4924 -9.8313 -9.8313 -2.2213 -2.2213 -2.0327 -2.0327 -1.4679 -1.4679 -1.3100 -1.3100 -0.8375 -0.8375 -0.6783 -0.6783 -0.3684 -0.3684 -0.2192 -0.2192 0.2262 0.2262 0.3418 0.3418 0.6346 0.6346 2.3980 2.3980 4.1432 4.1432 4.5120 4.5120 4.8004 4.8004 5.4522 5.4522 5.6045 5.6045 8.6419 8.6419 9.7733 9.7733 11.1532 11.1532 11.5004 11.5004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7862 0.9607 ( 11208 PWs) bands (ev): -13.2681 -13.2681 -13.1385 -13.1385 -10.4771 -10.4771 -9.7782 -9.7782 -2.2107 -2.2107 -1.9615 -1.9615 -1.5219 -1.5219 -1.3248 -1.3248 -0.8460 -0.8460 -0.5689 -0.5689 -0.3642 -0.3642 -0.1912 -0.1912 0.1673 0.1673 0.3901 0.3901 0.6084 0.6084 2.2261 2.2261 4.2283 4.2283 4.7348 4.7348 4.9659 4.9659 5.5190 5.5190 5.7005 5.7005 9.1697 9.1697 9.7209 9.7209 10.8845 10.8845 11.3203 11.3204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7862-1.2809 ( 11208 PWs) bands (ev): -13.3012 -13.3012 -13.1396 -13.1396 -10.4584 -10.4584 -9.7455 -9.7455 -2.1952 -2.1952 -1.9272 -1.9272 -1.5979 -1.5979 -1.3472 -1.3472 -0.8993 -0.8993 -0.5704 -0.5704 -0.3458 -0.3458 -0.2700 -0.2700 0.1708 0.1708 0.4641 0.4641 0.6055 0.6055 2.1986 2.1986 4.2718 4.2718 4.7700 4.7700 5.2793 5.2793 5.5582 5.5582 5.9531 5.9531 9.4901 9.4901 9.7481 9.7481 10.5762 10.5762 10.6256 10.6256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5543 0.2135 ( 11193 PWs) bands (ev): -13.2416 -13.2416 -13.1132 -13.1132 -10.4365 -10.4365 -9.8469 -9.8469 -2.3033 -2.3033 -1.9842 -1.9842 -1.4550 -1.4550 -1.3615 -1.3615 -1.0189 -1.0189 -0.6370 -0.6370 -0.4271 -0.4271 -0.3044 -0.3044 0.2296 0.2296 0.4075 0.4075 0.6384 0.6384 2.6917 2.6917 4.0307 4.0307 4.5855 4.5855 4.9449 4.9449 5.4974 5.4974 5.9583 5.9583 8.5043 8.5043 9.7600 9.7600 11.0992 11.0992 11.3801 11.3801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5543 0.5337 ( 11187 PWs) bands (ev): -13.1932 -13.1932 -13.1439 -13.1439 -10.4783 -10.4783 -9.8602 -9.8602 -2.2354 -2.2354 -2.0272 -2.0272 -1.4224 -1.4224 -1.2794 -1.2794 -0.8631 -0.8631 -0.7141 -0.7141 -0.3013 -0.3013 -0.2622 -0.2622 0.2405 0.2405 0.3714 0.3714 0.6410 0.6410 2.5518 2.5518 4.0486 4.0486 4.4297 4.4297 4.6396 4.6396 5.4216 5.4216 5.5887 5.5887 8.4148 8.4148 9.8855 9.8855 11.2168 11.2168 11.5640 11.5640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5543 0.8540 ( 11183 PWs) bands (ev): -13.1949 -13.1949 -13.1456 -13.1456 -10.4905 -10.4905 -9.8332 -9.8332 -2.2171 -2.2171 -2.0380 -2.0380 -1.4655 -1.4655 -1.3093 -1.3093 -0.8456 -0.8456 -0.6799 -0.6799 -0.3670 -0.3670 -0.2225 -0.2225 0.2281 0.2281 0.3482 0.3482 0.6356 0.6356 2.4153 2.4153 4.1260 4.1260 4.5130 4.5130 4.7902 4.7902 5.4537 5.4537 5.6101 5.6101 8.6521 8.6521 9.7566 9.7566 11.1573 11.1573 11.4949 11.4949 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5543 1.1742 ( 11170 PWs) bands (ev): -13.2313 -13.2313 -13.1255 -13.1255 -10.4745 -10.4745 -9.7938 -9.7938 -2.2145 -2.2145 -2.0239 -2.0239 -1.5845 -1.5845 -1.3639 -1.3639 -0.9383 -0.9383 -0.6926 -0.6926 -0.4387 -0.4387 -0.3007 -0.3007 0.2570 0.2570 0.4117 0.4117 0.6450 0.6450 2.3852 2.3852 4.1976 4.1976 4.5814 4.5814 5.2257 5.2257 5.5316 5.5316 5.9449 5.9449 9.0378 9.0378 9.4772 9.4772 10.5072 10.5072 11.3746 11.3746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5543-1.0674 ( 11179 PWs) bands (ev): -13.2231 -13.2231 -13.1293 -13.1293 -10.4795 -10.4795 -9.8037 -9.8037 -2.2160 -2.2160 -2.0290 -2.0290 -1.5476 -1.5476 -1.3520 -1.3520 -0.9161 -0.9161 -0.6788 -0.6788 -0.4237 -0.4237 -0.2844 -0.2844 0.2508 0.2508 0.3924 0.3924 0.6415 0.6415 2.3872 2.3872 4.1814 4.1814 4.5667 4.5667 5.1104 5.1104 5.5177 5.5177 5.8412 5.8412 8.9152 8.9152 9.5700 9.5700 10.6753 10.6753 11.4535 11.4536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5543-0.7472 ( 11180 PWs) bands (ev): -13.1781 -13.1781 -13.1581 -13.1581 -10.4916 -10.4916 -9.8469 -9.8469 -2.2185 -2.2185 -2.0384 -2.0384 -1.4412 -1.4412 -1.2875 -1.2875 -0.8072 -0.8072 -0.7150 -0.7150 -0.3262 -0.3262 -0.2153 -0.2153 0.2260 0.2260 0.3417 0.3417 0.6365 0.6365 2.4494 2.4494 4.0939 4.0939 4.4684 4.4684 4.6782 4.6782 5.4087 5.4087 5.5619 5.5619 8.5421 8.5421 9.8236 9.8236 11.3656 11.3656 11.4185 11.4185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5543-0.4270 ( 11188 PWs) bands (ev): -13.2113 -13.2113 -13.1307 -13.1307 -10.4650 -10.4650 -9.8587 -9.8587 -2.2544 -2.2544 -2.0152 -2.0152 -1.4245 -1.4245 -1.2993 -1.2993 -0.9333 -0.9333 -0.6812 -0.6812 -0.3461 -0.3461 -0.2702 -0.2702 0.2395 0.2395 0.3917 0.3917 0.6407 0.6407 2.6068 2.6068 4.0390 4.0390 4.4831 4.4831 4.6882 4.6882 5.4556 5.4556 5.6798 5.6798 8.4099 8.4099 9.8749 9.8749 11.1416 11.1416 11.5310 11.5310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5543-0.1067 ( 11185 PWs) bands (ev): -13.2505 -13.2505 -13.1090 -13.1090 -10.4270 -10.4270 -9.8416 -9.8416 -2.3220 -2.3220 -1.9718 -1.9718 -1.4754 -1.4754 -1.3808 -1.3808 -1.0338 -1.0338 -0.6289 -0.6289 -0.4554 -0.4554 -0.3119 -0.3119 0.2260 0.2260 0.4067 0.4067 0.6381 0.6381 2.7147 2.7147 4.0294 4.0294 4.6081 4.6081 5.0691 5.0691 5.5085 5.5085 6.0631 6.0631 8.5666 8.5666 9.6851 9.6851 11.1302 11.1302 11.2893 11.2893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4837-0.6405 ( 11182 PWs) bands (ev): -13.1757 -13.1757 -13.1593 -13.1593 -10.4874 -10.4874 -9.8564 -9.8564 -2.2004 -2.2004 -2.0579 -2.0579 -1.4324 -1.4324 -1.2752 -1.2752 -0.7938 -0.7938 -0.7526 -0.7526 -0.2876 -0.2876 -0.2463 -0.2463 0.2330 0.2330 0.3589 0.3589 0.6424 0.6424 2.5151 2.5151 4.0198 4.0198 4.4370 4.4370 4.6350 4.6350 5.3964 5.3964 5.5554 5.5554 8.5430 8.5430 9.8026 9.8026 11.3266 11.3266 11.4428 11.4428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4837-0.3202 ( 11193 PWs) bands (ev): -13.2200 -13.2200 -13.1275 -13.1275 -10.4682 -10.4682 -9.8353 -9.8353 -2.2320 -2.2320 -2.0338 -2.0338 -1.4682 -1.4682 -1.3337 -1.3337 -0.9447 -0.9447 -0.6638 -0.6638 -0.3947 -0.3947 -0.2679 -0.2679 0.2402 0.2402 0.3950 0.3950 0.6397 0.6397 2.5278 2.5278 4.0705 4.0705 4.5508 4.5508 4.8672 4.8672 5.4881 5.4881 5.7693 5.7693 8.6909 8.6909 9.6658 9.6658 11.0592 11.0592 11.4701 11.4701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4837-0.0000 ( 11191 PWs) bands (ev): -13.2444 -13.2444 -13.1154 -13.1154 -10.4489 -10.4489 -9.8141 -9.8141 -2.2663 -2.2663 -2.0018 -2.0018 -1.5275 -1.5275 -1.3890 -1.3890 -1.0091 -1.0091 -0.6696 -0.6696 -0.4463 -0.4463 -0.3037 -0.3037 0.2511 0.2511 0.4186 0.4186 0.6413 0.6413 2.5439 2.5439 4.1088 4.1088 4.6023 4.6023 5.1859 5.1859 5.5248 5.5248 6.0492 6.0492 8.9545 8.9545 9.3924 9.3924 10.8078 10.8078 11.3020 11.3020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7156-0.4270 ( 11176 PWs) bands (ev): -13.1623 -13.1623 -13.1456 -13.1456 -10.4784 -10.4784 -9.8458 -9.8458 -2.2215 -2.2215 -2.1077 -2.1077 -1.4772 -1.4772 -1.3513 -1.3513 -0.9759 -0.9759 -0.7015 -0.7015 -0.4466 -0.4466 -0.3093 -0.3093 0.2413 0.2413 0.3875 0.3875 0.6536 0.6536 2.6066 2.6066 4.0687 4.0687 4.6462 4.6462 4.8004 4.8004 5.5962 5.5962 5.7080 5.7080 8.5269 8.5269 9.5967 9.5967 10.9129 10.9129 11.1441 11.1441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7156-0.1067 ( 11186 PWs) bands (ev): -13.1799 -13.1799 -13.1086 -13.1086 -10.4545 -10.4545 -9.8333 -9.8333 -2.3041 -2.3041 -2.1257 -2.1257 -1.5344 -1.5344 -1.4528 -1.4528 -1.0567 -1.0567 -0.7744 -0.7744 -0.5508 -0.5508 -0.3644 -0.3644 0.2426 0.2426 0.3998 0.3998 0.6724 0.6724 2.7657 2.7657 4.0779 4.0779 4.8233 4.8233 5.1148 5.1148 5.6749 5.6749 6.0824 6.0824 8.6082 8.6082 9.1597 9.1597 10.5758 10.5758 11.0621 11.0621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7156 0.2135 ( 11193 PWs) bands (ev): -13.1751 -13.1751 -13.1167 -13.1167 -10.4611 -10.4611 -9.8376 -9.8376 -2.2780 -2.2780 -2.1268 -2.1268 -1.5171 -1.5171 -1.4261 -1.4261 -1.0516 -1.0516 -0.7353 -0.7353 -0.5377 -0.5377 -0.3567 -0.3567 0.2422 0.2422 0.4000 0.4000 0.6677 0.6677 2.7300 2.7300 4.0739 4.0739 4.8041 4.8041 4.9987 4.9987 5.6611 5.6611 5.9787 5.9787 8.5511 8.5511 9.3086 9.3086 10.6551 10.6551 11.0228 11.0228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7156 0.5337 ( 11196 PWs) bands (ev): -13.1744 -13.1744 -13.1478 -13.1478 -10.4841 -10.4841 -9.8449 -9.8449 -2.2113 -2.2113 -2.0800 -2.0800 -1.4643 -1.4643 -1.3232 -1.3232 -0.9120 -0.9120 -0.7017 -0.7017 -0.3923 -0.3923 -0.2736 -0.2736 0.2391 0.2391 0.3740 0.3740 0.6462 0.6462 2.5327 2.5327 4.0729 4.0729 4.5466 4.5466 4.7751 4.7751 5.5167 5.5167 5.6457 5.6457 8.5745 8.5745 9.6825 9.6825 11.0535 11.0535 11.3116 11.3116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7156-1.7079 ( 11182 PWs) bands (ev): -13.2517 -13.2517 -13.1339 -13.1339 -10.4724 -10.4724 -9.8111 -9.8111 -2.2205 -2.2205 -1.9864 -1.9864 -1.4717 -1.4717 -1.3105 -1.3105 -0.8774 -0.8774 -0.5999 -0.5999 -0.3741 -0.3741 -0.1759 -0.1759 0.2074 0.2074 0.3819 0.3819 0.6202 0.6202 2.3554 2.3554 4.1363 4.1363 4.6347 4.6347 4.8089 4.8089 5.4986 5.4986 5.6519 5.6519 8.8952 8.8952 9.7582 9.7582 11.0284 11.0284 11.6559 11.6559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7156-1.3877 ( 11210 PWs) bands (ev): -13.3046 -13.3046 -13.1330 -13.1330 -10.4428 -10.4428 -9.7682 -9.7682 -2.2337 -2.2337 -1.9163 -1.9163 -1.5443 -1.5443 -1.3476 -1.3476 -0.9587 -0.9587 -0.5715 -0.5715 -0.3604 -0.3604 -0.2396 -0.2396 0.2058 0.2058 0.4557 0.4557 0.6080 0.6080 2.3020 2.3020 4.2016 4.2016 4.7326 4.7326 5.1855 5.1855 5.5747 5.5747 5.9530 5.9530 9.1958 9.1958 9.8164 9.8164 10.6289 10.6289 10.8745 10.8745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7156-1.0674 ( 11206 PWs) bands (ev): -13.2930 -13.2930 -13.1327 -13.1327 -10.4506 -10.4506 -9.7788 -9.7788 -2.2309 -2.2309 -1.9342 -1.9342 -1.5204 -1.5204 -1.3375 -1.3375 -0.9354 -0.9354 -0.5727 -0.5727 -0.3685 -0.3685 -0.2160 -0.2160 0.2038 0.2038 0.4360 0.4360 0.6099 0.6099 2.3094 2.3094 4.1867 4.1867 4.7196 4.7196 5.0679 5.0679 5.5641 5.5641 5.8526 5.8526 9.1310 9.1310 9.7748 9.7748 10.7200 10.7200 11.1223 11.1223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.7156-0.7472 ( 11181 PWs) bands (ev): -13.2256 -13.2256 -13.1369 -13.1369 -10.4810 -10.4810 -9.8268 -9.8268 -2.2148 -2.2148 -2.0160 -2.0160 -1.4605 -1.4605 -1.3036 -1.3036 -0.8603 -0.8603 -0.6395 -0.6395 -0.3638 -0.3638 -0.1924 -0.1924 0.2193 0.2193 0.3650 0.3650 0.6289 0.6289 2.4008 2.4008 4.1082 4.1082 4.5528 4.5528 4.7690 4.7690 5.4540 5.4540 5.6245 5.6245 8.7681 8.7681 9.7524 9.7524 11.1622 11.1622 11.6087 11.6087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9474-0.2135 ( 11198 PWs) bands (ev): -13.1353 -13.1353 -13.1179 -13.1179 -10.4602 -10.4602 -9.8243 -9.8243 -2.3112 -2.3112 -2.2164 -2.2164 -1.6131 -1.6131 -1.4679 -1.4679 -1.1074 -1.1074 -0.8293 -0.8293 -0.6082 -0.6082 -0.4122 -0.4122 0.2522 0.2522 0.4098 0.4098 0.7021 0.7021 2.8363 2.8363 4.1205 4.1205 4.9891 4.9891 5.1576 5.1576 5.9110 5.9110 6.0397 6.0397 8.3647 8.3647 9.0771 9.0771 10.1655 10.1655 10.9804 10.9804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9474 0.1067 ( 11208 PWs) bands (ev): -13.1368 -13.1368 -13.1073 -13.1073 -10.4541 -10.4541 -9.8226 -9.8226 -2.3499 -2.3499 -2.2270 -2.2270 -1.6245 -1.6245 -1.4972 -1.4972 -1.0886 -1.0886 -0.9061 -0.9061 -0.5997 -0.5997 -0.4267 -0.4267 0.2441 0.2441 0.4094 0.4094 0.7101 0.7101 2.9025 2.9025 4.1156 4.1156 5.1031 5.1031 5.1666 5.1666 5.9237 5.9237 6.1409 6.1409 8.3260 8.3260 8.9711 8.9711 10.1021 10.1021 10.9511 10.9511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9474 0.4270 ( 11186 PWs) bands (ev): -13.1620 -13.1620 -13.1288 -13.1288 -10.4757 -10.4757 -9.8230 -9.8230 -2.2370 -2.2370 -2.1434 -2.1434 -1.5779 -1.5779 -1.3938 -1.3938 -1.0421 -1.0421 -0.7460 -0.7460 -0.5407 -0.5407 -0.3564 -0.3564 0.2678 0.2678 0.4037 0.4037 0.6752 0.6752 2.6194 2.6194 4.1431 4.1431 4.6896 4.6896 5.1332 5.1332 5.7331 5.7331 5.8801 5.8801 8.5614 8.5614 9.3617 9.3617 10.3749 10.3749 11.2313 11.2313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9474 0.7472 ( 11193 PWs) bands (ev): -13.2562 -13.2562 -13.1324 -13.1324 -10.4736 -10.4736 -9.7863 -9.7863 -2.2124 -2.2124 -1.9819 -1.9819 -1.5422 -1.5422 -1.3412 -1.3412 -0.8953 -0.8953 -0.6105 -0.6105 -0.3897 -0.3897 -0.2502 -0.2502 0.2185 0.2185 0.4029 0.4029 0.6234 0.6234 2.2976 2.2976 4.2065 4.2065 4.6235 4.6235 5.1046 5.1046 5.5000 5.5000 5.8292 5.8292 9.1203 9.1203 9.6337 9.6337 10.8268 10.8268 11.1192 11.1192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9474-1.4944 ( 11209 PWs) bands (ev): -13.3370 -13.3370 -13.1475 -13.1475 -10.4388 -10.4388 -9.7271 -9.7271 -2.2046 -2.2046 -1.8854 -1.8854 -1.5824 -1.5824 -1.3404 -1.3404 -0.9021 -0.9021 -0.5652 -0.5652 -0.2984 -0.2984 -0.2306 -0.2306 0.1296 0.1296 0.5012 0.5012 0.5901 0.5901 2.1731 2.1731 4.2817 4.2817 5.0212 5.0212 5.1650 5.1650 5.7313 5.7313 5.8721 5.8721 9.3913 9.3913 10.0121 10.0121 10.2253 10.2253 10.9955 10.9955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9474-1.1742 ( 11218 PWs) bands (ev): -13.3506 -13.3506 -13.1511 -13.1511 -10.4302 -10.4302 -9.7150 -9.7150 -2.2012 -2.2012 -1.8682 -1.8682 -1.6020 -1.6020 -1.3436 -1.3436 -0.9135 -0.9135 -0.5689 -0.5689 -0.2828 -0.2828 -0.2435 -0.2435 0.1218 0.1218 0.5241 0.5241 0.5905 0.5905 2.1640 2.1640 4.2955 4.2955 5.0622 5.0622 5.2493 5.2493 5.7674 5.7674 5.9412 5.9412 9.3761 9.3761 10.0235 10.0235 10.2455 10.2455 10.8645 10.8646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9474-0.8540 ( 11206 PWs) bands (ev): -13.2879 -13.2879 -13.1371 -13.1371 -10.4633 -10.4633 -9.7658 -9.7658 -2.2103 -2.2103 -1.9429 -1.9429 -1.5465 -1.5465 -1.3365 -1.3365 -0.8896 -0.8896 -0.5687 -0.5687 -0.3593 -0.3593 -0.2254 -0.2254 0.1794 0.1794 0.4294 0.4294 0.6070 0.6070 2.2338 2.2338 4.2342 4.2342 4.7461 4.7461 5.1053 5.1053 5.5488 5.5488 5.8251 5.8251 9.2952 9.2952 9.7083 9.7083 10.7185 10.7185 11.0221 11.0221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.9474-0.5337 ( 11181 PWs) bands (ev): -13.1909 -13.1909 -13.1282 -13.1282 -10.4801 -10.4801 -9.8161 -9.8161 -2.2231 -2.2231 -2.0842 -2.0842 -1.5605 -1.5605 -1.3690 -1.3690 -0.9688 -0.9688 -0.7293 -0.7293 -0.4750 -0.4750 -0.3206 -0.3206 0.2664 0.2664 0.3959 0.3959 0.6589 0.6589 2.4979 2.4979 4.1605 4.1605 4.5906 4.5906 5.1206 5.1206 5.6010 5.6010 5.8588 5.8588 8.7224 8.7224 9.4824 9.4824 10.5147 10.5147 11.4483 11.4483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2120-1.2809 ( 11228 PWs) bands (ev): -13.1216 -13.1216 -13.1039 -13.1039 -10.4510 -10.4510 -9.8134 -9.8134 -2.3847 -2.3847 -2.2709 -2.2709 -1.6899 -1.6899 -1.5153 -1.5153 -1.0556 -1.0556 -1.0213 -1.0213 -0.6265 -0.6265 -0.4413 -0.4413 0.2380 0.2380 0.4266 0.4266 0.7327 0.7327 2.9802 2.9802 4.1364 4.1364 5.1462 5.1462 5.3051 5.3051 6.0559 6.0559 6.1996 6.1996 8.1730 8.1730 8.8859 8.8859 9.9078 9.9078 10.7862 10.7862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2120-0.9607 ( 11176 PWs) bands (ev): -13.1400 -13.1400 -13.1196 -13.1196 -10.4669 -10.4669 -9.8139 -9.8139 -2.2687 -2.2687 -2.2207 -2.2207 -1.6642 -1.6642 -1.4338 -1.4338 -1.1226 -1.1226 -0.8029 -0.8029 -0.6327 -0.6327 -0.3966 -0.3966 0.2685 0.2685 0.4244 0.4244 0.7063 0.7063 2.7573 2.7573 4.1589 4.1589 4.8442 4.8442 5.2974 5.2974 5.9166 5.9166 6.0276 6.0276 8.4099 8.4099 9.1172 9.1172 10.0731 10.0731 11.0373 11.0373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2120-0.6405 ( 11170 PWs) bands (ev): -13.2323 -13.2323 -13.1259 -13.1259 -10.4762 -10.4762 -9.7867 -9.7867 -2.2081 -2.2081 -2.0215 -2.0215 -1.6113 -1.6113 -1.3646 -1.3646 -0.9326 -0.9326 -0.7026 -0.7026 -0.4446 -0.4446 -0.3073 -0.3073 0.2578 0.2578 0.4182 0.4182 0.6473 0.6473 2.3625 2.3625 4.2190 4.2190 4.5839 4.5839 5.2819 5.2819 5.5379 5.5379 5.9730 5.9730 9.0774 9.0774 9.4841 9.4841 10.3902 10.3902 11.3554 11.3554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2120-0.3202 ( 11234 PWs) bands (ev): -13.3304 -13.3304 -13.1475 -13.1475 -10.4452 -10.4452 -9.7236 -9.7236 -2.1896 -2.1896 -1.8953 -1.8953 -1.6064 -1.6064 -1.3441 -1.3441 -0.8932 -0.8932 -0.5610 -0.5610 -0.2978 -0.2978 -0.2669 -0.2669 0.1293 0.1293 0.5025 0.5025 0.5925 0.5925 2.1582 2.1582 4.2975 4.2975 4.9317 4.9317 5.2852 5.2852 5.6538 5.6538 5.9532 5.9532 9.4892 9.4892 10.0165 10.0165 10.2671 10.2671 10.7081 10.7081 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2120-2.5619 ( 11192 PWs) bands (ev): -13.3722 -13.3722 -13.1608 -13.1608 -10.4207 -10.4207 -9.6879 -9.6879 -2.1748 -2.1748 -1.8525 -1.8525 -1.6451 -1.6451 -1.3448 -1.3448 -0.9008 -0.9008 -0.5710 -0.5710 -0.2966 -0.2966 -0.2353 -0.2353 0.0873 0.0873 0.5473 0.5473 0.6124 0.6124 2.1273 2.1273 4.3365 4.3365 5.2008 5.2008 5.3543 5.3543 5.8656 5.8656 6.0083 6.0083 9.4107 9.4107 9.7746 9.7746 10.4292 10.4292 10.6623 10.6623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.1419 ev ! total energy = -243.44167962 Ry Harris-Foulkes estimate = -243.44167963 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -71.89279963 Ry hartree contribution = 60.68687309 Ry xc contribution = -59.51832278 Ry ewald contribution = -172.71743030 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Cs2HgO2.save init_run : 20.08s CPU 20.40s WALL ( 1 calls) electrons : 776.97s CPU 783.02s WALL ( 1 calls) Called by init_run: wfcinit : 19.34s CPU 19.52s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 668.77s CPU 673.63s WALL ( 11 calls) sum_band : 105.00s CPU 105.71s WALL ( 11 calls) v_of_rho : 0.24s CPU 0.25s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.23s CPU 0.23s WALL ( 12 calls) newd : 2.85s CPU 3.24s WALL ( 12 calls) mix_rho : 0.13s CPU 0.14s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.93s CPU 1.99s WALL ( 3036 calls) cegterg : 634.86s CPU 637.96s WALL ( 1452 calls) Called by sum_band: sum_band:bec : 2.14s CPU 2.19s WALL ( 1452 calls) addusdens : 0.49s CPU 0.81s WALL ( 11 calls) Called by *egterg: h_psi : 566.43s CPU 568.93s WALL ( 7983 calls) s_psi : 8.34s CPU 8.42s WALL ( 7983 calls) g_psi : 0.56s CPU 0.56s WALL ( 6399 calls) cdiaghg : 43.33s CPU 43.81s WALL ( 7851 calls) cegterg:over : 11.18s CPU 11.00s WALL ( 6399 calls) cegterg:upda : 11.23s CPU 11.54s WALL ( 6399 calls) cegterg:last : 4.22s CPU 4.24s WALL ( 1698 calls) cdiaghg:chol : 2.44s CPU 2.62s WALL ( 7851 calls) cdiaghg:inve : 1.51s CPU 1.55s WALL ( 7851 calls) cdiaghg:para : 2.40s CPU 2.52s WALL ( 15702 calls) Called by h_psi: h_psi:vloc : 535.52s CPU 537.89s WALL ( 7983 calls) h_psi:vnl : 30.03s CPU 30.21s WALL ( 7983 calls) add_vuspsi : 16.61s CPU 16.75s WALL ( 7983 calls) General routines calbec : 17.49s CPU 17.54s WALL ( 9435 calls) fft : 0.43s CPU 0.47s WALL ( 356 calls) ffts : 0.09s CPU 0.09s WALL ( 92 calls) fftw : 589.14s CPU 591.44s WALL ( 1029936 calls) interpolate : 0.20s CPU 0.22s WALL ( 92 calls) Parallel routines fft_scatter : 133.74s CPU 131.93s WALL ( 1030384 calls) PWSCF : 13m29.73s CPU 13m44.11s WALL This run was terminated on: 17:51:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=