Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:37:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 108 106 33 2430 2375 422 Max 109 107 34 2431 2398 424 Sum 3897 3845 1207 87501 85853 15229 bravais-lattice index = 14 lattice parameter (alat) = 14.1017 a.u. unit-cell volume = 888.6375 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 14.101657 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.825621 celldm(5)= -0.825621 celldm(6)= 0.651242 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.651242 0.758870 0.000000 ) a(3) = ( -0.825621 -0.379435 0.417587 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.858174 1.197356 ) b(2) = ( 0.000000 1.317749 1.197356 ) b(3) = ( 0.000000 0.000000 2.394711 ) PseudoPot. # 1 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. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 O 6.00 15.99940 O( 1.00) Ni 10.00 58.69340 Ni( 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 0.2993389), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.5986778), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.8980166), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -1.1973555), wk = 0.0034722 k( 6) = ( 0.0000000 0.2196248 0.1995593), wk = 0.0069444 k( 7) = ( 0.0000000 0.2196248 0.4988981), wk = 0.0069444 k( 8) = ( 0.0000000 0.2196248 0.7982370), wk = 0.0069444 k( 9) = ( 0.0000000 0.2196248 1.0975759), wk = 0.0069444 k( 10) = ( 0.0000000 0.2196248 -0.9977963), wk = 0.0069444 k( 11) = ( 0.0000000 0.2196248 -0.6984574), wk = 0.0069444 k( 12) = ( 0.0000000 0.2196248 -0.3991185), wk = 0.0069444 k( 13) = ( 0.0000000 0.2196248 -0.0997796), wk = 0.0069444 k( 14) = ( 0.0000000 0.4392497 0.3991185), wk = 0.0069444 k( 15) = ( 0.0000000 0.4392497 0.6984574), wk = 0.0069444 k( 16) = ( 0.0000000 0.4392497 0.9977963), wk = 0.0069444 k( 17) = ( 0.0000000 0.4392497 1.2971351), wk = 0.0069444 k( 18) = ( 0.0000000 0.4392497 -0.7982370), wk = 0.0069444 k( 19) = ( 0.0000000 0.4392497 -0.4988981), wk = 0.0069444 k( 20) = ( 0.0000000 0.4392497 -0.1995593), wk = 0.0069444 k( 21) = ( 0.0000000 0.4392497 0.0997796), wk = 0.0069444 k( 22) = ( 0.0000000 -0.6588745 -0.5986778), wk = 0.0069444 k( 23) = ( 0.0000000 -0.6588745 -0.2993389), wk = 0.0138889 k( 24) = ( 0.0000000 -0.6588745 0.0000000), wk = 0.0069444 k( 25) = ( 0.1666667 -0.1430290 0.1995593), wk = 0.0069444 k( 26) = ( 0.1666667 -0.1430290 0.4988981), wk = 0.0069444 k( 27) = ( 0.1666667 -0.1430290 0.7982370), wk = 0.0069444 k( 28) = ( 0.1666667 -0.1430290 1.0975759), wk = 0.0069444 k( 29) = ( 0.1666667 -0.1430290 -0.9977963), wk = 0.0069444 k( 30) = ( 0.1666667 -0.1430290 -0.6984574), wk = 0.0069444 k( 31) = ( 0.1666667 -0.1430290 -0.3991185), wk = 0.0069444 k( 32) = ( 0.1666667 -0.1430290 -0.0997796), wk = 0.0069444 k( 33) = ( 0.1666667 0.0765958 0.3991185), wk = 0.0069444 k( 34) = ( 0.1666667 0.0765958 0.6984574), wk = 0.0069444 k( 35) = ( 0.1666667 0.0765958 0.9977963), wk = 0.0069444 k( 36) = ( 0.1666667 0.0765958 1.2971351), wk = 0.0069444 k( 37) = ( 0.1666667 0.0765958 -0.7982370), wk = 0.0069444 k( 38) = ( 0.1666667 0.0765958 -0.4988981), wk = 0.0069444 k( 39) = ( 0.1666667 0.0765958 -0.1995593), wk = 0.0069444 k( 40) = ( 0.1666667 0.0765958 0.0997796), wk = 0.0069444 k( 41) = ( 0.1666667 0.2962207 0.5986778), wk = 0.0138889 k( 42) = ( 0.1666667 0.2962207 0.8980166), wk = 0.0138889 k( 43) = ( 0.1666667 0.2962207 1.1973555), wk = 0.0069444 k( 44) = ( 0.1666667 0.2962207 -0.2993389), wk = 0.0138889 k( 45) = ( 0.1666667 0.2962207 0.0000000), wk = 0.0069444 k( 46) = ( 0.1666667 -0.8019035 -0.3991185), wk = 0.0069444 k( 47) = ( 0.1666667 -0.8019035 -0.0997796), wk = 0.0069444 k( 48) = ( 0.1666667 -0.8019035 0.1995593), wk = 0.0069444 k( 49) = ( 0.1666667 -0.8019035 0.4988981), wk = 0.0069444 k( 50) = ( 0.1666667 -0.8019035 -1.5964740), wk = 0.0069444 k( 51) = ( 0.1666667 -0.8019035 -1.2971351), wk = 0.0069444 k( 52) = ( 0.1666667 -0.8019035 -0.9977963), wk = 0.0069444 k( 53) = ( 0.1666667 -0.8019035 -0.6984574), wk = 0.0069444 k( 54) = ( 0.1666667 -0.5822787 -0.1995593), wk = 0.0069444 k( 55) = ( 0.1666667 -0.5822787 0.0997796), wk = 0.0069444 k( 56) = ( 0.1666667 -0.5822787 0.3991185), wk = 0.0069444 k( 57) = ( 0.1666667 -0.5822787 0.6984574), wk = 0.0069444 k( 58) = ( 0.1666667 -0.5822787 -1.3969148), wk = 0.0069444 k( 59) = ( 0.1666667 -0.5822787 -1.0975759), wk = 0.0069444 k( 60) = ( 0.1666667 -0.5822787 -0.7982370), wk = 0.0069444 k( 61) = ( 0.1666667 -0.5822787 -0.4988981), wk = 0.0069444 k( 62) = ( 0.1666667 -0.3626538 0.0000000), wk = 0.0069444 k( 63) = ( 0.1666667 -0.3626538 0.2993389), wk = 0.0138889 k( 64) = ( 0.1666667 -0.3626538 0.5986778), wk = 0.0138889 k( 65) = ( 0.1666667 -0.3626538 0.8980166), wk = 0.0138889 k( 66) = ( 0.1666667 -0.3626538 -1.1973555), wk = 0.0069444 k( 67) = ( 0.3333333 -0.2860580 0.3991185), wk = 0.0069444 k( 68) = ( 0.3333333 -0.2860580 0.6984574), wk = 0.0069444 k( 69) = ( 0.3333333 -0.2860580 0.9977963), wk = 0.0069444 k( 70) = ( 0.3333333 -0.2860580 1.2971351), wk = 0.0069444 k( 71) = ( 0.3333333 -0.2860580 -0.7982370), wk = 0.0069444 k( 72) = ( 0.3333333 -0.2860580 -0.4988981), wk = 0.0069444 k( 73) = ( 0.3333333 -0.2860580 -0.1995593), wk = 0.0069444 k( 74) = ( 0.3333333 -0.2860580 0.0997796), wk = 0.0069444 k( 75) = ( 0.3333333 -0.0664331 0.5986778), wk = 0.0138889 k( 76) = ( 0.3333333 -0.0664331 0.8980166), wk = 0.0138889 k( 77) = ( 0.3333333 -0.0664331 1.1973555), wk = 0.0069444 k( 78) = ( 0.3333333 -0.0664331 -0.2993389), wk = 0.0138889 k( 79) = ( 0.3333333 -0.0664331 0.0000000), wk = 0.0069444 k( 80) = ( 0.3333333 0.1531917 0.7982370), wk = 0.0069444 k( 81) = ( 0.3333333 0.1531917 1.0975759), wk = 0.0069444 k( 82) = ( 0.3333333 0.1531917 1.3969148), wk = 0.0069444 k( 83) = ( 0.3333333 0.1531917 1.6962536), wk = 0.0069444 k( 84) = ( 0.3333333 0.1531917 -0.3991185), wk = 0.0069444 k( 85) = ( 0.3333333 0.1531917 -0.0997796), wk = 0.0069444 k( 86) = ( 0.3333333 0.1531917 0.1995593), wk = 0.0069444 k( 87) = ( 0.3333333 0.1531917 0.4988981), wk = 0.0069444 k( 88) = ( 0.3333333 -0.9449325 -0.1995593), wk = 0.0069444 k( 89) = ( 0.3333333 -0.9449325 0.0997796), wk = 0.0069444 k( 90) = ( 0.3333333 -0.9449325 0.3991185), wk = 0.0069444 k( 91) = ( 0.3333333 -0.9449325 0.6984574), wk = 0.0069444 k( 92) = ( 0.3333333 -0.9449325 -1.3969148), wk = 0.0069444 k( 93) = ( 0.3333333 -0.9449325 -1.0975759), wk = 0.0069444 k( 94) = ( 0.3333333 -0.9449325 -0.7982370), wk = 0.0069444 k( 95) = ( 0.3333333 -0.9449325 -0.4988981), wk = 0.0069444 k( 96) = ( 0.3333333 -0.7253077 0.0000000), wk = 0.0069444 k( 97) = ( 0.3333333 -0.7253077 0.2993389), wk = 0.0138889 k( 98) = ( 0.3333333 -0.7253077 0.5986778), wk = 0.0138889 k( 99) = ( 0.3333333 -0.7253077 0.8980166), wk = 0.0138889 k( 100) = ( 0.3333333 -0.7253077 -1.1973555), wk = 0.0069444 k( 101) = ( 0.3333333 -0.5056828 0.1995593), wk = 0.0069444 k( 102) = ( 0.3333333 -0.5056828 0.4988981), wk = 0.0069444 k( 103) = ( 0.3333333 -0.5056828 0.7982370), wk = 0.0069444 k( 104) = ( 0.3333333 -0.5056828 1.0975759), wk = 0.0069444 k( 105) = ( 0.3333333 -0.5056828 -0.9977963), wk = 0.0069444 k( 106) = ( 0.3333333 -0.5056828 -0.6984574), wk = 0.0069444 k( 107) = ( 0.3333333 -0.5056828 -0.3991185), wk = 0.0069444 k( 108) = ( 0.3333333 -0.5056828 -0.0997796), wk = 0.0069444 k( 109) = ( -0.5000000 0.4290870 -0.5986778), wk = 0.0069444 k( 110) = ( -0.5000000 0.4290870 -0.2993389), wk = 0.0138889 k( 111) = ( -0.5000000 0.4290870 -0.0000000), wk = 0.0069444 k( 112) = ( -0.5000000 0.6487118 -0.3991185), wk = 0.0069444 k( 113) = ( -0.5000000 0.6487118 -0.0997796), wk = 0.0069444 k( 114) = ( -0.5000000 0.6487118 0.1995593), wk = 0.0069444 k( 115) = ( -0.5000000 0.6487118 0.4988981), wk = 0.0069444 k( 116) = ( -0.5000000 0.6487118 -1.5964740), wk = 0.0069444 k( 117) = ( -0.5000000 0.6487118 -1.2971351), wk = 0.0069444 k( 118) = ( -0.5000000 0.6487118 -0.9977963), wk = 0.0069444 k( 119) = ( -0.5000000 0.6487118 -0.6984574), wk = 0.0069444 k( 120) = ( -0.5000000 0.8683367 -0.1995593), wk = 0.0069444 k( 121) = ( -0.5000000 0.8683367 0.0997796), wk = 0.0069444 k( 122) = ( -0.5000000 0.8683367 0.3991185), wk = 0.0069444 k( 123) = ( -0.5000000 0.8683367 0.6984574), wk = 0.0069444 k( 124) = ( -0.5000000 0.8683367 -1.3969148), wk = 0.0069444 k( 125) = ( -0.5000000 0.8683367 -1.0975759), wk = 0.0069444 k( 126) = ( -0.5000000 0.8683367 -0.7982370), wk = 0.0069444 k( 127) = ( -0.5000000 0.8683367 -0.4988981), wk = 0.0069444 k( 128) = ( -0.5000000 -0.2297875 -1.1973555), wk = 0.0034722 k( 129) = ( -0.5000000 -0.2297875 -0.8980166), wk = 0.0069444 k( 130) = ( -0.5000000 -0.2297875 -0.5986778), wk = 0.0069444 k( 131) = ( -0.5000000 -0.2297875 -0.2993389), wk = 0.0069444 k( 132) = ( -0.5000000 -0.2297875 -2.3947110), 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: 87501 G-vectors FFT dimensions: ( 81, 81, 81) Smooth grid: 85853 G-vectors FFT dimensions: ( 81, 81, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 610, 48) NL pseudopotentials 0.87 Mb ( 305, 186) Each V/rho on FFT grid 0.30 Mb ( 19683) Each G-vector array 0.02 Mb ( 2431) G-vector shells 0.01 Mb ( 1109) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.79 Mb ( 610, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.27 Mb ( 186, 2, 48) Arrays for rho mixing 2.40 Mb ( 19683, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 39.92337, renormalised to 40.00000 Starting wfc are 54 randomized atomic wfcs total cpu time spent up to now is 20.1 secs per-process dynamical memory: 149.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 78.0 secs total energy = -243.46331215 Ry Harris-Foulkes estimate = -244.70506157 Ry estimated scf accuracy < 1.54320937 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-03, avg # of iterations = 5.1 total cpu time spent up to now is 147.4 secs total energy = -242.90315676 Ry Harris-Foulkes estimate = -245.62265689 Ry estimated scf accuracy < 8.13079701 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-03, avg # of iterations = 4.0 total cpu time spent up to now is 209.1 secs total energy = -244.04904160 Ry Harris-Foulkes estimate = -244.55843107 Ry estimated scf accuracy < 2.45267778 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-03, avg # of iterations = 2.4 total cpu time spent up to now is 257.9 secs total energy = -244.32235047 Ry Harris-Foulkes estimate = -244.33729520 Ry estimated scf accuracy < 0.05931008 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 4.3 total cpu time spent up to now is 312.0 secs total energy = -244.32849714 Ry Harris-Foulkes estimate = -244.33170411 Ry estimated scf accuracy < 0.00919690 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 4.3 total cpu time spent up to now is 371.6 secs total energy = -244.33032630 Ry Harris-Foulkes estimate = -244.33065597 Ry estimated scf accuracy < 0.00076955 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-06, avg # of iterations = 4.8 total cpu time spent up to now is 437.2 secs total energy = -244.33053576 Ry Harris-Foulkes estimate = -244.33054330 Ry estimated scf accuracy < 0.00003726 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-08, avg # of iterations = 4.3 total cpu time spent up to now is 504.8 secs total energy = -244.33055343 Ry Harris-Foulkes estimate = -244.33055391 Ry estimated scf accuracy < 0.00000111 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-09, avg # of iterations = 4.2 total cpu time spent up to now is 579.5 secs total energy = -244.33055421 Ry Harris-Foulkes estimate = -244.33055433 Ry estimated scf accuracy < 0.00000053 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 1.0 total cpu time spent up to now is 622.8 secs total energy = -244.33055429 Ry Harris-Foulkes estimate = -244.33055429 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 3.9 total cpu time spent up to now is 687.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10681 PWs) bands (ev): -14.4630 -14.4630 -14.1650 -14.1650 -11.5899 -11.5899 -11.1763 -11.1763 -3.3745 -3.3745 -2.6842 -2.6842 -2.1184 -2.1184 -1.6503 -1.6503 -1.2350 -1.2350 -1.1076 -1.1076 1.1111 1.1111 2.2887 2.2887 2.3914 2.3914 3.1406 3.1406 3.5617 3.5617 3.6463 3.6463 4.5953 4.5953 4.7274 4.7274 4.8171 4.8171 6.0576 6.0576 6.1510 6.1510 8.6194 8.6194 8.8575 8.8575 10.1213 10.1213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2993 ( 10717 PWs) bands (ev): -14.4220 -14.4220 -14.1589 -14.1589 -11.6195 -11.6195 -11.1946 -11.1946 -3.3457 -3.3457 -2.7494 -2.7494 -2.0945 -2.0945 -1.6384 -1.6384 -1.2933 -1.2933 -1.1462 -1.1462 1.1140 1.1140 2.1743 2.1743 2.3594 2.3594 3.1687 3.1687 3.3142 3.3142 3.5994 3.5994 4.6213 4.6213 4.8119 4.8119 4.8229 4.8229 5.9677 5.9677 6.1148 6.1148 8.7873 8.7873 9.2838 9.2838 10.2325 10.2325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5594 0.5594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5987 ( 10731 PWs) bands (ev): -14.3261 -14.3261 -14.1515 -14.1515 -11.6738 -11.6738 -11.2158 -11.2158 -3.3036 -3.3036 -2.9288 -2.9288 -2.1317 -2.1317 -1.6510 -1.6510 -1.5405 -1.5405 -1.2375 -1.2375 1.0960 1.0960 2.0068 2.0068 2.3737 2.3737 3.1919 3.1919 3.2330 3.2330 3.6075 3.6075 4.6550 4.6550 4.8323 4.8323 4.9489 4.9489 5.8717 5.8717 6.1154 6.1154 9.1126 9.1126 9.9786 9.9786 10.0578 10.0578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8980 ( 10747 PWs) bands (ev): -14.2369 -14.2369 -14.1546 -14.1546 -11.7010 -11.7010 -11.2048 -11.2048 -3.3166 -3.3166 -3.1701 -3.1701 -2.1573 -2.1573 -1.9006 -1.9006 -1.7424 -1.7424 -1.4146 -1.4146 1.0374 1.0374 2.1796 2.1796 2.4006 2.4006 3.2796 3.2796 3.5563 3.5563 3.6611 3.6611 4.6702 4.6702 4.8763 4.8763 5.1334 5.1334 5.9732 5.9732 6.1392 6.1392 8.6424 8.6424 9.5370 9.5370 10.0706 10.1063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4584 0.4584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.1974 ( 10736 PWs) bands (ev): -14.2025 -14.2025 -14.1590 -14.1590 -11.7031 -11.7031 -11.1907 -11.1907 -3.3378 -3.3378 -3.3004 -3.3004 -2.1425 -2.1425 -2.0715 -2.0715 -1.7717 -1.7717 -1.5384 -1.5384 1.0082 1.0082 2.3510 2.3510 2.4181 2.4181 3.2937 3.2937 3.6549 3.6549 3.8172 3.8172 4.6814 4.6814 4.9008 4.9008 5.2796 5.2796 6.0875 6.0875 6.1537 6.1537 8.1615 8.1615 9.3569 9.3569 9.9831 9.9831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2196 0.1996 ( 10712 PWs) bands (ev): -14.4233 -14.4233 -14.1630 -14.1630 -11.6242 -11.6242 -11.1874 -11.1874 -3.3343 -3.3343 -2.7498 -2.7498 -2.0631 -2.0631 -1.6473 -1.6473 -1.2777 -1.2777 -1.1516 -1.1516 1.1115 1.1115 2.2166 2.2166 2.3069 2.3069 3.1664 3.1664 3.4110 3.4110 3.5031 3.5031 4.6094 4.6094 4.7843 4.7843 4.8423 4.8423 5.9892 5.9892 6.0797 6.0797 8.8123 8.8123 9.2095 9.2095 10.2773 10.2773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2078 0.2078 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2196 0.4989 ( 10729 PWs) bands (ev): -14.3446 -14.3446 -14.1591 -14.1591 -11.6733 -11.6733 -11.2135 -11.2135 -3.2849 -3.2849 -2.8824 -2.8824 -2.0487 -2.0487 -1.6339 -1.6339 -1.4129 -1.4129 -1.2119 -1.2119 1.1063 1.1063 2.0301 2.0301 2.2864 2.2864 3.1418 3.1418 3.2268 3.2268 3.4677 3.4677 4.6299 4.6299 4.7913 4.7913 4.9384 4.9384 5.8720 5.8720 6.0459 6.0459 9.0071 9.0071 9.8399 9.8399 10.2047 10.2047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2196 0.7982 ( 10739 PWs) bands (ev): -14.2536 -14.2536 -14.1649 -14.1649 -11.7067 -11.7067 -11.2125 -11.2125 -3.2668 -3.2668 -3.0906 -3.0906 -2.0959 -2.0959 -1.7436 -1.7436 -1.6899 -1.6899 -1.3461 -1.3461 1.0601 1.0601 2.0890 2.0890 2.3175 2.3175 3.2649 3.2649 3.3980 3.3980 3.5093 3.5093 4.6589 4.6589 4.8289 4.8289 5.0465 5.0465 5.9140 5.9140 6.0641 6.0641 8.9731 8.9731 9.5200 9.5200 10.0707 10.0707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9851 0.9851 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2196 1.0976 ( 10739 PWs) bands (ev): -14.2050 -14.2050 -14.1722 -14.1722 -11.7099 -11.7099 -11.1934 -11.1934 -3.2878 -3.2878 -3.2594 -3.2594 -2.1398 -2.1398 -1.9431 -1.9431 -1.7533 -1.7533 -1.5143 -1.5143 1.0184 1.0184 2.3175 2.3175 2.3519 2.3519 3.2929 3.2929 3.5351 3.5351 3.7624 3.7624 4.6807 4.6807 4.8872 4.8872 5.1749 5.1749 6.0578 6.0578 6.0955 6.0955 8.3536 8.3536 9.3085 9.3085 10.1900 10.1900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0017 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2196-0.9978 ( 10745 PWs) bands (ev): -14.2144 -14.2144 -14.1709 -14.1709 -11.7104 -11.7104 -11.1987 -11.1987 -3.2805 -3.2805 -3.2203 -3.2203 -2.1281 -2.1281 -1.8989 -1.8989 -1.7457 -1.7457 -1.4719 -1.4719 1.0276 1.0276 2.2620 2.2620 2.3383 2.3383 3.2892 3.2892 3.5241 3.5241 3.6799 3.6799 4.6756 4.6756 4.8731 4.8731 5.1371 5.1371 6.0208 6.0208 6.0833 6.0833 8.5081 8.5081 9.3509 9.3509 10.1639 10.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0250 0.0250 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2196-0.6985 ( 10744 PWs) bands (ev): -14.2814 -14.2814 -14.1618 -14.1618 -11.6997 -11.6997 -11.2169 -11.2169 -3.2662 -3.2662 -3.0171 -3.0171 -2.0795 -2.0795 -1.6866 -1.6866 -1.6048 -1.6048 -1.2883 -1.2883 1.0791 1.0791 2.0257 2.0257 2.3062 2.3062 3.2299 3.2299 3.2877 3.2877 3.4896 3.4896 4.6492 4.6492 4.8093 4.8093 5.0075 5.0075 5.8766 5.8766 6.0555 6.0555 9.0956 9.0956 9.7031 9.7031 10.0818 10.0818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2196-0.3991 ( 10730 PWs) bands (ev): -14.3754 -14.3754 -14.1597 -14.1597 -11.6561 -11.6561 -11.2060 -11.2060 -3.3015 -3.3015 -2.8275 -2.8275 -2.0414 -2.0414 -1.6319 -1.6319 -1.3501 -1.3501 -1.1839 -1.1839 1.1112 1.1112 2.0915 2.0915 2.2811 2.2811 3.1727 3.1727 3.2274 3.2274 3.4657 3.4657 4.6211 4.6211 4.7901 4.7901 4.9049 4.9049 5.9046 5.9046 6.0478 6.0478 8.9305 8.9305 9.6317 9.6317 10.2761 10.2761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9924 0.9924 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2196-0.0998 ( 10729 PWs) bands (ev): -14.4366 -14.4366 -14.1644 -14.1644 -11.6144 -11.6144 -11.1808 -11.1808 -3.3447 -3.3447 -2.7289 -2.7289 -2.0814 -2.0814 -1.6501 -1.6501 -1.2606 -1.2606 -1.1471 -1.1471 1.1110 1.1110 2.2331 2.2331 2.3439 2.3439 3.1581 3.1581 3.4458 3.4458 3.5793 3.5793 4.6079 4.6079 4.7729 4.7729 4.8241 4.8241 6.0089 6.0089 6.1087 6.1087 8.7772 8.7772 9.0845 9.0845 10.2346 10.2346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0578 0.0578 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4392 0.3991 ( 10744 PWs) bands (ev): -14.3281 -14.3281 -14.1722 -14.1722 -11.6951 -11.6951 -11.2105 -11.2105 -3.2346 -3.2346 -2.9068 -2.9068 -1.9359 -1.9359 -1.6483 -1.6483 -1.3593 -1.3593 -1.2100 -1.2100 1.1051 1.1051 2.0598 2.0598 2.1240 2.1240 3.1229 3.1229 3.2597 3.2597 3.2913 3.2913 4.5905 4.5905 4.7628 4.7628 4.9446 4.9446 5.8597 5.8597 5.9558 5.9558 9.0668 9.0668 9.7985 9.7985 10.3564 10.3564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.7530 0.7530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4392 0.6985 ( 10737 PWs) bands (ev): -14.2553 -14.2553 -14.1899 -14.1899 -11.7231 -11.7231 -11.2195 -11.2195 -3.1826 -3.1826 -3.0423 -3.0423 -1.9344 -1.9344 -1.6985 -1.6985 -1.4773 -1.4773 -1.2773 -1.2773 1.0860 1.0860 2.0210 2.0210 2.1219 2.1219 3.1460 3.1460 3.2780 3.2780 3.2976 3.2976 4.6022 4.6022 4.7615 4.7615 4.9983 4.9983 5.8472 5.8472 5.9416 5.9416 9.1452 9.1452 9.7983 9.7983 10.1416 10.1416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8963 0.8963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4392 0.9978 ( 10743 PWs) bands (ev): -14.2317 -14.2317 -14.1863 -14.1863 -11.7201 -11.7201 -11.1996 -11.1996 -3.2159 -3.2159 -3.1354 -3.1354 -2.0521 -2.0521 -1.7392 -1.7392 -1.6885 -1.6885 -1.4078 -1.4078 1.0489 1.0489 2.1536 2.1536 2.2581 2.2581 3.2487 3.2487 3.3280 3.3280 3.6161 3.6161 4.6636 4.6636 4.8260 4.8260 5.0094 5.0094 5.9347 5.9347 6.0311 6.0311 8.8553 8.8553 9.4871 9.4871 10.2164 10.2164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9351 0.9351 0.0119 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4392 1.2971 ( 10754 PWs) bands (ev): -14.2344 -14.2344 -14.1807 -14.1807 -11.7173 -11.7173 -11.1940 -11.1940 -3.2403 -3.2403 -3.1389 -3.1389 -2.0819 -2.0819 -1.7461 -1.7461 -1.7228 -1.7228 -1.4368 -1.4368 1.0422 1.0422 2.1602 2.1602 2.3204 2.3204 3.2553 3.2553 3.3345 3.3345 3.7072 3.7072 4.6735 4.6735 4.8560 4.8560 5.0056 5.0056 5.9436 5.9436 6.0735 6.0735 8.7396 8.7396 9.4720 9.4720 10.2940 10.2940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8816 0.8816 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4392-0.7982 ( 10747 PWs) bands (ev): -14.2380 -14.2380 -14.1945 -14.1945 -11.7248 -11.7248 -11.2145 -11.2145 -3.1780 -3.1780 -3.0891 -3.0891 -1.9671 -1.9671 -1.7175 -1.7175 -1.5583 -1.5583 -1.3166 -1.3166 1.0725 1.0725 2.0842 2.0842 2.1337 2.1337 3.2054 3.2054 3.3057 3.3057 3.3598 3.3598 4.6234 4.6234 4.7731 4.7731 5.0066 5.0066 5.8806 5.8806 5.9546 5.9546 9.1283 9.1283 9.6228 9.6228 10.1141 10.1142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.7685 0.7685 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4392-0.4989 ( 10734 PWs) bands (ev): -14.3033 -14.3033 -14.1770 -14.1770 -11.7077 -11.7077 -11.2174 -11.2174 -3.2139 -3.2139 -2.9474 -2.9474 -1.9178 -1.9178 -1.6573 -1.6573 -1.3710 -1.3710 -1.2269 -1.2269 1.1031 1.1031 2.0181 2.0181 2.1085 2.1085 3.0849 3.0849 3.2509 3.2509 3.2760 3.2760 4.5851 4.5851 4.7586 4.7586 4.9674 4.9674 5.8375 5.8375 5.9404 5.9404 9.0819 9.0819 9.8855 9.8855 10.3390 10.3390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9045 0.9045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4392-0.1996 ( 10726 PWs) bands (ev): -14.3678 -14.3678 -14.1671 -14.1671 -11.6697 -11.6697 -11.1926 -11.1926 -3.2726 -3.2726 -2.8470 -2.8470 -2.0110 -2.0110 -1.6504 -1.6504 -1.3432 -1.3432 -1.2170 -1.2170 1.1038 1.1038 2.0797 2.0797 2.2628 2.2628 3.1670 3.1670 3.2616 3.2616 3.4945 3.4945 4.6168 4.6168 4.7781 4.7781 4.8850 4.8850 5.8998 5.8998 6.0385 6.0385 9.0999 9.0999 9.6033 9.6033 10.1860 10.1860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4392 0.0998 ( 10710 PWs) bands (ev): -14.3789 -14.3789 -14.1662 -14.1662 -11.6615 -11.6615 -11.1862 -11.1862 -3.2844 -3.2844 -2.8302 -2.8302 -2.0442 -2.0442 -1.6521 -1.6521 -1.3357 -1.3357 -1.2278 -1.2278 1.1033 1.1033 2.0808 2.0808 2.3192 2.3192 3.1691 3.1691 3.2637 3.2637 3.5944 3.5944 4.6295 4.6295 4.7912 4.7912 4.8519 4.8519 5.9084 5.9084 6.0809 6.0809 9.1327 9.1327 9.5443 9.5443 10.0764 10.0764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9901 0.9901 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6589-0.5987 ( 10730 PWs) bands (ev): -14.2497 -14.2497 -14.2062 -14.2062 -11.7319 -11.7319 -11.2224 -11.2224 -3.1328 -3.1328 -3.0408 -3.0408 -1.8189 -1.8189 -1.7242 -1.7242 -1.3249 -1.3249 -1.2714 -1.2714 1.0990 1.0990 1.9754 1.9754 2.0259 2.0259 3.0283 3.0283 3.1970 3.1970 3.2857 3.2857 4.5537 4.5537 4.7447 4.7447 4.9863 4.9863 5.8031 5.8031 5.9004 5.9004 9.1638 9.1638 9.9619 9.9619 10.3442 10.3442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6589-0.2993 ( 10728 PWs) bands (ev): -14.2838 -14.2838 -14.1826 -14.1826 -11.7165 -11.7165 -11.2059 -11.2059 -3.1952 -3.1952 -3.0000 -3.0000 -1.9485 -1.9485 -1.6945 -1.6945 -1.4416 -1.4416 -1.2864 -1.2864 1.0860 1.0860 2.0108 2.0108 2.1723 2.1723 3.1157 3.1157 3.2782 3.2782 3.4172 3.4172 4.6077 4.6077 4.7626 4.7626 4.9550 4.9550 5.8499 5.8499 5.9739 5.9739 9.2433 9.2433 9.7009 9.7009 10.3426 10.3426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.4455 0.4455 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6589 0.0000 ( 10740 PWs) bands (ev): -14.3063 -14.3063 -14.1706 -14.1706 -11.7009 -11.7009 -11.1894 -11.1894 -3.2433 -3.2433 -2.9738 -2.9738 -2.0586 -2.0586 -1.7011 -1.7011 -1.4944 -1.4944 -1.3325 -1.3325 1.0769 1.0769 2.0239 2.0239 2.3363 2.3363 3.1461 3.1461 3.2781 3.2781 3.6795 3.6795 4.6584 4.6584 4.8329 4.8329 4.8749 4.8749 5.8731 5.8731 6.0895 6.0895 9.3004 9.3004 9.5615 9.5615 10.2928 10.2928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1430 0.1996 ( 10712 PWs) bands (ev): -14.4233 -14.4233 -14.1630 -14.1630 -11.6242 -11.6242 -11.1874 -11.1874 -3.3343 -3.3343 -2.7498 -2.7498 -2.0631 -2.0631 -1.6473 -1.6473 -1.2777 -1.2777 -1.1516 -1.1516 1.1115 1.1115 2.2166 2.2166 2.3069 2.3069 3.1664 3.1664 3.4110 3.4110 3.5031 3.5031 4.6094 4.6094 4.7843 4.7843 4.8423 4.8423 5.9892 5.9892 6.0797 6.0797 8.8123 8.8123 9.2095 9.2095 10.2773 10.2773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2078 0.2078 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1430 0.4989 ( 10729 PWs) bands (ev): -14.3446 -14.3446 -14.1591 -14.1591 -11.6733 -11.6733 -11.2135 -11.2135 -3.2849 -3.2849 -2.8824 -2.8824 -2.0487 -2.0487 -1.6339 -1.6339 -1.4129 -1.4129 -1.2119 -1.2119 1.1063 1.1063 2.0301 2.0301 2.2864 2.2864 3.1418 3.1418 3.2268 3.2268 3.4677 3.4677 4.6299 4.6299 4.7913 4.7913 4.9384 4.9384 5.8720 5.8720 6.0459 6.0459 9.0071 9.0071 9.8399 9.8399 10.2047 10.2047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1430 0.7982 ( 10739 PWs) bands (ev): -14.2536 -14.2536 -14.1649 -14.1649 -11.7067 -11.7067 -11.2125 -11.2125 -3.2668 -3.2668 -3.0906 -3.0906 -2.0959 -2.0959 -1.7436 -1.7436 -1.6899 -1.6899 -1.3461 -1.3461 1.0601 1.0601 2.0890 2.0890 2.3175 2.3175 3.2649 3.2649 3.3980 3.3980 3.5093 3.5093 4.6589 4.6589 4.8289 4.8289 5.0465 5.0465 5.9140 5.9140 6.0641 6.0641 8.9731 8.9731 9.5200 9.5200 10.0707 10.0707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9851 0.9851 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1430 1.0976 ( 10739 PWs) bands (ev): -14.2050 -14.2050 -14.1722 -14.1722 -11.7099 -11.7099 -11.1934 -11.1934 -3.2878 -3.2878 -3.2594 -3.2594 -2.1398 -2.1398 -1.9431 -1.9431 -1.7533 -1.7533 -1.5143 -1.5143 1.0184 1.0184 2.3175 2.3175 2.3519 2.3519 3.2929 3.2929 3.5351 3.5351 3.7624 3.7624 4.6807 4.6807 4.8872 4.8872 5.1749 5.1749 6.0578 6.0578 6.0955 6.0955 8.3536 8.3536 9.3085 9.3085 10.1900 10.1900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0017 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1430-0.9978 ( 10745 PWs) bands (ev): -14.2144 -14.2144 -14.1709 -14.1709 -11.7104 -11.7104 -11.1987 -11.1987 -3.2805 -3.2805 -3.2203 -3.2203 -2.1281 -2.1281 -1.8989 -1.8989 -1.7457 -1.7457 -1.4719 -1.4719 1.0276 1.0276 2.2620 2.2620 2.3383 2.3383 3.2892 3.2892 3.5241 3.5241 3.6799 3.6799 4.6756 4.6756 4.8731 4.8731 5.1371 5.1371 6.0208 6.0208 6.0833 6.0833 8.5081 8.5081 9.3509 9.3509 10.1639 10.1639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0250 0.0250 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1430-0.6985 ( 10744 PWs) bands (ev): -14.2814 -14.2814 -14.1618 -14.1618 -11.6997 -11.6997 -11.2169 -11.2169 -3.2662 -3.2662 -3.0171 -3.0171 -2.0795 -2.0795 -1.6866 -1.6866 -1.6048 -1.6048 -1.2883 -1.2883 1.0791 1.0791 2.0257 2.0257 2.3062 2.3062 3.2299 3.2299 3.2877 3.2877 3.4896 3.4896 4.6492 4.6492 4.8093 4.8093 5.0075 5.0075 5.8766 5.8766 6.0555 6.0555 9.0956 9.0956 9.7031 9.7031 10.0818 10.0818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1430-0.3991 ( 10730 PWs) bands (ev): -14.3754 -14.3754 -14.1597 -14.1597 -11.6561 -11.6561 -11.2060 -11.2060 -3.3015 -3.3015 -2.8275 -2.8275 -2.0414 -2.0414 -1.6319 -1.6319 -1.3501 -1.3501 -1.1839 -1.1839 1.1112 1.1112 2.0915 2.0915 2.2811 2.2811 3.1727 3.1727 3.2274 3.2274 3.4657 3.4657 4.6211 4.6211 4.7901 4.7901 4.9049 4.9049 5.9046 5.9046 6.0478 6.0478 8.9305 8.9305 9.6317 9.6317 10.2761 10.2761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9924 0.9924 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1430-0.0998 ( 10729 PWs) bands (ev): -14.4366 -14.4366 -14.1644 -14.1644 -11.6144 -11.6144 -11.1808 -11.1808 -3.3447 -3.3447 -2.7289 -2.7289 -2.0814 -2.0814 -1.6501 -1.6501 -1.2606 -1.2606 -1.1471 -1.1471 1.1110 1.1110 2.2331 2.2331 2.3439 2.3439 3.1581 3.1581 3.4458 3.4458 3.5793 3.5793 4.6079 4.6079 4.7729 4.7729 4.8241 4.8241 6.0089 6.0089 6.1087 6.1087 8.7772 8.7772 9.0845 9.0845 10.2346 10.2346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0578 0.0578 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0766 0.3991 ( 10708 PWs) bands (ev): -14.3828 -14.3828 -14.1659 -14.1659 -11.6586 -11.6586 -11.1838 -11.1838 -3.2886 -3.2886 -2.8244 -2.8244 -2.0569 -2.0569 -1.6526 -1.6526 -1.3329 -1.3329 -1.2323 -1.2323 1.1031 1.1031 2.0806 2.0806 2.3403 2.3403 3.1690 3.1690 3.2646 3.2646 3.6332 3.6332 4.6347 4.6347 4.8034 4.8034 4.8312 4.8312 5.9104 5.9104 6.0982 6.0982 9.1488 9.1488 9.5233 9.5233 10.0317 10.0317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9885 0.9885 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0766 0.6985 ( 10744 PWs) bands (ev): -14.2841 -14.2841 -14.1596 -14.1596 -11.6973 -11.6973 -11.2057 -11.2057 -3.2771 -3.2771 -3.0262 -3.0262 -2.1154 -2.1154 -1.7190 -1.7190 -1.6280 -1.6280 -1.3301 -1.3301 1.0868 1.0868 2.0457 2.0457 2.3644 2.3644 3.2103 3.2103 3.2922 3.2922 3.6547 3.6547 4.6642 4.6642 4.8481 4.8481 4.9744 4.9744 5.8903 5.8903 6.1095 6.1095 9.3007 9.3007 9.3457 9.3457 10.1389 10.1390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0766 0.9978 ( 10755 PWs) bands (ev): -14.2144 -14.2144 -14.1603 -14.1603 -11.7044 -11.7044 -11.1964 -11.1964 -3.3182 -3.3182 -3.2448 -3.2448 -2.1556 -2.1556 -1.9563 -1.9563 -1.7732 -1.7732 -1.5101 -1.5101 1.0501 1.0501 2.2836 2.2836 2.3931 2.3931 3.2605 3.2605 3.6240 3.6240 3.7189 3.7189 4.6817 4.6817 4.8919 4.8919 5.2024 5.2024 6.0414 6.0414 6.1332 6.1332 8.5606 8.5606 8.9189 8.9189 10.3910 10.3910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0766 1.2971 ( 10744 PWs) bands (ev): -14.2050 -14.2050 -14.1598 -14.1598 -11.7034 -11.7034 -11.1925 -11.1925 -3.3300 -3.3300 -3.2872 -3.2872 -2.1608 -2.1608 -2.0100 -2.0100 -1.7797 -1.7797 -1.5507 -1.5507 1.0437 1.0437 2.3404 2.3404 2.4017 2.4017 3.2618 3.2618 3.6659 3.6659 3.7687 3.7687 4.6852 4.6852 4.8999 4.8999 5.2609 5.2609 6.0841 6.0841 6.1392 6.1392 8.3964 8.3964 8.8543 8.8543 10.4646 10.4647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0766-0.7982 ( 10747 PWs) bands (ev): -14.2548 -14.2548 -14.1598 -14.1598 -11.7028 -11.7028 -11.2049 -11.2049 -3.2877 -3.2877 -3.1053 -3.1053 -2.1317 -2.1317 -1.7804 -1.7804 -1.7203 -1.7203 -1.3871 -1.3871 1.0734 1.0734 2.1135 2.1135 2.3746 2.3746 3.2428 3.2428 3.3925 3.3925 3.6695 3.6695 4.6706 4.6706 4.8643 4.8643 5.0460 5.0460 5.9302 5.9302 6.1175 6.1175 9.0901 9.0901 9.1687 9.1687 10.1381 10.1381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9526 0.9526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0766-0.4989 ( 10729 PWs) bands (ev): -14.3505 -14.3505 -14.1627 -14.1627 -11.6743 -11.6743 -11.1947 -11.1947 -3.2782 -3.2782 -2.8823 -2.8823 -2.0746 -2.0746 -1.6598 -1.6598 -1.4074 -1.4074 -1.2587 -1.2587 1.1032 1.1032 2.0288 2.0288 2.3462 2.3462 3.1442 3.1442 3.2430 3.2430 3.6357 3.6357 4.6471 4.6471 4.8204 4.8204 4.8643 4.8643 5.8797 5.8797 6.0988 6.0988 9.2556 9.2556 9.6931 9.6931 9.9924 9.9924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0766-0.1996 ( 10719 PWs) bands (ev): -14.4328 -14.4328 -14.1732 -14.1732 -11.6290 -11.6290 -11.1605 -11.1605 -3.3140 -3.3140 -2.7435 -2.7435 -2.0540 -2.0540 -1.6608 -1.6608 -1.2513 -1.2513 -1.1962 -1.1962 1.0954 1.0954 2.2200 2.2200 2.3456 2.3456 3.1714 3.1714 3.4791 3.4791 3.6443 3.6443 4.6074 4.6074 4.7379 4.7379 4.8187 4.8187 6.0059 6.0059 6.1128 6.1128 8.9429 8.9429 9.0069 9.0069 10.2633 10.2633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0714 0.0714 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0766 0.0998 ( 10721 PWs) bands (ev): -14.4466 -14.4466 -14.1757 -14.1757 -11.6197 -11.6197 -11.1527 -11.1527 -3.3227 -3.3227 -2.7223 -2.7223 -2.0642 -2.0642 -1.6617 -1.6617 -1.2296 -1.2296 -1.1929 -1.1929 1.0923 1.0923 2.2591 2.2591 2.3618 2.3618 3.1651 3.1651 3.5686 3.5686 3.6650 3.6650 4.5978 4.5978 4.7112 4.7112 4.8174 4.8174 6.0377 6.0377 6.1288 6.1288 8.8603 8.8603 8.8716 8.8716 10.2627 10.2627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0074 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2962 0.5987 ( 10735 PWs) bands (ev): -14.2957 -14.2957 -14.1759 -14.1759 -11.7087 -11.7087 -11.1976 -11.1976 -3.2199 -3.2199 -2.9862 -2.9862 -2.0044 -2.0044 -1.6954 -1.6954 -1.4708 -1.4708 -1.3102 -1.3102 1.0810 1.0810 2.0171 2.0171 2.2552 2.2552 3.1329 3.1329 3.2788 3.2788 3.5462 3.5462 4.6344 4.6344 4.7815 4.7815 4.9299 4.9299 5.8623 5.8623 6.0284 6.0284 9.2756 9.2756 9.6173 9.6173 10.3360 10.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0145 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2962 0.8980 ( 10753 PWs) bands (ev): -14.2233 -14.2233 -14.1756 -14.1756 -11.7133 -11.7133 -11.2025 -11.2025 -3.2505 -3.2505 -3.1800 -3.1800 -2.0991 -2.0991 -1.7960 -1.7960 -1.7531 -1.7531 -1.4456 -1.4456 1.0653 1.0653 2.2140 2.2140 2.2916 2.2916 3.2545 3.2545 3.4673 3.4673 3.5967 3.5967 4.6736 4.6736 4.8545 4.8545 5.0814 5.0814 5.9832 5.9832 6.0543 6.0543 8.8785 8.8785 9.1054 9.1054 10.2137 10.2137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2890 0.2890 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2962 1.1974 ( 10742 PWs) bands (ev): -14.2104 -14.2104 -14.1642 -14.1642 -11.7061 -11.7061 -11.1947 -11.1947 -3.3090 -3.3090 -3.2532 -3.2532 -2.1535 -2.1535 -1.9395 -1.9395 -1.7774 -1.7774 -1.5295 -1.5295 1.0565 1.0565 2.3019 2.3019 2.3791 2.3791 3.2536 3.2536 3.5977 3.5977 3.7388 3.7388 4.6847 4.6847 4.8933 4.8933 5.1995 5.1995 6.0540 6.0540 6.1198 6.1198 8.6405 8.6405 8.7627 8.7627 10.4934 10.4934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2962-0.2993 ( 10718 PWs) bands (ev): -14.3825 -14.3825 -14.1805 -14.1805 -11.6744 -11.6744 -11.1615 -11.1615 -3.2431 -3.2431 -2.8333 -2.8333 -1.9636 -1.9636 -1.6746 -1.6746 -1.3342 -1.3342 -1.2173 -1.2173 1.0658 1.0658 2.1277 2.1277 2.2434 2.2434 3.2236 3.2236 3.3834 3.3834 3.5386 3.5386 4.6014 4.6014 4.7381 4.7381 4.8417 4.8417 5.9327 5.9327 6.0358 6.0358 9.2492 9.2492 9.3993 9.3993 10.1260 10.1260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9434 0.9434 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2962 0.0000 ( 10732 PWs) bands (ev): -14.4203 -14.4203 -14.1855 -14.1855 -11.6517 -11.6517 -11.1379 -11.1379 -3.2650 -3.2650 -2.7754 -2.7754 -1.9998 -1.9998 -1.6741 -1.6741 -1.2959 -1.2959 -1.2152 -1.2152 1.0520 1.0520 2.2004 2.2004 2.3257 2.3257 3.2256 3.2256 3.5156 3.5156 3.6806 3.6806 4.6065 4.6065 4.6879 4.6879 4.8184 4.8184 5.9953 5.9953 6.0993 6.0993 8.9649 8.9649 9.2027 9.2027 10.2712 10.2712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1432 0.1432 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8019-0.3991 ( 10747 PWs) bands (ev): -14.2380 -14.2380 -14.1945 -14.1945 -11.7248 -11.7248 -11.2145 -11.2145 -3.1780 -3.1780 -3.0891 -3.0891 -1.9672 -1.9672 -1.7175 -1.7175 -1.5583 -1.5583 -1.3166 -1.3166 1.0725 1.0725 2.0847 2.0847 2.1331 2.1331 3.2054 3.2054 3.3057 3.3057 3.3600 3.3600 4.6235 4.6235 4.7731 4.7731 5.0065 5.0065 5.8807 5.8807 5.9545 5.9545 9.1284 9.1284 9.6228 9.6228 10.1141 10.1141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.7706 0.7706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8019-0.0998 ( 10740 PWs) bands (ev): -14.2532 -14.2532 -14.1622 -14.1622 -11.7048 -11.7048 -11.2061 -11.2061 -3.2785 -3.2785 -3.1044 -3.1044 -2.1189 -2.1189 -1.7692 -1.7692 -1.7137 -1.7137 -1.3829 -1.3829 1.0732 1.0732 2.1119 2.1119 2.3546 2.3546 3.2442 3.2442 3.3890 3.3890 3.6332 3.6332 4.6688 4.6688 4.8545 4.8545 5.0438 5.0438 5.9284 5.9284 6.0997 6.0997 9.0625 9.0625 9.2360 9.2360 10.1154 10.1154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9581 0.9581 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8019 0.1996 ( 10749 PWs) bands (ev): -14.2488 -14.2488 -14.1696 -14.1696 -11.7102 -11.7102 -11.2091 -11.2091 -3.2529 -3.2529 -3.1019 -3.1019 -2.0824 -2.0824 -1.7442 -1.7442 -1.6893 -1.6893 -1.3692 -1.3692 1.0729 1.0729 2.1057 2.1057 2.3000 2.3000 3.2468 3.2468 3.3780 3.3780 3.5366 3.5366 4.6617 4.6617 4.8293 4.8293 5.0370 5.0370 5.9207 5.9207 6.0547 6.0547 9.0522 9.0522 9.3596 9.3596 10.0730 10.0730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9757 0.9757 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8019 0.4989 ( 10756 PWs) bands (ev): -14.2418 -14.2418 -14.2031 -14.2031 -11.7297 -11.7297 -11.2132 -11.2132 -3.1497 -3.1497 -3.0713 -3.0713 -1.9092 -1.9092 -1.7151 -1.7151 -1.4745 -1.4745 -1.2904 -1.2904 1.0711 1.0711 2.0489 2.0489 2.0817 2.0817 3.1270 3.1270 3.2898 3.2898 3.3446 3.3446 4.5953 4.5953 4.7560 4.7560 4.9847 4.9847 5.8485 5.8485 5.9328 5.9328 9.1952 9.1952 9.7010 9.7010 10.2474 10.2474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9429 0.9429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8019-1.5965 ( 10738 PWs) bands (ev): -14.3053 -14.3053 -14.1943 -14.1943 -11.7214 -11.7214 -11.1849 -11.1849 -3.1586 -3.1586 -2.9643 -2.9643 -1.8439 -1.8439 -1.7064 -1.7064 -1.3907 -1.3907 -1.2223 -1.2223 1.0456 1.0456 2.0226 2.0226 2.0862 2.0862 3.1805 3.1805 3.3295 3.3295 3.3538 3.3538 4.5556 4.5556 4.7354 4.7354 4.9042 4.9042 5.8459 5.8459 5.9388 5.9388 9.4100 9.4100 9.6782 9.6782 10.4514 10.4514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9140 0.9140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8019-1.2971 ( 10731 PWs) bands (ev): -14.3541 -14.3541 -14.1903 -14.1903 -11.6980 -11.6980 -11.1503 -11.1503 -3.1982 -3.1982 -2.8911 -2.8911 -1.9446 -1.9446 -1.6834 -1.6834 -1.3949 -1.3949 -1.2581 -1.2581 1.0158 1.0158 2.0501 2.0501 2.2807 2.2807 3.2411 3.2411 3.3501 3.3501 3.6701 3.6701 4.6178 4.6178 4.7048 4.7048 4.8320 4.8320 5.8923 5.8923 6.0561 6.0561 9.4472 9.4472 9.6299 9.6299 9.8680 9.8680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8019-0.9978 ( 10726 PWs) bands (ev): -14.3434 -14.3434 -14.1907 -14.1907 -11.7042 -11.7042 -11.1588 -11.1588 -3.1880 -3.1880 -2.9072 -2.9072 -1.9127 -1.9127 -1.6885 -1.6885 -1.3981 -1.3981 -1.2408 -1.2408 1.0225 1.0225 2.0473 2.0473 2.2195 2.2195 3.2348 3.2348 3.3483 3.3483 3.5719 3.5719 4.5905 4.5905 4.7202 4.7202 4.8501 4.8501 5.8840 5.8840 6.0144 6.0144 9.4790 9.4790 9.5726 9.5726 10.0456 10.0456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0393 0.0393 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.8019-0.6985 ( 10736 PWs) bands (ev): -14.2817 -14.2817 -14.1980 -14.1980 -11.7280 -11.7280 -11.1977 -11.1977 -3.1462 -3.1462 -3.0012 -3.0012 -1.8395 -1.8395 -1.7132 -1.7132 -1.3860 -1.3860 -1.2406 -1.2406 1.0577 1.0577 1.9972 1.9972 2.0712 2.0712 3.1186 3.1186 3.2982 3.2982 3.3402 3.3402 4.5565 4.5565 4.7399 4.7399 4.9328 4.9328 5.8281 5.8281 5.9262 5.9262 9.3422 9.3422 9.7317 9.7317 10.5340 10.5340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9642 0.9642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5823-0.1996 ( 10736 PWs) bands (ev): -14.3125 -14.3125 -14.1598 -14.1598 -11.6884 -11.6884 -11.2174 -11.2174 -3.2725 -3.2725 -2.9463 -2.9463 -2.0632 -2.0632 -1.6528 -1.6528 -1.5009 -1.5009 -1.2448 -1.2448 1.0955 1.0955 2.0051 2.0051 2.2948 2.2948 3.1637 3.1637 3.2468 3.2468 3.4756 3.4756 4.6396 4.6396 4.7969 4.7969 4.9719 4.9719 5.8625 5.8625 6.0483 6.0483 9.0784 9.0784 9.8820 9.8820 10.1398 10.1398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5823 0.0998 ( 10724 PWs) bands (ev): -14.3208 -14.3208 -14.1553 -14.1553 -11.6804 -11.6804 -11.2136 -11.2136 -3.2896 -3.2896 -2.9376 -2.9376 -2.1066 -2.1066 -1.6589 -1.6589 -1.5228 -1.5228 -1.2500 -1.2500 1.0978 1.0978 2.0084 2.0084 2.3487 2.3487 3.1754 3.1754 3.2419 3.2419 3.5777 3.5777 4.6518 4.6518 4.8203 4.8203 4.9512 4.9512 5.8701 5.8701 6.0940 6.0940 9.1391 9.1391 9.8201 9.8201 10.1614 10.1614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5823 0.3991 ( 10752 PWs) bands (ev): -14.2836 -14.2836 -14.1779 -14.1779 -11.7125 -11.7125 -11.2255 -11.2255 -3.2167 -3.2167 -2.9763 -2.9763 -1.9383 -1.9383 -1.6518 -1.6518 -1.4236 -1.4236 -1.2294 -1.2294 1.0874 1.0874 1.9956 1.9956 2.1282 2.1282 3.0971 3.0971 3.2427 3.2427 3.2765 3.2765 4.5942 4.5942 4.7616 4.7616 4.9944 4.9944 5.8315 5.8315 5.9409 5.9409 9.0348 9.0348 9.9816 9.9816 10.1505 10.1505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9010 0.9010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5823 0.6985 ( 10736 PWs) bands (ev): -14.2398 -14.2398 -14.2173 -14.2173 -11.7362 -11.7362 -11.2140 -11.2140 -3.1301 -3.1301 -3.0434 -3.0434 -1.8270 -1.8270 -1.7116 -1.7116 -1.3820 -1.3820 -1.2413 -1.2413 1.0539 1.0539 1.9793 1.9793 2.0282 2.0282 3.0667 3.0667 3.2332 3.2332 3.3285 3.3285 4.5510 4.5510 4.7417 4.7417 4.9704 4.9704 5.8061 5.8061 5.9025 5.9025 9.2262 9.2262 9.8225 9.8225 10.3435 10.3435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9935 0.9935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5823-1.3969 ( 10740 PWs) bands (ev): -14.2726 -14.2726 -14.1984 -14.1984 -11.7281 -11.7281 -11.1788 -11.1788 -3.1620 -3.1620 -3.0348 -3.0348 -1.9467 -1.9467 -1.7006 -1.7006 -1.4938 -1.4938 -1.3348 -1.3348 1.0044 1.0044 2.0296 2.0296 2.2196 2.2196 3.1273 3.1273 3.3604 3.3604 3.6158 3.6158 4.6203 4.6203 4.7520 4.7520 4.8950 4.8950 5.8609 5.8609 6.0069 6.0069 9.1261 9.1261 9.7700 9.7700 10.5184 10.5185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0663 0.0663 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5823-1.0976 ( 10748 PWs) bands (ev): -14.2803 -14.2803 -14.1945 -14.1945 -11.7243 -11.7243 -11.1709 -11.1709 -3.1790 -3.1790 -3.0257 -3.0257 -1.9816 -1.9816 -1.6988 -1.6988 -1.5082 -1.5082 -1.3660 -1.3660 0.9956 0.9956 2.0355 2.0355 2.2845 2.2845 3.1357 3.1357 3.3655 3.3655 3.7109 3.7109 4.6491 4.6491 4.7674 4.7674 4.8624 4.8624 5.8689 5.8689 6.0502 6.0502 9.0323 9.0323 9.8880 9.8880 10.3714 10.3715 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5823-0.7982 ( 10744 PWs) bands (ev): -14.2471 -14.2471 -14.2136 -14.2136 -11.7360 -11.7360 -11.2027 -11.2027 -3.1234 -3.1234 -3.0546 -3.0546 -1.8506 -1.8506 -1.7143 -1.7143 -1.4252 -1.4252 -1.2593 -1.2593 1.0358 1.0358 2.0042 2.0042 2.0603 2.0603 3.0957 3.0957 3.3162 3.3162 3.3628 3.3628 4.5621 4.5621 4.7413 4.7413 4.9504 4.9504 5.8256 5.8256 5.9201 5.9201 9.2903 9.2903 9.6950 9.6950 10.4221 10.4221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9767 0.9767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5823-0.4989 ( 10748 PWs) bands (ev): -14.2664 -14.2664 -14.1911 -14.1911 -11.7239 -11.7239 -11.2259 -11.2259 -3.1847 -3.1847 -2.9968 -2.9968 -1.8820 -1.8820 -1.6668 -1.6668 -1.3801 -1.3801 -1.2304 -1.2304 1.0804 1.0804 1.9881 1.9881 2.0564 2.0564 3.0495 3.0495 3.2014 3.2014 3.2894 3.2894 4.5706 4.5706 4.7515 4.7515 4.9931 4.9931 5.8114 5.8114 5.9111 5.9111 9.0710 9.0710 9.9908 9.9908 10.1936 10.1936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9879 0.9879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3627 0.0000 ( 10713 PWs) bands (ev): -14.3933 -14.3933 -14.1557 -14.1557 -11.6380 -11.6380 -11.2041 -11.2041 -3.3289 -3.3289 -2.7977 -2.7977 -2.0994 -2.0994 -1.6298 -1.6298 -1.3499 -1.3499 -1.1729 -1.1729 1.1134 1.1134 2.0968 2.0968 2.3598 2.3598 3.1867 3.1867 3.2115 3.2115 3.5967 3.5967 4.6352 4.6352 4.8206 4.8206 4.8579 4.8579 5.9188 5.9188 6.1097 6.1097 8.8927 8.8927 9.5677 9.5677 10.2144 10.2144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9788 0.9788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3627 0.2993 ( 10736 PWs) bands (ev): -14.3602 -14.3602 -14.1594 -14.1594 -11.6649 -11.6649 -11.2178 -11.2178 -3.2933 -3.2933 -2.8467 -2.8467 -2.0095 -2.0095 -1.6178 -1.6178 -1.3628 -1.3628 -1.1693 -1.1693 1.1075 1.1075 2.0948 2.0948 2.2118 2.2118 3.1680 3.1680 3.2135 3.2135 3.3383 3.3383 4.6115 4.6115 4.7828 4.7828 4.9438 4.9438 5.8908 5.8908 6.0004 6.0004 8.8636 8.8636 9.7326 9.7326 10.3392 10.3392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.1034 0.1034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3627 0.5987 ( 10764 PWs) bands (ev): -14.2855 -14.2855 -14.1761 -14.1761 -11.7107 -11.7107 -11.2272 -11.2272 -3.2245 -3.2245 -2.9700 -2.9700 -1.9458 -1.9458 -1.6415 -1.6415 -1.4311 -1.4311 -1.2205 -1.2205 1.0812 1.0812 1.9940 1.9940 2.1349 2.1349 3.1002 3.1002 3.2376 3.2376 3.2772 3.2772 4.5960 4.5960 4.7630 4.7630 4.9979 4.9979 5.8307 5.8307 5.9429 5.9429 9.0032 9.0032 10.0258 10.0258 10.1004 10.1004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8874 0.8874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3627 0.8980 ( 10739 PWs) bands (ev): -14.2204 -14.2204 -14.2030 -14.2030 -11.7263 -11.7263 -11.2042 -11.2042 -3.1873 -3.1873 -3.1250 -3.1250 -2.0075 -2.0075 -1.7202 -1.7202 -1.6390 -1.6390 -1.3584 -1.3584 1.0218 1.0218 2.1496 2.1496 2.1704 2.1704 3.2263 3.2263 3.3315 3.3315 3.5264 3.5264 4.6420 4.6420 4.7913 4.7913 5.0025 5.0025 5.9157 5.9157 5.9789 5.9789 8.8890 8.8890 9.6054 9.6054 10.3255 10.3255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9831 0.9831 0.3583 0.3583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3627-1.1974 ( 10730 PWs) bands (ev): -14.2170 -14.2170 -14.1969 -14.1969 -11.7230 -11.7230 -11.1854 -11.1854 -3.2262 -3.2262 -3.1634 -3.1634 -2.0774 -2.0774 -1.7502 -1.7502 -1.7193 -1.7193 -1.4641 -1.4641 0.9923 0.9923 2.1883 2.1883 2.3293 2.3293 3.2551 3.2551 3.3517 3.3517 3.7770 3.7770 4.6761 4.6761 4.8681 4.8681 4.9785 4.9785 5.9532 5.9532 6.0767 6.0767 8.5284 8.5284 9.7023 9.7023 10.3778 10.3778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7869 0.7869 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2861 0.3991 ( 10744 PWs) bands (ev): -14.3281 -14.3281 -14.1722 -14.1722 -11.6951 -11.6951 -11.2105 -11.2105 -3.2346 -3.2346 -2.9068 -2.9068 -1.9359 -1.9359 -1.6483 -1.6483 -1.3593 -1.3593 -1.2100 -1.2100 1.1051 1.1051 2.0598 2.0598 2.1240 2.1240 3.1229 3.1229 3.2597 3.2597 3.2913 3.2913 4.5905 4.5905 4.7628 4.7628 4.9446 4.9446 5.8597 5.8597 5.9558 5.9558 9.0668 9.0668 9.7985 9.7985 10.3564 10.3564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.7530 0.7530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2861 0.6985 ( 10737 PWs) bands (ev): -14.2553 -14.2553 -14.1899 -14.1899 -11.7231 -11.7231 -11.2195 -11.2195 -3.1826 -3.1826 -3.0423 -3.0423 -1.9344 -1.9344 -1.6985 -1.6985 -1.4773 -1.4773 -1.2773 -1.2773 1.0860 1.0860 2.0210 2.0210 2.1219 2.1219 3.1460 3.1460 3.2780 3.2780 3.2976 3.2976 4.6022 4.6022 4.7615 4.7615 4.9983 4.9983 5.8472 5.8472 5.9416 5.9416 9.1452 9.1452 9.7983 9.7983 10.1416 10.1416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8963 0.8963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2861 0.9978 ( 10743 PWs) bands (ev): -14.2317 -14.2317 -14.1863 -14.1863 -11.7201 -11.7201 -11.1996 -11.1996 -3.2159 -3.2159 -3.1354 -3.1354 -2.0521 -2.0521 -1.7392 -1.7392 -1.6885 -1.6885 -1.4078 -1.4078 1.0489 1.0489 2.1536 2.1536 2.2581 2.2581 3.2487 3.2487 3.3280 3.3280 3.6161 3.6161 4.6636 4.6636 4.8260 4.8260 5.0094 5.0094 5.9347 5.9347 6.0311 6.0311 8.8553 8.8553 9.4871 9.4871 10.2164 10.2164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9351 0.9351 0.0119 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2861 1.2971 ( 10754 PWs) bands (ev): -14.2344 -14.2344 -14.1807 -14.1807 -11.7173 -11.7173 -11.1940 -11.1940 -3.2403 -3.2403 -3.1389 -3.1389 -2.0819 -2.0819 -1.7461 -1.7461 -1.7228 -1.7228 -1.4368 -1.4368 1.0422 1.0422 2.1602 2.1602 2.3204 2.3204 3.2553 3.2553 3.3345 3.3345 3.7072 3.7072 4.6735 4.6735 4.8560 4.8560 5.0056 5.0056 5.9436 5.9436 6.0735 6.0735 8.7396 8.7396 9.4720 9.4720 10.2940 10.2940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8816 0.8816 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2861-0.7982 ( 10747 PWs) bands (ev): -14.2380 -14.2380 -14.1945 -14.1945 -11.7248 -11.7248 -11.2145 -11.2145 -3.1780 -3.1780 -3.0891 -3.0891 -1.9671 -1.9671 -1.7175 -1.7175 -1.5583 -1.5583 -1.3166 -1.3166 1.0725 1.0725 2.0842 2.0842 2.1337 2.1337 3.2054 3.2054 3.3057 3.3057 3.3598 3.3598 4.6234 4.6234 4.7731 4.7731 5.0066 5.0066 5.8806 5.8806 5.9546 5.9546 9.1283 9.1283 9.6228 9.6228 10.1141 10.1142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.7685 0.7685 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2861-0.4989 ( 10734 PWs) bands (ev): -14.3033 -14.3033 -14.1770 -14.1770 -11.7077 -11.7077 -11.2174 -11.2174 -3.2139 -3.2139 -2.9474 -2.9474 -1.9178 -1.9178 -1.6573 -1.6573 -1.3710 -1.3710 -1.2269 -1.2269 1.1031 1.1031 2.0181 2.0181 2.1085 2.1085 3.0849 3.0849 3.2509 3.2509 3.2760 3.2760 4.5851 4.5851 4.7586 4.7586 4.9674 4.9674 5.8375 5.8375 5.9404 5.9404 9.0819 9.0819 9.8855 9.8855 10.3390 10.3390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9045 0.9045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2861-0.1996 ( 10726 PWs) bands (ev): -14.3678 -14.3678 -14.1671 -14.1671 -11.6697 -11.6697 -11.1926 -11.1926 -3.2726 -3.2726 -2.8470 -2.8470 -2.0110 -2.0110 -1.6504 -1.6504 -1.3432 -1.3432 -1.2170 -1.2170 1.1038 1.1038 2.0797 2.0797 2.2628 2.2628 3.1670 3.1670 3.2616 3.2616 3.4945 3.4945 4.6168 4.6168 4.7781 4.7781 4.8850 4.8850 5.8998 5.8998 6.0385 6.0385 9.0999 9.0999 9.6033 9.6033 10.1860 10.1860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2861 0.0998 ( 10710 PWs) bands (ev): -14.3789 -14.3789 -14.1662 -14.1662 -11.6615 -11.6615 -11.1862 -11.1862 -3.2844 -3.2844 -2.8302 -2.8302 -2.0442 -2.0442 -1.6521 -1.6521 -1.3357 -1.3357 -1.2278 -1.2278 1.1033 1.1033 2.0808 2.0808 2.3192 2.3192 3.1691 3.1691 3.2637 3.2637 3.5944 3.5944 4.6295 4.6295 4.7912 4.7912 4.8519 4.8519 5.9084 5.9084 6.0809 6.0809 9.1327 9.1327 9.5443 9.5443 10.0764 10.0764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9901 0.9901 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0664 0.5987 ( 10735 PWs) bands (ev): -14.2957 -14.2957 -14.1759 -14.1759 -11.7087 -11.7087 -11.1976 -11.1976 -3.2199 -3.2199 -2.9862 -2.9862 -2.0044 -2.0044 -1.6954 -1.6954 -1.4708 -1.4708 -1.3102 -1.3102 1.0810 1.0810 2.0171 2.0171 2.2552 2.2552 3.1329 3.1329 3.2788 3.2788 3.5462 3.5462 4.6344 4.6344 4.7815 4.7815 4.9299 4.9299 5.8623 5.8623 6.0284 6.0284 9.2756 9.2756 9.6173 9.6173 10.3360 10.3361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0145 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0664 0.8980 ( 10753 PWs) bands (ev): -14.2233 -14.2233 -14.1756 -14.1756 -11.7133 -11.7133 -11.2025 -11.2025 -3.2505 -3.2505 -3.1800 -3.1800 -2.0991 -2.0991 -1.7960 -1.7960 -1.7531 -1.7531 -1.4456 -1.4456 1.0653 1.0653 2.2140 2.2140 2.2916 2.2916 3.2545 3.2545 3.4673 3.4673 3.5967 3.5967 4.6736 4.6736 4.8545 4.8545 5.0814 5.0814 5.9832 5.9832 6.0543 6.0543 8.8785 8.8785 9.1054 9.1054 10.2137 10.2137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2890 0.2890 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0664 1.1974 ( 10742 PWs) bands (ev): -14.2104 -14.2104 -14.1642 -14.1642 -11.7061 -11.7061 -11.1947 -11.1947 -3.3090 -3.3090 -3.2532 -3.2532 -2.1535 -2.1535 -1.9395 -1.9395 -1.7774 -1.7774 -1.5295 -1.5295 1.0565 1.0565 2.3019 2.3019 2.3791 2.3791 3.2536 3.2536 3.5977 3.5977 3.7388 3.7388 4.6847 4.6847 4.8933 4.8933 5.1995 5.1995 6.0540 6.0540 6.1198 6.1198 8.6405 8.6405 8.7627 8.7627 10.4934 10.4934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0664-0.2993 ( 10718 PWs) bands (ev): -14.3825 -14.3825 -14.1805 -14.1805 -11.6744 -11.6744 -11.1615 -11.1615 -3.2431 -3.2431 -2.8333 -2.8333 -1.9636 -1.9636 -1.6746 -1.6746 -1.3342 -1.3342 -1.2173 -1.2173 1.0658 1.0658 2.1277 2.1277 2.2434 2.2434 3.2236 3.2236 3.3834 3.3834 3.5386 3.5386 4.6014 4.6014 4.7381 4.7381 4.8417 4.8417 5.9327 5.9327 6.0358 6.0358 9.2492 9.2492 9.3993 9.3993 10.1260 10.1260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9434 0.9434 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0664 0.0000 ( 10732 PWs) bands (ev): -14.4203 -14.4203 -14.1855 -14.1855 -11.6517 -11.6517 -11.1379 -11.1379 -3.2650 -3.2650 -2.7754 -2.7754 -1.9998 -1.9998 -1.6741 -1.6741 -1.2959 -1.2959 -1.2152 -1.2152 1.0520 1.0520 2.2004 2.2004 2.3257 2.3257 3.2256 3.2256 3.5156 3.5156 3.6806 3.6806 4.6065 4.6065 4.6879 4.6879 4.8184 4.8184 5.9953 5.9953 6.0993 6.0993 8.9649 8.9649 9.2027 9.2027 10.2712 10.2712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1432 0.1432 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1532 0.7982 ( 10761 PWs) bands (ev): -14.2355 -14.2355 -14.1786 -14.1786 -11.7162 -11.7162 -11.1919 -11.1919 -3.2496 -3.2496 -3.1397 -3.1397 -2.0925 -2.0925 -1.7502 -1.7502 -1.7331 -1.7331 -1.4467 -1.4467 1.0399 1.0399 2.1619 2.1619 2.3437 2.3437 3.2570 3.2570 3.3366 3.3366 3.7401 3.7401 4.6765 4.6765 4.8689 4.8689 5.0032 5.0032 5.9457 5.9457 6.0908 6.0908 8.6986 8.6986 9.4667 9.4667 10.3283 10.3283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8651 0.8651 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1532 1.0976 ( 10739 PWs) bands (ev): -14.2027 -14.2027 -14.1620 -14.1620 -11.7043 -11.7043 -11.1916 -11.1916 -3.3237 -3.3237 -3.2934 -3.2934 -2.1601 -2.1601 -2.0058 -2.0058 -1.7773 -1.7773 -1.5581 -1.5581 1.0412 1.0412 2.3530 2.3530 2.3925 2.3925 3.2639 3.2639 3.6471 3.6471 3.7839 3.7839 4.6861 4.6861 4.9003 4.9003 5.2593 5.2593 6.0944 6.0944 6.1286 6.1286 8.3621 8.3621 8.8806 8.8806 10.4475 10.4476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1532 1.3969 ( 10741 PWs) bands (ev): -14.2059 -14.2059 -14.1687 -14.1687 -11.7080 -11.7080 -11.1929 -11.1929 -3.2997 -3.2997 -3.2629 -3.2629 -2.1492 -2.1492 -1.9431 -1.9431 -1.7683 -1.7683 -1.5351 -1.5351 1.0406 1.0406 2.3191 2.3191 2.3689 2.3689 3.2689 3.2689 3.5639 3.5639 3.7681 3.7681 4.6846 4.6846 4.8931 4.8931 5.1946 5.1946 6.0635 6.0635 6.1093 6.1093 8.4308 8.4308 9.0183 9.0183 10.3845 10.3845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1532 1.6963 ( 10749 PWs) bands (ev): -14.2627 -14.2627 -14.1804 -14.1804 -11.7170 -11.7170 -11.1866 -11.1866 -3.2273 -3.2273 -3.0683 -3.0683 -2.0565 -2.0565 -1.7282 -1.7282 -1.6124 -1.6124 -1.4013 -1.4013 1.0390 1.0390 2.0834 2.0834 2.3318 2.3318 3.1844 3.1844 3.3148 3.3148 3.7276 3.7276 4.6692 4.6692 4.8540 4.8540 4.9070 4.9070 5.8980 5.8980 6.0833 6.0833 8.8915 8.8915 9.6763 9.6763 10.3970 10.3970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1532-0.3991 ( 10724 PWs) bands (ev): -14.3578 -14.3578 -14.1901 -14.1901 -11.6957 -11.6957 -11.1473 -11.1473 -3.2018 -3.2018 -2.8854 -2.8854 -1.9566 -1.9566 -1.6817 -1.6817 -1.3931 -1.3931 -1.2654 -1.2654 1.0135 1.0135 2.0505 2.0505 2.3043 2.3043 3.2427 3.2427 3.3506 3.3506 3.7069 3.7069 4.6338 4.6338 4.6935 4.6935 4.8255 4.8255 5.8942 5.8942 6.0736 6.0736 9.4344 9.4344 9.7142 9.7142 9.7436 9.7436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1532-0.0998 ( 10760 PWs) bands (ev): -14.4198 -14.4198 -14.2022 -14.2022 -11.6651 -11.6651 -11.1075 -11.1075 -3.2174 -3.2174 -2.7917 -2.7917 -1.9409 -1.9409 -1.6836 -1.6836 -1.3687 -1.3687 -1.1978 -1.1978 0.9777 0.9777 2.2245 2.2245 2.3242 2.3242 3.3174 3.3174 3.6366 3.6366 3.7390 3.7390 4.5959 4.5959 4.5997 4.5997 4.8169 4.8169 6.0163 6.0163 6.1016 6.1016 8.7815 8.7815 9.3927 9.3927 10.3701 10.3704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0344 0.0344 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1532 0.1996 ( 10738 PWs) bands (ev): -14.4063 -14.4063 -14.1992 -14.1992 -11.6728 -11.6728 -11.1170 -11.1170 -3.2122 -3.2122 -2.8112 -2.8112 -1.9344 -1.9344 -1.6862 -1.6862 -1.3742 -1.3742 -1.2050 -1.2050 0.9862 0.9862 2.1815 2.1815 2.3077 2.3077 3.3153 3.3153 3.5506 3.5506 3.7173 3.7173 4.6056 4.6056 4.6206 4.6206 4.8181 4.8181 5.9838 5.9838 6.0865 6.0865 8.9274 8.9274 9.4993 9.4993 10.1925 10.1925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2808 0.2808 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1532 0.4989 ( 10741 PWs) bands (ev): -14.3266 -14.3266 -14.1858 -14.1858 -11.7063 -11.7063 -11.1633 -11.1633 -3.2028 -3.2028 -2.9383 -2.9383 -1.9863 -1.9863 -1.6888 -1.6888 -1.4175 -1.4175 -1.3230 -1.3230 1.0265 1.0265 2.0192 2.0192 2.3110 2.3110 3.1649 3.1649 3.3301 3.3301 3.7100 3.7100 4.6476 4.6476 4.7482 4.7482 4.8334 4.8334 5.8706 5.8706 6.0739 6.0739 9.3587 9.3587 9.7997 9.7997 9.8976 9.8976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9449-0.1996 ( 10745 PWs) bands (ev): -14.2144 -14.2144 -14.1709 -14.1709 -11.7104 -11.7104 -11.1987 -11.1987 -3.2805 -3.2805 -3.2203 -3.2203 -2.1281 -2.1281 -1.8990 -1.8990 -1.7456 -1.7456 -1.4719 -1.4719 1.0276 1.0276 2.2626 2.2626 2.3377 2.3377 3.2892 3.2892 3.5239 3.5239 3.6801 3.6801 4.6757 4.6757 4.8732 4.8732 5.1369 5.1369 6.0214 6.0214 6.0828 6.0828 8.5082 8.5082 9.3508 9.3508 10.1638 10.1638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0240 0.0240 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9449 0.0998 ( 10759 PWs) bands (ev): -14.2163 -14.2163 -14.1611 -14.1611 -11.7052 -11.7052 -11.1979 -11.1979 -3.3133 -3.3133 -3.2345 -3.2345 -2.1494 -2.1494 -1.9570 -1.9570 -1.7593 -1.7593 -1.4842 -1.4842 1.0303 1.0303 2.2695 2.2695 2.3864 2.3864 3.2819 3.2819 3.6075 3.6075 3.7025 3.7025 4.6774 4.6774 4.8859 4.8859 5.1855 5.1855 6.0303 6.0303 6.1256 6.1256 8.4517 8.4517 9.2641 9.2641 10.1852 10.1852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0126 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9449 0.3991 ( 10745 PWs) bands (ev): -14.2207 -14.2207 -14.1972 -14.1972 -11.7238 -11.7238 -11.1960 -11.1960 -3.2019 -3.2019 -3.1496 -3.1496 -2.0444 -2.0444 -1.7348 -1.7348 -1.6885 -1.6885 -1.4123 -1.4123 1.0193 1.0193 2.1717 2.1717 2.2450 2.2450 3.2466 3.2466 3.3341 3.3341 3.6460 3.6460 4.6619 4.6619 4.8227 4.8227 4.9986 4.9986 5.9381 5.9381 6.0234 6.0234 8.7436 8.7436 9.6067 9.6067 10.2999 10.2999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9181 0.9181 0.0207 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9449 0.6985 ( 10736 PWs) bands (ev): -14.3031 -14.3031 -14.1993 -14.1993 -11.7238 -11.7238 -11.1642 -11.1642 -3.1536 -3.1536 -2.9814 -2.9814 -1.9041 -1.9041 -1.6927 -1.6927 -1.4503 -1.4503 -1.2821 -1.2821 0.9906 0.9906 2.0095 2.0095 2.2110 2.2110 3.1681 3.1681 3.3788 3.3788 3.6056 3.6056 4.5912 4.5912 4.7222 4.7222 4.8644 4.8644 5.8567 5.8567 6.0047 6.0047 9.3481 9.3481 9.7115 9.7115 10.2967 10.2967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0771 0.0771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9449-1.3969 ( 10743 PWs) bands (ev): -14.3779 -14.3779 -14.2075 -14.2075 -11.6966 -11.6966 -11.1158 -11.1158 -3.1623 -3.1623 -2.8666 -2.8666 -1.8531 -1.8531 -1.7044 -1.7044 -1.4415 -1.4415 -1.1957 -1.1957 0.9395 0.9395 2.1479 2.1479 2.2307 2.2307 3.3963 3.3963 3.5440 3.5440 3.6330 3.6330 4.5468 4.5468 4.6419 4.6419 4.8230 4.8230 5.9520 5.9520 6.0336 6.0336 9.0658 9.0658 9.8978 9.8978 9.9763 9.9763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8012 0.8012 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9449-1.0976 ( 10746 PWs) bands (ev): -14.3905 -14.3905 -14.2097 -14.2097 -11.6898 -11.6898 -11.1060 -11.1060 -3.1674 -3.1674 -2.8482 -2.8482 -1.8673 -1.8673 -1.6976 -1.6976 -1.4415 -1.4415 -1.1952 -1.1952 0.9295 0.9295 2.1661 2.1661 2.2741 2.2741 3.4032 3.4032 3.5727 3.5727 3.7088 3.7088 4.5511 4.5511 4.6171 4.6171 4.8191 4.8191 5.9711 5.9711 6.0623 6.0623 8.9439 8.9439 9.8235 9.8235 10.0380 10.0380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4971 0.4971 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9449-0.7982 ( 10733 PWs) bands (ev): -14.3323 -14.3323 -14.2015 -14.2015 -11.7159 -11.7159 -11.1473 -11.1473 -3.1524 -3.1524 -2.9346 -2.9346 -1.8696 -1.8696 -1.6948 -1.6948 -1.4422 -1.4422 -1.2327 -1.2327 0.9729 0.9729 2.0357 2.0357 2.2058 2.2058 3.2685 3.2685 3.3996 3.3996 3.6001 3.6001 4.5663 4.5663 4.6957 4.6957 4.8437 4.8437 5.8775 5.8775 6.0062 6.0062 9.4573 9.4573 9.6332 9.6332 10.1695 10.1695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0699 0.0699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9449-0.4989 ( 10746 PWs) bands (ev): -14.2436 -14.2436 -14.1987 -14.1987 -11.7279 -11.7279 -11.1895 -11.1895 -3.1781 -3.1781 -3.0924 -3.0924 -1.9943 -1.9943 -1.7133 -1.7133 -1.5855 -1.5855 -1.3747 -1.3747 1.0135 1.0135 2.0888 2.0888 2.2318 2.2318 3.1583 3.1583 3.3436 3.3436 3.6301 3.6301 4.6454 4.6454 4.7871 4.7871 4.9388 4.9388 5.8890 5.8890 6.0139 6.0139 8.9196 8.9196 9.7163 9.7163 10.4390 10.4390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0409 0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7253 0.0000 ( 10747 PWs) bands (ev): -14.2622 -14.2622 -14.1526 -14.1526 -11.6961 -11.6961 -11.2113 -11.2113 -3.3063 -3.3063 -3.0906 -3.0906 -2.1545 -2.1545 -1.7924 -1.7924 -1.7120 -1.7120 -1.3460 -1.3460 1.0571 1.0571 2.0921 2.0921 2.3914 2.3914 3.2644 3.2644 3.4249 3.4249 3.6363 3.6363 4.6652 4.6652 4.8609 4.8609 5.0636 5.0636 5.9221 5.9221 6.1301 6.1301 8.9256 8.9256 9.6663 9.6663 9.9987 9.9987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9731 0.9731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7253 0.2993 ( 10749 PWs) bands (ev): -14.2475 -14.2475 -14.1764 -14.1764 -11.7150 -11.7150 -11.2150 -11.2150 -3.2353 -3.2353 -3.0817 -3.0817 -2.0428 -2.0428 -1.7110 -1.7110 -1.6463 -1.6463 -1.3219 -1.3219 1.0477 1.0477 2.0750 2.0750 2.2468 2.2468 3.2794 3.2794 3.3447 3.3447 3.4134 3.4134 4.6445 4.6445 4.7994 4.7994 5.0307 5.0307 5.8992 5.8992 6.0072 6.0072 8.9730 8.9730 9.5950 9.5950 10.1986 10.1986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9949 0.9949 0.0652 0.0652 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7253 0.5987 ( 10744 PWs) bands (ev): -14.2399 -14.2399 -14.2207 -14.2207 -11.7378 -11.7378 -11.2009 -11.2009 -3.1180 -3.1180 -3.0593 -3.0593 -1.8476 -1.8476 -1.7108 -1.7108 -1.4327 -1.4327 -1.2550 -1.2550 1.0220 1.0220 2.0037 2.0037 2.0567 2.0567 3.0969 3.0969 3.3280 3.3280 3.3729 3.3729 4.5586 4.5586 4.7395 4.7395 4.9469 4.9469 5.8242 5.8242 5.9188 5.9188 9.2913 9.2913 9.6842 9.6842 10.4226 10.4226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9788 0.9788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7253 0.8980 ( 10721 PWs) bands (ev): -14.3110 -14.3110 -14.2071 -14.2071 -11.7272 -11.7272 -11.1569 -11.1569 -3.1252 -3.1252 -2.9707 -2.9707 -1.8101 -1.8101 -1.7164 -1.7164 -1.4488 -1.4488 -1.2128 -1.2128 0.9678 0.9678 2.0246 2.0246 2.1228 2.1228 3.2673 3.2673 3.4103 3.4103 3.4810 3.4810 4.5326 4.5326 4.7071 4.7071 4.8621 4.8621 5.8602 5.8602 5.9583 5.9583 9.5203 9.5203 9.6347 9.6347 10.4099 10.4099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.7170 0.7170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.7253-1.1974 ( 10732 PWs) bands (ev): -14.3422 -14.3422 -14.2054 -14.2054 -11.7128 -11.7128 -11.1305 -11.1305 -3.1509 -3.1509 -2.9248 -2.9248 -1.8975 -1.8975 -1.6765 -1.6765 -1.4709 -1.4709 -1.2513 -1.2513 0.9394 0.9394 2.0371 2.0371 2.2873 2.2873 3.2874 3.2874 3.4313 3.4313 3.7451 3.7451 4.6134 4.6134 4.6338 4.6338 4.8252 4.8252 5.8867 5.8867 6.0604 6.0605 9.3804 9.3804 9.5967 9.5967 10.2297 10.2297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5057 0.1996 ( 10736 PWs) bands (ev): -14.3125 -14.3125 -14.1598 -14.1598 -11.6884 -11.6884 -11.2174 -11.2174 -3.2725 -3.2725 -2.9463 -2.9463 -2.0632 -2.0632 -1.6528 -1.6528 -1.5009 -1.5009 -1.2448 -1.2448 1.0955 1.0955 2.0051 2.0051 2.2948 2.2948 3.1637 3.1637 3.2468 3.2468 3.4756 3.4756 4.6396 4.6396 4.7969 4.7969 4.9719 4.9719 5.8625 5.8625 6.0483 6.0483 9.0784 9.0784 9.8820 9.8820 10.1398 10.1398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5057 0.4989 ( 10748 PWs) bands (ev): -14.2664 -14.2664 -14.1911 -14.1911 -11.7239 -11.7239 -11.2259 -11.2259 -3.1847 -3.1847 -2.9968 -2.9968 -1.8820 -1.8820 -1.6668 -1.6668 -1.3801 -1.3801 -1.2304 -1.2304 1.0804 1.0804 1.9881 1.9881 2.0564 2.0564 3.0495 3.0495 3.2014 3.2014 3.2894 3.2894 4.5706 4.5706 4.7515 4.7515 4.9931 4.9931 5.8114 5.8114 5.9111 5.9111 9.0710 9.0710 9.9908 9.9908 10.1936 10.1936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9879 0.9879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5057 0.7982 ( 10744 PWs) bands (ev): -14.2471 -14.2471 -14.2136 -14.2136 -11.7360 -11.7360 -11.2027 -11.2027 -3.1234 -3.1234 -3.0546 -3.0546 -1.8506 -1.8506 -1.7143 -1.7143 -1.4252 -1.4252 -1.2593 -1.2593 1.0358 1.0358 2.0042 2.0042 2.0603 2.0603 3.0957 3.0957 3.3162 3.3162 3.3628 3.3628 4.5621 4.5621 4.7413 4.7413 4.9504 4.9504 5.8256 5.8256 5.9201 5.9201 9.2903 9.2903 9.6950 9.6950 10.4221 10.4222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9767 0.9767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5057 1.0976 ( 10748 PWs) bands (ev): -14.2803 -14.2803 -14.1945 -14.1945 -11.7243 -11.7243 -11.1709 -11.1709 -3.1790 -3.1790 -3.0257 -3.0257 -1.9816 -1.9816 -1.6988 -1.6988 -1.5082 -1.5082 -1.3660 -1.3660 0.9956 0.9956 2.0355 2.0355 2.2845 2.2845 3.1357 3.1357 3.3655 3.3655 3.7109 3.7109 4.6491 4.6491 4.7674 4.7674 4.8624 4.8624 5.8689 5.8689 6.0502 6.0502 9.0323 9.0323 9.8880 9.8880 10.3714 10.3714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5057-0.9978 ( 10740 PWs) bands (ev): -14.2726 -14.2726 -14.1984 -14.1984 -11.7281 -11.7281 -11.1788 -11.1788 -3.1620 -3.1620 -3.0348 -3.0348 -1.9467 -1.9467 -1.7006 -1.7006 -1.4938 -1.4938 -1.3348 -1.3348 1.0044 1.0044 2.0296 2.0296 2.2196 2.2196 3.1273 3.1273 3.3604 3.3604 3.6158 3.6158 4.6203 4.6203 4.7520 4.7520 4.8950 4.8950 5.8609 5.8609 6.0069 6.0069 9.1261 9.1261 9.7700 9.7700 10.5184 10.5185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0663 0.0663 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5057-0.6985 ( 10736 PWs) bands (ev): -14.2398 -14.2398 -14.2173 -14.2173 -11.7362 -11.7362 -11.2140 -11.2140 -3.1301 -3.1301 -3.0434 -3.0434 -1.8270 -1.8270 -1.7116 -1.7116 -1.3820 -1.3820 -1.2413 -1.2413 1.0539 1.0539 1.9793 1.9793 2.0282 2.0282 3.0667 3.0667 3.2332 3.2332 3.3285 3.3285 4.5510 4.5510 4.7417 4.7417 4.9704 4.9704 5.8061 5.8061 5.9025 5.9025 9.2262 9.2262 9.8225 9.8225 10.3435 10.3435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9935 0.9935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5057-0.3991 ( 10752 PWs) bands (ev): -14.2836 -14.2836 -14.1779 -14.1779 -11.7125 -11.7125 -11.2255 -11.2255 -3.2167 -3.2167 -2.9763 -2.9763 -1.9383 -1.9383 -1.6518 -1.6518 -1.4236 -1.4236 -1.2294 -1.2294 1.0874 1.0874 1.9956 1.9956 2.1282 2.1282 3.0971 3.0971 3.2427 3.2427 3.2765 3.2765 4.5942 4.5942 4.7616 4.7616 4.9944 4.9944 5.8315 5.8315 5.9409 5.9409 9.0348 9.0348 9.9816 9.9816 10.1505 10.1505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9010 0.9010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5057-0.0998 ( 10724 PWs) bands (ev): -14.3208 -14.3208 -14.1553 -14.1553 -11.6804 -11.6804 -11.2136 -11.2136 -3.2896 -3.2896 -2.9376 -2.9376 -2.1066 -2.1066 -1.6589 -1.6589 -1.5228 -1.5228 -1.2500 -1.2500 1.0978 1.0978 2.0084 2.0084 2.3487 2.3487 3.1754 3.1754 3.2419 3.2419 3.5777 3.5777 4.6518 4.6518 4.8203 4.8203 4.9512 4.9512 5.8701 5.8701 6.0940 6.0940 9.1391 9.1391 9.8201 9.8201 10.1614 10.1614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4291-0.5987 ( 10730 PWs) bands (ev): -14.2497 -14.2497 -14.2062 -14.2062 -11.7319 -11.7319 -11.2224 -11.2224 -3.1328 -3.1328 -3.0408 -3.0408 -1.8189 -1.8189 -1.7242 -1.7242 -1.3249 -1.3249 -1.2714 -1.2714 1.0990 1.0990 1.9754 1.9754 2.0259 2.0259 3.0283 3.0283 3.1970 3.1970 3.2857 3.2857 4.5537 4.5537 4.7447 4.7447 4.9863 4.9863 5.8031 5.8031 5.9004 5.9004 9.1638 9.1638 9.9619 9.9619 10.3442 10.3442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4291-0.2993 ( 10728 PWs) bands (ev): -14.2838 -14.2838 -14.1826 -14.1826 -11.7165 -11.7165 -11.2059 -11.2059 -3.1952 -3.1952 -3.0000 -3.0000 -1.9485 -1.9485 -1.6945 -1.6945 -1.4416 -1.4416 -1.2864 -1.2864 1.0860 1.0860 2.0108 2.0108 2.1723 2.1723 3.1157 3.1157 3.2782 3.2782 3.4172 3.4172 4.6077 4.6077 4.7626 4.7626 4.9550 4.9550 5.8499 5.8499 5.9739 5.9739 9.2433 9.2433 9.7009 9.7009 10.3426 10.3426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.4455 0.4455 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4291-0.0000 ( 10740 PWs) bands (ev): -14.3063 -14.3063 -14.1706 -14.1706 -11.7009 -11.7009 -11.1894 -11.1894 -3.2433 -3.2433 -2.9738 -2.9738 -2.0586 -2.0586 -1.7011 -1.7011 -1.4944 -1.4944 -1.3325 -1.3325 1.0769 1.0769 2.0239 2.0239 2.3363 2.3363 3.1461 3.1461 3.2781 3.2781 3.6795 3.6795 4.6584 4.6584 4.8329 4.8329 4.8749 4.8749 5.8731 5.8731 6.0895 6.0895 9.3004 9.3004 9.5615 9.5615 10.2928 10.2928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6487-0.3991 ( 10747 PWs) bands (ev): -14.2380 -14.2380 -14.1945 -14.1945 -11.7248 -11.7248 -11.2145 -11.2145 -3.1780 -3.1780 -3.0891 -3.0891 -1.9672 -1.9672 -1.7175 -1.7175 -1.5583 -1.5583 -1.3166 -1.3166 1.0725 1.0725 2.0847 2.0847 2.1331 2.1331 3.2054 3.2054 3.3057 3.3057 3.3600 3.3600 4.6235 4.6235 4.7731 4.7731 5.0065 5.0065 5.8807 5.8807 5.9545 5.9545 9.1284 9.1284 9.6228 9.6228 10.1141 10.1141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.7706 0.7706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6487-0.0998 ( 10740 PWs) bands (ev): -14.2532 -14.2532 -14.1622 -14.1622 -11.7048 -11.7048 -11.2061 -11.2061 -3.2785 -3.2785 -3.1044 -3.1044 -2.1189 -2.1189 -1.7692 -1.7692 -1.7137 -1.7137 -1.3829 -1.3829 1.0732 1.0732 2.1119 2.1119 2.3546 2.3546 3.2442 3.2442 3.3890 3.3890 3.6332 3.6332 4.6688 4.6688 4.8545 4.8545 5.0438 5.0438 5.9284 5.9284 6.0997 6.0997 9.0625 9.0625 9.2360 9.2360 10.1154 10.1154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9581 0.9581 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6487 0.1996 ( 10749 PWs) bands (ev): -14.2488 -14.2488 -14.1696 -14.1696 -11.7102 -11.7102 -11.2091 -11.2091 -3.2529 -3.2529 -3.1019 -3.1019 -2.0824 -2.0824 -1.7442 -1.7442 -1.6893 -1.6893 -1.3692 -1.3692 1.0729 1.0729 2.1057 2.1057 2.3000 2.3000 3.2468 3.2468 3.3780 3.3780 3.5366 3.5366 4.6617 4.6617 4.8293 4.8293 5.0370 5.0370 5.9207 5.9207 6.0547 6.0547 9.0522 9.0522 9.3596 9.3596 10.0730 10.0730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9757 0.9757 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6487 0.4989 ( 10756 PWs) bands (ev): -14.2418 -14.2418 -14.2031 -14.2031 -11.7297 -11.7297 -11.2132 -11.2132 -3.1497 -3.1497 -3.0713 -3.0713 -1.9092 -1.9092 -1.7151 -1.7151 -1.4745 -1.4745 -1.2904 -1.2904 1.0711 1.0711 2.0489 2.0489 2.0817 2.0817 3.1270 3.1270 3.2898 3.2898 3.3446 3.3446 4.5953 4.5953 4.7560 4.7560 4.9847 4.9847 5.8485 5.8485 5.9328 5.9328 9.1952 9.1952 9.7010 9.7010 10.2474 10.2474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9429 0.9429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6487-1.5965 ( 10738 PWs) bands (ev): -14.3053 -14.3053 -14.1943 -14.1943 -11.7214 -11.7214 -11.1849 -11.1849 -3.1586 -3.1586 -2.9643 -2.9643 -1.8439 -1.8439 -1.7064 -1.7064 -1.3907 -1.3907 -1.2223 -1.2223 1.0456 1.0456 2.0226 2.0226 2.0862 2.0862 3.1805 3.1805 3.3295 3.3295 3.3538 3.3538 4.5556 4.5556 4.7354 4.7354 4.9042 4.9042 5.8459 5.8459 5.9388 5.9388 9.4100 9.4100 9.6782 9.6782 10.4514 10.4515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9140 0.9140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6487-1.2971 ( 10731 PWs) bands (ev): -14.3541 -14.3541 -14.1903 -14.1903 -11.6980 -11.6980 -11.1503 -11.1503 -3.1982 -3.1982 -2.8911 -2.8911 -1.9446 -1.9446 -1.6834 -1.6834 -1.3949 -1.3949 -1.2581 -1.2581 1.0158 1.0158 2.0501 2.0501 2.2807 2.2807 3.2411 3.2411 3.3501 3.3501 3.6701 3.6701 4.6178 4.6178 4.7048 4.7048 4.8320 4.8320 5.8923 5.8923 6.0561 6.0561 9.4472 9.4472 9.6299 9.6299 9.8680 9.8680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9969 0.9969 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6487-0.9978 ( 10726 PWs) bands (ev): -14.3434 -14.3434 -14.1907 -14.1907 -11.7042 -11.7042 -11.1588 -11.1588 -3.1880 -3.1880 -2.9072 -2.9072 -1.9127 -1.9127 -1.6885 -1.6885 -1.3981 -1.3981 -1.2408 -1.2408 1.0225 1.0225 2.0473 2.0473 2.2195 2.2195 3.2348 3.2348 3.3483 3.3483 3.5719 3.5719 4.5905 4.5905 4.7202 4.7202 4.8501 4.8501 5.8840 5.8840 6.0144 6.0144 9.4790 9.4790 9.5726 9.5726 10.0456 10.0456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0393 0.0393 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6487-0.6985 ( 10736 PWs) bands (ev): -14.2817 -14.2817 -14.1980 -14.1980 -11.7280 -11.7280 -11.1977 -11.1977 -3.1462 -3.1462 -3.0012 -3.0012 -1.8395 -1.8395 -1.7132 -1.7132 -1.3860 -1.3860 -1.2406 -1.2406 1.0577 1.0577 1.9972 1.9972 2.0712 2.0712 3.1186 3.1186 3.2982 3.2982 3.3402 3.3402 4.5565 4.5565 4.7399 4.7399 4.9328 4.9328 5.8281 5.8281 5.9262 5.9262 9.3422 9.3422 9.7317 9.7317 10.5340 10.5340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9642 0.9642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8683-0.1996 ( 10745 PWs) bands (ev): -14.2144 -14.2144 -14.1709 -14.1709 -11.7104 -11.7104 -11.1987 -11.1987 -3.2805 -3.2805 -3.2203 -3.2203 -2.1281 -2.1281 -1.8990 -1.8990 -1.7456 -1.7456 -1.4719 -1.4719 1.0276 1.0276 2.2626 2.2626 2.3377 2.3377 3.2892 3.2892 3.5239 3.5239 3.6801 3.6801 4.6757 4.6757 4.8732 4.8732 5.1369 5.1369 6.0214 6.0214 6.0828 6.0828 8.5082 8.5082 9.3508 9.3508 10.1638 10.1638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0240 0.0240 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8683 0.0998 ( 10759 PWs) bands (ev): -14.2163 -14.2163 -14.1611 -14.1611 -11.7052 -11.7052 -11.1979 -11.1979 -3.3133 -3.3133 -3.2345 -3.2345 -2.1494 -2.1494 -1.9570 -1.9570 -1.7593 -1.7593 -1.4842 -1.4842 1.0303 1.0303 2.2695 2.2695 2.3864 2.3864 3.2819 3.2819 3.6075 3.6075 3.7025 3.7025 4.6774 4.6774 4.8859 4.8859 5.1855 5.1855 6.0303 6.0303 6.1256 6.1256 8.4517 8.4517 9.2641 9.2641 10.1852 10.1852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0126 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8683 0.3991 ( 10745 PWs) bands (ev): -14.2207 -14.2207 -14.1972 -14.1972 -11.7238 -11.7238 -11.1960 -11.1960 -3.2019 -3.2019 -3.1496 -3.1496 -2.0444 -2.0444 -1.7348 -1.7348 -1.6885 -1.6885 -1.4123 -1.4123 1.0193 1.0193 2.1717 2.1717 2.2450 2.2450 3.2466 3.2466 3.3341 3.3341 3.6460 3.6460 4.6619 4.6619 4.8227 4.8227 4.9986 4.9986 5.9381 5.9381 6.0234 6.0234 8.7436 8.7436 9.6067 9.6067 10.2999 10.2999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9181 0.9181 0.0207 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8683 0.6985 ( 10736 PWs) bands (ev): -14.3031 -14.3031 -14.1993 -14.1993 -11.7238 -11.7238 -11.1642 -11.1642 -3.1536 -3.1536 -2.9814 -2.9814 -1.9041 -1.9041 -1.6927 -1.6927 -1.4503 -1.4503 -1.2821 -1.2821 0.9906 0.9906 2.0095 2.0095 2.2110 2.2110 3.1681 3.1681 3.3788 3.3788 3.6056 3.6056 4.5912 4.5912 4.7222 4.7222 4.8644 4.8644 5.8567 5.8567 6.0047 6.0047 9.3481 9.3481 9.7115 9.7115 10.2967 10.2968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0771 0.0771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8683-1.3969 ( 10743 PWs) bands (ev): -14.3779 -14.3779 -14.2075 -14.2075 -11.6966 -11.6966 -11.1158 -11.1158 -3.1623 -3.1623 -2.8666 -2.8666 -1.8531 -1.8531 -1.7044 -1.7044 -1.4415 -1.4415 -1.1957 -1.1957 0.9395 0.9395 2.1479 2.1479 2.2307 2.2307 3.3963 3.3963 3.5440 3.5440 3.6330 3.6330 4.5468 4.5468 4.6419 4.6419 4.8230 4.8230 5.9520 5.9520 6.0336 6.0336 9.0658 9.0658 9.8978 9.8978 9.9763 9.9763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8012 0.8012 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8683-1.0976 ( 10746 PWs) bands (ev): -14.3905 -14.3905 -14.2097 -14.2097 -11.6898 -11.6898 -11.1060 -11.1060 -3.1674 -3.1674 -2.8482 -2.8482 -1.8673 -1.8673 -1.6976 -1.6976 -1.4415 -1.4415 -1.1952 -1.1952 0.9295 0.9295 2.1661 2.1661 2.2741 2.2741 3.4032 3.4032 3.5727 3.5727 3.7088 3.7088 4.5511 4.5511 4.6171 4.6171 4.8191 4.8191 5.9711 5.9711 6.0623 6.0623 8.9439 8.9440 9.8235 9.8235 10.0380 10.0380 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4971 0.4971 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8683-0.7982 ( 10733 PWs) bands (ev): -14.3323 -14.3323 -14.2015 -14.2015 -11.7159 -11.7159 -11.1473 -11.1473 -3.1524 -3.1524 -2.9346 -2.9346 -1.8696 -1.8696 -1.6948 -1.6948 -1.4422 -1.4422 -1.2327 -1.2327 0.9729 0.9729 2.0357 2.0357 2.2058 2.2058 3.2685 3.2685 3.3996 3.3996 3.6001 3.6001 4.5663 4.5663 4.6957 4.6957 4.8437 4.8437 5.8775 5.8775 6.0062 6.0062 9.4573 9.4573 9.6332 9.6332 10.1695 10.1695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0699 0.0699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8683-0.4989 ( 10746 PWs) bands (ev): -14.2436 -14.2436 -14.1987 -14.1987 -11.7279 -11.7279 -11.1895 -11.1895 -3.1781 -3.1781 -3.0924 -3.0924 -1.9943 -1.9943 -1.7133 -1.7133 -1.5855 -1.5855 -1.3747 -1.3747 1.0135 1.0135 2.0888 2.0888 2.2318 2.2318 3.1583 3.1583 3.3436 3.3436 3.6301 3.6301 4.6454 4.6454 4.7871 4.7871 4.9388 4.9388 5.8890 5.8890 6.0139 6.0139 8.9196 8.9196 9.7163 9.7163 10.4390 10.4390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0409 0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2298-1.1974 ( 10736 PWs) bands (ev): -14.2025 -14.2025 -14.1590 -14.1590 -11.7031 -11.7031 -11.1907 -11.1907 -3.3379 -3.3379 -3.3003 -3.3003 -2.1425 -2.1425 -2.0715 -2.0715 -1.7716 -1.7716 -1.5384 -1.5384 1.0081 1.0081 2.3515 2.3515 2.4176 2.4176 3.2937 3.2937 3.6547 3.6547 3.8174 3.8174 4.6815 4.6815 4.9008 4.9008 5.2794 5.2794 6.0881 6.0881 6.1531 6.1531 8.1617 8.1617 9.3567 9.3567 9.9830 9.9830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2298-0.8980 ( 10738 PWs) bands (ev): -14.1984 -14.1984 -14.1925 -14.1925 -11.7168 -11.7168 -11.1895 -11.1895 -3.2548 -3.2548 -3.2290 -3.2290 -2.1167 -2.1167 -1.8670 -1.8670 -1.7328 -1.7328 -1.5011 -1.5011 0.9981 0.9981 2.2725 2.2725 2.3433 2.3433 3.3140 3.3140 3.4050 3.4050 3.7892 3.7892 4.6799 4.6799 4.8809 4.8809 5.0900 5.0900 6.0153 6.0153 6.0864 6.0864 8.3703 8.3703 9.5627 9.5627 10.2009 10.2009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0369 0.0369 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2298-0.5987 ( 10746 PWs) bands (ev): -14.2783 -14.2783 -14.1978 -14.1978 -11.7261 -11.7261 -11.1648 -11.1648 -3.1746 -3.1746 -3.0319 -3.0319 -1.9850 -1.9850 -1.6914 -1.6914 -1.5246 -1.5246 -1.3790 -1.3790 0.9745 0.9745 2.0391 2.0391 2.3052 2.3052 3.1369 3.1369 3.3878 3.3878 3.7559 3.7559 4.6603 4.6603 4.7653 4.7653 4.8429 4.8429 5.8704 5.8704 6.0645 6.0645 8.9587 8.9587 10.0143 10.0143 10.2915 10.2915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2298-0.2993 ( 10754 PWs) bands (ev): -14.3693 -14.3693 -14.2105 -14.2105 -11.7024 -11.7024 -11.1126 -11.1126 -3.1497 -3.1497 -2.8846 -2.8846 -1.8639 -1.8639 -1.6869 -1.6869 -1.4708 -1.4708 -1.2112 -1.2112 0.9191 0.9191 2.0957 2.0957 2.2852 2.2852 3.4092 3.4092 3.4692 3.4692 3.7465 3.7465 4.5634 4.5634 4.6186 4.6186 4.8205 4.8205 5.9261 5.9261 6.0646 6.0646 9.1254 9.1254 9.8182 9.8182 10.1922 10.1958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9643 0.9643 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2298-2.3947 ( 10780 PWs) bands (ev): -14.4080 -14.4080 -14.2194 -14.2194 -11.6829 -11.6829 -11.0837 -11.0837 -3.1567 -3.1567 -2.8298 -2.8298 -1.8526 -1.8526 -1.6910 -1.6910 -1.4724 -1.4724 -1.1842 -1.1842 0.8866 0.8866 2.2212 2.2212 2.3180 2.3180 3.4525 3.4525 3.6983 3.6983 3.7932 3.7932 4.4969 4.4969 4.5914 4.5914 4.8162 4.8162 6.0156 6.0156 6.0966 6.0966 8.6983 8.6983 9.7381 9.7381 10.0934 10.0934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0362 0.0362 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9710 ev ! total energy = -244.33055430 Ry Harris-Foulkes estimate = -244.33055431 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -101.82816321 Ry hartree contribution = 77.17908223 Ry xc contribution = -69.06452722 Ry ewald contribution = -150.61646922 Ry smearing contrib. (-TS) = -0.00047689 Ry convergence has been achieved in 11 iterations Writing output data file Cs2NiO2.save init_run : 18.06s CPU 18.43s WALL ( 1 calls) electrons : 662.46s CPU 667.24s WALL ( 1 calls) Called by init_run: wfcinit : 17.49s CPU 17.68s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 572.50s CPU 576.77s WALL ( 11 calls) sum_band : 87.14s CPU 87.54s WALL ( 11 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.14s CPU 0.15s WALL ( 12 calls) newd : 2.62s CPU 2.66s WALL ( 12 calls) mix_rho : 0.10s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.97s CPU 1.98s WALL ( 3036 calls) cegterg : 539.12s CPU 541.50s WALL ( 1452 calls) Called by sum_band: sum_band:bec : 2.08s CPU 2.09s WALL ( 1452 calls) addusdens : 0.44s CPU 0.45s WALL ( 11 calls) Called by *egterg: h_psi : 477.02s CPU 479.02s WALL ( 7509 calls) s_psi : 7.80s CPU 7.76s WALL ( 7509 calls) g_psi : 0.53s CPU 0.50s WALL ( 5925 calls) cdiaghg : 40.52s CPU 41.07s WALL ( 7377 calls) cegterg:over : 9.16s CPU 9.21s WALL ( 5925 calls) cegterg:upda : 10.12s CPU 10.23s WALL ( 5925 calls) cegterg:last : 2.49s CPU 2.34s WALL ( 1455 calls) cdiaghg:chol : 2.46s CPU 2.46s WALL ( 7377 calls) cdiaghg:inve : 1.49s CPU 1.47s WALL ( 7377 calls) cdiaghg:para : 2.30s CPU 2.31s WALL ( 14754 calls) Called by h_psi: h_psi:vloc : 448.83s CPU 450.73s WALL ( 7509 calls) h_psi:vnl : 27.46s CPU 27.52s WALL ( 7509 calls) add_vuspsi : 15.75s CPU 15.76s WALL ( 7509 calls) General routines calbec : 15.39s CPU 15.45s WALL ( 8961 calls) fft : 0.31s CPU 0.31s WALL ( 356 calls) ffts : 0.09s CPU 0.08s WALL ( 92 calls) fftw : 499.89s CPU 502.19s WALL ( 966196 calls) interpolate : 0.18s CPU 0.17s WALL ( 92 calls) Parallel routines fft_scatter : 110.46s CPU 110.93s WALL ( 966644 calls) PWSCF : 11m32.35s CPU 11m46.52s WALL This run was terminated on: 17:49:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=