Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:38:42 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 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 18 18 5 298 298 50 Max 19 19 6 300 300 55 Sum 649 649 199 10777 10777 1893 bravais-lattice index = 14 lattice parameter (alat) = 5.3784 a.u. unit-cell volume = 110.0105 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.378358 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) N 5.00 14.00670 N( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 146 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0007513 k( 2) = ( 0.0000000 0.0000000 0.1113404), wk = 0.0015026 k( 3) = ( 0.0000000 0.0000000 0.2226809), wk = 0.0015026 k( 4) = ( 0.0000000 0.0000000 0.3340213), wk = 0.0015026 k( 5) = ( 0.0000000 0.0000000 0.4453618), wk = 0.0015026 k( 6) = ( 0.0000000 0.0000000 0.5567022), wk = 0.0015026 k( 7) = ( 0.0000000 0.1049728 -0.0371135), wk = 0.0045079 k( 8) = ( 0.0000000 0.1049728 0.0742270), wk = 0.0045079 k( 9) = ( 0.0000000 0.1049728 0.1855674), wk = 0.0045079 k( 10) = ( 0.0000000 0.1049728 0.2969078), wk = 0.0045079 k( 11) = ( 0.0000000 0.1049728 0.4082483), wk = 0.0045079 k( 12) = ( 0.0000000 0.1049728 0.5195887), wk = 0.0045079 k( 13) = ( 0.0000000 0.1049728 -0.5938157), wk = 0.0045079 k( 14) = ( 0.0000000 0.1049728 -0.4824753), wk = 0.0045079 k( 15) = ( 0.0000000 0.1049728 -0.3711348), wk = 0.0045079 k( 16) = ( 0.0000000 0.1049728 -0.2597944), wk = 0.0045079 k( 17) = ( 0.0000000 0.1049728 -0.1484539), wk = 0.0045079 k( 18) = ( 0.0000000 0.2099456 -0.0742270), wk = 0.0045079 k( 19) = ( 0.0000000 0.2099456 0.0371135), wk = 0.0045079 k( 20) = ( 0.0000000 0.2099456 0.1484539), wk = 0.0045079 k( 21) = ( 0.0000000 0.2099456 0.2597944), wk = 0.0045079 k( 22) = ( 0.0000000 0.2099456 0.3711348), wk = 0.0045079 k( 23) = ( 0.0000000 0.2099456 0.4824753), wk = 0.0045079 k( 24) = ( 0.0000000 0.2099456 -0.6309292), wk = 0.0045079 k( 25) = ( 0.0000000 0.2099456 -0.5195887), wk = 0.0045079 k( 26) = ( 0.0000000 0.2099456 -0.4082483), wk = 0.0045079 k( 27) = ( 0.0000000 0.2099456 -0.2969078), wk = 0.0045079 k( 28) = ( 0.0000000 0.2099456 -0.1855674), wk = 0.0045079 k( 29) = ( 0.0000000 0.3149183 -0.1113404), wk = 0.0045079 k( 30) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0045079 k( 31) = ( 0.0000000 0.3149183 0.1113404), wk = 0.0045079 k( 32) = ( 0.0000000 0.3149183 0.2226809), wk = 0.0045079 k( 33) = ( 0.0000000 0.3149183 0.3340213), wk = 0.0045079 k( 34) = ( 0.0000000 0.3149183 0.4453618), wk = 0.0045079 k( 35) = ( 0.0000000 0.3149183 -0.6680427), wk = 0.0045079 k( 36) = ( 0.0000000 0.3149183 -0.5567022), wk = 0.0045079 k( 37) = ( 0.0000000 0.3149183 -0.4453618), wk = 0.0045079 k( 38) = ( 0.0000000 0.3149183 -0.3340213), wk = 0.0045079 k( 39) = ( 0.0000000 0.3149183 -0.2226809), wk = 0.0045079 k( 40) = ( 0.0000000 0.4198911 -0.1484539), wk = 0.0045079 k( 41) = ( 0.0000000 0.4198911 -0.0371135), wk = 0.0045079 k( 42) = ( 0.0000000 0.4198911 0.0742270), wk = 0.0045079 k( 43) = ( 0.0000000 0.4198911 0.1855674), wk = 0.0045079 k( 44) = ( 0.0000000 0.4198911 0.2969078), wk = 0.0045079 k( 45) = ( 0.0000000 0.4198911 0.4082483), wk = 0.0045079 k( 46) = ( 0.0000000 0.4198911 -0.7051561), wk = 0.0045079 k( 47) = ( 0.0000000 0.4198911 -0.5938157), wk = 0.0045079 k( 48) = ( 0.0000000 0.4198911 -0.4824753), wk = 0.0045079 k( 49) = ( 0.0000000 0.4198911 -0.3711348), wk = 0.0045079 k( 50) = ( 0.0000000 0.4198911 -0.2597944), wk = 0.0045079 k( 51) = ( 0.0000000 0.5248639 -0.1855674), wk = 0.0045079 k( 52) = ( 0.0000000 0.5248639 -0.0742270), wk = 0.0045079 k( 53) = ( 0.0000000 0.5248639 0.0371135), wk = 0.0045079 k( 54) = ( 0.0000000 0.5248639 0.1484539), wk = 0.0045079 k( 55) = ( 0.0000000 0.5248639 0.2597944), wk = 0.0045079 k( 56) = ( 0.0000000 0.5248639 0.3711348), wk = 0.0045079 k( 57) = ( 0.0000000 0.5248639 -0.7422696), wk = 0.0045079 k( 58) = ( 0.0000000 0.5248639 -0.6309292), wk = 0.0045079 k( 59) = ( 0.0000000 0.5248639 -0.5195887), wk = 0.0045079 k( 60) = ( 0.0000000 0.5248639 -0.4082483), wk = 0.0045079 k( 61) = ( 0.0000000 0.5248639 -0.2969078), wk = 0.0045079 k( 62) = ( 0.0909091 0.1574592 -0.1113404), wk = 0.0090158 k( 63) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0045079 k( 64) = ( 0.0909091 0.1574592 0.2226809), wk = 0.0090158 k( 65) = ( 0.0909091 0.1574592 0.3340213), wk = 0.0090158 k( 66) = ( 0.0909091 0.1574592 0.4453618), wk = 0.0090158 k( 67) = ( 0.0909091 0.1574592 -0.6680427), wk = 0.0090158 k( 68) = ( 0.0909091 0.2624319 -0.1484539), wk = 0.0090158 k( 69) = ( 0.0909091 0.2624319 -0.0371135), wk = 0.0090158 k( 70) = ( 0.0909091 0.2624319 0.0742270), wk = 0.0090158 k( 71) = ( 0.0909091 0.2624319 0.1855674), wk = 0.0090158 k( 72) = ( 0.0909091 0.2624319 0.2969078), wk = 0.0090158 k( 73) = ( 0.0909091 0.2624319 0.4082483), wk = 0.0090158 k( 74) = ( 0.0909091 0.2624319 -0.7051561), wk = 0.0090158 k( 75) = ( 0.0909091 0.2624319 -0.5938157), wk = 0.0090158 k( 76) = ( 0.0909091 0.2624319 -0.4824753), wk = 0.0090158 k( 77) = ( 0.0909091 0.2624319 -0.3711348), wk = 0.0090158 k( 78) = ( 0.0909091 0.2624319 -0.2597944), wk = 0.0090158 k( 79) = ( 0.0909091 0.3674047 -0.1855674), wk = 0.0090158 k( 80) = ( 0.0909091 0.3674047 -0.0742270), wk = 0.0090158 k( 81) = ( 0.0909091 0.3674047 0.0371135), wk = 0.0090158 k( 82) = ( 0.0909091 0.3674047 0.1484539), wk = 0.0090158 k( 83) = ( 0.0909091 0.3674047 0.2597944), wk = 0.0090158 k( 84) = ( 0.0909091 0.3674047 0.3711348), wk = 0.0090158 k( 85) = ( 0.0909091 0.3674047 -0.7422696), wk = 0.0090158 k( 86) = ( 0.0909091 0.3674047 -0.6309292), wk = 0.0090158 k( 87) = ( 0.0909091 0.3674047 -0.5195887), wk = 0.0090158 k( 88) = ( 0.0909091 0.3674047 -0.4082483), wk = 0.0090158 k( 89) = ( 0.0909091 0.3674047 -0.2969078), wk = 0.0090158 k( 90) = ( 0.0909091 0.4723775 -0.2226809), wk = 0.0090158 k( 91) = ( 0.0909091 0.4723775 -0.1113404), wk = 0.0090158 k( 92) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0090158 k( 93) = ( 0.0909091 0.4723775 0.1113404), wk = 0.0090158 k( 94) = ( 0.0909091 0.4723775 0.2226809), wk = 0.0090158 k( 95) = ( 0.0909091 0.4723775 0.3340213), wk = 0.0090158 k( 96) = ( 0.0909091 0.4723775 -0.7793831), wk = 0.0090158 k( 97) = ( 0.0909091 0.4723775 -0.6680427), wk = 0.0090158 k( 98) = ( 0.0909091 0.4723775 -0.5567022), wk = 0.0090158 k( 99) = ( 0.0909091 0.4723775 -0.4453618), wk = 0.0090158 k( 100) = ( 0.0909091 0.4723775 -0.3340213), wk = 0.0090158 k( 101) = ( 0.0909091 -0.5773503 0.1484539), wk = 0.0090158 k( 102) = ( 0.0909091 -0.5773503 0.3711348), wk = 0.0090158 k( 103) = ( 0.0909091 -0.5773503 0.4824753), wk = 0.0090158 k( 104) = ( 0.0909091 -0.5773503 0.5938157), wk = 0.0090158 k( 105) = ( 0.0909091 -0.5773503 0.7051561), wk = 0.0090158 k( 106) = ( 0.0909091 -0.5773503 -0.4082483), wk = 0.0045079 k( 107) = ( 0.1818182 0.3149183 -0.2226809), wk = 0.0090158 k( 108) = ( 0.1818182 0.3149183 -0.1113404), wk = 0.0090158 k( 109) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0045079 k( 110) = ( 0.1818182 0.3149183 0.3340213), wk = 0.0090158 k( 111) = ( 0.1818182 0.3149183 -0.7793831), wk = 0.0090158 k( 112) = ( 0.1818182 0.3149183 -0.6680427), wk = 0.0090158 k( 113) = ( 0.1818182 0.4198911 -0.2597944), wk = 0.0090158 k( 114) = ( 0.1818182 0.4198911 -0.1484539), wk = 0.0090158 k( 115) = ( 0.1818182 0.4198911 -0.0371135), wk = 0.0090158 k( 116) = ( 0.1818182 0.4198911 0.0742270), wk = 0.0090158 k( 117) = ( 0.1818182 0.4198911 0.1855674), wk = 0.0090158 k( 118) = ( 0.1818182 0.4198911 0.2969078), wk = 0.0090158 k( 119) = ( 0.1818182 0.4198911 -0.8164966), wk = 0.0090158 k( 120) = ( 0.1818182 0.4198911 -0.7051561), wk = 0.0090158 k( 121) = ( 0.1818182 0.4198911 -0.5938157), wk = 0.0090158 k( 122) = ( 0.1818182 0.4198911 -0.4824753), wk = 0.0090158 k( 123) = ( 0.1818182 0.4198911 -0.3711348), wk = 0.0090158 k( 124) = ( 0.1818182 -0.6298367 0.1113404), wk = 0.0090158 k( 125) = ( 0.1818182 -0.6298367 0.2226809), wk = 0.0090158 k( 126) = ( 0.1818182 -0.6298367 0.3340213), wk = 0.0090158 k( 127) = ( 0.1818182 -0.6298367 0.4453618), wk = 0.0090158 k( 128) = ( 0.1818182 -0.6298367 0.5567022), wk = 0.0090158 k( 129) = ( 0.1818182 -0.6298367 0.6680427), wk = 0.0090158 k( 130) = ( 0.1818182 -0.6298367 -0.4453618), wk = 0.0090158 k( 131) = ( 0.1818182 -0.6298367 -0.3340213), wk = 0.0090158 k( 132) = ( 0.1818182 -0.6298367 -0.2226809), wk = 0.0090158 k( 133) = ( 0.1818182 -0.6298367 -0.1113404), wk = 0.0090158 k( 134) = ( 0.1818182 -0.6298367 0.0000000), wk = 0.0090158 k( 135) = ( 0.2727273 -0.6823230 0.0742270), wk = 0.0090158 k( 136) = ( 0.2727273 -0.6823230 0.1855674), wk = 0.0090158 k( 137) = ( 0.2727273 -0.6823230 0.2969078), wk = 0.0090158 k( 138) = ( 0.2727273 -0.6823230 0.4082483), wk = 0.0045079 k( 139) = ( 0.2727273 -0.6823230 -0.3711348), wk = 0.0090158 k( 140) = ( 0.2727273 -0.6823230 -0.2597944), wk = 0.0090158 k( 141) = ( 0.2727273 -0.5773503 0.0371135), wk = 0.0090158 k( 142) = ( 0.2727273 -0.5773503 0.1484539), wk = 0.0090158 k( 143) = ( 0.2727273 -0.5773503 0.4824753), wk = 0.0090158 k( 144) = ( 0.2727273 -0.5773503 0.5938157), wk = 0.0090158 k( 145) = ( 0.2727273 -0.5773503 -0.5195887), wk = 0.0090158 k( 146) = ( 0.2727273 -0.5773503 -0.4082483), wk = 0.0045079 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0007513 k( 2) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0015026 k( 3) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0015026 k( 4) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0015026 k( 5) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0015026 k( 6) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0015026 k( 7) = ( 0.0000000 0.0909091 0.0000000), wk = 0.0045079 k( 8) = ( 0.0000000 0.0909091 0.0909091), wk = 0.0045079 k( 9) = ( 0.0000000 0.0909091 0.1818182), wk = 0.0045079 k( 10) = ( 0.0000000 0.0909091 0.2727273), wk = 0.0045079 k( 11) = ( 0.0000000 0.0909091 0.3636364), wk = 0.0045079 k( 12) = ( 0.0000000 0.0909091 0.4545455), wk = 0.0045079 k( 13) = ( 0.0000000 0.0909091 -0.4545455), wk = 0.0045079 k( 14) = ( 0.0000000 0.0909091 -0.3636364), wk = 0.0045079 k( 15) = ( 0.0000000 0.0909091 -0.2727273), wk = 0.0045079 k( 16) = ( 0.0000000 0.0909091 -0.1818182), wk = 0.0045079 k( 17) = ( 0.0000000 0.0909091 -0.0909091), wk = 0.0045079 k( 18) = ( 0.0000000 0.1818182 0.0000000), wk = 0.0045079 k( 19) = ( 0.0000000 0.1818182 0.0909091), wk = 0.0045079 k( 20) = ( 0.0000000 0.1818182 0.1818182), wk = 0.0045079 k( 21) = ( 0.0000000 0.1818182 0.2727273), wk = 0.0045079 k( 22) = ( 0.0000000 0.1818182 0.3636364), wk = 0.0045079 k( 23) = ( 0.0000000 0.1818182 0.4545455), wk = 0.0045079 k( 24) = ( 0.0000000 0.1818182 -0.4545455), wk = 0.0045079 k( 25) = ( 0.0000000 0.1818182 -0.3636364), wk = 0.0045079 k( 26) = ( 0.0000000 0.1818182 -0.2727273), wk = 0.0045079 k( 27) = ( 0.0000000 0.1818182 -0.1818182), wk = 0.0045079 k( 28) = ( 0.0000000 0.1818182 -0.0909091), wk = 0.0045079 k( 29) = ( 0.0000000 0.2727273 -0.0000000), wk = 0.0045079 k( 30) = ( 0.0000000 0.2727273 0.0909091), wk = 0.0045079 k( 31) = ( 0.0000000 0.2727273 0.1818182), wk = 0.0045079 k( 32) = ( 0.0000000 0.2727273 0.2727273), wk = 0.0045079 k( 33) = ( 0.0000000 0.2727273 0.3636364), wk = 0.0045079 k( 34) = ( 0.0000000 0.2727273 0.4545455), wk = 0.0045079 k( 35) = ( 0.0000000 0.2727273 -0.4545455), wk = 0.0045079 k( 36) = ( 0.0000000 0.2727273 -0.3636364), wk = 0.0045079 k( 37) = ( 0.0000000 0.2727273 -0.2727273), wk = 0.0045079 k( 38) = ( 0.0000000 0.2727273 -0.1818182), wk = 0.0045079 k( 39) = ( 0.0000000 0.2727273 -0.0909091), wk = 0.0045079 k( 40) = ( 0.0000000 0.3636364 0.0000000), wk = 0.0045079 k( 41) = ( 0.0000000 0.3636364 0.0909091), wk = 0.0045079 k( 42) = ( 0.0000000 0.3636364 0.1818182), wk = 0.0045079 k( 43) = ( 0.0000000 0.3636364 0.2727273), wk = 0.0045079 k( 44) = ( 0.0000000 0.3636364 0.3636364), wk = 0.0045079 k( 45) = ( 0.0000000 0.3636364 0.4545455), wk = 0.0045079 k( 46) = ( 0.0000000 0.3636364 -0.4545455), wk = 0.0045079 k( 47) = ( 0.0000000 0.3636364 -0.3636364), wk = 0.0045079 k( 48) = ( 0.0000000 0.3636364 -0.2727273), wk = 0.0045079 k( 49) = ( 0.0000000 0.3636364 -0.1818182), wk = 0.0045079 k( 50) = ( 0.0000000 0.3636364 -0.0909091), wk = 0.0045079 k( 51) = ( 0.0000000 0.4545455 -0.0000000), wk = 0.0045079 k( 52) = ( 0.0000000 0.4545455 0.0909091), wk = 0.0045079 k( 53) = ( 0.0000000 0.4545455 0.1818182), wk = 0.0045079 k( 54) = ( 0.0000000 0.4545455 0.2727273), wk = 0.0045079 k( 55) = ( 0.0000000 0.4545455 0.3636364), wk = 0.0045079 k( 56) = ( 0.0000000 0.4545455 0.4545455), wk = 0.0045079 k( 57) = ( 0.0000000 0.4545455 -0.4545455), wk = 0.0045079 k( 58) = ( 0.0000000 0.4545455 -0.3636364), wk = 0.0045079 k( 59) = ( 0.0000000 0.4545455 -0.2727273), wk = 0.0045079 k( 60) = ( 0.0000000 0.4545455 -0.1818182), wk = 0.0045079 k( 61) = ( 0.0000000 0.4545455 -0.0909091), wk = 0.0045079 k( 62) = ( 0.0909091 0.1818182 0.0000000), wk = 0.0090158 k( 63) = ( 0.0909091 0.1818182 0.0909091), wk = 0.0045079 k( 64) = ( 0.0909091 0.1818182 0.2727273), wk = 0.0090158 k( 65) = ( 0.0909091 0.1818182 0.3636364), wk = 0.0090158 k( 66) = ( 0.0909091 0.1818182 0.4545455), wk = 0.0090158 k( 67) = ( 0.0909091 0.1818182 -0.4545455), wk = 0.0090158 k( 68) = ( 0.0909091 0.2727273 -0.0000000), wk = 0.0090158 k( 69) = ( 0.0909091 0.2727273 0.0909091), wk = 0.0090158 k( 70) = ( 0.0909091 0.2727273 0.1818182), wk = 0.0090158 k( 71) = ( 0.0909091 0.2727273 0.2727273), wk = 0.0090158 k( 72) = ( 0.0909091 0.2727273 0.3636364), wk = 0.0090158 k( 73) = ( 0.0909091 0.2727273 0.4545455), wk = 0.0090158 k( 74) = ( 0.0909091 0.2727273 -0.4545455), wk = 0.0090158 k( 75) = ( 0.0909091 0.2727273 -0.3636364), wk = 0.0090158 k( 76) = ( 0.0909091 0.2727273 -0.2727273), wk = 0.0090158 k( 77) = ( 0.0909091 0.2727273 -0.1818182), wk = 0.0090158 k( 78) = ( 0.0909091 0.2727273 -0.0909091), wk = 0.0090158 k( 79) = ( 0.0909091 0.3636364 0.0000000), wk = 0.0090158 k( 80) = ( 0.0909091 0.3636364 0.0909091), wk = 0.0090158 k( 81) = ( 0.0909091 0.3636364 0.1818182), wk = 0.0090158 k( 82) = ( 0.0909091 0.3636364 0.2727273), wk = 0.0090158 k( 83) = ( 0.0909091 0.3636364 0.3636364), wk = 0.0090158 k( 84) = ( 0.0909091 0.3636364 0.4545455), wk = 0.0090158 k( 85) = ( 0.0909091 0.3636364 -0.4545455), wk = 0.0090158 k( 86) = ( 0.0909091 0.3636364 -0.3636364), wk = 0.0090158 k( 87) = ( 0.0909091 0.3636364 -0.2727273), wk = 0.0090158 k( 88) = ( 0.0909091 0.3636364 -0.1818182), wk = 0.0090158 k( 89) = ( 0.0909091 0.3636364 -0.0909091), wk = 0.0090158 k( 90) = ( 0.0909091 0.4545455 -0.0000000), wk = 0.0090158 k( 91) = ( 0.0909091 0.4545455 0.0909091), wk = 0.0090158 k( 92) = ( 0.0909091 0.4545455 0.1818182), wk = 0.0090158 k( 93) = ( 0.0909091 0.4545455 0.2727273), wk = 0.0090158 k( 94) = ( 0.0909091 0.4545455 0.3636364), wk = 0.0090158 k( 95) = ( 0.0909091 0.4545455 0.4545455), wk = 0.0090158 k( 96) = ( 0.0909091 0.4545455 -0.4545455), wk = 0.0090158 k( 97) = ( 0.0909091 0.4545455 -0.3636364), wk = 0.0090158 k( 98) = ( 0.0909091 0.4545455 -0.2727273), wk = 0.0090158 k( 99) = ( 0.0909091 0.4545455 -0.1818182), wk = 0.0090158 k( 100) = ( 0.0909091 0.4545455 -0.0909091), wk = 0.0090158 k( 101) = ( 0.0909091 -0.4545455 0.0000000), wk = 0.0090158 k( 102) = ( 0.0909091 -0.4545455 0.1818182), wk = 0.0090158 k( 103) = ( 0.0909091 -0.4545455 0.2727273), wk = 0.0090158 k( 104) = ( 0.0909091 -0.4545455 0.3636364), wk = 0.0090158 k( 105) = ( 0.0909091 -0.4545455 0.4545455), wk = 0.0090158 k( 106) = ( 0.0909091 -0.4545455 -0.4545455), wk = 0.0045079 k( 107) = ( 0.1818182 0.3636364 0.0000000), wk = 0.0090158 k( 108) = ( 0.1818182 0.3636364 0.0909091), wk = 0.0090158 k( 109) = ( 0.1818182 0.3636364 0.1818182), wk = 0.0045079 k( 110) = ( 0.1818182 0.3636364 0.4545455), wk = 0.0090158 k( 111) = ( 0.1818182 0.3636364 -0.4545455), wk = 0.0090158 k( 112) = ( 0.1818182 0.3636364 -0.3636364), wk = 0.0090158 k( 113) = ( 0.1818182 0.4545455 -0.0000000), wk = 0.0090158 k( 114) = ( 0.1818182 0.4545455 0.0909091), wk = 0.0090158 k( 115) = ( 0.1818182 0.4545455 0.1818182), wk = 0.0090158 k( 116) = ( 0.1818182 0.4545455 0.2727273), wk = 0.0090158 k( 117) = ( 0.1818182 0.4545455 0.3636364), wk = 0.0090158 k( 118) = ( 0.1818182 0.4545455 0.4545455), wk = 0.0090158 k( 119) = ( 0.1818182 0.4545455 -0.4545455), wk = 0.0090158 k( 120) = ( 0.1818182 0.4545455 -0.3636364), wk = 0.0090158 k( 121) = ( 0.1818182 0.4545455 -0.2727273), wk = 0.0090158 k( 122) = ( 0.1818182 0.4545455 -0.1818182), wk = 0.0090158 k( 123) = ( 0.1818182 0.4545455 -0.0909091), wk = 0.0090158 k( 124) = ( 0.1818182 -0.4545455 -0.0000000), wk = 0.0090158 k( 125) = ( 0.1818182 -0.4545455 0.0909091), wk = 0.0090158 k( 126) = ( 0.1818182 -0.4545455 0.1818182), wk = 0.0090158 k( 127) = ( 0.1818182 -0.4545455 0.2727273), wk = 0.0090158 k( 128) = ( 0.1818182 -0.4545455 0.3636364), wk = 0.0090158 k( 129) = ( 0.1818182 -0.4545455 0.4545455), wk = 0.0090158 k( 130) = ( 0.1818182 -0.4545455 -0.4545455), wk = 0.0090158 k( 131) = ( 0.1818182 -0.4545455 -0.3636364), wk = 0.0090158 k( 132) = ( 0.1818182 -0.4545455 -0.2727273), wk = 0.0090158 k( 133) = ( 0.1818182 -0.4545455 -0.1818182), wk = 0.0090158 k( 134) = ( 0.1818182 -0.4545455 -0.0909091), wk = 0.0090158 k( 135) = ( 0.2727273 -0.4545455 -0.0000000), wk = 0.0090158 k( 136) = ( 0.2727273 -0.4545455 0.0909091), wk = 0.0090158 k( 137) = ( 0.2727273 -0.4545455 0.1818182), wk = 0.0090158 k( 138) = ( 0.2727273 -0.4545455 0.2727273), wk = 0.0045079 k( 139) = ( 0.2727273 -0.4545455 -0.3636364), wk = 0.0090158 k( 140) = ( 0.2727273 -0.4545455 -0.2727273), wk = 0.0090158 k( 141) = ( 0.2727273 -0.3636364 -0.0000000), wk = 0.0090158 k( 142) = ( 0.2727273 -0.3636364 0.0909091), wk = 0.0090158 k( 143) = ( 0.2727273 -0.3636364 0.3636364), wk = 0.0090158 k( 144) = ( 0.2727273 -0.3636364 0.4545455), wk = 0.0090158 k( 145) = ( 0.2727273 -0.3636364 -0.4545455), wk = 0.0090158 k( 146) = ( 0.2727273 -0.3636364 -0.3636364), wk = 0.0045079 Dense grid: 10777 G-vectors FFT dimensions: ( 32, 32, 32) Smooth grid: 10777 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 82, 28) NL pseudopotentials 0.03 Mb ( 41, 48) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 299) G-vector shells 0.00 Mb ( 110) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 82, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.04 Mb ( 48, 2, 28) Arrays for rho mixing 0.12 Mb ( 1024, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 19.99947, renormalised to 20.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 1.6 secs per-process dynamical memory: 16.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 5.6 secs total energy = -224.48595618 Ry Harris-Foulkes estimate = -225.55155112 Ry estimated scf accuracy < 1.29693187 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-03, avg # of iterations = 2.6 total cpu time spent up to now is 9.5 secs total energy = -223.52807661 Ry Harris-Foulkes estimate = -227.44138291 Ry estimated scf accuracy < 14.43233688 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-03, avg # of iterations = 2.0 total cpu time spent up to now is 12.8 secs total energy = -225.29914671 Ry Harris-Foulkes estimate = -225.31526818 Ry estimated scf accuracy < 0.06538258 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-04, avg # of iterations = 1.9 total cpu time spent up to now is 15.5 secs total energy = -225.30019410 Ry Harris-Foulkes estimate = -225.30374777 Ry estimated scf accuracy < 0.01132408 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-05, avg # of iterations = 2.0 total cpu time spent up to now is 18.3 secs total energy = -225.30203101 Ry Harris-Foulkes estimate = -225.30215150 Ry estimated scf accuracy < 0.00031773 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-06, avg # of iterations = 2.3 total cpu time spent up to now is 21.5 secs total energy = -225.30210042 Ry Harris-Foulkes estimate = -225.30213675 Ry estimated scf accuracy < 0.00012279 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-07, avg # of iterations = 1.3 total cpu time spent up to now is 23.9 secs total energy = -225.30212025 Ry Harris-Foulkes estimate = -225.30212238 Ry estimated scf accuracy < 0.00001028 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-08, avg # of iterations = 1.1 total cpu time spent up to now is 26.2 secs total energy = -225.30212020 Ry Harris-Foulkes estimate = -225.30212083 Ry estimated scf accuracy < 0.00000218 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 1.8 total cpu time spent up to now is 29.0 secs total energy = -225.30212048 Ry Harris-Foulkes estimate = -225.30212048 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-11, avg # of iterations = 2.6 total cpu time spent up to now is 32.4 secs total energy = -225.30212048 Ry Harris-Foulkes estimate = -225.30212049 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-11, avg # of iterations = 1.8 total cpu time spent up to now is 35.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1363 PWs) bands (ev): -60.4637 -60.4637 -30.1353 -30.1353 -28.9274 -28.9274 -28.9274 -28.9274 0.5671 0.5671 16.8329 16.8329 16.8329 16.8329 16.8941 16.8941 17.0039 17.0039 17.0435 17.0435 17.0435 17.0435 17.6844 17.6844 17.6844 17.6844 25.6399 25.6399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1113 ( 1345 PWs) bands (ev): -60.4546 -60.4546 -30.1426 -30.1426 -28.9413 -28.9413 -28.9294 -28.9294 0.7372 0.7372 15.7139 15.7139 15.8929 15.8929 15.9050 15.9050 17.0955 17.0955 17.1000 17.1000 17.7219 17.7219 18.8162 18.8162 18.8209 18.8209 26.0714 26.0714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9989 0.9989 0.0000 0.0000 k = 0.0000 0.0000 0.2227 ( 1336 PWs) bands (ev): -60.4452 -60.4452 -30.1632 -30.1632 -28.9786 -28.9786 -28.9351 -28.9351 1.2232 1.2232 14.0881 14.0881 14.7534 14.7534 14.7628 14.7628 17.4345 17.4345 17.4373 17.4373 18.1907 18.1907 20.2453 20.2453 20.2534 20.2534 26.9679 26.9679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3340 ( 1338 PWs) bands (ev): -60.4366 -60.4366 -30.1912 -30.1912 -29.0260 -29.0260 -28.9427 -28.9427 1.9510 1.9510 12.3771 12.3771 13.8291 13.8291 13.8384 13.8384 17.8918 17.8918 17.8936 17.8936 18.6498 18.6498 21.5420 21.5420 21.5531 21.5531 27.3887 27.3887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4454 ( 1335 PWs) bands (ev): -60.4262 -60.4262 -30.2180 -30.2180 -29.0678 -29.0678 -28.9498 -28.9498 2.7692 2.7692 10.8677 10.8677 13.1921 13.1921 13.2018 13.2018 18.3439 18.3439 18.3445 18.3445 19.1694 19.1694 22.5788 22.5788 22.5922 22.5922 26.7602 26.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5567 ( 1335 PWs) bands (ev): -60.4206 -60.4206 -30.2345 -30.2345 -29.0920 -29.0920 -28.9539 -28.9539 3.3786 3.3786 9.9021 9.9021 12.8672 12.8672 12.8771 12.8771 18.6454 18.6454 18.6481 18.6481 19.5485 19.5485 23.1701 23.1701 23.1848 23.1848 25.9904 25.9904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.0371 ( 1345 PWs) bands (ev): -60.4546 -60.4546 -30.1426 -30.1426 -28.9413 -28.9413 -28.9294 -28.9294 0.7372 0.7372 15.7139 15.7139 15.8929 15.8929 15.9050 15.9050 17.0955 17.0955 17.1000 17.1000 17.7219 17.7219 18.8162 18.8162 18.8209 18.8209 26.0714 26.0714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9989 0.9989 0.0000 0.0000 k = 0.0000 0.1050 0.0742 ( 1331 PWs) bands (ev): -60.4489 -60.4489 -30.1450 -30.1450 -28.9419 -28.9419 -28.9340 -28.9340 0.7902 0.7902 15.0978 15.0978 16.0513 16.0513 16.0833 16.0833 16.7167 16.7167 17.7664 17.7664 17.9789 17.9789 18.0165 18.0165 19.3662 19.3662 26.2500 26.2500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.1856 ( 1338 PWs) bands (ev): -60.4466 -60.4466 -30.1611 -30.1611 -28.9704 -28.9704 -28.9399 -28.9399 1.1590 1.1590 13.9368 13.9368 15.1322 15.1322 15.3214 15.3214 16.8784 16.8784 17.7187 17.7187 18.4070 18.4070 19.1469 19.1469 20.4104 20.4104 27.0704 27.0704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.2969 ( 1338 PWs) bands (ev): -60.4383 -60.4383 -30.1863 -30.1863 -29.0139 -29.0139 -28.9476 -28.9476 1.7873 1.7873 12.6630 12.6630 14.0033 14.0033 14.3814 14.3814 17.2967 17.2967 18.0553 18.0553 18.7482 18.7482 20.4160 20.4160 21.5940 21.5940 27.7928 27.7928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.4082 ( 1327 PWs) bands (ev): -60.4247 -60.4247 -30.2131 -30.2131 -29.0567 -29.0567 -28.9556 -28.9556 2.5541 2.5541 11.3338 11.3338 13.2329 13.2329 13.6101 13.6101 17.8180 17.8180 18.4554 18.4554 19.1561 19.1561 21.5904 21.5904 22.5258 22.5258 27.5809 27.5809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.5196 ( 1332 PWs) bands (ev): -60.4196 -60.4196 -30.2328 -30.2328 -29.0863 -29.0863 -28.9614 -28.9614 3.2264 3.2264 10.2832 10.2832 12.8442 12.8442 13.1004 13.1004 18.3136 18.3136 18.7056 18.7056 19.4665 19.4665 22.5406 22.5406 22.8980 22.8980 26.8501 26.8501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.5938 ( 1340 PWs) bands (ev): -60.4207 -60.4207 -30.2383 -30.2383 -29.0943 -29.0943 -28.9630 -28.9630 3.4456 3.4456 9.9595 9.9595 12.8111 12.8111 12.8917 12.8917 18.6057 18.6057 18.6386 18.6386 19.5385 19.5385 22.7122 22.7122 23.1104 23.1104 26.5568 26.5568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.4825 ( 1330 PWs) bands (ev): -60.4208 -60.4208 -30.2275 -30.2275 -29.0785 -29.0785 -28.9597 -28.9597 3.0442 3.0442 10.5609 10.5609 13.0013 13.0013 13.1087 13.1087 18.3293 18.3293 18.5607 18.5607 19.3614 19.3614 22.0619 22.0619 23.1390 23.1390 27.0014 27.0014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.3711 ( 1342 PWs) bands (ev): -60.4333 -60.4333 -30.2045 -30.2045 -29.0437 -29.0437 -28.9526 -28.9526 2.3061 2.3061 11.7801 11.7801 13.4072 13.4072 13.7041 13.7041 17.8505 17.8505 18.2453 18.2453 18.9934 18.9934 21.0447 21.0447 22.5267 22.5267 27.6776 27.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.2598 ( 1337 PWs) bands (ev): -60.4407 -60.4407 -30.1772 -30.1772 -28.9997 -28.9997 -28.9434 -28.9434 1.5640 1.5640 13.2450 13.2450 14.1010 14.1010 14.5471 14.5471 17.3997 17.3997 17.9260 17.9260 18.6018 18.6018 19.8752 19.8752 21.4758 21.4758 27.5346 27.5346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.1485 ( 1331 PWs) bands (ev): -60.4460 -60.4460 -30.1543 -30.1543 -28.9610 -28.9610 -28.9348 -28.9348 1.0087 1.0087 14.6709 14.6709 15.0092 15.0092 15.4447 15.4447 17.0773 17.0773 17.6052 17.6052 18.2368 18.2368 18.8804 18.8804 20.1671 20.1671 26.6886 26.6886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9172 0.9172 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.0742 ( 1336 PWs) bands (ev): -60.4452 -60.4452 -30.1632 -30.1632 -28.9786 -28.9786 -28.9351 -28.9351 1.2232 1.2232 14.0881 14.0881 14.7534 14.7534 14.7628 14.7628 17.4345 17.4345 17.4373 17.4373 18.1907 18.1907 20.2453 20.2453 20.2534 20.2534 26.9679 26.9679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.0371 ( 1338 PWs) bands (ev): -60.4466 -60.4466 -30.1611 -30.1611 -28.9704 -28.9704 -28.9399 -28.9399 1.1590 1.1590 13.9368 13.9368 15.1322 15.1322 15.3214 15.3214 16.8784 16.8784 17.7187 17.7187 18.4070 18.4070 19.1469 19.1469 20.4104 20.4104 27.0704 27.0704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.1485 ( 1327 PWs) bands (ev): -60.4390 -60.4390 -30.1716 -30.1716 -28.9809 -28.9809 -28.9527 -28.9527 1.3803 1.3803 13.1506 13.1506 15.4417 15.4417 15.4758 15.4758 16.2866 16.2866 17.9303 17.9303 18.8730 18.8730 18.9152 18.9152 20.6269 20.6269 27.7871 27.7871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9500 0.9500 0.4620 0.4620 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.2598 ( 1329 PWs) bands (ev): -60.4328 -60.4328 -30.1918 -30.1918 -29.0132 -29.0132 -28.9628 -28.9628 1.8457 1.8457 12.3460 12.3460 14.6268 14.6268 14.9361 14.9361 16.5106 16.5106 18.1739 18.1739 19.1234 19.1234 19.5493 19.5493 21.3211 21.3211 28.6089 28.6089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.3711 ( 1331 PWs) bands (ev): -60.4249 -60.4249 -30.2155 -30.2155 -29.0506 -29.0506 -28.9728 -28.9728 2.4609 2.4609 11.5957 11.5957 13.5779 13.5779 14.1882 14.1882 17.0329 17.0329 18.5666 18.5666 19.2950 19.2950 20.4550 20.4550 22.0179 22.0179 28.9192 28.9192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.4825 ( 1334 PWs) bands (ev): -60.4187 -60.4187 -30.2350 -30.2350 -29.0798 -29.0798 -28.9812 -28.9812 3.0587 3.0587 10.9095 10.9095 12.8769 12.8769 13.5561 13.5561 17.6565 17.6565 18.7947 18.7947 19.4297 19.4297 21.4553 21.4553 22.2363 22.2363 28.4731 28.4731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.6309 ( 1324 PWs) bands (ev): -60.4119 -60.4119 -30.2435 -30.2435 -29.0925 -29.0925 -28.9848 -28.9848 3.3962 3.3962 10.4899 10.4899 12.6639 12.6639 13.1606 13.1606 18.2647 18.2647 18.7417 18.7417 19.4511 19.4511 21.9794 21.9794 22.4064 22.4064 28.0166 28.0166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.5196 ( 1326 PWs) bands (ev): -60.4146 -60.4146 -30.2385 -30.2385 -29.0859 -29.0859 -28.9819 -28.9819 3.2732 3.2732 10.6266 10.6266 12.8328 12.8328 13.0256 13.0256 18.4283 18.4283 18.6273 18.6273 19.4049 19.4049 21.3285 21.3285 23.0200 23.0200 28.0546 28.0546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.4082 ( 1330 PWs) bands (ev): -60.4225 -60.4225 -30.2218 -30.2218 -29.0625 -29.0625 -28.9724 -28.9724 2.7622 2.7622 11.2949 11.2949 13.1600 13.1600 13.2953 13.2953 17.9941 17.9941 18.6780 18.6780 19.3350 19.3350 20.4794 20.4794 23.0760 23.0760 28.4311 28.4311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.2969 ( 1336 PWs) bands (ev): -60.4329 -60.4329 -30.1989 -30.1989 -29.0303 -29.0303 -28.9582 -28.9582 2.1201 2.1201 12.2419 12.2419 13.5321 13.5321 13.9396 13.9396 17.6179 17.6179 18.4854 18.4854 19.1060 19.1060 19.7928 19.7928 22.4953 22.4953 28.2732 28.2732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.1856 ( 1337 PWs) bands (ev): -60.4407 -60.4407 -30.1772 -30.1772 -28.9997 -28.9997 -28.9434 -28.9434 1.5640 1.5640 13.2450 13.2450 14.1010 14.1010 14.5471 14.5471 17.3997 17.3997 17.9260 17.9260 18.6018 18.6018 19.8752 19.8752 21.4758 21.4758 27.5346 27.5346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.1113 ( 1338 PWs) bands (ev): -60.4366 -60.4366 -30.1912 -30.1912 -29.0260 -29.0260 -28.9427 -28.9427 1.9510 1.9510 12.3771 12.3771 13.8291 13.8291 13.8384 13.8384 17.8918 17.8918 17.8936 17.8936 18.6498 18.6498 21.5420 21.5420 21.5531 21.5531 27.3887 27.3887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.0000 ( 1338 PWs) bands (ev): -60.4383 -60.4383 -30.1863 -30.1863 -29.0139 -29.0139 -28.9476 -28.9476 1.7873 1.7873 12.6630 12.6630 14.0033 14.0033 14.3814 14.3814 17.2967 17.2967 18.0553 18.0553 18.7482 18.7482 20.4160 20.4160 21.5940 21.5940 27.7928 27.7928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.1113 ( 1329 PWs) bands (ev): -60.4328 -60.4328 -30.1918 -30.1918 -29.0132 -29.0132 -28.9628 -28.9628 1.8457 1.8457 12.3460 12.3460 14.6268 14.6268 14.9361 14.9361 16.5106 16.5106 18.1739 18.1739 19.1234 19.1234 19.5493 19.5493 21.3211 21.3211 28.6089 28.6089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.2227 ( 1331 PWs) bands (ev): -60.4282 -60.4282 -30.2063 -30.2063 -29.0301 -29.0301 -28.9774 -28.9774 2.1051 2.1051 11.9008 11.9008 15.1547 15.1547 15.1928 15.1928 15.7296 15.7296 18.1511 18.1511 19.3402 19.3402 19.3884 19.3884 21.2551 21.2551 29.2882 29.2882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.3340 ( 1327 PWs) bands (ev): -60.4197 -60.4197 -30.2249 -30.2249 -29.0566 -29.0566 -28.9894 -28.9894 2.5016 2.5016 11.5730 11.5730 14.3323 14.3323 14.8188 14.8188 16.1748 16.1748 18.5125 18.5125 19.4135 19.4135 19.6315 19.6315 21.5075 21.5075 29.6410 29.6410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.4454 ( 1319 PWs) bands (ev): -60.4106 -60.4106 -30.2412 -30.2412 -29.0788 -29.0788 -29.0009 -29.0009 2.9308 2.9308 11.4077 11.4077 13.2983 13.2983 14.1991 14.1991 16.8743 16.8743 18.9207 18.9207 19.4117 19.4117 20.2837 20.2837 21.5720 21.5720 29.7515 29.7515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3640 0.3640 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.6680 ( 1332 PWs) bands (ev): -60.4119 -60.4119 -30.2500 -30.2500 -29.0901 -29.0901 -29.0086 -29.0086 3.2615 3.2615 11.3111 11.3111 12.5745 12.5745 13.6373 13.6373 17.6067 17.6067 18.8543 18.8543 19.3902 19.3902 21.2605 21.2605 21.2980 21.2980 29.5884 29.5884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9869 0.9869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.5567 ( 1328 PWs) bands (ev): -60.4111 -60.4111 -30.2486 -30.2486 -29.0892 -29.0892 -29.0068 -29.0068 3.3611 3.3611 11.1296 11.1296 12.4587 12.4587 13.2609 13.2609 18.3113 18.3113 18.6106 18.6106 19.4455 19.4455 20.7417 20.7417 22.2955 22.2955 29.4099 29.4099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.4454 ( 1322 PWs) bands (ev): -60.4132 -60.4132 -30.2380 -30.2380 -29.0789 -29.0789 -28.9933 -28.9933 3.1687 3.1687 11.0638 11.0638 12.7971 12.7971 13.1073 13.1073 18.2941 18.2941 18.7644 18.7644 19.5172 19.5172 20.3012 20.3012 22.9868 22.9868 29.1702 29.1702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.3340 ( 1330 PWs) bands (ev): -60.4225 -60.4225 -30.2218 -30.2218 -29.0625 -29.0625 -28.9724 -28.9724 2.7622 2.7622 11.2949 11.2949 13.1600 13.1600 13.2953 13.2953 17.9941 17.9941 18.6780 18.6780 19.3350 19.3350 20.4794 20.4794 23.0760 23.0760 28.4311 28.4311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.2227 ( 1342 PWs) bands (ev): -60.4333 -60.4333 -30.2045 -30.2045 -29.0437 -29.0437 -28.9526 -28.9526 2.3061 2.3061 11.7801 11.7801 13.4072 13.4072 13.7041 13.7041 17.8505 17.8505 18.2453 18.2453 18.9934 18.9934 21.0447 21.0447 22.5267 22.5267 27.6776 27.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.1485 ( 1335 PWs) bands (ev): -60.4262 -60.4262 -30.2180 -30.2180 -29.0678 -29.0678 -28.9498 -28.9498 2.7692 2.7692 10.8677 10.8677 13.1921 13.1921 13.2018 13.2018 18.3439 18.3439 18.3445 18.3445 19.1694 19.1694 22.5788 22.5788 22.5922 22.5922 26.7602 26.7602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.0371 ( 1327 PWs) bands (ev): -60.4247 -60.4247 -30.2131 -30.2131 -29.0567 -29.0567 -28.9556 -28.9556 2.5541 2.5541 11.3338 11.3338 13.2329 13.2329 13.6101 13.6101 17.8180 17.8180 18.4554 18.4554 19.1561 19.1561 21.5904 21.5904 22.5258 22.5258 27.5809 27.5809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.0742 ( 1331 PWs) bands (ev): -60.4249 -60.4249 -30.2155 -30.2155 -29.0506 -29.0506 -28.9728 -28.9728 2.4609 2.4609 11.5957 11.5957 13.5779 13.5779 14.1882 14.1882 17.0329 17.0329 18.5666 18.5666 19.2950 19.2950 20.4550 20.4550 22.0179 22.0179 28.9192 28.9192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.1856 ( 1327 PWs) bands (ev): -60.4197 -60.4197 -30.2249 -30.2249 -29.0566 -29.0566 -28.9894 -28.9894 2.5016 2.5016 11.5730 11.5730 14.3323 14.3323 14.8188 14.8188 16.1748 16.1748 18.5125 18.5125 19.4135 19.4135 19.6315 19.6315 21.5075 21.5075 29.6410 29.6410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.2969 ( 1323 PWs) bands (ev): -60.4134 -60.4134 -30.2380 -30.2380 -29.0734 -29.0734 -29.0001 -29.0001 2.6519 2.6519 11.5349 11.5349 15.1428 15.1428 15.1853 15.1853 15.2637 15.2637 18.3652 18.3652 19.3795 19.3795 19.4317 19.4317 21.2230 21.2230 29.4075 29.4075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.4082 ( 1325 PWs) bands (ev): -60.4098 -60.4098 -30.2498 -30.2498 -29.0882 -29.0882 -29.0102 -29.0102 2.8689 2.8689 11.6154 11.6154 14.1655 14.1655 14.8800 14.8800 16.0315 16.0315 18.8058 18.8058 19.3205 19.3205 19.4017 19.4017 21.0555 21.0555 29.3022 29.3022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.7052 ( 1324 PWs) bands (ev): -60.4069 -60.4069 -30.2560 -30.2560 -29.0933 -29.0933 -29.0200 -29.0200 3.1015 3.1015 11.8139 11.8139 13.0639 13.0639 14.2767 14.2767 16.8122 16.8122 19.0227 19.0227 19.3303 19.3303 20.0751 20.0751 20.8428 20.8428 29.7555 29.7555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.5938 ( 1316 PWs) bands (ev): -60.4039 -60.4039 -30.2551 -30.2551 -29.0913 -29.0913 -29.0214 -29.0214 3.2882 3.2882 11.9894 11.9894 12.1124 12.1124 13.6979 13.6979 17.6131 17.6131 18.8653 18.8653 19.4429 19.4429 20.6306 20.6306 21.2415 21.2415 30.1782 30.1782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9710 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.4825 ( 1328 PWs) bands (ev): -60.4111 -60.4111 -30.2486 -30.2486 -29.0892 -29.0892 -29.0068 -29.0068 3.3611 3.3611 11.1296 11.1296 12.4587 12.4587 13.2609 13.2609 18.3113 18.3113 18.6106 18.6106 19.4455 19.4455 20.7417 20.7417 22.2955 22.2955 29.4099 29.4099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.3711 ( 1326 PWs) bands (ev): -60.4146 -60.4146 -30.2385 -30.2385 -29.0859 -29.0859 -28.9819 -28.9819 3.2732 3.2732 10.6266 10.6266 12.8328 12.8328 13.0256 13.0256 18.4283 18.4283 18.6273 18.6273 19.4049 19.4049 21.3285 21.3285 23.0200 23.0200 28.0546 28.0546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.2598 ( 1330 PWs) bands (ev): -60.4208 -60.4208 -30.2275 -30.2275 -29.0785 -29.0785 -28.9597 -28.9597 3.0442 3.0442 10.5609 10.5609 13.0013 13.0013 13.1087 13.1087 18.3293 18.3293 18.5607 18.5607 19.3614 19.3614 22.0619 22.0619 23.1390 23.1390 27.0014 27.0014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.1856 ( 1335 PWs) bands (ev): -60.4206 -60.4206 -30.2345 -30.2345 -29.0920 -29.0920 -28.9539 -28.9539 3.3786 3.3786 9.9021 9.9021 12.8672 12.8672 12.8771 12.8771 18.6454 18.6454 18.6481 18.6481 19.5485 19.5485 23.1701 23.1701 23.1848 23.1848 25.9904 25.9904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.0742 ( 1332 PWs) bands (ev): -60.4196 -60.4196 -30.2328 -30.2328 -29.0863 -29.0863 -28.9614 -28.9614 3.2264 3.2264 10.2832 10.2832 12.8442 12.8442 13.1004 13.1004 18.3136 18.3136 18.7056 18.7056 19.4665 19.4665 22.5406 22.5406 22.8980 22.8980 26.8501 26.8501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.0371 ( 1334 PWs) bands (ev): -60.4187 -60.4187 -30.2350 -30.2350 -29.0798 -29.0798 -28.9812 -28.9812 3.0587 3.0587 10.9095 10.9095 12.8769 12.8769 13.5561 13.5561 17.6565 17.6565 18.7947 18.7947 19.4297 19.4297 21.4553 21.4553 22.2363 22.2363 28.4731 28.4731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.1485 ( 1319 PWs) bands (ev): -60.4106 -60.4106 -30.2412 -30.2412 -29.0788 -29.0788 -29.0009 -29.0009 2.9308 2.9308 11.4077 11.4077 13.2983 13.2983 14.1991 14.1991 16.8743 16.8743 18.9207 18.9207 19.4117 19.4117 20.2837 20.2837 21.5720 21.5720 29.7515 29.7515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3640 0.3640 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.2598 ( 1325 PWs) bands (ev): -60.4098 -60.4098 -30.2498 -30.2498 -29.0882 -29.0882 -29.0102 -29.0102 2.8689 2.8689 11.6154 11.6154 14.1655 14.1655 14.8800 14.8800 16.0315 16.0315 18.8058 18.8058 19.3205 19.3205 19.4017 19.4017 21.0555 21.0555 29.3022 29.3022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249 0.3711 ( 1338 PWs) bands (ev): -60.4122 -60.4122 -30.2569 -30.2569 -29.0987 -29.0987 -29.0138 -29.0138 2.8812 2.8812 11.7289 11.7289 14.9862 14.9862 15.2312 15.2312 15.2782 15.2782 18.4718 18.4718 19.1913 19.1913 19.2454 19.2454 20.7649 20.7649 28.7750 28.7750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.7423 ( 1328 PWs) bands (ev): -60.4077 -60.4077 -30.2591 -30.2591 -29.0998 -29.0998 -29.0181 -29.0181 2.9644 2.9644 11.8179 11.8179 14.0994 14.0994 14.9372 14.9372 16.0023 16.0023 18.9813 18.9813 19.1432 19.1432 19.2335 19.2335 20.7050 20.7050 28.9900 28.9900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.6309 ( 1324 PWs) bands (ev): -60.4069 -60.4069 -30.2560 -30.2560 -29.0933 -29.0933 -29.0200 -29.0200 3.1015 3.1015 11.8139 11.8139 13.0639 13.0639 14.2767 14.2767 16.8122 16.8122 19.0227 19.0227 19.3303 19.3303 20.0751 20.0751 20.8428 20.8428 29.7555 29.7555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.5196 ( 1332 PWs) bands (ev): -60.4119 -60.4119 -30.2500 -30.2500 -29.0901 -29.0901 -29.0086 -29.0086 3.2615 3.2615 11.3111 11.3111 12.5745 12.5745 13.6373 13.6373 17.6067 17.6067 18.8543 18.8543 19.3902 19.3902 21.2605 21.2605 21.2980 21.2980 29.5884 29.5884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9869 0.9869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.4082 ( 1324 PWs) bands (ev): -60.4119 -60.4119 -30.2435 -30.2435 -29.0925 -29.0925 -28.9848 -28.9848 3.3962 3.3962 10.4899 10.4899 12.6639 12.6639 13.1606 13.1606 18.2647 18.2647 18.7417 18.7417 19.4511 19.4511 21.9794 21.9794 22.4064 22.4064 28.0166 28.0166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.2969 ( 1340 PWs) bands (ev): -60.4207 -60.4207 -30.2383 -30.2383 -29.0943 -29.0943 -28.9630 -28.9630 3.4456 3.4456 9.9595 9.9595 12.8111 12.8111 12.8917 12.8917 18.6057 18.6057 18.6386 18.6386 19.5385 19.5385 22.7122 22.7122 23.1104 23.1104 26.5568 26.5568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.1113 ( 1338 PWs) bands (ev): -60.4466 -60.4466 -30.1611 -30.1611 -28.9704 -28.9704 -28.9399 -28.9399 1.1590 1.1590 13.9368 13.9368 15.1322 15.1322 15.3214 15.3214 16.8784 16.8784 17.7187 17.7187 18.4070 18.4070 19.1469 19.1469 20.4104 20.4104 27.0704 27.0704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.0000 ( 1331 PWs) bands (ev): -60.4460 -60.4460 -30.1543 -30.1543 -28.9610 -28.9610 -28.9348 -28.9348 1.0087 1.0087 14.6709 14.6709 15.0092 15.0092 15.4447 15.4447 17.0773 17.0773 17.6052 17.6052 18.2368 18.2368 18.8804 18.8804 20.1671 20.1671 26.6886 26.6886 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9172 0.9172 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.2227 ( 1338 PWs) bands (ev): -60.4406 -60.4406 -30.1792 -30.1792 -28.9983 -28.9983 -28.9504 -28.9504 1.5858 1.5858 12.9707 12.9707 14.5255 14.5255 14.7379 14.7379 16.9906 16.9906 18.0722 18.0722 18.9029 18.9029 19.3549 19.3549 21.3255 21.3255 27.8951 27.8951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6791 0.6791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.3340 ( 1335 PWs) bands (ev): -60.4308 -60.4308 -30.2035 -30.2035 -29.0361 -29.0361 -28.9618 -28.9618 2.2113 2.2113 11.9816 11.9816 13.6624 13.6624 14.0190 14.0190 17.3784 17.3784 18.4263 18.4263 19.1416 19.1416 20.1689 20.1689 22.2680 22.2680 28.4610 28.4610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.4454 ( 1337 PWs) bands (ev): -60.4232 -60.4232 -30.2264 -30.2264 -29.0705 -29.0705 -28.9718 -28.9718 2.8846 2.8846 11.0315 11.0315 13.0351 13.0351 13.4202 13.4202 17.8584 17.8584 18.6669 18.6669 19.3465 19.3465 21.1403 21.1403 22.7694 22.7694 28.1673 28.1673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.6680 ( 1329 PWs) bands (ev): -60.4153 -60.4153 -30.2402 -30.2402 -29.0906 -29.0906 -28.9775 -28.9775 3.3558 3.3558 10.3927 10.3927 12.7580 12.7580 13.0761 13.0761 18.3431 18.3431 18.7060 18.7060 19.4557 19.4557 21.9710 21.9710 22.7477 22.7477 27.6646 27.6646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.1485 ( 1338 PWs) bands (ev): -60.4383 -60.4383 -30.1863 -30.1863 -29.0139 -29.0139 -28.9476 -28.9476 1.7873 1.7873 12.6630 12.6630 14.0033 14.0033 14.3814 14.3814 17.2967 17.2967 18.0553 18.0553 18.7482 18.7482 20.4160 20.4160 21.5940 21.5940 27.7928 27.7928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.0371 ( 1337 PWs) bands (ev): -60.4407 -60.4407 -30.1772 -30.1772 -28.9997 -28.9997 -28.9434 -28.9434 1.5640 1.5640 13.2450 13.2450 14.1010 14.1010 14.5471 14.5471 17.3997 17.3997 17.9260 17.9260 18.6018 18.6018 19.8752 19.8752 21.4758 21.4758 27.5346 27.5346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.0742 ( 1338 PWs) bands (ev): -60.4406 -60.4406 -30.1792 -30.1792 -28.9983 -28.9983 -28.9504 -28.9504 1.5858 1.5858 12.9707 12.9707 14.5255 14.5255 14.7379 14.7379 16.9906 16.9906 18.0722 18.0722 18.9029 18.9029 19.3549 19.3549 21.3255 21.3255 27.8951 27.8951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6791 0.6791 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.1856 ( 1329 PWs) bands (ev): -60.4328 -60.4328 -30.1918 -30.1918 -29.0132 -29.0132 -28.9628 -28.9628 1.8457 1.8457 12.3460 12.3460 14.6268 14.6268 14.9361 14.9361 16.5106 16.5106 18.1739 18.1739 19.1234 19.1234 19.5493 19.5493 21.3211 21.3211 28.6089 28.6089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.2969 ( 1327 PWs) bands (ev): -60.4250 -60.4250 -30.2111 -30.2111 -29.0401 -29.0401 -28.9763 -28.9763 2.2862 2.2862 11.7921 11.7921 14.2706 14.2706 14.3447 14.3447 16.7218 16.7218 18.4889 18.4889 19.3707 19.3707 19.6706 19.6706 21.7732 21.7732 29.2845 29.2845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.4082 ( 1328 PWs) bands (ev): -60.4178 -60.4178 -30.2308 -30.2308 -29.0675 -29.0675 -28.9896 -28.9896 2.7976 2.7976 11.3781 11.3781 13.3854 13.3854 13.8553 13.8553 17.2299 17.2299 18.8188 18.8188 19.4094 19.4094 20.2015 20.2015 22.0945 22.0945 29.5657 29.5657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.7052 ( 1324 PWs) bands (ev): -60.4111 -60.4111 -30.2445 -30.2445 -29.0859 -29.0859 -28.9994 -28.9994 3.2202 3.2202 11.0821 11.0821 12.7524 12.7524 13.4439 13.4439 17.8089 17.8089 18.8341 18.8341 19.4037 19.4037 21.0342 21.0342 21.9970 21.9970 29.2831 29.2831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.5938 ( 1323 PWs) bands (ev): -60.4094 -60.4094 -30.2478 -30.2478 -29.0905 -29.0905 -29.0018 -29.0018 3.3774 3.3774 10.9313 10.9313 12.5870 12.5870 13.1955 13.1955 18.3645 18.3645 18.5944 18.5944 19.3933 19.3933 21.2475 21.2475 22.1203 22.1203 29.0641 29.0641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.4825 ( 1328 PWs) bands (ev): -60.4145 -60.4145 -30.2399 -30.2399 -29.0810 -29.0810 -28.9948 -28.9948 3.1835 3.1835 11.0418 11.0418 12.8385 12.8385 13.1680 13.1680 18.1596 18.1596 18.7610 18.7610 19.4243 19.4243 20.5740 20.5740 22.6711 22.6711 29.1842 29.1842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.3711 ( 1326 PWs) bands (ev): -60.4200 -60.4200 -30.2234 -30.2234 -29.0606 -29.0606 -28.9799 -28.9799 2.7321 2.7321 11.4194 11.4194 13.3383 13.3383 13.3944 13.3944 17.7285 17.7285 18.8162 18.8162 19.4242 19.4242 20.0490 20.0490 22.7554 22.7554 29.1139 29.1139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.2598 ( 1335 PWs) bands (ev): -60.4308 -60.4308 -30.2035 -30.2035 -29.0361 -29.0361 -28.9618 -28.9618 2.2113 2.2113 11.9816 11.9816 13.6624 13.6624 14.0190 14.0190 17.3784 17.3784 18.4263 18.4263 19.1416 19.1416 20.1689 20.1689 22.2680 22.2680 28.4610 28.4610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.1856 ( 1327 PWs) bands (ev): -60.4247 -60.4247 -30.2131 -30.2131 -29.0567 -29.0567 -28.9556 -28.9556 2.5541 2.5541 11.3338 11.3338 13.2329 13.2329 13.6101 13.6101 17.8180 17.8180 18.4554 18.4554 19.1561 19.1561 21.5904 21.5904 22.5258 22.5258 27.5809 27.5809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.0742 ( 1342 PWs) bands (ev): -60.4333 -60.4333 -30.2045 -30.2045 -29.0437 -29.0437 -28.9526 -28.9526 2.3061 2.3061 11.7801 11.7801 13.4072 13.4072 13.7041 13.7041 17.8505 17.8505 18.2453 18.2453 18.9934 18.9934 21.0447 21.0447 22.5267 22.5267 27.6776 27.6776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.0371 ( 1335 PWs) bands (ev): -60.4308 -60.4308 -30.2035 -30.2035 -29.0361 -29.0361 -28.9618 -28.9618 2.2113 2.2113 11.9816 11.9816 13.6624 13.6624 14.0190 14.0190 17.3784 17.3784 18.4263 18.4263 19.1416 19.1416 20.1689 20.1689 22.2680 22.2680 28.4610 28.4610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.1485 ( 1327 PWs) bands (ev): -60.4250 -60.4250 -30.2111 -30.2111 -29.0401 -29.0401 -28.9763 -28.9763 2.2862 2.2862 11.7921 11.7921 14.2706 14.2706 14.3447 14.3447 16.7218 16.7218 18.4889 18.4889 19.3707 19.3707 19.6706 19.6706 21.7732 21.7732 29.2845 29.2845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.2598 ( 1327 PWs) bands (ev): -60.4197 -60.4197 -30.2249 -30.2249 -29.0566 -29.0566 -28.9894 -28.9894 2.5016 2.5016 11.5730 11.5730 14.3323 14.3323 14.8188 14.8188 16.1748 16.1748 18.5125 18.5125 19.4135 19.4135 19.6315 19.6315 21.5075 21.5075 29.6410 29.6410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.3711 ( 1328 PWs) bands (ev): -60.4146 -60.4146 -30.2399 -30.2399 -29.0753 -29.0753 -29.0025 -29.0025 2.7955 2.7955 11.5056 11.5056 14.0071 14.0071 14.3392 14.3392 16.5457 16.5457 18.8119 18.8119 19.3845 19.3845 19.6138 19.6138 21.4560 21.4560 29.7854 29.7854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.7423 ( 1331 PWs) bands (ev): -60.4112 -60.4112 -30.2508 -30.2508 -29.0868 -29.0868 -29.0156 -29.0156 3.0884 3.0884 11.6118 11.6118 13.1590 13.1590 13.8777 13.8777 17.1755 17.1755 18.9802 18.9802 19.3272 19.3272 20.0467 20.0467 21.2750 21.2750 30.1336 30.1336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.6309 ( 1321 PWs) bands (ev): -60.4058 -60.4058 -30.2544 -30.2544 -29.0892 -29.0892 -29.0221 -29.0221 3.2944 3.2944 11.7536 11.7536 12.4020 12.4020 13.5055 13.5055 17.8195 17.8195 18.8302 18.8302 19.3637 19.3637 20.6828 20.6828 21.1983 21.1983 30.3665 30.3665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.5196 ( 1332 PWs) bands (ev): -60.4117 -60.4117 -30.2503 -30.2503 -29.0869 -29.0869 -29.0149 -29.0149 3.3363 3.3363 11.3887 11.3887 12.4587 12.4587 13.2327 13.2327 18.4222 18.4222 18.5006 18.5006 19.4596 19.4596 20.4118 20.4118 22.0182 22.0182 30.1246 30.1246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.4082 ( 1328 PWs) bands (ev): -60.4145 -60.4145 -30.2399 -30.2399 -29.0810 -29.0810 -28.9948 -28.9948 3.1835 3.1835 11.0418 11.0418 12.8385 12.8385 13.1680 13.1680 18.1596 18.1596 18.7610 18.7610 19.4243 19.4243 20.5740 20.5740 22.6711 22.6711 29.1842 29.1842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.2969 ( 1337 PWs) bands (ev): -60.4232 -60.4232 -30.2264 -30.2264 -29.0705 -29.0705 -28.9718 -28.9718 2.8846 2.8846 11.0315 11.0315 13.0351 13.0351 13.4202 13.4202 17.8584 17.8584 18.6669 18.6669 19.3465 19.3465 21.1403 21.1403 22.7694 22.7694 28.1673 28.1673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.2227 ( 1332 PWs) bands (ev): -60.4196 -60.4196 -30.2328 -30.2328 -29.0863 -29.0863 -28.9614 -28.9614 3.2264 3.2264 10.2832 10.2832 12.8442 12.8442 13.1004 13.1004 18.3136 18.3136 18.7056 18.7056 19.4665 19.4665 22.5406 22.5406 22.8980 22.8980 26.8501 26.8501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.1113 ( 1330 PWs) bands (ev): -60.4208 -60.4208 -30.2275 -30.2275 -29.0785 -29.0785 -28.9597 -28.9597 3.0442 3.0442 10.5609 10.5609 13.0013 13.0013 13.1087 13.1087 18.3293 18.3293 18.5607 18.5607 19.3614 19.3614 22.0619 22.0619 23.1390 23.1390 27.0014 27.0014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.0000 ( 1337 PWs) bands (ev): -60.4232 -60.4232 -30.2264 -30.2264 -29.0705 -29.0705 -28.9718 -28.9718 2.8846 2.8846 11.0315 11.0315 13.0351 13.0351 13.4202 13.4202 17.8584 17.8584 18.6669 18.6669 19.3465 19.3465 21.1403 21.1403 22.7694 22.7694 28.1673 28.1673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.1113 ( 1328 PWs) bands (ev): -60.4178 -60.4178 -30.2308 -30.2308 -29.0675 -29.0675 -28.9896 -28.9896 2.7976 2.7976 11.3781 11.3781 13.3854 13.3854 13.8553 13.8553 17.2299 17.2299 18.8188 18.8188 19.4094 19.4094 20.2015 20.2015 22.0945 22.0945 29.5657 29.5657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.2227 ( 1328 PWs) bands (ev): -60.4146 -60.4146 -30.2399 -30.2399 -29.0753 -29.0753 -29.0025 -29.0025 2.7955 2.7955 11.5056 11.5056 14.0071 14.0071 14.3392 14.3392 16.5457 16.5457 18.8119 18.8119 19.3845 19.3845 19.6138 19.6138 21.4560 21.4560 29.7854 29.7854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.3340 ( 1325 PWs) bands (ev): -60.4098 -60.4098 -30.2498 -30.2498 -29.0882 -29.0882 -29.0102 -29.0102 2.8689 2.8689 11.6154 11.6154 14.1655 14.1655 14.8800 14.8800 16.0315 16.0315 18.8058 18.8058 19.3205 19.3205 19.4017 19.4017 21.0555 21.0555 29.3022 29.3022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.7794 ( 1322 PWs) bands (ev): -60.4060 -60.4060 -30.2566 -30.2566 -29.0949 -29.0949 -29.0188 -29.0188 2.9972 2.9972 11.7821 11.7821 13.8895 13.8895 14.3725 14.3725 16.5221 16.5221 19.0666 19.0666 19.2376 19.2376 19.3586 19.3586 20.8484 20.8484 29.3838 29.3838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.6680 ( 1322 PWs) bands (ev): -60.4050 -60.4050 -30.2580 -30.2580 -29.0926 -29.0926 -29.0264 -29.0264 3.1514 3.1514 11.9652 11.9652 13.0164 13.0164 13.8885 13.8885 17.1822 17.1822 19.0525 19.0525 19.2783 19.2783 19.9658 19.9658 20.7557 20.7557 30.0848 30.0848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.5567 ( 1321 PWs) bands (ev): -60.4058 -60.4058 -30.2544 -30.2544 -29.0892 -29.0892 -29.0221 -29.0221 3.2944 3.2944 11.7536 11.7536 12.4020 12.4020 13.5055 13.5055 17.8195 17.8195 18.8302 18.8302 19.3637 19.3637 20.6828 20.6828 21.1983 21.1983 30.3665 30.3665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.4454 ( 1323 PWs) bands (ev): -60.4094 -60.4094 -30.2478 -30.2478 -29.0905 -29.0905 -29.0018 -29.0018 3.3774 3.3774 10.9313 10.9313 12.5870 12.5870 13.1955 13.1955 18.3645 18.3645 18.5944 18.5944 19.3933 19.3933 21.2475 21.2475 22.1203 22.1203 29.0641 29.0641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.3340 ( 1329 PWs) bands (ev): -60.4153 -60.4153 -30.2402 -30.2402 -29.0906 -29.0906 -28.9775 -28.9775 3.3558 3.3558 10.3927 10.3927 12.7580 12.7580 13.0761 13.0761 18.3431 18.3431 18.7060 18.7060 19.4557 19.4557 21.9710 21.9710 22.7477 22.7477 27.6646 27.6646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.1485 ( 1340 PWs) bands (ev): -60.4207 -60.4207 -30.2383 -30.2383 -29.0943 -29.0943 -28.9630 -28.9630 3.4456 3.4456 9.9595 9.9595 12.8111 12.8111 12.8917 12.8917 18.6057 18.6057 18.6386 18.6386 19.5385 19.5385 22.7122 22.7122 23.1104 23.1104 26.5568 26.5568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.3711 ( 1329 PWs) bands (ev): -60.4153 -60.4153 -30.2402 -30.2402 -29.0906 -29.0906 -28.9775 -28.9775 3.3558 3.3558 10.3927 10.3927 12.7580 12.7580 13.0761 13.0761 18.3431 18.3431 18.7060 18.7060 19.4557 19.4557 21.9710 21.9710 22.7477 22.7477 27.6646 27.6646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.4825 ( 1324 PWs) bands (ev): -60.4111 -60.4111 -30.2445 -30.2445 -29.0859 -29.0859 -28.9994 -28.9994 3.2202 3.2202 11.0821 11.0821 12.7524 12.7524 13.4439 13.4439 17.8089 17.8089 18.8341 18.8341 19.4037 19.4037 21.0342 21.0342 21.9970 21.9970 29.2831 29.2831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.5938 ( 1331 PWs) bands (ev): -60.4112 -60.4112 -30.2508 -30.2508 -29.0868 -29.0868 -29.0156 -29.0156 3.0884 3.0884 11.6118 11.6118 13.1590 13.1590 13.8777 13.8777 17.1755 17.1755 18.9802 18.9802 19.3272 19.3272 20.0467 20.0467 21.2750 21.2750 30.1336 30.1336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774 0.7052 ( 1322 PWs) bands (ev): -60.4060 -60.4060 -30.2566 -30.2566 -29.0949 -29.0949 -29.0188 -29.0188 2.9972 2.9972 11.7821 11.7821 13.8895 13.8895 14.3725 14.3725 16.5221 16.5221 19.0666 19.0666 19.2376 19.2376 19.3586 19.3586 20.8484 20.8484 29.3838 29.3838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909-0.5774-0.4082 ( 1328 PWs) bands (ev): -60.4077 -60.4077 -30.2591 -30.2591 -29.0998 -29.0998 -29.0181 -29.0181 2.9644 2.9644 11.8179 11.8179 14.0994 14.0994 14.9372 14.9372 16.0023 16.0023 18.9813 18.9813 19.1432 19.1432 19.2335 19.2335 20.7050 20.7050 28.9900 28.9900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.2227 ( 1331 PWs) bands (ev): -60.4249 -60.4249 -30.2155 -30.2155 -29.0506 -29.0506 -28.9728 -28.9728 2.4609 2.4609 11.5957 11.5957 13.5779 13.5779 14.1882 14.1882 17.0329 17.0329 18.5666 18.5666 19.2950 19.2950 20.4550 20.4550 22.0179 22.0179 28.9192 28.9192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.1113 ( 1335 PWs) bands (ev): -60.4308 -60.4308 -30.2035 -30.2035 -29.0361 -29.0361 -28.9618 -28.9618 2.2113 2.2113 11.9816 11.9816 13.6624 13.6624 14.0190 14.0190 17.3784 17.3784 18.4263 18.4263 19.1416 19.1416 20.1689 20.1689 22.2680 22.2680 28.4610 28.4610 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.0000 ( 1336 PWs) bands (ev): -60.4329 -60.4329 -30.1989 -30.1989 -29.0303 -29.0303 -28.9582 -28.9582 2.1201 2.1201 12.2419 12.2419 13.5321 13.5321 13.9396 13.9396 17.6179 17.6179 18.4854 18.4854 19.1060 19.1060 19.7928 19.7928 22.4953 22.4953 28.2732 28.2732 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.3340 ( 1328 PWs) bands (ev): -60.4178 -60.4178 -30.2308 -30.2308 -29.0675 -29.0675 -28.9896 -28.9896 2.7976 2.7976 11.3781 11.3781 13.3854 13.3854 13.8553 13.8553 17.2299 17.2299 18.8188 18.8188 19.4094 19.4094 20.2015 20.2015 22.0945 22.0945 29.5657 29.5657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.7794 ( 1334 PWs) bands (ev): -60.4146 -60.4146 -30.2446 -30.2446 -29.0804 -29.0804 -29.0083 -29.0083 3.1170 3.1170 11.3923 11.3923 13.0785 13.0785 13.3531 13.3531 17.7322 17.7322 18.8903 18.8903 19.4127 19.4127 20.0813 20.0813 21.9605 21.9605 30.3033 30.3033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8418 0.8418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.6680 ( 1323 PWs) bands (ev): -60.4072 -60.4072 -30.2525 -30.2525 -29.0863 -29.0863 -29.0211 -29.0211 3.3121 3.3121 11.5663 11.5663 12.5958 12.5958 13.2098 13.2098 18.2368 18.2368 18.6672 18.6672 19.3405 19.3405 20.5259 20.5259 21.5032 21.5032 30.5029 30.5029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.2598 ( 1334 PWs) bands (ev): -60.4187 -60.4187 -30.2350 -30.2350 -29.0798 -29.0798 -28.9812 -28.9812 3.0587 3.0587 10.9095 10.9095 12.8769 12.8769 13.5561 13.5561 17.6565 17.6565 18.7947 18.7947 19.4297 19.4297 21.4553 21.4553 22.2363 22.2363 28.4731 28.4731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.1485 ( 1337 PWs) bands (ev): -60.4232 -60.4232 -30.2264 -30.2264 -29.0705 -29.0705 -28.9718 -28.9718 2.8846 2.8846 11.0315 11.0315 13.0351 13.0351 13.4202 13.4202 17.8584 17.8584 18.6669 18.6669 19.3465 19.3465 21.1403 21.1403 22.7694 22.7694 28.1673 28.1673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.0371 ( 1330 PWs) bands (ev): -60.4225 -60.4225 -30.2218 -30.2218 -29.0625 -29.0625 -28.9724 -28.9724 2.7622 2.7622 11.2949 11.2949 13.1600 13.1600 13.2953 13.2953 17.9941 17.9941 18.6780 18.6780 19.3350 19.3350 20.4794 20.4794 23.0760 23.0760 28.4311 28.4311 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.0742 ( 1326 PWs) bands (ev): -60.4200 -60.4200 -30.2234 -30.2234 -29.0606 -29.0606 -28.9799 -28.9799 2.7321 2.7321 11.4194 11.4194 13.3383 13.3383 13.3944 13.3944 17.7285 17.7285 18.8162 18.8162 19.4242 19.4242 20.0490 20.0490 22.7554 22.7554 29.1139 29.1139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.1856 ( 1328 PWs) bands (ev): -60.4178 -60.4178 -30.2308 -30.2308 -29.0675 -29.0675 -28.9896 -28.9896 2.7976 2.7976 11.3781 11.3781 13.3854 13.3854 13.8553 13.8553 17.2299 17.2299 18.8188 18.8188 19.4094 19.4094 20.2015 20.2015 22.0945 22.0945 29.5657 29.5657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.2969 ( 1319 PWs) bands (ev): -60.4106 -60.4106 -30.2412 -30.2412 -29.0788 -29.0788 -29.0009 -29.0009 2.9308 2.9308 11.4077 11.4077 13.2983 13.2983 14.1991 14.1991 16.8743 16.8743 18.9207 18.9207 19.4117 19.4117 20.2837 20.2837 21.5720 21.5720 29.7515 29.7515 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3640 0.3640 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.8165 ( 1331 PWs) bands (ev): -60.4112 -60.4112 -30.2508 -30.2508 -29.0868 -29.0868 -29.0156 -29.0156 3.0884 3.0884 11.6118 11.6118 13.1590 13.1590 13.8777 13.8777 17.1755 17.1755 18.9802 18.9802 19.3272 19.3272 20.0467 20.0467 21.2750 21.2750 30.1336 30.1336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.7052 ( 1321 PWs) bands (ev): -60.4049 -60.4049 -30.2564 -30.2564 -29.0868 -29.0868 -29.0303 -29.0303 3.2280 3.2280 11.9498 11.9498 12.9457 12.9457 13.2601 13.2601 17.7988 17.7988 18.9587 18.9587 19.2462 19.2462 20.0408 20.0408 20.9906 20.9906 30.9264 30.9264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0339 0.0339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.5938 ( 1330 PWs) bands (ev): -60.4076 -60.4076 -30.2569 -30.2569 -29.0845 -29.0845 -29.0349 -29.0349 3.3110 3.3110 12.2611 12.2611 12.3204 12.3204 13.1082 13.1082 18.2910 18.2910 18.6733 18.6733 19.2543 19.2543 20.2827 20.2827 20.9510 20.9510 31.3734 31.3734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.4825 ( 1323 PWs) bands (ev): -60.4072 -60.4072 -30.2525 -30.2525 -29.0863 -29.0863 -29.0211 -29.0211 3.3121 3.3121 11.5663 11.5663 12.5958 12.5958 13.2098 13.2098 18.2368 18.2368 18.6672 18.6672 19.3405 19.3405 20.5259 20.5259 21.5032 21.5032 30.5029 30.5029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.3711 ( 1324 PWs) bands (ev): -60.4111 -60.4111 -30.2445 -30.2445 -29.0859 -29.0859 -28.9994 -28.9994 3.2202 3.2202 11.0821 11.0821 12.7524 12.7524 13.4439 13.4439 17.8089 17.8089 18.8341 18.8341 19.4037 19.4037 21.0342 21.0342 21.9970 21.9970 29.2831 29.2831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.1113 ( 1324 PWs) bands (ev): -60.4119 -60.4119 -30.2435 -30.2435 -29.0925 -29.0925 -28.9848 -28.9848 3.3962 3.3962 10.4899 10.4899 12.6639 12.6639 13.1606 13.1606 18.2647 18.2647 18.7417 18.7417 19.4511 19.4511 21.9794 21.9794 22.4064 22.4064 28.0166 28.0166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.2227 ( 1329 PWs) bands (ev): -60.4153 -60.4153 -30.2402 -30.2402 -29.0906 -29.0906 -28.9775 -28.9775 3.3558 3.3558 10.3927 10.3927 12.7580 12.7580 13.0761 13.0761 18.3431 18.3431 18.7060 18.7060 19.4557 19.4557 21.9710 21.9710 22.7477 22.7477 27.6646 27.6646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.3340 ( 1326 PWs) bands (ev): -60.4146 -60.4146 -30.2385 -30.2385 -29.0859 -29.0859 -28.9819 -28.9819 3.2732 3.2732 10.6266 10.6266 12.8328 12.8328 13.0256 13.0256 18.4283 18.4283 18.6273 18.6273 19.4049 19.4049 21.3285 21.3285 23.0200 23.0200 28.0546 28.0546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.4454 ( 1328 PWs) bands (ev): -60.4145 -60.4145 -30.2399 -30.2399 -29.0810 -29.0810 -28.9948 -28.9948 3.1835 3.1835 11.0418 11.0418 12.8385 12.8385 13.1680 13.1680 18.1596 18.1596 18.7610 18.7610 19.4243 19.4243 20.5740 20.5740 22.6711 22.6711 29.1842 29.1842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.5567 ( 1334 PWs) bands (ev): -60.4146 -60.4146 -30.2446 -30.2446 -29.0804 -29.0804 -29.0083 -29.0083 3.1170 3.1170 11.3923 11.3923 13.0785 13.0785 13.3531 13.3531 17.7322 17.7322 18.8903 18.8903 19.4127 19.4127 20.0813 20.0813 21.9605 21.9605 30.3033 30.3033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8418 0.8418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.6680 ( 1331 PWs) bands (ev): -60.4112 -60.4112 -30.2508 -30.2508 -29.0868 -29.0868 -29.0156 -29.0156 3.0884 3.0884 11.6118 11.6118 13.1590 13.1590 13.8777 13.8777 17.1755 17.1755 18.9802 18.9802 19.3272 19.3272 20.0467 20.0467 21.2750 21.2750 30.1336 30.1336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.4454 ( 1324 PWs) bands (ev): -60.4069 -60.4069 -30.2560 -30.2560 -29.0933 -29.0933 -29.0200 -29.0200 3.1015 3.1015 11.8139 11.8139 13.0639 13.0639 14.2767 14.2767 16.8122 16.8122 19.0227 19.0227 19.3303 19.3303 20.0751 20.0751 20.8428 20.8428 29.7555 29.7555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.3340 ( 1322 PWs) bands (ev): -60.4050 -60.4050 -30.2580 -30.2580 -29.0926 -29.0926 -29.0264 -29.0264 3.1514 3.1514 11.9652 11.9652 13.0164 13.0164 13.8885 13.8885 17.1822 17.1822 19.0525 19.0525 19.2783 19.2783 19.9658 19.9658 20.7557 20.7557 30.0848 30.0848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.2227 ( 1321 PWs) bands (ev): -60.4049 -60.4049 -30.2564 -30.2564 -29.0868 -29.0868 -29.0303 -29.0303 3.2280 3.2280 11.9498 11.9498 12.9457 12.9457 13.2601 13.2601 17.7988 17.7988 18.9587 18.9587 19.2462 19.2462 20.0408 20.0408 20.9906 20.9906 30.9264 30.9264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0339 0.0339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298-0.1113 ( 1323 PWs) bands (ev): -60.4072 -60.4072 -30.2525 -30.2525 -29.0863 -29.0863 -29.0211 -29.0211 3.3121 3.3121 11.5663 11.5663 12.5958 12.5958 13.2098 13.2098 18.2368 18.2368 18.6672 18.6672 19.3405 19.3405 20.5259 20.5259 21.5032 21.5032 30.5029 30.5029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818-0.6298 0.0000 ( 1323 PWs) bands (ev): -60.4094 -60.4094 -30.2478 -30.2478 -29.0905 -29.0905 -29.0018 -29.0018 3.3774 3.3774 10.9313 10.9313 12.5870 12.5870 13.1955 13.1955 18.3645 18.3645 18.5944 18.5944 19.3933 19.3933 21.2475 21.2475 22.1203 22.1203 29.0641 29.0641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823 0.0742 ( 1332 PWs) bands (ev): -60.4119 -60.4119 -30.2500 -30.2500 -29.0901 -29.0901 -29.0086 -29.0086 3.2615 3.2615 11.3111 11.3111 12.5745 12.5745 13.6373 13.6373 17.6067 17.6067 18.8543 18.8543 19.3902 19.3902 21.2605 21.2605 21.2980 21.2980 29.5884 29.5884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9869 0.9869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823 0.1856 ( 1324 PWs) bands (ev): -60.4111 -60.4111 -30.2445 -30.2445 -29.0859 -29.0859 -28.9994 -28.9994 3.2202 3.2202 11.0821 11.0821 12.7524 12.7524 13.4439 13.4439 17.8089 17.8089 18.8341 18.8341 19.4037 19.4037 21.0342 21.0342 21.9970 21.9970 29.2831 29.2831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823 0.2969 ( 1328 PWs) bands (ev): -60.4145 -60.4145 -30.2399 -30.2399 -29.0810 -29.0810 -28.9948 -28.9948 3.1835 3.1835 11.0418 11.0418 12.8385 12.8385 13.1680 13.1680 18.1596 18.1596 18.7610 18.7610 19.4243 19.4243 20.5740 20.5740 22.6711 22.6711 29.1842 29.1842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823 0.4082 ( 1322 PWs) bands (ev): -60.4132 -60.4132 -30.2380 -30.2380 -29.0789 -29.0789 -28.9933 -28.9933 3.1687 3.1687 11.0638 11.0638 12.7971 12.7971 13.1073 13.1073 18.2941 18.2941 18.7644 18.7644 19.5172 19.5172 20.3012 20.3012 22.9868 22.9868 29.1702 29.1702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823-0.3711 ( 1321 PWs) bands (ev): -60.4058 -60.4058 -30.2544 -30.2544 -29.0892 -29.0892 -29.0221 -29.0221 3.2944 3.2944 11.7536 11.7536 12.4020 12.4020 13.5055 13.5055 17.8195 17.8195 18.8302 18.8302 19.3637 19.3637 20.6828 20.6828 21.1983 21.1983 30.3665 30.3665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.6823-0.2598 ( 1330 PWs) bands (ev): -60.4076 -60.4076 -30.2569 -30.2569 -29.0845 -29.0845 -29.0349 -29.0349 3.3110 3.3110 12.2611 12.2611 12.3204 12.3204 13.1082 13.1082 18.2910 18.2910 18.6733 18.6733 19.2543 19.2543 20.2827 20.2827 20.9510 20.9510 31.3734 31.3734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774 0.0371 ( 1328 PWs) bands (ev): -60.4111 -60.4111 -30.2486 -30.2486 -29.0892 -29.0892 -29.0068 -29.0068 3.3611 3.3611 11.1296 11.1296 12.4587 12.4587 13.2609 13.2609 18.3113 18.3113 18.6106 18.6106 19.4455 19.4455 20.7417 20.7417 22.2955 22.2955 29.4099 29.4099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774 0.1485 ( 1323 PWs) bands (ev): -60.4094 -60.4094 -30.2478 -30.2478 -29.0905 -29.0905 -29.0018 -29.0018 3.3774 3.3774 10.9313 10.9313 12.5870 12.5870 13.1955 13.1955 18.3645 18.3645 18.5944 18.5944 19.3933 19.3933 21.2475 21.2475 22.1203 22.1203 29.0641 29.0641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774 0.4825 ( 1332 PWs) bands (ev): -60.4117 -60.4117 -30.2503 -30.2503 -29.0869 -29.0869 -29.0149 -29.0149 3.3363 3.3363 11.3887 11.3887 12.4587 12.4587 13.2327 13.2327 18.4222 18.4222 18.5006 18.5006 19.4596 19.4596 20.4118 20.4118 22.0182 22.0182 30.1246 30.1246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774 0.5938 ( 1323 PWs) bands (ev): -60.4072 -60.4072 -30.2525 -30.2525 -29.0863 -29.0863 -29.0211 -29.0211 3.3121 3.3121 11.5663 11.5663 12.5958 12.5958 13.2098 13.2098 18.2368 18.2368 18.6672 18.6672 19.3405 19.3405 20.5259 20.5259 21.5032 21.5032 30.5029 30.5029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774-0.5196 ( 1321 PWs) bands (ev): -60.4058 -60.4058 -30.2544 -30.2544 -29.0892 -29.0892 -29.0221 -29.0221 3.2944 3.2944 11.7536 11.7536 12.4020 12.4020 13.5055 13.5055 17.8195 17.8195 18.8302 18.8302 19.3637 19.3637 20.6828 20.6828 21.1983 21.1983 30.3665 30.3665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727-0.5774-0.4082 ( 1316 PWs) bands (ev): -60.4039 -60.4039 -30.2551 -30.2551 -29.0913 -29.0913 -29.0214 -29.0214 3.2882 3.2882 11.9894 11.9894 12.1124 12.1124 13.6979 13.6979 17.6131 17.6131 18.8653 18.8653 19.4429 19.4429 20.6306 20.6306 21.2415 21.2415 30.1782 30.1782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9710 0.9710 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.9131 ev ! total energy = -225.30212048 Ry Harris-Foulkes estimate = -225.30212048 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -75.13518685 Ry hartree contribution = 50.56272415 Ry xc contribution = -28.54311605 Ry ewald contribution = -172.18644776 Ry smearing contrib. (-TS) = -0.00009398 Ry convergence has been achieved in 11 iterations Writing output data file MnN.save init_run : 0.89s CPU 0.98s WALL ( 1 calls) electrons : 32.00s CPU 33.58s WALL ( 1 calls) Called by init_run: wfcinit : 0.84s CPU 0.89s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 28.55s CPU 29.93s WALL ( 11 calls) sum_band : 3.30s CPU 3.48s WALL ( 11 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.01s CPU 0.01s WALL ( 12 calls) newd : 0.12s CPU 0.11s WALL ( 12 calls) mix_rho : 0.01s CPU 0.01s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.07s WALL ( 3358 calls) cegterg : 27.70s CPU 28.64s WALL ( 1606 calls) Called by sum_band: sum_band:bec : 0.12s CPU 0.12s WALL ( 1606 calls) addusdens : 0.00s CPU 0.01s WALL ( 11 calls) Called by *egterg: h_psi : 15.42s CPU 16.21s WALL ( 5047 calls) s_psi : 0.24s CPU 0.22s WALL ( 5047 calls) g_psi : 0.04s CPU 0.03s WALL ( 3295 calls) cdiaghg : 10.60s CPU 10.68s WALL ( 4901 calls) cegterg:over : 0.80s CPU 0.76s WALL ( 3295 calls) cegterg:upda : 0.46s CPU 0.53s WALL ( 3295 calls) cegterg:last : 0.30s CPU 0.29s WALL ( 1606 calls) cdiaghg:chol : 0.52s CPU 0.57s WALL ( 4901 calls) cdiaghg:inve : 0.11s CPU 0.12s WALL ( 4901 calls) cdiaghg:para : 0.76s CPU 0.77s WALL ( 9802 calls) Called by h_psi: h_psi:vloc : 14.00s CPU 14.72s WALL ( 5047 calls) h_psi:vnl : 1.38s CPU 1.47s WALL ( 5047 calls) add_vuspsi : 0.76s CPU 0.79s WALL ( 5047 calls) General routines calbec : 0.81s CPU 0.88s WALL ( 6653 calls) fft : 0.01s CPU 0.02s WALL ( 316 calls) ffts : 0.01s CPU 0.00s WALL ( 92 calls) fftw : 15.97s CPU 16.73s WALL ( 533540 calls) interpolate : 0.01s CPU 0.01s WALL ( 92 calls) Parallel routines fft_scatter : 10.26s CPU 10.52s WALL ( 533948 calls) PWSCF : 35.65s CPU 40.77s WALL This run was terminated on: 20:39:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=