Program PWSCF v.6.4.1 starts on 6Feb2023 at 16:21:50 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); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); 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 & OpenMP), running on 4 processor cores Number of MPI processes: 1 Threads/MPI process: 4 MPI processes distributed on 1 nodes 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: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 1147 913 253 136831 97901 14979 bravais-lattice index = 4 lattice parameter (alat) = 6.4253 a.u. unit-cell volume = 1012.1295 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 400.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = LDA ( 1 1 0 0 0 0) celldm(1)= 6.425300 celldm(2)= 0.000000 celldm(3)= 4.405805 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 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) = ( 0.000000 0.000000 4.405805 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 -0.000000 0.226973 ) PseudoPot. # 1 for W read from file: .\W.pz-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: db044213feba2c687ea93bcdb8be20a4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.6.2.2 Using radial grid of 1273 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for S read from file: .\S.pz-n-rrkjus_psl.0.1.UPF MD5 check sum: fce4376d1d3ac8b10d990fc1f69cce3a Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1151 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W ( 1.00) S 6.00 32.06500 S ( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.2029026 ) isym = 3 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 3) = ( 0 -1 0 ) f =( -0.0000000 ) ( -1 0 0 ) ( -0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.2029026 ) isym = 4 180 deg rotation - cryst. axis [1,1,0] cryst. s( 4) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 2.2029026 ) isym = 7 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 7) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -2.2029026 ) isym = 8 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 8) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) point group D_2h (mmm) there are 8 classes the character table: E C2 C2' C2'' i s_v s_v' s_v'' A_g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 B_1g 1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00 B_2g 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 B_3g 1.00 -1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 A_u 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 B_1u 1.00 1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 B_2u 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 B_3u 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity C2 2 180 deg rotation - cart. axis [0,0,1] C2' 3 180 deg rotation - cryst. axis [1,-1,0] C2'' 4 180 deg rotation - cryst. axis [1,1,0] i 5 inversion s_v 6 inv. 180 deg rotation - cart. axis [0,0,1] s_v' 7 inv. 180 deg rotation - cryst. axis [1,-1,0] s_v'' 8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes site n. atom positions (alat units) 1 W tau( 1) = ( -0.0001977 0.5774644 1.1014513 ) 2 W tau( 2) = ( 0.5001977 0.2885610 3.3043539 ) 3 S tau( 3) = ( 0.0000142 0.5773420 2.8765875 ) 4 S tau( 4) = ( 0.0000142 0.5773420 3.7321204 ) 5 S tau( 5) = ( 0.4999858 0.2886834 0.6736849 ) 6 S tau( 6) = ( 0.4999858 0.2886834 1.5292177 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 W tau( 1) = ( 0.3332015 0.6667985 0.2500000 ) 2 W tau( 2) = ( 0.6667985 0.3332015 0.7500000 ) 3 S tau( 3) = ( 0.3333428 0.6666572 0.6529085 ) 4 S tau( 4) = ( 0.3333428 0.6666572 0.8470915 ) 5 S tau( 5) = ( 0.6666572 0.3333428 0.1529085 ) 6 S tau( 6) = ( 0.6666572 0.3333428 0.3470915 ) number of k points= 133 (tetrahedron method) cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041322 k( 2) = ( 0.0000000 0.0524864 0.0000000), wk = 0.0165289 k( 3) = ( 0.0000000 0.1049728 0.0000000), wk = 0.0165289 k( 4) = ( 0.0000000 0.1574592 0.0000000), wk = 0.0165289 k( 5) = ( 0.0000000 0.2099456 0.0000000), wk = 0.0165289 k( 6) = ( 0.0000000 0.2624319 0.0000000), wk = 0.0165289 k( 7) = ( 0.0000000 0.3149183 0.0000000), wk = 0.0165289 k( 8) = ( 0.0000000 0.3674047 0.0000000), wk = 0.0165289 k( 9) = ( 0.0000000 0.4198911 0.0000000), wk = 0.0165289 k( 10) = ( 0.0000000 0.4723775 0.0000000), wk = 0.0165289 k( 11) = ( 0.0000000 0.5248639 0.0000000), wk = 0.0165289 k( 12) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0082645 k( 13) = ( 0.0454545 0.0787296 0.0000000), wk = 0.0082645 k( 14) = ( 0.0454545 0.1312160 0.0000000), wk = 0.0165289 k( 15) = ( 0.0454545 0.1837024 0.0000000), wk = 0.0165289 k( 16) = ( 0.0454545 0.2361887 0.0000000), wk = 0.0165289 k( 17) = ( 0.0454545 0.2886751 0.0000000), wk = 0.0165289 k( 18) = ( 0.0454545 0.3411615 0.0000000), wk = 0.0165289 k( 19) = ( 0.0454545 0.3936479 0.0000000), wk = 0.0165289 k( 20) = ( 0.0454545 0.4461343 0.0000000), wk = 0.0165289 k( 21) = ( 0.0454545 0.4986207 0.0000000), wk = 0.0165289 k( 22) = ( 0.0454545 0.5511071 0.0000000), wk = 0.0165289 k( 23) = ( 0.0909091 0.1574592 0.0000000), wk = 0.0082645 k( 24) = ( 0.0909091 0.2099456 0.0000000), wk = 0.0165289 k( 25) = ( 0.0909091 0.2624319 0.0000000), wk = 0.0165289 k( 26) = ( 0.0909091 0.3149183 0.0000000), wk = 0.0165289 k( 27) = ( 0.0909091 0.3674047 0.0000000), wk = 0.0165289 k( 28) = ( 0.0909091 0.4198911 0.0000000), wk = 0.0165289 k( 29) = ( 0.0909091 0.4723775 0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.5248639 0.0000000), wk = 0.0165289 k( 31) = ( 0.0909091 0.5773503 0.0000000), wk = 0.0165289 k( 32) = ( 0.1363636 0.2361887 0.0000000), wk = 0.0082645 k( 33) = ( 0.1363636 0.2886751 0.0000000), wk = 0.0165289 k( 34) = ( 0.1363636 0.3411615 0.0000000), wk = 0.0165289 k( 35) = ( 0.1363636 0.3936479 0.0000000), wk = 0.0165289 k( 36) = ( 0.1363636 0.4461343 0.0000000), wk = 0.0165289 k( 37) = ( 0.1363636 0.4986207 0.0000000), wk = 0.0165289 k( 38) = ( 0.1363636 0.5511071 0.0000000), wk = 0.0165289 k( 39) = ( 0.1818182 0.3149183 0.0000000), wk = 0.0082645 k( 40) = ( 0.1818182 0.3674047 0.0000000), wk = 0.0165289 k( 41) = ( 0.1818182 0.4198911 0.0000000), wk = 0.0165289 k( 42) = ( 0.1818182 0.4723775 0.0000000), wk = 0.0165289 k( 43) = ( 0.1818182 0.5248639 0.0000000), wk = 0.0165289 k( 44) = ( 0.1818182 0.5773503 0.0000000), wk = 0.0165289 k( 45) = ( 0.2272727 0.3936479 0.0000000), wk = 0.0082645 k( 46) = ( 0.2272727 0.4461343 0.0000000), wk = 0.0165289 k( 47) = ( 0.2272727 0.4986207 0.0000000), wk = 0.0165289 k( 48) = ( 0.2272727 0.5511071 0.0000000), wk = 0.0165289 k( 49) = ( 0.2727273 0.4723775 0.0000000), wk = 0.0082645 k( 50) = ( 0.2727273 0.5248639 0.0000000), wk = 0.0165289 k( 51) = ( 0.2727273 0.5773503 0.0000000), wk = 0.0165289 k( 52) = ( 0.3181818 0.5511071 0.0000000), wk = 0.0082645 k( 53) = ( 0.0454545 -0.0262432 0.0000000), wk = 0.0082645 k( 54) = ( 0.0909091 -0.0524864 0.0000000), wk = 0.0082645 k( 55) = ( 0.1363636 -0.0787296 0.0000000), wk = 0.0082645 k( 56) = ( 0.1818182 -0.1049728 0.0000000), wk = 0.0082645 k( 57) = ( 0.2272727 -0.1312160 0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 -0.1574592 0.0000000), wk = 0.0082645 k( 59) = ( 0.3181818 -0.1837024 0.0000000), wk = 0.0082645 k( 60) = ( 0.3636364 -0.2099456 0.0000000), wk = 0.0082645 k( 61) = ( 0.4090909 -0.2361887 0.0000000), wk = 0.0082645 k( 62) = ( 0.4545455 -0.2624319 0.0000000), wk = 0.0082645 k( 63) = ( -0.5000000 0.2886751 0.0000000), wk = 0.0041322 k( 64) = ( -0.0454545 0.0787296 0.0000000), wk = 0.0165289 k( 65) = ( -0.0454545 0.1312160 0.0000000), wk = 0.0165289 k( 66) = ( 0.1363636 -0.0262432 0.0000000), wk = 0.0165289 k( 67) = ( -0.0454545 0.1837024 0.0000000), wk = 0.0165289 k( 68) = ( 0.1818182 -0.0524864 0.0000000), wk = 0.0165289 k( 69) = ( -0.0454545 0.2361887 0.0000000), wk = 0.0165289 k( 70) = ( 0.2272727 -0.0787296 0.0000000), wk = 0.0165289 k( 71) = ( -0.0454545 0.2886751 0.0000000), wk = 0.0165289 k( 72) = ( 0.2727273 -0.1049728 0.0000000), wk = 0.0165289 k( 73) = ( -0.0454545 0.3411615 0.0000000), wk = 0.0165289 k( 74) = ( 0.3181818 -0.1312160 0.0000000), wk = 0.0165289 k( 75) = ( -0.0454545 0.3936479 0.0000000), wk = 0.0165289 k( 76) = ( 0.3636364 -0.1574592 0.0000000), wk = 0.0165289 k( 77) = ( -0.0454545 0.4461343 0.0000000), wk = 0.0165289 k( 78) = ( 0.4090909 -0.1837024 0.0000000), wk = 0.0165289 k( 79) = ( -0.0454545 0.4986207 0.0000000), wk = 0.0165289 k( 80) = ( 0.4545455 -0.2099456 0.0000000), wk = 0.0165289 k( 81) = ( -0.0454545 0.5511071 0.0000000), wk = 0.0165289 k( 82) = ( 0.5000000 -0.2361887 0.0000000), wk = 0.0165289 k( 83) = ( -0.0909091 0.1574592 0.0000000), wk = 0.0165289 k( 84) = ( -0.0909091 0.2099456 0.0000000), wk = 0.0165289 k( 85) = ( 0.2272727 -0.0262432 0.0000000), wk = 0.0165289 k( 86) = ( -0.0909091 0.2624319 0.0000000), wk = 0.0165289 k( 87) = ( 0.2727273 -0.0524864 0.0000000), wk = 0.0165289 k( 88) = ( -0.0909091 0.3149183 0.0000000), wk = 0.0165289 k( 89) = ( 0.3181818 -0.0787296 0.0000000), wk = 0.0165289 k( 90) = ( -0.0909091 0.3674047 0.0000000), wk = 0.0165289 k( 91) = ( 0.3636364 -0.1049728 0.0000000), wk = 0.0165289 k( 92) = ( -0.0909091 0.4198911 0.0000000), wk = 0.0165289 k( 93) = ( 0.4090909 -0.1312160 0.0000000), wk = 0.0165289 k( 94) = ( -0.0909091 0.4723775 0.0000000), wk = 0.0165289 k( 95) = ( 0.4545455 -0.1574592 0.0000000), wk = 0.0165289 k( 96) = ( -0.0909091 0.5248639 0.0000000), wk = 0.0165289 k( 97) = ( 0.5000000 -0.1837024 0.0000000), wk = 0.0165289 k( 98) = ( 0.5454545 -0.2099456 0.0000000), wk = 0.0082645 k( 99) = ( -0.1363636 0.2361887 0.0000000), wk = 0.0165289 k( 100) = ( -0.1363636 0.2886751 0.0000000), wk = 0.0165289 k( 101) = ( 0.3181818 -0.0262432 0.0000000), wk = 0.0165289 k( 102) = ( -0.1363636 0.3411615 0.0000000), wk = 0.0165289 k( 103) = ( 0.3636364 -0.0524864 0.0000000), wk = 0.0165289 k( 104) = ( -0.1363636 0.3936479 0.0000000), wk = 0.0165289 k( 105) = ( 0.4090909 -0.0787296 0.0000000), wk = 0.0165289 k( 106) = ( -0.1363636 0.4461343 0.0000000), wk = 0.0165289 k( 107) = ( 0.4545455 -0.1049728 0.0000000), wk = 0.0165289 k( 108) = ( -0.1363636 0.4986207 0.0000000), wk = 0.0165289 k( 109) = ( 0.5000000 -0.1312160 0.0000000), wk = 0.0165289 k( 110) = ( -0.1363636 0.5511071 0.0000000), wk = 0.0165289 k( 111) = ( 0.5454545 -0.1574592 0.0000000), wk = 0.0165289 k( 112) = ( -0.1818182 0.3149183 0.0000000), wk = 0.0165289 k( 113) = ( -0.1818182 0.3674047 0.0000000), wk = 0.0165289 k( 114) = ( 0.4090909 -0.0262432 0.0000000), wk = 0.0165289 k( 115) = ( -0.1818182 0.4198911 0.0000000), wk = 0.0165289 k( 116) = ( 0.4545455 -0.0524864 0.0000000), wk = 0.0165289 k( 117) = ( -0.1818182 0.4723775 0.0000000), wk = 0.0165289 k( 118) = ( 0.5000000 -0.0787296 0.0000000), wk = 0.0165289 k( 119) = ( -0.1818182 0.5248639 0.0000000), wk = 0.0165289 k( 120) = ( 0.5454545 -0.1049728 0.0000000), wk = 0.0165289 k( 121) = ( 0.5909091 -0.1312160 0.0000000), wk = 0.0082645 k( 122) = ( -0.2272727 0.3936479 0.0000000), wk = 0.0165289 k( 123) = ( -0.2272727 0.4461343 0.0000000), wk = 0.0165289 k( 124) = ( 0.5000000 -0.0262432 0.0000000), wk = 0.0165289 k( 125) = ( -0.2272727 0.4986207 0.0000000), wk = 0.0165289 k( 126) = ( 0.5454545 -0.0524864 0.0000000), wk = 0.0165289 k( 127) = ( -0.2272727 0.5511071 0.0000000), wk = 0.0165289 k( 128) = ( 0.5909091 -0.0787296 0.0000000), wk = 0.0165289 k( 129) = ( -0.2727273 0.4723775 0.0000000), wk = 0.0165289 k( 130) = ( -0.2727273 0.5248639 0.0000000), wk = 0.0165289 k( 131) = ( 0.5909091 -0.0262432 0.0000000), wk = 0.0165289 k( 132) = ( 0.6363636 -0.0524864 0.0000000), wk = 0.0082645 k( 133) = ( -0.3181818 0.5511071 0.0000000), wk = 0.0165289 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041322 k( 2) = ( 0.0000000 0.0454545 0.0000000), wk = 0.0165289 k( 3) = ( 0.0000000 0.0909091 0.0000000), wk = 0.0165289 k( 4) = ( 0.0000000 0.1363636 0.0000000), wk = 0.0165289 k( 5) = ( 0.0000000 0.1818182 0.0000000), wk = 0.0165289 k( 6) = ( 0.0000000 0.2272727 0.0000000), wk = 0.0165289 k( 7) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0165289 k( 8) = ( 0.0000000 0.3181818 0.0000000), wk = 0.0165289 k( 9) = ( 0.0000000 0.3636364 0.0000000), wk = 0.0165289 k( 10) = ( 0.0000000 0.4090909 0.0000000), wk = 0.0165289 k( 11) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0165289 k( 12) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0082645 k( 13) = ( 0.0454545 0.0454545 0.0000000), wk = 0.0082645 k( 14) = ( 0.0454545 0.0909091 0.0000000), wk = 0.0165289 k( 15) = ( 0.0454545 0.1363636 0.0000000), wk = 0.0165289 k( 16) = ( 0.0454545 0.1818182 0.0000000), wk = 0.0165289 k( 17) = ( 0.0454545 0.2272727 0.0000000), wk = 0.0165289 k( 18) = ( 0.0454545 0.2727273 0.0000000), wk = 0.0165289 k( 19) = ( 0.0454545 0.3181818 0.0000000), wk = 0.0165289 k( 20) = ( 0.0454545 0.3636364 0.0000000), wk = 0.0165289 k( 21) = ( 0.0454545 0.4090909 0.0000000), wk = 0.0165289 k( 22) = ( 0.0454545 0.4545455 0.0000000), wk = 0.0165289 k( 23) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0082645 k( 24) = ( 0.0909091 0.1363636 0.0000000), wk = 0.0165289 k( 25) = ( 0.0909091 0.1818182 0.0000000), wk = 0.0165289 k( 26) = ( 0.0909091 0.2272727 0.0000000), wk = 0.0165289 k( 27) = ( 0.0909091 0.2727273 0.0000000), wk = 0.0165289 k( 28) = ( 0.0909091 0.3181818 0.0000000), wk = 0.0165289 k( 29) = ( 0.0909091 0.3636364 0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.4090909 0.0000000), wk = 0.0165289 k( 31) = ( 0.0909091 0.4545455 0.0000000), wk = 0.0165289 k( 32) = ( 0.1363636 0.1363636 0.0000000), wk = 0.0082645 k( 33) = ( 0.1363636 0.1818182 0.0000000), wk = 0.0165289 k( 34) = ( 0.1363636 0.2272727 0.0000000), wk = 0.0165289 k( 35) = ( 0.1363636 0.2727273 0.0000000), wk = 0.0165289 k( 36) = ( 0.1363636 0.3181818 0.0000000), wk = 0.0165289 k( 37) = ( 0.1363636 0.3636364 0.0000000), wk = 0.0165289 k( 38) = ( 0.1363636 0.4090909 0.0000000), wk = 0.0165289 k( 39) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0082645 k( 40) = ( 0.1818182 0.2272727 0.0000000), wk = 0.0165289 k( 41) = ( 0.1818182 0.2727273 0.0000000), wk = 0.0165289 k( 42) = ( 0.1818182 0.3181818 0.0000000), wk = 0.0165289 k( 43) = ( 0.1818182 0.3636364 0.0000000), wk = 0.0165289 k( 44) = ( 0.1818182 0.4090909 0.0000000), wk = 0.0165289 k( 45) = ( 0.2272727 0.2272727 0.0000000), wk = 0.0082645 k( 46) = ( 0.2272727 0.2727273 0.0000000), wk = 0.0165289 k( 47) = ( 0.2272727 0.3181818 0.0000000), wk = 0.0165289 k( 48) = ( 0.2272727 0.3636364 0.0000000), wk = 0.0165289 k( 49) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0082645 k( 50) = ( 0.2727273 0.3181818 0.0000000), wk = 0.0165289 k( 51) = ( 0.2727273 0.3636364 0.0000000), wk = 0.0165289 k( 52) = ( 0.3181818 0.3181818 0.0000000), wk = 0.0082645 k( 53) = ( 0.0454545 -0.0454545 0.0000000), wk = 0.0082645 k( 54) = ( 0.0909091 -0.0909091 0.0000000), wk = 0.0082645 k( 55) = ( 0.1363636 -0.1363636 0.0000000), wk = 0.0082645 k( 56) = ( 0.1818182 -0.1818182 0.0000000), wk = 0.0082645 k( 57) = ( 0.2272727 -0.2272727 0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 -0.2727273 0.0000000), wk = 0.0082645 k( 59) = ( 0.3181818 -0.3181818 0.0000000), wk = 0.0082645 k( 60) = ( 0.3636364 -0.3636364 0.0000000), wk = 0.0082645 k( 61) = ( 0.4090909 -0.4090909 0.0000000), wk = 0.0082645 k( 62) = ( 0.4545455 -0.4545455 0.0000000), wk = 0.0082645 k( 63) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0041322 k( 64) = ( -0.0454545 0.0909091 0.0000000), wk = 0.0165289 k( 65) = ( -0.0454545 0.1363636 0.0000000), wk = 0.0165289 k( 66) = ( 0.1363636 -0.0909091 0.0000000), wk = 0.0165289 k( 67) = ( -0.0454545 0.1818182 0.0000000), wk = 0.0165289 k( 68) = ( 0.1818182 -0.1363636 0.0000000), wk = 0.0165289 k( 69) = ( -0.0454545 0.2272727 0.0000000), wk = 0.0165289 k( 70) = ( 0.2272727 -0.1818182 0.0000000), wk = 0.0165289 k( 71) = ( -0.0454545 0.2727273 0.0000000), wk = 0.0165289 k( 72) = ( 0.2727273 -0.2272727 0.0000000), wk = 0.0165289 k( 73) = ( -0.0454545 0.3181818 0.0000000), wk = 0.0165289 k( 74) = ( 0.3181818 -0.2727273 0.0000000), wk = 0.0165289 k( 75) = ( -0.0454545 0.3636364 0.0000000), wk = 0.0165289 k( 76) = ( 0.3636364 -0.3181818 0.0000000), wk = 0.0165289 k( 77) = ( -0.0454545 0.4090909 0.0000000), wk = 0.0165289 k( 78) = ( 0.4090909 -0.3636364 0.0000000), wk = 0.0165289 k( 79) = ( -0.0454545 0.4545455 0.0000000), wk = 0.0165289 k( 80) = ( 0.4545455 -0.4090909 0.0000000), wk = 0.0165289 k( 81) = ( -0.0454545 0.5000000 0.0000000), wk = 0.0165289 k( 82) = ( 0.5000000 -0.4545455 0.0000000), wk = 0.0165289 k( 83) = ( -0.0909091 0.1818182 0.0000000), wk = 0.0165289 k( 84) = ( -0.0909091 0.2272727 0.0000000), wk = 0.0165289 k( 85) = ( 0.2272727 -0.1363636 0.0000000), wk = 0.0165289 k( 86) = ( -0.0909091 0.2727273 0.0000000), wk = 0.0165289 k( 87) = ( 0.2727273 -0.1818182 0.0000000), wk = 0.0165289 k( 88) = ( -0.0909091 0.3181818 0.0000000), wk = 0.0165289 k( 89) = ( 0.3181818 -0.2272727 0.0000000), wk = 0.0165289 k( 90) = ( -0.0909091 0.3636364 0.0000000), wk = 0.0165289 k( 91) = ( 0.3636364 -0.2727273 0.0000000), wk = 0.0165289 k( 92) = ( -0.0909091 0.4090909 0.0000000), wk = 0.0165289 k( 93) = ( 0.4090909 -0.3181818 0.0000000), wk = 0.0165289 k( 94) = ( -0.0909091 0.4545455 0.0000000), wk = 0.0165289 k( 95) = ( 0.4545455 -0.3636364 0.0000000), wk = 0.0165289 k( 96) = ( -0.0909091 0.5000000 0.0000000), wk = 0.0165289 k( 97) = ( 0.5000000 -0.4090909 0.0000000), wk = 0.0165289 k( 98) = ( 0.5454545 -0.4545455 0.0000000), wk = 0.0082645 k( 99) = ( -0.1363636 0.2727273 0.0000000), wk = 0.0165289 k( 100) = ( -0.1363636 0.3181818 0.0000000), wk = 0.0165289 k( 101) = ( 0.3181818 -0.1818182 0.0000000), wk = 0.0165289 k( 102) = ( -0.1363636 0.3636364 0.0000000), wk = 0.0165289 k( 103) = ( 0.3636364 -0.2272727 0.0000000), wk = 0.0165289 k( 104) = ( -0.1363636 0.4090909 0.0000000), wk = 0.0165289 k( 105) = ( 0.4090909 -0.2727273 0.0000000), wk = 0.0165289 k( 106) = ( -0.1363636 0.4545455 0.0000000), wk = 0.0165289 k( 107) = ( 0.4545455 -0.3181818 0.0000000), wk = 0.0165289 k( 108) = ( -0.1363636 0.5000000 0.0000000), wk = 0.0165289 k( 109) = ( 0.5000000 -0.3636364 0.0000000), wk = 0.0165289 k( 110) = ( -0.1363636 0.5454545 0.0000000), wk = 0.0165289 k( 111) = ( 0.5454545 -0.4090909 0.0000000), wk = 0.0165289 k( 112) = ( -0.1818182 0.3636364 0.0000000), wk = 0.0165289 k( 113) = ( -0.1818182 0.4090909 0.0000000), wk = 0.0165289 k( 114) = ( 0.4090909 -0.2272727 0.0000000), wk = 0.0165289 k( 115) = ( -0.1818182 0.4545455 0.0000000), wk = 0.0165289 k( 116) = ( 0.4545455 -0.2727273 0.0000000), wk = 0.0165289 k( 117) = ( -0.1818182 0.5000000 0.0000000), wk = 0.0165289 k( 118) = ( 0.5000000 -0.3181818 0.0000000), wk = 0.0165289 k( 119) = ( -0.1818182 0.5454545 0.0000000), wk = 0.0165289 k( 120) = ( 0.5454545 -0.3636364 0.0000000), wk = 0.0165289 k( 121) = ( 0.5909091 -0.4090909 0.0000000), wk = 0.0082645 k( 122) = ( -0.2272727 0.4545455 0.0000000), wk = 0.0165289 k( 123) = ( -0.2272727 0.5000000 0.0000000), wk = 0.0165289 k( 124) = ( 0.5000000 -0.2727273 0.0000000), wk = 0.0165289 k( 125) = ( -0.2272727 0.5454545 0.0000000), wk = 0.0165289 k( 126) = ( 0.5454545 -0.3181818 0.0000000), wk = 0.0165289 k( 127) = ( -0.2272727 0.5909091 0.0000000), wk = 0.0165289 k( 128) = ( 0.5909091 -0.3636364 0.0000000), wk = 0.0165289 k( 129) = ( -0.2727273 0.5454545 0.0000000), wk = 0.0165289 k( 130) = ( -0.2727273 0.5909091 0.0000000), wk = 0.0165289 k( 131) = ( 0.5909091 -0.3181818 0.0000000), wk = 0.0165289 k( 132) = ( 0.6363636 -0.3636364 0.0000000), wk = 0.0082645 k( 133) = ( -0.3181818 0.6363636 0.0000000), wk = 0.0165289 Dense grid: 136831 G-vectors FFT dimensions: ( 45, 45, 192) Smooth grid: 97901 G-vectors FFT dimensions: ( 40, 40, 162) Dynamical RAM for wfc: 5.97 MB Dynamical RAM for wfc (w. buffer): 800.21 MB Dynamical RAM for str. fact: 4.18 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 12.69 MB Dynamical RAM for qrad: 3.28 MB Dynamical RAM for rho,v,vnew: 15.16 MB Dynamical RAM for rhoin: 5.05 MB Dynamical RAM for rho*nmix: 33.41 MB Dynamical RAM for G-vectors: 8.58 MB Dynamical RAM for h,s,v(r/c): 0.75 MB Dynamical RAM for : 0.03 MB Dynamical RAM for psi: 23.89 MB Dynamical RAM for hpsi: 23.89 MB Dynamical RAM for spsi: 23.89 MB Dynamical RAM for wfcinit/wfcrot: 15.72 MB Dynamical RAM for addusdens: 396.70 MB Estimated static dynamical RAM per process > 903.65 MB Estimated max dynamical RAM per process > 1.27 GB Initial potential from superposition of free atoms starting charge 51.99898, renormalised to 52.00000 Starting wfcs are 42 randomized atomic wfcs total cpu time spent up to now is 39.3 secs Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.91E-04, avg # of iterations = 2.1 total cpu time spent up to now is 155.1 secs total energy = -407.66195107 Ry Harris-Foulkes estimate = -407.83100232 Ry estimated scf accuracy < 0.24416555 Ry iteration # 2 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.70E-04, avg # of iterations = 3.1 total cpu time spent up to now is 230.0 secs total energy = -407.58818100 Ry Harris-Foulkes estimate = -407.90300356 Ry estimated scf accuracy < 0.83366101 Ry iteration # 3 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.70E-04, avg # of iterations = 3.0 total cpu time spent up to now is 296.7 secs total energy = -407.75095052 Ry Harris-Foulkes estimate = -407.77975633 Ry estimated scf accuracy < 0.08258196 Ry iteration # 4 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 2.0 total cpu time spent up to now is 355.5 secs total energy = -407.76335171 Ry Harris-Foulkes estimate = -407.76435307 Ry estimated scf accuracy < 0.00216679 Ry iteration # 5 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 4.17E-06, avg # of iterations = 4.2 total cpu time spent up to now is 428.6 secs total energy = -407.76407479 Ry Harris-Foulkes estimate = -407.76412009 Ry estimated scf accuracy < 0.00012560 Ry iteration # 6 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.42E-07, avg # of iterations = 2.8 total cpu time spent up to now is 493.8 secs total energy = -407.76406964 Ry Harris-Foulkes estimate = -407.76416901 Ry estimated scf accuracy < 0.00085294 Ry iteration # 7 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 2.42E-07, avg # of iterations = 2.1 total cpu time spent up to now is 549.5 secs total energy = -407.76411383 Ry Harris-Foulkes estimate = -407.76411609 Ry estimated scf accuracy < 0.00000676 Ry iteration # 8 ecut= 80.00 Ry beta= 0.70 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 2.8 total cpu time spent up to now is 609.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12075 PWs) bands (ev): -68.2760 -68.2760 -32.4056 -32.4056 -32.4055 -32.4055 -32.3708 -32.3708 -8.3995 -8.3917 -6.4702 -6.4501 0.1756 0.2914 2.4798 2.4802 2.4812 2.4816 3.7792 3.7808 3.7858 3.7875 4.5162 4.9872 6.5257 6.7813 8.3877 8.3879 8.3956 8.3958 8.8837 8.8867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0525 0.0000 ( 12157 PWs) bands (ev): -68.2759 -68.2759 -32.4091 -32.4091 -32.4063 -32.4063 -32.3702 -32.3702 -8.3726 -8.3649 -6.4634 -6.4435 0.2062 0.3217 2.4101 2.4107 2.5075 2.5080 3.6717 3.6952 3.7421 3.7437 4.5985 5.0366 6.4933 6.7255 8.3553 8.3653 8.4497 8.4509 8.8117 8.8516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 ( 12192 PWs) bands (ev): -68.2755 -68.2755 -32.4193 -32.4193 -32.4088 -32.4087 -32.3684 -32.3684 -8.2933 -8.2856 -6.4432 -6.4240 0.2954 0.4102 2.2156 2.2165 2.5882 2.5889 3.4306 3.4832 3.6243 3.6262 4.7467 5.1310 6.3887 6.5607 8.2776 8.3156 8.6187 8.6214 8.6470 8.7600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1575 0.0000 ( 12188 PWs) bands (ev): -68.2749 -68.2749 -32.4355 -32.4355 -32.4126 -32.4126 -32.3656 -32.3656 -8.1657 -8.1581 -6.4109 -6.3928 0.4339 0.5469 1.9409 1.9428 2.7179 2.7189 3.1469 3.2096 3.4536 3.4558 4.8561 5.1873 6.1988 6.3002 8.2379 8.3187 8.4945 8.6264 8.6378 8.7612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 ( 12228 PWs) bands (ev): -68.2741 -68.2741 -32.4561 -32.4561 -32.4174 -32.4174 -32.3620 -32.3620 -7.9969 -7.9894 -6.3682 -6.3517 0.5982 0.7055 1.6435 1.6493 2.8510 2.8893 2.8906 2.9117 3.2554 3.2577 4.8901 5.1672 5.9293 5.9754 8.2967 8.4028 8.4269 8.4721 8.4841 8.7190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2624 0.0000 ( 12224 PWs) bands (ev): -68.2733 -68.2733 -32.4795 -32.4795 -32.4230 -32.4230 -32.3578 -32.3578 -7.7967 -7.7895 -6.3180 -6.3032 0.7165 0.8008 1.4145 1.4404 2.5564 2.6094 3.0515 3.0541 3.0915 3.0934 4.8566 5.0826 5.6176 5.6347 8.3169 8.3290 8.3738 8.4654 8.6390 8.6829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 12242 PWs) bands (ev): -68.2724 -68.2724 -32.5039 -32.5039 -32.4288 -32.4288 -32.3535 -32.3535 -7.5781 -7.5714 -6.2637 -6.2510 0.6442 0.6862 1.4000 1.4632 2.2742 2.3178 2.8586 2.8614 3.3104 3.3129 4.7872 4.9685 5.3199 5.3376 8.1770 8.1884 8.3806 8.6397 8.7140 8.9165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674 0.0000 ( 12248 PWs) bands (ev): -68.2715 -68.2715 -32.5271 -32.5271 -32.4343 -32.4343 -32.3494 -32.3494 -7.3572 -7.3512 -6.2096 -6.1990 0.4302 0.4539 1.5359 1.6099 2.0167 2.0511 2.6885 2.6914 3.5285 3.5320 4.7131 4.8553 5.1065 5.1318 8.0634 8.0732 8.3867 8.5723 8.9958 9.2109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199 0.0000 ( 12254 PWs) bands (ev): -68.2707 -68.2707 -32.5474 -32.5473 -32.4392 -32.4392 -32.3458 -32.3457 -7.1531 -7.1478 -6.1603 -6.1519 0.2097 0.2278 1.6670 1.7373 1.7976 1.8238 2.5494 2.5523 3.7264 3.7309 4.6535 4.7594 5.0235 5.0550 7.9812 7.9891 8.3571 8.4659 9.2634 9.4779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724 0.0000 ( 12260 PWs) bands (ev): -68.2701 -68.2701 -32.5631 -32.5631 -32.4430 -32.4429 -32.3429 -32.3429 -6.9861 -6.9819 -6.1205 -6.1142 0.0322 0.0485 1.6301 1.6497 1.7419 1.8058 2.4466 2.4496 3.8847 3.8901 4.6159 4.6866 5.0676 5.1014 7.9299 7.9356 8.2744 8.3212 9.4778 9.6839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249 0.0000 ( 12268 PWs) bands (ev): -68.2697 -68.2697 -32.5730 -32.5730 -32.4453 -32.4453 -32.3411 -32.3411 -6.8760 -6.8727 -6.0944 -6.0899 -0.0816 -0.0659 1.5251 1.5401 1.7684 1.8278 2.3836 2.3867 3.9868 3.9931 4.6013 4.6370 5.1711 5.2000 7.9038 7.9079 8.1670 8.1784 9.6133 9.8100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.0000 ( 12282 PWs) bands (ev): -68.2696 -68.2696 -32.5764 -32.5764 -32.4462 -32.4462 -32.3405 -32.3405 -6.8375 -6.8345 -6.0853 -6.0816 -0.1208 -0.1052 1.4894 1.5025 1.7730 1.8308 2.3624 2.3655 4.0221 4.0286 4.6061 4.6112 5.2258 5.2490 7.8961 7.8996 8.1150 8.1151 9.6592 9.8518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0455 0.0787 0.0000 ( 12201 PWs) bands (ev): -68.2756 -68.2756 -32.4159 -32.4159 -32.4080 -32.4080 -32.3690 -32.3690 -8.3195 -8.3118 -6.4499 -6.4305 0.2662 0.3812 2.2784 2.2790 2.5609 2.5614 3.5056 3.5524 3.6566 3.6589 4.7100 5.1081 6.4246 6.6150 8.2943 8.3226 8.5679 8.5694 8.6935 8.7888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0455 0.1312 0.0000 ( 12201 PWs) bands (ev): -68.2751 -68.2751 -32.4290 -32.4290 -32.4113 -32.4112 -32.3667 -32.3667 -8.2160 -8.2084 -6.4236 -6.4051 0.3807 0.4946 2.0453 2.0463 2.6648 2.6656 3.2637 3.3245 3.4976 3.5016 4.8360 5.1844 6.2765 6.4023 8.2246 8.2857 8.5430 8.6714 8.6775 8.7894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0455 0.1837 0.0000 ( 12200 PWs) bands (ev): -68.2745 -68.2745 -32.4472 -32.4472 -32.4158 -32.4158 -32.3635 -32.3635 -8.0677 -8.0602 -6.3861 -6.3689 0.5355 0.6464 1.7602 1.7629 2.8125 2.8137 2.9871 3.0474 3.3030 3.3096 4.9096 5.2049 6.0447 6.1097 8.2228 8.3273 8.4199 8.5210 8.5391 8.7509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0455 0.2362 0.0000 ( 12212 PWs) bands (ev): -68.2736 -68.2736 -32.4689 -32.4689 -32.4213 -32.4213 -32.3596 -32.3596 -7.8830 -7.8757 -6.3395 -6.3240 0.6900 0.7894 1.4905 1.5019 2.6933 2.7452 2.9938 2.9955 3.1037 3.1129 4.9105 5.1528 5.7520 5.7768 8.3185 8.3289 8.3649 8.4295 8.4776 8.7156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0455 0.2887 0.0000 ( 12221 PWs) bands (ev): -68.2727 -68.2727 -32.4925 -32.4925 -32.4272 -32.4272 -32.3554 -32.3554 -7.6732 -7.6663 -6.2871 -6.2734 0.7227 0.7829 1.3679 1.4145 2.3966 2.4381 2.9187 2.9290 3.1945 3.1969 4.8557 5.0501 5.4459 5.4589 8.1983 8.2229 8.3954 8.5353 8.6742 8.7182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0455 0.3412 0.0000 ( 12243 PWs) bands (ev): -68.2719 -68.2718 -32.5160 -32.5160 -32.4332 -32.4332 -32.3512 -32.3511 -7.4530 -7.4466 -6.2325 -6.2209 0.5553 0.5847 1.4634 1.5343 2.1138 2.1459 2.7575 2.7670 3.3972 3.4005 4.7767 4.9301 5.1911 5.2111 8.0896 8.1073 8.3900 8.6125 8.8040 9.0065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0455 0.3936 0.0000 ( 12236 PWs) bands (ev): -68.2710 -68.2710 -32.5375 -32.5375 -32.4386 -32.4386 -32.3473 -32.3473 -7.2397 -7.2340 -6.1803 -6.1709 0.3319 0.3518 1.6125 1.6845 1.8623 1.8865 2.6246 2.6323 3.5841 3.5882 4.7005 4.8176 5.0498 5.0762 8.0099 8.0223 8.3694 8.5184 9.0898 9.2979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0455 0.4461 0.0000 ( 12245 PWs) bands (ev): -68.2703 -68.2703 -32.5553 -32.5553 -32.4432 -32.4432 -32.3440 -32.3440 -7.0531 -7.0484 -6.1353 -6.1281 0.1346 0.1514 1.6581 1.6759 1.7182 1.7843 2.5226 2.5282 3.7416 3.7466 4.6424 4.7257 5.0418 5.0723 7.9535 7.9602 8.3143 8.3942 9.3506 9.5546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0455 0.4986 0.0000 ( 12253 PWs) bands (ev): -68.2699 -68.2699 -32.5679 -32.5679 -32.4464 -32.4464 -32.3417 -32.3417 -6.9136 -6.9099 -6.1019 -6.0967 -0.0086 0.0072 1.5144 1.5272 1.7654 1.8257 2.4536 2.4573 3.8586 3.8646 4.6085 4.6587 5.1279 5.1579 7.8989 7.9018 8.2436 8.2748 9.5512 9.7465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0455 0.5511 0.0000 ( 12274 PWs) bands (ev): -68.2696 -68.2696 -32.5745 -32.5745 -32.4481 -32.4481 -32.3405 -32.3405 -6.8387 -6.8357 -6.0841 -6.0802 -0.0836 -0.0681 1.4402 1.4500 1.7772 1.8345 2.4190 2.4213 3.9219 3.9287 4.5996 4.6175 5.2169 5.2415 7.8459 7.8480 8.2023 8.2098 9.6622 9.8505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 12219 PWs) bands (ev): -68.2746 -68.2746 -32.4438 -32.4438 -32.4155 -32.4155 -32.3640 -32.3640 -8.0918 -8.0842 -6.3921 -6.3747 0.5137 0.6256 1.8043 1.8051 2.7840 2.7851 3.0551 3.1143 3.2907 3.3044 4.9272 5.2276 6.0847 6.1575 8.1799 8.2727 8.4256 8.5276 8.5555 8.7712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099 0.0000 ( 12206 PWs) bands (ev): -68.2738 -68.2738 -32.4627 -32.4627 -32.4211 -32.4211 -32.3605 -32.3605 -7.9274 -7.9200 -6.3505 -6.3345 0.6708 0.7768 1.5443 1.5475 2.7982 2.8423 2.9347 2.9364 3.0792 3.1075 4.9719 5.2195 5.8262 5.8571 8.2110 8.2963 8.3405 8.3635 8.4680 8.7497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 ( 12225 PWs) bands (ev): -68.2730 -68.2730 -32.4841 -32.4840 -32.4275 -32.4275 -32.3566 -32.3565 -7.7327 -7.7256 -6.3014 -6.2872 0.7739 0.8531 1.3605 1.3867 2.4943 2.5245 2.9107 2.9462 3.1008 3.1034 4.9523 5.1490 5.5375 5.5462 8.1672 8.2155 8.3460 8.4279 8.5093 8.7143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149 0.0000 ( 12226 PWs) bands (ev): -68.2721 -68.2721 -32.5062 -32.5062 -32.4343 -32.4343 -32.3524 -32.3524 -7.5204 -7.5138 -6.2481 -6.2358 0.6813 0.7183 1.3968 1.4596 2.1795 2.2013 2.7824 2.8169 3.2615 3.2651 4.8825 5.0353 5.2708 5.2836 8.0693 8.1057 8.4039 8.5712 8.6518 8.7580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674 0.0000 ( 12224 PWs) bands (ev): -68.2713 -68.2713 -32.5273 -32.5273 -32.4407 -32.4407 -32.3484 -32.3484 -7.3063 -7.3004 -6.1948 -6.1846 0.4769 0.4988 1.5540 1.6243 1.8863 1.9022 2.6856 2.7154 3.3977 3.4024 4.7907 4.9069 5.0952 5.1139 8.0146 8.0397 8.3666 8.5544 8.8503 9.0478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199 0.0000 ( 12230 PWs) bands (ev): -68.2705 -68.2705 -32.5458 -32.5458 -32.4464 -32.4464 -32.3449 -32.3449 -7.1089 -7.1038 -6.1460 -6.1380 0.2781 0.2953 1.6368 1.6482 1.6919 1.7578 2.6152 2.6390 3.5045 3.5105 4.7023 4.7870 5.0453 5.0681 7.9818 7.9924 8.3162 8.4402 9.1438 9.3404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724 0.0000 ( 12237 PWs) bands (ev): -68.2700 -68.2700 -32.5601 -32.5601 -32.4508 -32.4508 -32.3422 -32.3422 -6.9479 -6.9438 -6.1065 -6.1006 0.1216 0.1373 1.4473 1.4549 1.7665 1.8263 2.5678 2.5859 3.5909 3.5981 4.6341 4.6903 5.1027 5.1278 7.9028 7.9042 8.3056 8.3740 9.4164 9.6031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249 0.0000 ( 12249 PWs) bands (ev): -68.2696 -68.2696 -32.5692 -32.5692 -32.4536 -32.4536 -32.3405 -32.3405 -6.8419 -6.8387 -6.0806 -6.0764 0.0225 0.0377 1.3292 1.3337 1.7895 1.8452 2.5407 2.5545 3.6541 3.6620 4.5955 4.6247 5.2004 5.2249 7.7777 7.7788 8.3470 8.3773 9.6307 9.8002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774 0.0000 ( 12240 PWs) bands (ev): -68.2695 -68.2695 -32.5723 -32.5723 -32.4545 -32.4545 -32.3399 -32.3399 -6.8049 -6.8021 -6.0715 -6.0680 -0.0114 0.0037 1.2892 1.2920 1.7921 1.8466 2.5322 2.5443 3.6778 3.6859 4.5872 4.5973 5.2492 5.2721 7.7166 7.7176 8.3784 8.3832 9.7224 9.8785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1364 0.2362 0.0000 ( 12213 PWs) bands (ev): -68.2731 -68.2731 -32.4808 -32.4808 -32.4280 -32.4280 -32.3570 -32.3569 -7.7529 -7.7458 -6.3062 -6.2918 0.7912 0.8788 1.3620 1.3771 2.5377 2.5611 2.8911 2.9420 3.0651 3.0679 4.9989 5.1954 5.5710 5.5781 8.1499 8.2070 8.2656 8.4219 8.4406 8.7314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1364 0.2887 0.0000 ( 12225 PWs) bands (ev): -68.2723 -68.2723 -32.5002 -32.5002 -32.4357 -32.4357 -32.3531 -32.3531 -7.5552 -7.5485 -6.2560 -6.2433 0.7678 0.8117 1.3503 1.4029 2.2170 2.2316 2.7783 2.8335 3.1781 3.1822 4.9679 5.1170 5.3186 5.3253 8.0424 8.0930 8.4140 8.4161 8.5932 8.6773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1364 0.3412 0.0000 ( 12226 PWs) bands (ev): -68.2714 -68.2714 -32.5193 -32.5193 -32.4437 -32.4437 -32.3492 -32.3492 -7.3483 -7.3422 -6.2034 -6.1927 0.6053 0.6285 1.4990 1.5647 1.8946 1.9053 2.7139 2.7646 3.2488 3.2544 4.8874 4.9968 5.1324 5.1449 8.0013 8.0405 8.3651 8.5779 8.6446 8.8375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1364 0.3936 0.0000 ( 12231 PWs) bands (ev): -68.2707 -68.2707 -32.5367 -32.5367 -32.4511 -32.4511 -32.3456 -32.3456 -7.1488 -7.1435 -6.1528 -6.1442 0.4281 0.4452 1.6061 1.6141 1.6620 1.7248 2.6814 2.7245 3.2734 3.2811 4.7823 4.8602 5.0577 5.0727 8.0035 8.0196 8.2957 8.4609 8.9255 9.1211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1364 0.4461 0.0000 ( 12230 PWs) bands (ev): -68.2700 -68.2700 -32.5510 -32.5510 -32.4572 -32.4572 -32.3426 -32.3426 -6.9752 -6.9709 -6.1089 -6.1023 0.2814 0.2965 1.3729 1.3787 1.7697 1.8261 2.6702 2.7048 3.2814 3.2913 4.6794 4.7320 5.0914 5.1089 7.9135 7.9182 8.3264 8.4387 9.2223 9.4093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1364 0.4986 0.0000 ( 12224 PWs) bands (ev): -68.2696 -68.2696 -32.5612 -32.5612 -32.4617 -32.4617 -32.3405 -32.3405 -6.8461 -6.8427 -6.0761 -6.0714 0.1794 0.1939 1.2096 1.2135 1.8096 1.8615 2.6707 2.6976 3.2990 3.3098 4.6003 4.6324 5.1884 5.2086 7.7227 7.7254 8.4636 8.5301 9.5037 9.6663 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1364 0.5511 0.0000 ( 12232 PWs) bands (ev): -68.2694 -68.2694 -32.5665 -32.5665 -32.4640 -32.4640 -32.3394 -32.3394 -6.7770 -6.7743 -6.0585 -6.0551 0.1275 0.1419 1.1255 1.1282 1.8133 1.8633 2.6741 2.6959 3.3173 3.3273 4.5593 4.5762 5.2740 5.2955 7.5760 7.5771 8.5848 8.6083 9.7261 9.8239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.3149 0.0000 ( 12201 PWs) bands (ev): -68.2715 -68.2715 -32.5161 -32.5161 -32.4451 -32.4451 -32.3494 -32.3494 -7.3626 -7.3564 -6.2063 -6.1954 0.6599 0.6832 1.4738 1.5363 1.8961 1.9064 2.7205 2.7795 3.1926 3.1987 4.9298 5.0357 5.1464 5.1565 7.9932 8.0384 8.3651 8.5637 8.5863 8.7559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.3674 0.0000 ( 12218 PWs) bands (ev): -68.2707 -68.2707 -32.5307 -32.5307 -32.4547 -32.4547 -32.3460 -32.3459 -7.1696 -7.1641 -6.1561 -6.1471 0.5307 0.5468 1.5860 1.5945 1.6379 1.6960 2.7120 2.7672 3.1328 3.1416 4.8415 4.9122 5.0663 5.0765 8.0146 8.0347 8.2776 8.4676 8.7879 8.9854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.4199 0.0000 ( 12237 PWs) bands (ev): -68.2701 -68.2701 -32.5431 -32.5431 -32.4634 -32.4634 -32.3429 -32.3429 -6.9929 -6.9883 -6.1098 -6.1028 0.4230 0.4366 1.3189 1.3263 1.7726 1.8222 2.7345 2.7822 3.0333 3.0459 4.7263 4.7708 5.0872 5.0973 7.9233 7.9311 8.3247 8.4712 9.0580 9.2514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.4724 0.0000 ( 12226 PWs) bands (ev): -68.2696 -68.2696 -32.5526 -32.5526 -32.4705 -32.4705 -32.3405 -32.3405 -6.8499 -6.8464 -6.0720 -6.0669 0.3493 0.3623 1.1151 1.1216 1.8377 1.8815 2.7715 2.8102 2.9541 2.9693 4.6134 4.6403 5.1830 5.1961 7.6825 7.6869 8.5347 8.6370 9.3407 9.5181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.5249 0.0000 ( 12226 PWs) bands (ev): -68.2693 -68.2693 -32.5585 -32.5585 -32.4750 -32.4750 -32.3390 -32.3390 -6.7565 -6.7539 -6.0470 -6.0435 0.3092 0.3221 0.9875 0.9934 1.8423 1.8848 2.8055 2.8358 2.9217 2.9353 4.5303 4.5485 5.2995 5.3167 7.4511 7.4526 8.7541 8.8116 9.5995 9.7347 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818 0.5774 0.0000 ( 12221 PWs) bands (ev): -68.2692 -68.2692 -32.5604 -32.5604 -32.4766 -32.4766 -32.3385 -32.3385 -6.7240 -6.7218 -6.0382 -6.0354 0.2969 0.3098 0.9439 0.9497 1.8353 1.8778 2.8197 2.8462 2.9163 2.9274 4.4992 4.5154 5.3551 5.3739 7.3524 7.3550 8.8677 8.8690 9.7496 9.8023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2273 0.3936 0.0000 ( 12261 PWs) bands (ev): -68.2701 -68.2701 -32.5399 -32.5399 -32.4661 -32.4661 -32.3430 -32.3430 -6.9990 -6.9944 -6.1100 -6.1028 0.4821 0.4944 1.2996 1.3078 1.7741 1.8187 2.7557 2.8084 2.9371 2.9507 4.7468 4.7868 5.0868 5.0926 7.9271 7.9362 8.3213 8.4808 8.9949 9.1915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2273 0.4461 0.0000 ( 12241 PWs) bands (ev): -68.2696 -68.2696 -32.5464 -32.5464 -32.4767 -32.4767 -32.3405 -32.3405 -6.8522 -6.8485 -6.0695 -6.0642 0.4680 0.4787 1.0642 1.0722 1.8667 1.8979 2.7286 2.7480 2.8251 2.8710 4.6261 4.6449 5.1831 5.1877 7.6606 7.6660 8.5666 8.6905 9.2370 9.4261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2273 0.4986 0.0000 ( 12240 PWs) bands (ev): -68.2692 -68.2692 -32.5504 -32.5504 -32.4850 -32.4850 -32.3388 -32.3387 -6.7441 -6.7415 -6.0391 -6.0355 0.4814 0.4917 0.8978 0.9056 1.8829 1.9112 2.5848 2.6057 2.8977 2.9342 4.5103 4.5220 5.3225 5.3326 7.3633 7.3651 8.8588 8.9473 9.4754 9.6487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2273 0.5511 0.0000 ( 12235 PWs) bands (ev): -68.2690 -68.2690 -32.5522 -32.5522 -32.4896 -32.4895 -32.3378 -32.3378 -6.6866 -6.6848 -6.0226 -6.0202 0.5001 0.5104 0.8116 0.8193 1.8548 1.8850 2.5313 2.5443 2.9462 2.9743 4.4362 4.4511 5.4385 5.4529 7.1549 7.1588 9.0796 9.1139 9.6512 9.7954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.4724 0.0000 ( 12247 PWs) bands (ev): -68.2692 -68.2692 -32.5467 -32.5467 -32.4894 -32.4894 -32.3387 -32.3387 -6.7399 -6.7373 -6.0362 -6.0326 0.5574 0.5656 0.8668 0.8752 1.9152 1.9255 2.4377 2.4651 2.9309 2.9697 4.5063 4.5079 5.3333 5.3374 7.3315 7.3333 8.8936 8.9944 9.4285 9.6139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.5249 0.0000 ( 12251 PWs) bands (ev): -68.2690 -68.2690 -32.5450 -32.5450 -32.4992 -32.4992 -32.3375 -32.3375 -6.6674 -6.6658 -6.0140 -6.0119 0.6608 0.6671 0.7423 0.7508 1.8727 1.8821 2.2676 2.2914 3.0221 3.0498 4.3971 4.4052 5.4975 5.5066 7.0347 7.0395 9.1949 9.2560 9.5864 9.7701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727 0.5774 0.0000 ( 12251 PWs) bands (ev): -68.2689 -68.2689 -32.5438 -32.5438 -32.5032 -32.5031 -32.3371 -32.3371 -6.6423 -6.6412 -6.0060 -6.0047 0.6996 0.7081 0.7114 0.7172 1.8237 1.8318 2.2373 2.2395 3.0606 3.0805 4.3535 4.3645 5.5792 5.5905 6.9065 6.9105 9.3374 9.3500 9.6523 9.8349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3182 0.5511 0.0000 ( 12255 PWs) bands (ev): -68.2688 -68.2688 -32.5387 -32.5387 -32.5101 -32.5101 -32.3368 -32.3368 -6.6270 -6.6264 -6.0002 -5.9994 0.6613 0.6701 0.8229 0.8243 1.7637 1.7734 2.1363 2.1469 3.1078 3.1197 4.3217 4.3264 5.6463 5.6557 6.8020 6.8049 9.4273 9.4495 9.6460 9.8456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0455-0.0262 0.0000 ( 12157 PWs) bands (ev): -68.2759 -68.2759 -32.4090 -32.4090 -32.4064 -32.4064 -32.3702 -32.3702 -8.3726 -8.3649 -6.4634 -6.4435 0.2062 0.3217 2.4091 2.4097 2.5085 2.5090 3.6763 3.7000 3.7370 3.7388 4.5988 5.0367 6.4934 6.7256 8.3498 8.3597 8.4553 8.4565 8.8141 8.8493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0909-0.0525 0.0000 ( 12192 PWs) bands (ev): -68.2755 -68.2755 -32.4193 -32.4193 -32.4088 -32.4088 -32.3684 -32.3684 -8.2934 -8.2857 -6.4431 -6.4240 0.2953 0.4101 2.2148 2.2157 2.5891 2.5898 3.4346 3.4873 3.6198 3.6216 4.7471 5.1311 6.3891 6.5613 8.2727 8.3106 8.6240 8.6267 8.6489 8.7577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1364-0.0787 0.0000 ( 12188 PWs) bands (ev): -68.2749 -68.2749 -32.4354 -32.4354 -32.4126 -32.4126 -32.3656 -32.3656 -8.1659 -8.1582 -6.4107 -6.3927 0.4338 0.5467 1.9402 1.9421 2.7188 2.7197 3.1503 3.2131 3.4495 3.4517 4.8563 5.1872 6.1998 6.3014 8.2339 8.3147 8.4958 8.6244 8.6358 8.7622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818-0.1050 0.0000 ( 12228 PWs) bands (ev): -68.2741 -68.2741 -32.4560 -32.4560 -32.4175 -32.4175 -32.3620 -32.3620 -7.9971 -7.9897 -6.3680 -6.3514 0.5979 0.7052 1.6429 1.6488 2.8537 2.8899 2.8913 2.9145 3.2517 3.2541 4.8900 5.1670 5.9308 5.9771 8.2936 8.4034 8.4236 8.4705 8.4826 8.7194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2273-0.1312 0.0000 ( 12224 PWs) bands (ev): -68.2733 -68.2733 -32.4795 -32.4794 -32.4231 -32.4231 -32.3579 -32.3578 -7.7970 -7.7898 -6.3176 -6.3028 0.7161 0.8004 1.4141 1.4400 2.5585 2.6115 3.0482 3.0508 3.0920 3.0938 4.8564 5.0825 5.6196 5.6368 8.3159 8.3280 8.3739 8.4629 8.6363 8.6828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727-0.1575 0.0000 ( 12242 PWs) bands (ev): -68.2724 -68.2724 -32.5038 -32.5038 -32.4288 -32.4288 -32.3535 -32.3535 -7.5785 -7.5718 -6.2632 -6.2504 0.6440 0.6859 1.3995 1.4626 2.2755 2.3191 2.8557 2.8584 3.3106 3.3132 4.7872 4.9687 5.3223 5.3400 8.1766 8.1879 8.3804 8.6393 8.7118 8.9140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3182-0.1837 0.0000 ( 12248 PWs) bands (ev): -68.2715 -68.2715 -32.5270 -32.5270 -32.4344 -32.4344 -32.3494 -32.3494 -7.3579 -7.3518 -6.2089 -6.1983 0.4302 0.4540 1.5351 1.6090 2.0173 2.0516 2.6858 2.6887 3.5284 3.5319 4.7135 4.8558 5.1091 5.1345 8.0634 8.0733 8.3863 8.5719 8.9936 9.2084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3636-0.2099 0.0000 ( 12254 PWs) bands (ev): -68.2707 -68.2707 -32.5472 -32.5472 -32.4392 -32.4392 -32.3458 -32.3458 -7.1539 -7.1486 -6.1594 -6.1510 0.2100 0.2282 1.6659 1.7362 1.7975 1.8238 2.5468 2.5498 3.7260 3.7305 4.6543 4.7604 5.0262 5.0578 7.9818 7.9897 8.3570 8.4657 9.2611 9.4753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4091-0.2362 0.0000 ( 12260 PWs) bands (ev): -68.2701 -68.2701 -32.5630 -32.5629 -32.4430 -32.4430 -32.3429 -32.3429 -6.9871 -6.9828 -6.1195 -6.1132 0.0329 0.0491 1.6296 1.6492 1.7407 1.8046 2.4442 2.4472 3.8840 3.8894 4.6171 4.6879 5.0703 5.1041 7.9309 7.9367 8.2747 8.3216 9.4752 9.6811 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4545-0.2624 0.0000 ( 12268 PWs) bands (ev): -68.2697 -68.2697 -32.5729 -32.5729 -32.4454 -32.4454 -32.3411 -32.3411 -6.8770 -6.8737 -6.0934 -6.0889 -0.0808 -0.0651 1.5243 1.5392 1.7671 1.8264 2.3813 2.3844 3.9859 3.9922 4.6027 4.6385 5.1736 5.2026 7.9052 7.9093 8.1679 8.1793 9.6106 9.8071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.2887 0.0000 ( 12282 PWs) bands (ev): -68.2696 -68.2696 -32.5763 -32.5763 -32.4462 -32.4462 -32.3405 -32.3405 -6.8385 -6.8356 -6.0842 -6.0805 -0.1199 -0.1044 1.4885 1.5016 1.7717 1.8295 2.3601 2.3632 4.0212 4.0277 4.6077 4.6127 5.2283 5.2515 7.8976 7.9012 8.1160 8.1162 9.6564 9.8488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.0455 0.0787 0.0000 ( 12201 PWs) bands (ev): -68.2756 -68.2756 -32.4159 -32.4159 -32.4081 -32.4081 -32.3690 -32.3690 -8.3195 -8.3118 -6.4498 -6.4304 0.2661 0.3812 2.2774 2.2781 2.5619 2.5624 3.5096 3.5566 3.6520 3.6544 4.7104 5.1082 6.4250 6.6155 8.2890 8.3173 8.5736 8.5749 8.6953 8.7868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.0455 0.1312 0.0000 ( 12201 PWs) bands (ev): -68.2751 -68.2751 -32.4289 -32.4289 -32.4113 -32.4113 -32.3667 -32.3667 -8.2161 -8.2084 -6.4235 -6.4050 0.3807 0.4946 2.0446 2.0457 2.6655 2.6663 3.2658 3.3264 3.4951 3.4993 4.8362 5.1844 6.2771 6.4030 8.2212 8.2825 8.5434 8.6694 8.6766 8.7911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1364-0.0262 0.0000 ( 12201 PWs) bands (ev): -68.2751 -68.2751 -32.4289 -32.4289 -32.4113 -32.4113 -32.3667 -32.3667 -8.2161 -8.2085 -6.4235 -6.4050 0.3806 0.4945 2.0443 2.0454 2.6659 2.6666 3.2677 3.3286 3.4928 3.4970 4.8363 5.1844 6.2774 6.4034 8.2196 8.2808 8.5442 8.6693 8.6750 8.7913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.0455 0.1837 0.0000 ( 12200 PWs) bands (ev): -68.2745 -68.2745 -32.4471 -32.4471 -32.4158 -32.4158 -32.3635 -32.3635 -8.0678 -8.0603 -6.3860 -6.3688 0.5354 0.6463 1.7597 1.7623 2.8130 2.8142 2.9877 3.0476 3.3023 3.3091 4.9095 5.2047 6.0455 6.1105 8.2205 8.3253 8.4187 8.5193 8.5398 8.7521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1818-0.0525 0.0000 ( 12200 PWs) bands (ev): -68.2745 -68.2745 -32.4471 -32.4471 -32.4159 -32.4159 -32.3635 -32.3635 -8.0679 -8.0604 -6.3858 -6.3686 0.5353 0.6461 1.7594 1.7620 2.8135 2.8146 2.9902 3.0504 3.2991 3.3059 4.9095 5.2047 6.0462 6.1114 8.2188 8.3234 8.4195 8.5189 8.5382 8.7521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.0455 0.2362 0.0000 ( 12212 PWs) bands (ev): -68.2736 -68.2736 -32.4689 -32.4689 -32.4213 -32.4213 -32.3596 -32.3596 -7.8831 -7.8758 -6.3394 -6.3238 0.6899 0.7893 1.4900 1.5015 2.6929 2.7444 2.9941 2.9958 3.1041 3.1136 4.9103 5.1525 5.7529 5.7777 8.3161 8.3275 8.3637 8.4316 8.4765 8.7164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2273-0.0787 0.0000 ( 12212 PWs) bands (ev): -68.2736 -68.2736 -32.4688 -32.4688 -32.4214 -32.4214 -32.3596 -32.3596 -7.8833 -7.8760 -6.3392 -6.3236 0.6896 0.7890 1.4898 1.5013 2.6953 2.7469 2.9945 2.9962 3.1008 3.1102 4.9102 5.1524 5.7541 5.7791 8.3164 8.3259 8.3632 8.4305 8.4747 8.7161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.0455 0.2887 0.0000 ( 12221 PWs) bands (ev): -68.2727 -68.2727 -32.4925 -32.4925 -32.4273 -32.4273 -32.3554 -32.3554 -7.6733 -7.6664 -6.2869 -6.2733 0.7227 0.7828 1.3676 1.4142 2.3956 2.4369 2.9198 2.9302 3.1946 3.1970 4.8553 5.0496 5.4468 5.4598 8.1969 8.2222 8.3967 8.5345 8.6747 8.7178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727-0.1050 0.0000 ( 12221 PWs) bands (ev): -68.2727 -68.2727 -32.4924 -32.4924 -32.4273 -32.4273 -32.3554 -32.3554 -7.6737 -7.6667 -6.2865 -6.2729 0.7223 0.7825 1.3673 1.4138 2.3975 2.4388 2.9165 2.9270 3.1949 3.1973 4.8553 5.0498 5.4485 5.4616 8.1968 8.2218 8.3961 8.5330 8.6742 8.7160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.0455 0.3412 0.0000 ( 12243 PWs) bands (ev): -68.2719 -68.2718 -32.5160 -32.5160 -32.4332 -32.4332 -32.3512 -32.3511 -7.4531 -7.4467 -6.2324 -6.2208 0.5552 0.5846 1.4632 1.5342 2.1126 2.1446 2.7588 2.7684 3.3970 3.4003 4.7762 4.9296 5.1920 5.2120 8.0891 8.1071 8.3905 8.6127 8.8040 9.0069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3182-0.1312 0.0000 ( 12243 PWs) bands (ev): -68.2719 -68.2719 -32.5159 -32.5159 -32.4333 -32.4333 -32.3512 -32.3512 -7.4535 -7.4471 -6.2318 -6.2203 0.5552 0.5846 1.4626 1.5335 2.1139 2.1458 2.7557 2.7654 3.3972 3.4005 4.7766 4.9301 5.1939 5.2140 8.0891 8.1070 8.3901 8.6122 8.8022 9.0047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.0455 0.3936 0.0000 ( 12236 PWs) bands (ev): -68.2710 -68.2710 -32.5375 -32.5375 -32.4387 -32.4387 -32.3473 -32.3473 -7.2397 -7.2341 -6.1802 -6.1708 0.3318 0.3517 1.6125 1.6845 1.8612 1.8853 2.6258 2.6336 3.5836 3.5878 4.7000 4.8172 5.0507 5.0771 8.0099 8.0225 8.3695 8.5184 9.0904 9.2990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3636-0.1575 0.0000 ( 12236 PWs) bands (ev): -68.2710 -68.2710 -32.5374 -32.5374 -32.4387 -32.4387 -32.3473 -32.3473 -7.2404 -7.2347 -6.1795 -6.1701 0.3320 0.3519 1.6115 1.6835 1.8618 1.8858 2.6229 2.6307 3.5837 3.5878 4.7008 4.8181 5.0528 5.0793 8.0103 8.0228 8.3692 8.5181 9.0882 9.2964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.0455 0.4461 0.0000 ( 12245 PWs) bands (ev): -68.2703 -68.2703 -32.5552 -32.5552 -32.4432 -32.4432 -32.3440 -32.3440 -7.0532 -7.0485 -6.1352 -6.1280 0.1345 0.1513 1.6572 1.6750 1.7182 1.7844 2.5236 2.5292 3.7410 3.7460 4.6420 4.7253 5.0426 5.0732 7.9539 7.9607 8.3141 8.3939 9.3517 9.5561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4091-0.1837 0.0000 ( 12245 PWs) bands (ev): -68.2703 -68.2703 -32.5551 -32.5551 -32.4432 -32.4432 -32.3440 -32.3440 -7.0540 -7.0493 -6.1343 -6.1271 0.1350 0.1518 1.6572 1.6749 1.7171 1.7831 2.5209 2.5265 3.7409 3.7459 4.6431 4.7266 5.0447 5.0753 7.9547 7.9614 8.3142 8.3941 9.3491 9.5531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.0455 0.4986 0.0000 ( 12253 PWs) bands (ev): -68.2699 -68.2699 -32.5679 -32.5679 -32.4464 -32.4464 -32.3417 -32.3417 -6.9137 -6.9099 -6.1019 -6.0966 -0.0086 0.0071 1.5138 1.5267 1.7654 1.8258 2.4542 2.4579 3.8581 3.8641 4.6082 4.6585 5.1285 5.1584 7.8995 7.9023 8.2433 8.2745 9.5524 9.7479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4545-0.2099 0.0000 ( 12253 PWs) bands (ev): -68.2699 -68.2699 -32.5678 -32.5678 -32.4465 -32.4465 -32.3417 -32.3417 -6.9146 -6.9109 -6.1009 -6.0956 -0.0079 0.0079 1.5133 1.5261 1.7641 1.8245 2.4518 2.4554 3.8577 3.8637 4.6096 4.6600 5.1305 5.1606 7.9006 7.9035 8.2439 8.2752 9.5494 9.7447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.0455 0.5511 0.0000 ( 12274 PWs) bands (ev): -68.2696 -68.2696 -32.5745 -32.5745 -32.4481 -32.4481 -32.3405 -32.3405 -6.8387 -6.8357 -6.0840 -6.0801 -0.0836 -0.0681 1.4401 1.4499 1.7772 1.8346 2.4192 2.4215 3.9217 3.9285 4.5995 4.6174 5.2171 5.2417 7.8461 7.8482 8.2021 8.2097 9.6627 9.8512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.5000-0.2362 0.0000 ( 12274 PWs) bands (ev): -68.2696 -68.2696 -32.5744 -32.5744 -32.4482 -32.4482 -32.3405 -32.3405 -6.8397 -6.8367 -6.0830 -6.0791 -0.0828 -0.0673 1.4392 1.4489 1.7759 1.8332 2.4170 2.4193 3.9210 3.9278 4.6011 4.6190 5.2192 5.2439 7.8476 7.8497 8.2032 8.2107 9.6599 9.8481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 12219 PWs) bands (ev): -68.2746 -68.2746 -32.4437 -32.4437 -32.4156 -32.4156 -32.3640 -32.3640 -8.0919 -8.0844 -6.3919 -6.3745 0.5135 0.6254 1.8034 1.8042 2.7849 2.7860 3.0578 3.1165 3.2875 3.3018 4.9272 5.2273 6.0860 6.1590 8.1762 8.2693 8.4247 8.5252 8.5557 8.7727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2099 0.0000 ( 12206 PWs) bands (ev): -68.2738 -68.2738 -32.4626 -32.4626 -32.4212 -32.4212 -32.3605 -32.3605 -7.9276 -7.9202 -6.3503 -6.3343 0.6706 0.7766 1.5435 1.5467 2.7983 2.8416 2.9354 2.9371 3.0789 3.1079 4.9716 5.2189 5.8277 5.8588 8.2085 8.2939 8.3384 8.3616 8.4697 8.7508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2273-0.0262 0.0000 ( 12206 PWs) bands (ev): -68.2738 -68.2738 -32.4626 -32.4626 -32.4212 -32.4212 -32.3605 -32.3605 -7.9276 -7.9203 -6.3502 -6.3342 0.6705 0.7765 1.5434 1.5466 2.7997 2.8431 2.9355 2.9373 3.0770 3.1062 4.9716 5.2189 5.8282 5.8592 8.2080 8.2940 8.3378 8.3614 8.4693 8.7507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 ( 12225 PWs) bands (ev): -68.2730 -68.2730 -32.4840 -32.4840 -32.4276 -32.4276 -32.3566 -32.3566 -7.7329 -7.7258 -6.3011 -6.2869 0.7738 0.8530 1.3598 1.3860 2.4928 2.5227 2.9122 2.9480 3.1012 3.1038 4.9517 5.1483 5.5392 5.5479 8.1652 8.2142 8.3445 8.4295 8.5084 8.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2727-0.0525 0.0000 ( 12225 PWs) bands (ev): -68.2730 -68.2730 -32.4839 -32.4839 -32.4276 -32.4276 -32.3566 -32.3566 -7.7330 -7.7260 -6.3009 -6.2867 0.7736 0.8528 1.3597 1.3859 2.4944 2.5242 2.9098 2.9457 3.1014 3.1040 4.9517 5.1484 5.5400 5.5488 8.1652 8.2140 8.3439 8.4290 8.5075 8.7148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3149 0.0000 ( 12226 PWs) bands (ev): -68.2721 -68.2721 -32.5061 -32.5061 -32.4343 -32.4343 -32.3524 -32.3524 -7.5206 -7.5140 -6.2478 -6.2356 0.6811 0.7181 1.3964 1.4592 2.1776 2.1992 2.7844 2.8190 3.2615 3.2651 4.8817 5.0344 5.2724 5.2852 8.0682 8.1052 8.4049 8.5708 8.6523 8.7581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3182-0.0787 0.0000 ( 12226 PWs) bands (ev): -68.2721 -68.2721 -32.5061 -32.5061 -32.4344 -32.4344 -32.3524 -32.3524 -7.5209 -7.5143 -6.2475 -6.2352 0.6810 0.7180 1.3960 1.4588 2.1788 2.2003 2.7820 2.8167 3.2617 3.2653 4.8820 5.0348 5.2736 5.2864 8.0682 8.1051 8.4045 8.5698 8.6519 8.7569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3674 0.0000 ( 12224 PWs) bands (ev): -68.2713 -68.2713 -32.5273 -32.5273 -32.4408 -32.4408 -32.3484 -32.3484 -7.3065 -7.3006 -6.1945 -6.1843 0.4767 0.4986 1.5538 1.6241 1.8844 1.9003 2.6876 2.7174 3.3972 3.4019 4.7898 4.9060 5.0967 5.1155 8.0144 8.0399 8.3671 8.5545 8.8509 9.0488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3636-0.1050 0.0000 ( 12224 PWs) bands (ev): -68.2713 -68.2713 -32.5272 -32.5272 -32.4408 -32.4408 -32.3484 -32.3484 -7.3070 -7.3010 -6.1940 -6.1838 0.4769 0.4988 1.5531 1.6233 1.8851 1.9009 2.6852 2.7150 3.3975 3.4022 4.7905 4.9067 5.0980 5.1169 8.0147 8.0400 8.3667 8.5542 8.8494 9.0471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4199 0.0000 ( 12230 PWs) bands (ev): -68.2705 -68.2705 -32.5457 -32.5457 -32.4464 -32.4464 -32.3450 -32.3449 -7.1091 -7.1040 -6.1458 -6.1377 0.2779 0.2952 1.6353 1.6467 1.6919 1.7579 2.6170 2.6407 3.5037 3.5096 4.7015 4.7862 5.0467 5.0695 7.9824 7.9931 8.3161 8.4399 9.1452 9.3423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4091-0.1312 0.0000 ( 12230 PWs) bands (ev): -68.2705 -68.2705 -32.5457 -32.5457 -32.4465 -32.4465 -32.3450 -32.3450 -7.1097 -7.1046 -6.1451 -6.1371 0.2783 0.2956 1.6354 1.6468 1.6908 1.7568 2.6146 2.6384 3.5040 3.5100 4.7025 4.7874 5.0481 5.0709 7.9831 7.9937 8.3159 8.4398 9.1432 9.3401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4724 0.0000 ( 12237 PWs) bands (ev): -68.2700 -68.2700 -32.5601 -32.5601 -32.4508 -32.4508 -32.3422 -32.3422 -6.9480 -6.9439 -6.1064 -6.1004 0.1215 0.1372 1.4462 1.4539 1.7667 1.8265 2.5690 2.5871 3.5900 3.5972 4.6335 4.6897 5.1038 5.1289 7.9037 7.9051 8.3052 8.3736 9.4185 9.6055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4545-0.1575 0.0000 ( 12237 PWs) bands (ev): -68.2700 -68.2700 -32.5600 -32.5600 -32.4509 -32.4509 -32.3422 -32.3422 -6.9488 -6.9447 -6.1056 -6.0996 0.1221 0.1378 1.4459 1.4535 1.7654 1.8252 2.5668 2.5849 3.5902 3.5974 4.6349 4.6912 5.1052 5.1303 7.9047 7.9061 8.3055 8.3740 9.4159 9.6028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5249 0.0000 ( 12249 PWs) bands (ev): -68.2696 -68.2696 -32.5691 -32.5691 -32.4536 -32.4536 -32.3405 -32.3405 -6.8420 -6.8388 -6.0806 -6.0763 0.0225 0.0377 1.3287 1.3332 1.7896 1.8453 2.5414 2.5551 3.6536 3.6614 4.5951 4.6244 5.2010 5.2255 7.7782 7.7793 8.3469 8.3771 9.6327 9.8022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.5000-0.1837 0.0000 ( 12249 PWs) bands (ev): -68.2696 -68.2696 -32.5690 -32.5690 -32.4537 -32.4537 -32.3405 -32.3405 -6.8429 -6.8397 -6.0796 -6.0754 0.0232 0.0385 1.3279 1.3323 1.7883 1.8440 2.5393 2.5531 3.6534 3.6613 4.5967 4.6260 5.2025 5.2270 7.7795 7.7807 8.3476 8.3780 9.6298 9.7996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.5455-0.2099 0.0000 ( 12240 PWs) bands (ev): -68.2695 -68.2695 -32.5721 -32.5721 -32.4546 -32.4546 -32.3399 -32.3399 -6.8058 -6.8031 -6.0706 -6.0671 -0.0106 0.0045 1.2881 1.2908 1.7909 1.8453 2.5304 2.5425 3.6773 3.6854 4.5887 4.5988 5.2509 5.2739 7.7182 7.7192 8.3793 8.3842 9.7203 9.8768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1364 0.2362 0.0000 ( 12213 PWs) bands (ev): -68.2731 -68.2731 -32.4807 -32.4807 -32.4281 -32.4280 -32.3570 -32.3570 -7.7532 -7.7461 -6.3058 -6.2914 0.7910 0.8787 1.3611 1.3762 2.5365 2.5595 2.8918 2.9432 3.0657 3.0684 4.9982 5.1945 5.5732 5.5803 8.1478 8.2055 8.2637 8.4205 8.4420 8.7322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1364 0.2887 0.0000 ( 12225 PWs) bands (ev): -68.2723 -68.2723 -32.5001 -32.5001 -32.4358 -32.4358 -32.3531 -32.3531 -7.5555 -7.5488 -6.2556 -6.2429 0.7677 0.8115 1.3496 1.4022 2.2148 2.2294 2.7803 2.8355 3.1784 3.1824 4.9671 5.1160 5.3208 5.3275 8.0410 8.0922 8.4131 8.4173 8.5929 8.6779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3182-0.0262 0.0000 ( 12225 PWs) bands (ev): -68.2723 -68.2723 -32.5000 -32.5000 -32.4358 -32.4358 -32.3531 -32.3531 -7.5556 -7.5489 -6.2555 -6.2428 0.7676 0.8114 1.3495 1.4021 2.2153 2.2298 2.7794 2.8346 3.1785 3.1825 4.9672 5.1161 5.3212 5.3279 8.0410 8.0922 8.4128 8.4171 8.5925 8.6777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1364 0.3412 0.0000 ( 12226 PWs) bands (ev): -68.2714 -68.2714 -32.5192 -32.5192 -32.4438 -32.4437 -32.3492 -32.3492 -7.3486 -7.3425 -6.2030 -6.1923 0.6051 0.6282 1.4985 1.5642 1.8924 1.9030 2.7161 2.7667 3.2486 3.2542 4.8864 4.9957 5.1344 5.1469 8.0009 8.0405 8.3657 8.5782 8.6447 8.8381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3636-0.0525 0.0000 ( 12226 PWs) bands (ev): -68.2714 -68.2714 -32.5191 -32.5191 -32.4438 -32.4438 -32.3492 -32.3492 -7.3488 -7.3427 -6.2028 -6.1921 0.6052 0.6283 1.4981 1.5638 1.8928 1.9034 2.7147 2.7654 3.2488 3.2544 4.8867 4.9962 5.1350 5.1476 8.0010 8.0406 8.3655 8.5780 8.6440 8.8373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1364 0.3936 0.0000 ( 12231 PWs) bands (ev): -68.2707 -68.2707 -32.5366 -32.5366 -32.4511 -32.4511 -32.3456 -32.3456 -7.1491 -7.1438 -6.1524 -6.1438 0.4279 0.4450 1.6042 1.6122 1.6619 1.7247 2.6833 2.7264 3.2728 3.2803 4.7813 4.8591 5.0594 5.0744 8.0042 8.0205 8.2957 8.4607 8.9266 9.1227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4091-0.0787 0.0000 ( 12231 PWs) bands (ev): -68.2707 -68.2707 -32.5365 -32.5365 -32.4512 -32.4512 -32.3456 -32.3456 -7.1495 -7.1441 -6.1520 -6.1434 0.4282 0.4453 1.6043 1.6123 1.6611 1.7239 2.6818 2.7249 3.2732 3.2808 4.7820 4.8600 5.0601 5.0752 8.0047 8.0210 8.2954 8.4606 8.9255 9.1214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1364 0.4461 0.0000 ( 12230 PWs) bands (ev): -68.2700 -68.2700 -32.5510 -32.5509 -32.4573 -32.4573 -32.3426 -32.3426 -6.9755 -6.9711 -6.1086 -6.1020 0.2812 0.2963 1.3715 1.3773 1.7698 1.8263 2.6717 2.7064 3.2805 3.2903 4.6785 4.7312 5.0927 5.1102 7.9147 7.9193 8.3263 8.4385 9.2244 9.4116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4545-0.1050 0.0000 ( 12230 PWs) bands (ev): -68.2700 -68.2700 -32.5509 -32.5509 -32.4573 -32.4573 -32.3427 -32.3426 -6.9760 -6.9716 -6.1080 -6.1014 0.2817 0.2968 1.3712 1.3770 1.7687 1.8252 2.6700 2.7046 3.2809 3.2908 4.6796 4.7324 5.0935 5.1110 7.9154 7.9201 8.3263 8.4386 9.2227 9.4099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1364 0.4986 0.0000 ( 12224 PWs) bands (ev): -68.2696 -68.2696 -32.5612 -32.5612 -32.4617 -32.4617 -32.3405 -32.3405 -6.8463 -6.8429 -6.0759 -6.0712 0.1793 0.1938 1.2087 1.2127 1.8099 1.8618 2.6717 2.6986 3.2982 3.3089 4.5997 4.6319 5.1892 5.2094 7.7234 7.7261 8.4637 8.5302 9.5064 9.6688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.5000-0.1312 0.0000 ( 12224 PWs) bands (ev): -68.2696 -68.2696 -32.5611 -32.5611 -32.4618 -32.4618 -32.3405 -32.3405 -6.8469 -6.8436 -6.0752 -6.0705 0.1799 0.1945 1.2080 1.2120 1.8087 1.8606 2.6700 2.6968 3.2984 3.3091 4.6011 4.6333 5.1901 5.2103 7.7245 7.7272 8.4642 8.5308 9.5043 9.6671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1364 0.5511 0.0000 ( 12232 PWs) bands (ev): -68.2694 -68.2694 -32.5665 -32.5665 -32.4640 -32.4640 -32.3394 -32.3394 -6.7770 -6.7744 -6.0585 -6.0551 0.1274 0.1418 1.1252 1.1279 1.8134 1.8634 2.6745 2.6963 3.3170 3.3270 4.5591 4.5760 5.2743 5.2957 7.5763 7.5773 8.5849 8.6084 9.7283 9.8249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.5455-0.1575 0.0000 ( 12232 PWs) bands (ev): -68.2694 -68.2694 -32.5664 -32.5664 -32.4641 -32.4641 -32.3394 -32.3394 -6.7778 -6.7752 -6.0576 -6.0542 0.1282 0.1426 1.1242 1.1269 1.8122 1.8622 2.6729 2.6947 3.3169 3.3268 4.5605 4.5774 5.2753 5.2969 7.5777 7.5787 8.5858 8.6093 9.7263 9.8242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1818 0.3149 0.0000 ( 12201 PWs) bands (ev): -68.2715 -68.2715 -32.5160 -32.5160 -32.4452 -32.4452 -32.3494 -32.3494 -7.3630 -7.3569 -6.2057 -6.1949 0.6597 0.6830 1.4730 1.5356 1.8940 1.9042 2.7222 2.7813 3.1927 3.1987 4.9289 5.0347 5.1487 5.1588 7.9928 8.0385 8.3658 8.5635 8.5866 8.7562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1818 0.3674 0.0000 ( 12218 PWs) bands (ev): -68.2707 -68.2707 -32.5306 -32.5306 -32.4548 -32.4548 -32.3460 -32.3460 -7.1700 -7.1645 -6.1556 -6.1466 0.5305 0.5465 1.5839 1.5925 1.6375 1.6957 2.7138 2.7690 3.1324 3.1412 4.8405 4.9112 5.0682 5.0784 8.0154 8.0358 8.2777 8.4675 8.7886 8.9865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4091-0.0262 0.0000 ( 12218 PWs) bands (ev): -68.2707 -68.2707 -32.5306 -32.5306 -32.4548 -32.4548 -32.3460 -32.3460 -7.1701 -7.1647 -6.1554 -6.1465 0.5306 0.5466 1.5840 1.5925 1.6372 1.6953 2.7133 2.7684 3.1326 3.1414 4.8408 4.9115 5.0684 5.0786 8.0156 8.0360 8.2776 8.4675 8.7882 8.9861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1818 0.4199 0.0000 ( 12237 PWs) bands (ev): -68.2701 -68.2701 -32.5431 -32.5431 -32.4635 -32.4635 -32.3429 -32.3429 -6.9933 -6.9887 -6.1093 -6.1023 0.4228 0.4364 1.3173 1.3246 1.7727 1.8223 2.7361 2.7837 3.0325 3.0450 4.7254 4.7699 5.0886 5.0987 7.9247 7.9325 8.3246 8.4712 9.0597 9.2534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4545-0.0525 0.0000 ( 12237 PWs) bands (ev): -68.2701 -68.2701 -32.5430 -32.5430 -32.4635 -32.4635 -32.3429 -32.3429 -6.9935 -6.9890 -6.1090 -6.1020 0.4230 0.4367 1.3171 1.3245 1.7720 1.8216 2.7351 2.7828 3.0329 3.0454 4.7260 4.7706 5.0890 5.0990 7.9251 7.9329 8.3245 8.4712 9.0588 9.2525 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1818 0.4724 0.0000 ( 12226 PWs) bands (ev): -68.2696 -68.2696 -32.5525 -32.5525 -32.4705 -32.4705 -32.3405 -32.3405 -6.8502 -6.8466 -6.0716 -6.0665 0.3491 0.3621 1.1139 1.1204 1.8381 1.8820 2.7727 2.8113 2.9531 2.9683 4.6127 4.6396 5.1839 5.1970 7.6834 7.6879 8.5351 8.6374 9.3431 9.5206 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.5000-0.0787 0.0000 ( 12226 PWs) bands (ev): -68.2696 -68.2696 -32.5524 -32.5524 -32.4706 -32.4706 -32.3405 -32.3405 -6.8506 -6.8471 -6.0712 -6.0661 0.3496 0.3626 1.1135 1.1200 1.8371 1.8809 2.7715 2.8102 2.9535 2.9687 4.6137 4.6407 5.1843 5.1975 7.6841 7.6886 8.5353 8.6377 9.3420 9.5196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1818 0.5249 0.0000 ( 12226 PWs) bands (ev): -68.2693 -68.2693 -32.5584 -32.5584 -32.4750 -32.4750 -32.3390 -32.3390 -6.7566 -6.7540 -6.0468 -6.0434 0.3091 0.3220 0.9869 0.9928 1.8427 1.8852 2.8062 2.8364 2.9211 2.9346 4.5299 4.5481 5.2999 5.3171 7.4516 7.4530 8.7545 8.8120 9.6021 9.7366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.5455-0.1050 0.0000 ( 12226 PWs) bands (ev): -68.2693 -68.2693 -32.5583 -32.5583 -32.4751 -32.4751 -32.3390 -32.3390 -6.7572 -6.7546 -6.0462 -6.0428 0.3097 0.3226 0.9861 0.9921 1.8416 1.8841 2.8049 2.8352 2.9212 2.9347 4.5310 4.5493 5.3005 5.3177 7.4526 7.4540 8.7551 8.8127 9.6011 9.7362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.5909-0.1312 0.0000 ( 12221 PWs) bands (ev): -68.2692 -68.2692 -32.5603 -32.5603 -32.4767 -32.4767 -32.3385 -32.3385 -6.7246 -6.7225 -6.0375 -6.0347 0.2975 0.3105 0.9428 0.9486 1.8344 1.8768 2.8186 2.8452 2.9160 2.9272 4.5003 4.5166 5.3558 5.3747 7.3537 7.3563 8.8687 8.8700 9.7506 9.8025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2273 0.3936 0.0000 ( 12261 PWs) bands (ev): -68.2701 -68.2701 -32.5398 -32.5398 -32.4662 -32.4662 -32.3430 -32.3430 -6.9995 -6.9949 -6.1094 -6.1022 0.4820 0.4943 1.2978 1.3061 1.7738 1.8185 2.7570 2.8096 2.9366 2.9501 4.7461 4.7861 5.0883 5.0941 7.9286 7.9379 8.3213 8.4809 8.9961 9.1931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2273 0.4461 0.0000 ( 12241 PWs) bands (ev): -68.2696 -68.2696 -32.5463 -32.5463 -32.4768 -32.4768 -32.3405 -32.3405 -6.8526 -6.8489 -6.0690 -6.0637 0.4679 0.4786 1.0628 1.0708 1.8671 1.8983 2.7277 2.7470 2.8262 2.8720 4.6255 4.6443 5.1841 5.1886 7.6617 7.6672 8.5672 8.6911 9.2389 9.4283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.5000-0.0262 0.0000 ( 12241 PWs) bands (ev): -68.2696 -68.2696 -32.5463 -32.5463 -32.4768 -32.4768 -32.3405 -32.3405 -6.8527 -6.8491 -6.0688 -6.0635 0.4681 0.4787 1.0627 1.0707 1.8666 1.8979 2.7279 2.7472 2.8258 2.8716 4.6259 4.6447 5.1842 5.1888 7.6619 7.6675 8.5673 8.6913 9.2386 9.4280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2273 0.4986 0.0000 ( 12240 PWs) bands (ev): -68.2692 -68.2692 -32.5503 -32.5503 -32.4850 -32.4850 -32.3388 -32.3388 -6.7443 -6.7417 -6.0388 -6.0351 0.4813 0.4915 0.8969 0.9047 1.8836 1.9120 2.5837 2.6045 2.8984 2.9349 4.5099 4.5216 5.3230 5.3331 7.3641 7.3659 8.8596 8.9480 9.4777 9.6510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.5455-0.0525 0.0000 ( 12240 PWs) bands (ev): -68.2692 -68.2692 -32.5503 -32.5502 -32.4851 -32.4851 -32.3388 -32.3388 -6.7446 -6.7420 -6.0385 -6.0348 0.4816 0.4919 0.8965 0.9043 1.8828 1.9112 2.5840 2.6048 2.8977 2.9342 4.5106 4.5223 5.3233 5.3334 7.3646 7.3664 8.8599 8.9484 9.4772 9.6508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2273 0.5511 0.0000 ( 12235 PWs) bands (ev): -68.2690 -68.2690 -32.5521 -32.5521 -32.4896 -32.4896 -32.3378 -32.3378 -6.6867 -6.6849 -6.0224 -6.0201 0.5000 0.5103 0.8113 0.8190 1.8552 1.8854 2.5309 2.5438 2.9465 2.9745 4.4361 4.4510 5.4387 5.4531 7.1552 7.1591 9.0800 9.1143 9.6526 9.7964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.5909-0.0787 0.0000 ( 12235 PWs) bands (ev): -68.2690 -68.2690 -32.5521 -32.5520 -32.4896 -32.4896 -32.3378 -32.3378 -6.6871 -6.6853 -6.0220 -6.0196 0.5005 0.5108 0.8107 0.8183 1.8545 1.8847 2.5308 2.5437 2.9457 2.9738 4.4369 4.4519 5.4390 5.4535 7.1560 7.1599 9.0807 9.1151 9.6529 9.7971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2727 0.4724 0.0000 ( 12247 PWs) bands (ev): -68.2692 -68.2692 -32.5465 -32.5465 -32.4895 -32.4894 -32.3387 -32.3387 -6.7403 -6.7377 -6.0358 -6.0321 0.5574 0.5655 0.8657 0.8741 1.9160 1.9263 2.4364 2.4637 2.9314 2.9702 4.5061 4.5078 5.3339 5.3380 7.3325 7.3344 8.8946 8.9954 9.4305 9.6162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2727 0.5249 0.0000 ( 12251 PWs) bands (ev): -68.2690 -68.2690 -32.5449 -32.5449 -32.4993 -32.4993 -32.3375 -32.3375 -6.6676 -6.6660 -6.0138 -6.0116 0.6607 0.6670 0.7417 0.7502 1.8737 1.8832 2.2663 2.2900 3.0224 3.0500 4.3970 4.4051 5.4978 5.5068 7.0354 7.0401 9.1956 9.2568 9.5880 9.7719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.5909-0.0262 0.0000 ( 12251 PWs) bands (ev): -68.2690 -68.2690 -32.5449 -32.5449 -32.4993 -32.4993 -32.3375 -32.3375 -6.6677 -6.6661 -6.0136 -6.0115 0.6609 0.6673 0.7415 0.7500 1.8734 1.8828 2.2663 2.2901 3.0221 3.0498 4.3973 4.4055 5.4979 5.5069 7.0357 7.0404 9.1959 9.2571 9.5881 9.7721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.6364-0.0525 0.0000 ( 12251 PWs) bands (ev): -68.2689 -68.2689 -32.5437 -32.5437 -32.5032 -32.5032 -32.3371 -32.3371 -6.6425 -6.6415 -6.0057 -6.0044 0.6991 0.7076 0.7117 0.7175 1.8237 1.8318 2.2368 2.2390 3.0603 3.0802 4.3539 4.3650 5.5794 5.5907 6.9072 6.9112 9.3380 9.3507 9.6531 9.8361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3182 0.5511 0.0000 ( 12255 PWs) bands (ev): -68.2688 -68.2688 -32.5386 -32.5386 -32.5101 -32.5101 -32.3368 -32.3368 -6.6271 -6.6265 -6.0000 -5.9992 0.6610 0.6698 0.8230 0.8243 1.7641 1.7739 2.1357 2.1463 3.1078 3.1197 4.3218 4.3265 5.6464 5.6557 6.8024 6.8053 9.4277 9.4500 9.6467 9.8465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7926 ev ! total energy = -407.76411515 Ry Harris-Foulkes estimate = -407.76411524 Ry estimated scf accuracy < 0.00000016 Ry The total energy is the sum of the following terms: one-electron contribution = -323.46500292 Ry hartree contribution = 173.60977715 Ry xc contribution = -107.78593214 Ry ewald contribution = -150.12295724 Ry convergence has been achieved in 8 iterations Writing output data file pwscf.save\ init_run : 95.25s CPU 35.44s WALL ( 1 calls) electrons : 1726.06s CPU 570.09s WALL ( 1 calls) Called by init_run: wfcinit : 90.11s CPU 32.37s WALL ( 1 calls) wfcinit:atom : 2.02s CPU 1.10s WALL ( 133 calls) wfcinit:wfcr : 73.02s CPU 24.05s WALL ( 133 calls) potinit : 0.72s CPU 0.20s WALL ( 1 calls) hinit0 : 3.30s CPU 2.40s WALL ( 1 calls) Called by electrons: c_bands : 1471.08s CPU 481.60s WALL ( 9 calls) sum_band : 245.73s CPU 84.20s WALL ( 9 calls) v_of_rho : 0.80s CPU 0.30s WALL ( 9 calls) v_h : 0.11s CPU 0.09s WALL ( 9 calls) v_xc : 0.69s CPU 0.21s WALL ( 9 calls) newd : 8.78s CPU 4.00s WALL ( 9 calls) mix_rho : 0.61s CPU 0.28s WALL ( 9 calls) Called by c_bands: init_us_2 : 21.08s CPU 5.86s WALL ( 2527 calls) cegterg : 1426.36s CPU 467.45s WALL ( 1197 calls) Called by sum_band: sum_band:bec : 0.69s CPU 0.44s WALL ( 1197 calls) addusdens : 10.72s CPU 4.99s WALL ( 9 calls) Called by *egterg: h_psi : 1097.58s CPU 367.49s WALL ( 4661 calls) s_psi : 96.77s CPU 26.95s WALL ( 4661 calls) g_psi : 3.55s CPU 1.28s WALL ( 3331 calls) cdiaghg : 20.28s CPU 7.07s WALL ( 4395 calls) cegterg:over : 100.77s CPU 27.51s WALL ( 3331 calls) cegterg:upda : 87.11s CPU 26.08s WALL ( 3331 calls) cegterg:last : 36.06s CPU 9.53s WALL ( 1197 calls) Called by h_psi: h_psi:pot : 1091.70s CPU 360.81s WALL ( 4661 calls) h_psi:calbec : 95.17s CPU 27.93s WALL ( 4661 calls) vloc_psi : 900.67s CPU 307.09s WALL ( 4661 calls) add_vuspsi : 95.84s CPU 25.78s WALL ( 4661 calls) General routines calbec : 127.72s CPU 37.03s WALL ( 5858 calls) fft : 0.27s CPU 0.11s WALL ( 53 calls) ffts : 0.12s CPU 0.02s WALL ( 18 calls) fftw : 764.30s CPU 275.89s WALL ( 245956 calls) interpolate : 0.22s CPU 0.10s WALL ( 9 calls) Parallel routines PWSCF : 30m25.80s CPU 10m13.57s WALL This run was terminated on: 16:32: 3 6Feb2023 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=