Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:51:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 31 10 1572 595 118 Max 61 32 12 1576 610 121 Sum 2161 1131 381 56683 21663 4265 bravais-lattice index = 14 lattice parameter (alat) = 13.3282 a.u. unit-cell volume = 567.7486 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.328156 celldm(2)= 1.000000 celldm(3)= 0.514252 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.884624 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.884624 0.466304 0.000000 ) a(3) = ( 0.000000 0.000000 0.514252 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.897096 -0.000000 ) b(2) = ( 0.000000 2.144522 -0.000000 ) b(3) = ( 0.000000 0.000000 1.944570 ) PseudoPot. # 1 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential B 3.00 10.81100 B( 1.00) C 4.00 12.01070 C( 1.00) Y 11.00 88.90590 Y( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 136 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022321 k( 2) = ( 0.0000000 0.0000000 0.2777958), wk = 0.0044643 k( 3) = ( 0.0000000 0.0000000 0.5555915), wk = 0.0044643 k( 4) = ( 0.0000000 0.0000000 0.8333873), wk = 0.0044643 k( 5) = ( 0.0000000 0.2680652 -0.0000000), wk = 0.0044643 k( 6) = ( 0.0000000 0.2680652 0.2777958), wk = 0.0089286 k( 7) = ( 0.0000000 0.2680652 0.5555915), wk = 0.0089286 k( 8) = ( 0.0000000 0.2680652 0.8333873), wk = 0.0089286 k( 9) = ( 0.0000000 0.5361304 -0.0000000), wk = 0.0044643 k( 10) = ( 0.0000000 0.5361304 0.2777958), wk = 0.0089286 k( 11) = ( 0.0000000 0.5361304 0.5555915), wk = 0.0089286 k( 12) = ( 0.0000000 0.5361304 0.8333873), wk = 0.0089286 k( 13) = ( 0.0000000 0.8041956 -0.0000000), wk = 0.0044643 k( 14) = ( 0.0000000 0.8041956 0.2777958), wk = 0.0089286 k( 15) = ( 0.0000000 0.8041956 0.5555915), wk = 0.0089286 k( 16) = ( 0.0000000 0.8041956 0.8333873), wk = 0.0089286 k( 17) = ( 0.0000000 -1.0722608 0.0000000), wk = 0.0022321 k( 18) = ( 0.0000000 -1.0722608 0.2777958), wk = 0.0044643 k( 19) = ( 0.0000000 -1.0722608 0.5555915), wk = 0.0044643 k( 20) = ( 0.0000000 -1.0722608 0.8333873), wk = 0.0044643 k( 21) = ( 0.1250000 0.2371370 -0.0000000), wk = 0.0044643 k( 22) = ( 0.1250000 0.2371370 0.2777958), wk = 0.0089286 k( 23) = ( 0.1250000 0.2371370 0.5555915), wk = 0.0089286 k( 24) = ( 0.1250000 0.2371370 0.8333873), wk = 0.0089286 k( 25) = ( 0.1250000 0.5052022 -0.0000000), wk = 0.0044643 k( 26) = ( 0.1250000 0.5052022 0.2777958), wk = 0.0089286 k( 27) = ( 0.1250000 0.5052022 0.5555915), wk = 0.0089286 k( 28) = ( 0.1250000 0.5052022 0.8333873), wk = 0.0089286 k( 29) = ( 0.1250000 0.7732674 -0.0000000), wk = 0.0044643 k( 30) = ( 0.1250000 0.7732674 0.2777958), wk = 0.0089286 k( 31) = ( 0.1250000 0.7732674 0.5555915), wk = 0.0089286 k( 32) = ( 0.1250000 0.7732674 0.8333873), wk = 0.0089286 k( 33) = ( 0.1250000 1.0413326 -0.0000000), wk = 0.0044643 k( 34) = ( 0.1250000 1.0413326 0.2777958), wk = 0.0089286 k( 35) = ( 0.1250000 1.0413326 0.5555915), wk = 0.0089286 k( 36) = ( 0.1250000 1.0413326 0.8333873), wk = 0.0089286 k( 37) = ( 0.1250000 -0.8351238 0.0000000), wk = 0.0044643 k( 38) = ( 0.1250000 -0.8351238 0.2777958), wk = 0.0089286 k( 39) = ( 0.1250000 -0.8351238 0.5555915), wk = 0.0089286 k( 40) = ( 0.1250000 -0.8351238 0.8333873), wk = 0.0089286 k( 41) = ( 0.1250000 -0.5670586 0.0000000), wk = 0.0044643 k( 42) = ( 0.1250000 -0.5670586 0.2777958), wk = 0.0089286 k( 43) = ( 0.1250000 -0.5670586 0.5555915), wk = 0.0089286 k( 44) = ( 0.1250000 -0.5670586 0.8333873), wk = 0.0089286 k( 45) = ( 0.1250000 -0.2989934 0.0000000), wk = 0.0044643 k( 46) = ( 0.1250000 -0.2989934 0.2777958), wk = 0.0089286 k( 47) = ( 0.1250000 -0.2989934 0.5555915), wk = 0.0089286 k( 48) = ( 0.1250000 -0.2989934 0.8333873), wk = 0.0089286 k( 49) = ( 0.1250000 -0.0309282 0.0000000), wk = 0.0044643 k( 50) = ( 0.1250000 -0.0309282 0.2777958), wk = 0.0089286 k( 51) = ( 0.1250000 -0.0309282 0.5555915), wk = 0.0089286 k( 52) = ( 0.1250000 -0.0309282 0.8333873), wk = 0.0089286 k( 53) = ( 0.2500000 0.4742740 -0.0000000), wk = 0.0044643 k( 54) = ( 0.2500000 0.4742740 0.2777958), wk = 0.0089286 k( 55) = ( 0.2500000 0.4742740 0.5555915), wk = 0.0089286 k( 56) = ( 0.2500000 0.4742740 0.8333873), wk = 0.0089286 k( 57) = ( 0.2500000 0.7423392 -0.0000000), wk = 0.0044643 k( 58) = ( 0.2500000 0.7423392 0.2777958), wk = 0.0089286 k( 59) = ( 0.2500000 0.7423392 0.5555915), wk = 0.0089286 k( 60) = ( 0.2500000 0.7423392 0.8333873), wk = 0.0089286 k( 61) = ( 0.2500000 1.0104044 -0.0000000), wk = 0.0044643 k( 62) = ( 0.2500000 1.0104044 0.2777958), wk = 0.0089286 k( 63) = ( 0.2500000 1.0104044 0.5555915), wk = 0.0089286 k( 64) = ( 0.2500000 1.0104044 0.8333873), wk = 0.0089286 k( 65) = ( 0.2500000 1.2784696 -0.0000000), wk = 0.0044643 k( 66) = ( 0.2500000 1.2784696 0.2777958), wk = 0.0089286 k( 67) = ( 0.2500000 1.2784696 0.5555915), wk = 0.0089286 k( 68) = ( 0.2500000 1.2784696 0.8333873), wk = 0.0089286 k( 69) = ( 0.2500000 -0.5979868 0.0000000), wk = 0.0044643 k( 70) = ( 0.2500000 -0.5979868 0.2777958), wk = 0.0089286 k( 71) = ( 0.2500000 -0.5979868 0.5555915), wk = 0.0089286 k( 72) = ( 0.2500000 -0.5979868 0.8333873), wk = 0.0089286 k( 73) = ( 0.2500000 -0.3299216 0.0000000), wk = 0.0044643 k( 74) = ( 0.2500000 -0.3299216 0.2777958), wk = 0.0089286 k( 75) = ( 0.2500000 -0.3299216 0.5555915), wk = 0.0089286 k( 76) = ( 0.2500000 -0.3299216 0.8333873), wk = 0.0089286 k( 77) = ( 0.2500000 -0.0618564 0.0000000), wk = 0.0044643 k( 78) = ( 0.2500000 -0.0618564 0.2777958), wk = 0.0089286 k( 79) = ( 0.2500000 -0.0618564 0.5555915), wk = 0.0089286 k( 80) = ( 0.2500000 -0.0618564 0.8333873), wk = 0.0089286 k( 81) = ( 0.2500000 0.2062088 -0.0000000), wk = 0.0044643 k( 82) = ( 0.2500000 0.2062088 0.2777958), wk = 0.0089286 k( 83) = ( 0.2500000 0.2062088 0.5555915), wk = 0.0089286 k( 84) = ( 0.2500000 0.2062088 0.8333873), wk = 0.0089286 k( 85) = ( 0.3750000 0.7114110 -0.0000000), wk = 0.0044643 k( 86) = ( 0.3750000 0.7114110 0.2777958), wk = 0.0089286 k( 87) = ( 0.3750000 0.7114110 0.5555915), wk = 0.0089286 k( 88) = ( 0.3750000 0.7114110 0.8333873), wk = 0.0089286 k( 89) = ( 0.3750000 0.9794762 -0.0000000), wk = 0.0044643 k( 90) = ( 0.3750000 0.9794762 0.2777958), wk = 0.0089286 k( 91) = ( 0.3750000 0.9794762 0.5555915), wk = 0.0089286 k( 92) = ( 0.3750000 0.9794762 0.8333873), wk = 0.0089286 k( 93) = ( 0.3750000 1.2475414 -0.0000000), wk = 0.0044643 k( 94) = ( 0.3750000 1.2475414 0.2777958), wk = 0.0089286 k( 95) = ( 0.3750000 1.2475414 0.5555915), wk = 0.0089286 k( 96) = ( 0.3750000 1.2475414 0.8333873), wk = 0.0089286 k( 97) = ( 0.3750000 1.5156066 -0.0000000), wk = 0.0044643 k( 98) = ( 0.3750000 1.5156066 0.2777958), wk = 0.0089286 k( 99) = ( 0.3750000 1.5156066 0.5555915), wk = 0.0089286 k( 100) = ( 0.3750000 1.5156066 0.8333873), wk = 0.0089286 k( 101) = ( 0.3750000 -0.3608498 0.0000000), wk = 0.0044643 k( 102) = ( 0.3750000 -0.3608498 0.2777958), wk = 0.0089286 k( 103) = ( 0.3750000 -0.3608498 0.5555915), wk = 0.0089286 k( 104) = ( 0.3750000 -0.3608498 0.8333873), wk = 0.0089286 k( 105) = ( 0.3750000 -0.0927846 -0.0000000), wk = 0.0044643 k( 106) = ( 0.3750000 -0.0927846 0.2777958), wk = 0.0089286 k( 107) = ( 0.3750000 -0.0927846 0.5555915), wk = 0.0089286 k( 108) = ( 0.3750000 -0.0927846 0.8333873), wk = 0.0089286 k( 109) = ( 0.3750000 0.1752806 -0.0000000), wk = 0.0044643 k( 110) = ( 0.3750000 0.1752806 0.2777958), wk = 0.0089286 k( 111) = ( 0.3750000 0.1752806 0.5555915), wk = 0.0089286 k( 112) = ( 0.3750000 0.1752806 0.8333873), wk = 0.0089286 k( 113) = ( 0.3750000 0.4433458 -0.0000000), wk = 0.0044643 k( 114) = ( 0.3750000 0.4433458 0.2777958), wk = 0.0089286 k( 115) = ( 0.3750000 0.4433458 0.5555915), wk = 0.0089286 k( 116) = ( 0.3750000 0.4433458 0.8333873), wk = 0.0089286 k( 117) = ( -0.5000000 -0.9485479 0.0000000), wk = 0.0022321 k( 118) = ( -0.5000000 -0.9485479 0.2777958), wk = 0.0044643 k( 119) = ( -0.5000000 -0.9485479 0.5555915), wk = 0.0044643 k( 120) = ( -0.5000000 -0.9485479 0.8333873), wk = 0.0044643 k( 121) = ( -0.5000000 -0.6804827 0.0000000), wk = 0.0044643 k( 122) = ( -0.5000000 -0.6804827 0.2777958), wk = 0.0089286 k( 123) = ( -0.5000000 -0.6804827 0.5555915), wk = 0.0089286 k( 124) = ( -0.5000000 -0.6804827 0.8333873), wk = 0.0089286 k( 125) = ( -0.5000000 -0.4124175 0.0000000), wk = 0.0044643 k( 126) = ( -0.5000000 -0.4124175 0.2777958), wk = 0.0089286 k( 127) = ( -0.5000000 -0.4124175 0.5555915), wk = 0.0089286 k( 128) = ( -0.5000000 -0.4124175 0.8333873), wk = 0.0089286 k( 129) = ( -0.5000000 -0.1443524 0.0000000), wk = 0.0044643 k( 130) = ( -0.5000000 -0.1443524 0.2777958), wk = 0.0089286 k( 131) = ( -0.5000000 -0.1443524 0.5555915), wk = 0.0089286 k( 132) = ( -0.5000000 -0.1443524 0.8333873), wk = 0.0089286 k( 133) = ( -0.5000000 -2.0208087 0.0000000), wk = 0.0022321 k( 134) = ( -0.5000000 -2.0208087 0.2777958), wk = 0.0044643 k( 135) = ( -0.5000000 -2.0208087 0.5555915), wk = 0.0044643 k( 136) = ( -0.5000000 -2.0208087 0.8333873), wk = 0.0044643 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0022321 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0044643 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0044643 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0044643 k( 5) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0044643 k( 6) = ( 0.0000000 0.1250000 0.1428571), wk = 0.0089286 k( 7) = ( 0.0000000 0.1250000 0.2857143), wk = 0.0089286 k( 8) = ( 0.0000000 0.1250000 0.4285714), wk = 0.0089286 k( 9) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0044643 k( 10) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0089286 k( 11) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0089286 k( 12) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0089286 k( 13) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0044643 k( 14) = ( 0.0000000 0.3750000 0.1428571), wk = 0.0089286 k( 15) = ( 0.0000000 0.3750000 0.2857143), wk = 0.0089286 k( 16) = ( 0.0000000 0.3750000 0.4285714), wk = 0.0089286 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0022321 k( 18) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0044643 k( 19) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0044643 k( 20) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0044643 k( 21) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0044643 k( 22) = ( 0.1250000 -0.0000000 0.1428571), wk = 0.0089286 k( 23) = ( 0.1250000 -0.0000000 0.2857143), wk = 0.0089286 k( 24) = ( 0.1250000 -0.0000000 0.4285714), wk = 0.0089286 k( 25) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0044643 k( 26) = ( 0.1250000 0.1250000 0.1428571), wk = 0.0089286 k( 27) = ( 0.1250000 0.1250000 0.2857143), wk = 0.0089286 k( 28) = ( 0.1250000 0.1250000 0.4285714), wk = 0.0089286 k( 29) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0044643 k( 30) = ( 0.1250000 0.2500000 0.1428571), wk = 0.0089286 k( 31) = ( 0.1250000 0.2500000 0.2857143), wk = 0.0089286 k( 32) = ( 0.1250000 0.2500000 0.4285714), wk = 0.0089286 k( 33) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0044643 k( 34) = ( 0.1250000 0.3750000 0.1428571), wk = 0.0089286 k( 35) = ( 0.1250000 0.3750000 0.2857143), wk = 0.0089286 k( 36) = ( 0.1250000 0.3750000 0.4285714), wk = 0.0089286 k( 37) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0044643 k( 38) = ( 0.1250000 -0.5000000 0.1428571), wk = 0.0089286 k( 39) = ( 0.1250000 -0.5000000 0.2857143), wk = 0.0089286 k( 40) = ( 0.1250000 -0.5000000 0.4285714), wk = 0.0089286 k( 41) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0044643 k( 42) = ( 0.1250000 -0.3750000 0.1428571), wk = 0.0089286 k( 43) = ( 0.1250000 -0.3750000 0.2857143), wk = 0.0089286 k( 44) = ( 0.1250000 -0.3750000 0.4285714), wk = 0.0089286 k( 45) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0044643 k( 46) = ( 0.1250000 -0.2500000 0.1428571), wk = 0.0089286 k( 47) = ( 0.1250000 -0.2500000 0.2857143), wk = 0.0089286 k( 48) = ( 0.1250000 -0.2500000 0.4285714), wk = 0.0089286 k( 49) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0044643 k( 50) = ( 0.1250000 -0.1250000 0.1428571), wk = 0.0089286 k( 51) = ( 0.1250000 -0.1250000 0.2857143), wk = 0.0089286 k( 52) = ( 0.1250000 -0.1250000 0.4285714), wk = 0.0089286 k( 53) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0044643 k( 54) = ( 0.2500000 -0.0000000 0.1428571), wk = 0.0089286 k( 55) = ( 0.2500000 -0.0000000 0.2857143), wk = 0.0089286 k( 56) = ( 0.2500000 -0.0000000 0.4285714), wk = 0.0089286 k( 57) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0044643 k( 58) = ( 0.2500000 0.1250000 0.1428571), wk = 0.0089286 k( 59) = ( 0.2500000 0.1250000 0.2857143), wk = 0.0089286 k( 60) = ( 0.2500000 0.1250000 0.4285714), wk = 0.0089286 k( 61) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0044643 k( 62) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0089286 k( 63) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0089286 k( 64) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0089286 k( 65) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0044643 k( 66) = ( 0.2500000 0.3750000 0.1428571), wk = 0.0089286 k( 67) = ( 0.2500000 0.3750000 0.2857143), wk = 0.0089286 k( 68) = ( 0.2500000 0.3750000 0.4285714), wk = 0.0089286 k( 69) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0044643 k( 70) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0089286 k( 71) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0089286 k( 72) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0089286 k( 73) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0044643 k( 74) = ( 0.2500000 -0.3750000 0.1428571), wk = 0.0089286 k( 75) = ( 0.2500000 -0.3750000 0.2857143), wk = 0.0089286 k( 76) = ( 0.2500000 -0.3750000 0.4285714), wk = 0.0089286 k( 77) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0044643 k( 78) = ( 0.2500000 -0.2500000 0.1428571), wk = 0.0089286 k( 79) = ( 0.2500000 -0.2500000 0.2857143), wk = 0.0089286 k( 80) = ( 0.2500000 -0.2500000 0.4285714), wk = 0.0089286 k( 81) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0044643 k( 82) = ( 0.2500000 -0.1250000 0.1428571), wk = 0.0089286 k( 83) = ( 0.2500000 -0.1250000 0.2857143), wk = 0.0089286 k( 84) = ( 0.2500000 -0.1250000 0.4285714), wk = 0.0089286 k( 85) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0044643 k( 86) = ( 0.3750000 -0.0000000 0.1428571), wk = 0.0089286 k( 87) = ( 0.3750000 -0.0000000 0.2857143), wk = 0.0089286 k( 88) = ( 0.3750000 -0.0000000 0.4285714), wk = 0.0089286 k( 89) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0044643 k( 90) = ( 0.3750000 0.1250000 0.1428571), wk = 0.0089286 k( 91) = ( 0.3750000 0.1250000 0.2857143), wk = 0.0089286 k( 92) = ( 0.3750000 0.1250000 0.4285714), wk = 0.0089286 k( 93) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0044643 k( 94) = ( 0.3750000 0.2500000 0.1428571), wk = 0.0089286 k( 95) = ( 0.3750000 0.2500000 0.2857143), wk = 0.0089286 k( 96) = ( 0.3750000 0.2500000 0.4285714), wk = 0.0089286 k( 97) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0044643 k( 98) = ( 0.3750000 0.3750000 0.1428571), wk = 0.0089286 k( 99) = ( 0.3750000 0.3750000 0.2857143), wk = 0.0089286 k( 100) = ( 0.3750000 0.3750000 0.4285714), wk = 0.0089286 k( 101) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0044643 k( 102) = ( 0.3750000 -0.5000000 0.1428571), wk = 0.0089286 k( 103) = ( 0.3750000 -0.5000000 0.2857143), wk = 0.0089286 k( 104) = ( 0.3750000 -0.5000000 0.4285714), wk = 0.0089286 k( 105) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0044643 k( 106) = ( 0.3750000 -0.3750000 0.1428571), wk = 0.0089286 k( 107) = ( 0.3750000 -0.3750000 0.2857143), wk = 0.0089286 k( 108) = ( 0.3750000 -0.3750000 0.4285714), wk = 0.0089286 k( 109) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0044643 k( 110) = ( 0.3750000 -0.2500000 0.1428571), wk = 0.0089286 k( 111) = ( 0.3750000 -0.2500000 0.2857143), wk = 0.0089286 k( 112) = ( 0.3750000 -0.2500000 0.4285714), wk = 0.0089286 k( 113) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0044643 k( 114) = ( 0.3750000 -0.1250000 0.1428571), wk = 0.0089286 k( 115) = ( 0.3750000 -0.1250000 0.2857143), wk = 0.0089286 k( 116) = ( 0.3750000 -0.1250000 0.4285714), wk = 0.0089286 k( 117) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0022321 k( 118) = ( -0.5000000 0.0000000 0.1428571), wk = 0.0044643 k( 119) = ( -0.5000000 0.0000000 0.2857143), wk = 0.0044643 k( 120) = ( -0.5000000 0.0000000 0.4285714), wk = 0.0044643 k( 121) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0044643 k( 122) = ( -0.5000000 0.1250000 0.1428571), wk = 0.0089286 k( 123) = ( -0.5000000 0.1250000 0.2857143), wk = 0.0089286 k( 124) = ( -0.5000000 0.1250000 0.4285714), wk = 0.0089286 k( 125) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0044643 k( 126) = ( -0.5000000 0.2500000 0.1428571), wk = 0.0089286 k( 127) = ( -0.5000000 0.2500000 0.2857143), wk = 0.0089286 k( 128) = ( -0.5000000 0.2500000 0.4285714), wk = 0.0089286 k( 129) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0044643 k( 130) = ( -0.5000000 0.3750000 0.1428571), wk = 0.0089286 k( 131) = ( -0.5000000 0.3750000 0.2857143), wk = 0.0089286 k( 132) = ( -0.5000000 0.3750000 0.4285714), wk = 0.0089286 k( 133) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0022321 k( 134) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0044643 k( 135) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0044643 k( 136) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0044643 Dense grid: 56683 G-vectors FFT dimensions: ( 80, 80, 40) Smooth grid: 21663 G-vectors FFT dimensions: ( 60, 60, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 162, 44) NL pseudopotentials 0.15 Mb ( 81, 124) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.01 Mb ( 1576) G-vector shells 0.01 Mb ( 818) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 162, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.17 Mb ( 124, 2, 44) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 35.99122, renormalised to 36.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 53.0 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 18.4 secs total energy = -203.98915866 Ry Harris-Foulkes estimate = -204.62766051 Ry estimated scf accuracy < 0.87020218 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-03, avg # of iterations = 4.1 total cpu time spent up to now is 33.7 secs total energy = -203.95007887 Ry Harris-Foulkes estimate = -204.83729395 Ry estimated scf accuracy < 2.20602254 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-03, avg # of iterations = 3.1 total cpu time spent up to now is 46.7 secs total energy = -204.31351986 Ry Harris-Foulkes estimate = -204.47288045 Ry estimated scf accuracy < 0.56584826 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 2.2 total cpu time spent up to now is 57.4 secs total energy = -204.39566878 Ry Harris-Foulkes estimate = -204.39956512 Ry estimated scf accuracy < 0.01412171 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-05, avg # of iterations = 4.1 total cpu time spent up to now is 71.3 secs total energy = -204.39817433 Ry Harris-Foulkes estimate = -204.39844793 Ry estimated scf accuracy < 0.00147366 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-06, avg # of iterations = 4.2 total cpu time spent up to now is 84.5 secs total energy = -204.39844822 Ry Harris-Foulkes estimate = -204.39848897 Ry estimated scf accuracy < 0.00015146 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-07, avg # of iterations = 2.1 total cpu time spent up to now is 94.3 secs total energy = -204.39846204 Ry Harris-Foulkes estimate = -204.39846629 Ry estimated scf accuracy < 0.00001263 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-08, avg # of iterations = 3.0 total cpu time spent up to now is 106.0 secs total energy = -204.39846500 Ry Harris-Foulkes estimate = -204.39846509 Ry estimated scf accuracy < 0.00000041 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 2.8 total cpu time spent up to now is 118.2 secs total energy = -204.39846506 Ry Harris-Foulkes estimate = -204.39846508 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-10, avg # of iterations = 2.1 total cpu time spent up to now is 129.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2699 PWs) bands (ev): -31.3712 -31.3712 -31.3366 -31.3366 -12.4335 -12.4335 -12.2695 -12.2695 -11.1139 -11.1139 -10.8899 -10.8899 -10.7731 -10.7731 -10.7532 -10.7532 -1.8403 -1.8403 -0.7042 -0.7042 2.8322 2.8322 6.7743 6.7743 8.1303 8.1303 8.3202 8.3202 8.8979 8.8979 9.9977 9.9977 10.0414 10.0414 10.1436 10.1436 10.1756 10.1756 10.1923 10.1923 11.5283 11.5283 13.3799 13.3799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9975 0.9975 0.1774 0.1774 0.0202 0.0202 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2778 ( 2693 PWs) bands (ev): -31.3667 -31.3667 -31.3322 -31.3322 -12.4436 -12.4436 -12.2943 -12.2943 -11.1348 -11.1348 -10.9391 -10.9391 -10.8034 -10.8034 -10.7583 -10.7583 -1.6054 -1.6054 -0.4983 -0.4983 2.7529 2.7529 6.7818 6.7818 7.6273 7.6273 7.9387 7.9387 8.7169 8.7169 9.0802 9.0802 9.6864 9.6864 9.7604 9.7604 10.9915 10.9915 11.1513 11.1513 11.4312 11.4312 13.1797 13.1797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5556 ( 2712 PWs) bands (ev): -31.3564 -31.3564 -31.3223 -31.3223 -12.4725 -12.4725 -12.3591 -12.3591 -11.2000 -11.2000 -11.0515 -11.0515 -10.8388 -10.8388 -10.7498 -10.7498 -1.0389 -1.0389 -0.0081 -0.0081 2.5731 2.5731 6.0406 6.0406 7.3931 7.3931 7.5084 7.5084 7.6870 7.6870 8.6639 8.6639 9.0731 9.0731 9.4236 9.4236 11.5795 11.5795 11.9788 11.9788 12.3391 12.3391 12.9100 12.9100 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8334 ( 2702 PWs) bands (ev): -31.3481 -31.3481 -31.3144 -31.3144 -12.5025 -12.5025 -12.4202 -12.4202 -11.2603 -11.2603 -11.1302 -11.1302 -10.8448 -10.8448 -10.7375 -10.7375 -0.5191 -0.5191 0.4277 0.4277 2.4283 2.4283 5.1882 5.1882 6.8671 6.8671 7.1808 7.1808 7.6595 7.6595 8.4712 8.4712 8.6258 8.6258 9.2531 9.2531 11.9645 11.9645 12.0277 12.0277 13.0494 13.0494 14.1301 14.1303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2681-0.0000 ( 2695 PWs) bands (ev): -31.3628 -31.3628 -31.3306 -31.3306 -12.4402 -12.4402 -12.2938 -12.2938 -11.1243 -11.1243 -10.8928 -10.8928 -10.8281 -10.8281 -10.8120 -10.8120 -1.6359 -1.6359 -0.5460 -0.5460 2.8953 2.8953 6.7118 6.7118 7.1611 7.1611 8.1894 8.1894 8.9387 8.9387 9.3491 9.3491 9.4974 9.4974 10.0403 10.0403 10.8459 10.8459 10.9874 10.9874 11.1471 11.1471 13.1147 13.1147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2681 0.2778 ( 2699 PWs) bands (ev): -31.3583 -31.3583 -31.3263 -31.3263 -12.4494 -12.4494 -12.3152 -12.3152 -11.1348 -11.1348 -10.9357 -10.9357 -10.8586 -10.8586 -10.8276 -10.8276 -1.4355 -1.4355 -0.3823 -0.3823 2.8327 2.8327 6.6857 6.6857 7.1036 7.1036 7.6104 7.6104 8.6480 8.6480 9.0215 9.0215 9.2666 9.2666 9.7564 9.7564 10.9722 10.9722 11.6068 11.6068 11.7409 11.7409 13.1416 13.1416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2681 0.5556 ( 2708 PWs) bands (ev): -31.3481 -31.3481 -31.3165 -31.3165 -12.4759 -12.4759 -12.3719 -12.3719 -11.1834 -11.1834 -11.0490 -11.0490 -10.9025 -10.9025 -10.8157 -10.8157 -0.9660 -0.9660 -0.0110 -0.0110 2.6875 2.6875 6.1053 6.1053 6.9215 6.9215 7.3039 7.3039 7.8522 7.8522 8.7548 8.7548 9.0372 9.0372 9.3669 9.3669 10.8519 10.8519 12.3938 12.3938 12.8583 12.8583 13.2830 13.2830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2681 0.8334 ( 2706 PWs) bands (ev): -31.3400 -31.3400 -31.3086 -31.3086 -12.5034 -12.5034 -12.4260 -12.4260 -11.2384 -11.2384 -11.1291 -11.1291 -10.9095 -10.9095 -10.8000 -10.8000 -0.5589 -0.5589 0.2926 0.2926 2.5673 2.5673 5.4555 5.4555 6.8596 6.8596 7.1893 7.1893 7.3721 7.3721 8.5701 8.5701 8.9480 8.9480 9.1618 9.1618 11.0853 11.0853 11.9408 11.9408 12.5456 12.5456 14.3446 14.3447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5361-0.0000 ( 2699 PWs) bands (ev): -31.3419 -31.3419 -31.3168 -31.3168 -12.4670 -12.4670 -12.3654 -12.3654 -11.1797 -11.1797 -11.0154 -11.0154 -10.8759 -10.8759 -10.8479 -10.8479 -1.0949 -1.0949 -0.1569 -0.1569 3.0563 3.0563 5.5764 5.5764 6.6711 6.6711 7.8005 7.8005 8.1937 8.1937 8.5607 8.5607 9.0056 9.0056 10.3547 10.3547 10.3790 10.3790 11.3331 11.3331 12.6303 12.6303 13.4506 13.4507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5361 0.2778 ( 2696 PWs) bands (ev): -31.3375 -31.3375 -31.3126 -31.3126 -12.4732 -12.4732 -12.3785 -12.3785 -11.1696 -11.1696 -11.0148 -11.0148 -10.9312 -10.9312 -10.8911 -10.8911 -0.9961 -0.9961 -0.1147 -0.1147 3.0388 3.0388 5.6450 5.6450 6.5664 6.5664 7.5201 7.5201 8.2113 8.2113 8.4555 8.4555 9.1925 9.1925 9.7871 9.7871 10.3118 10.3118 11.9685 11.9685 13.0677 13.0677 13.6129 13.6129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5361 0.5556 ( 2699 PWs) bands (ev): -31.3276 -31.3276 -31.3030 -31.3030 -12.4923 -12.4923 -12.4150 -12.4150 -11.1636 -11.1636 -11.0595 -11.0595 -11.0274 -11.0274 -10.9290 -10.9290 -0.7975 -0.7975 -0.0522 -0.0522 2.9994 2.9994 5.8647 5.8647 6.3323 6.3323 7.2735 7.2735 7.9628 7.9628 8.5289 8.5289 9.2338 9.2338 9.3856 9.3856 10.0908 10.0908 11.8261 11.8261 12.8487 12.8487 14.2453 14.2453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9128 0.9128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5361 0.8334 ( 2697 PWs) bands (ev): -31.3196 -31.3196 -31.2952 -31.2952 -12.5130 -12.5130 -12.4519 -12.4519 -11.1939 -11.1939 -11.1339 -11.1339 -11.0454 -11.0454 -10.9200 -10.9200 -0.6637 -0.6637 -0.0327 -0.0327 2.9678 2.9678 6.1107 6.1107 6.2735 6.2735 7.1134 7.1134 7.7500 7.7500 8.6140 8.6140 8.9754 8.9754 9.4023 9.4023 10.1468 10.1468 10.8356 10.8356 12.6655 12.6655 14.7193 14.7195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1458 0.1458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8042-0.0000 ( 2694 PWs) bands (ev): -31.3192 -31.3192 -31.3045 -31.3045 -12.5088 -12.5088 -12.4587 -12.4587 -11.2470 -11.2470 -11.1611 -11.1611 -10.8694 -10.8694 -10.8392 -10.8392 -0.4120 -0.4120 0.2298 0.2298 3.2401 3.2401 4.3290 4.3290 6.3543 6.3543 7.4233 7.4233 7.4419 7.4419 7.8178 7.8178 8.8503 8.8503 9.9126 9.9126 11.1865 11.1865 11.5059 11.5059 13.5907 13.5907 13.8396 13.8396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8042 0.2778 ( 2696 PWs) bands (ev): -31.3150 -31.3150 -31.3003 -31.3003 -12.5112 -12.5112 -12.4631 -12.4631 -11.2334 -11.2334 -11.1562 -11.1562 -10.9221 -10.9221 -10.8842 -10.8842 -0.4691 -0.4691 0.1128 0.1128 3.3004 3.3004 4.4967 4.4967 6.3786 6.3786 7.3736 7.3736 7.7412 7.7412 7.9184 7.9184 9.0204 9.0204 9.6215 9.6215 10.4099 10.4099 11.9506 11.9506 12.7403 12.7403 14.4796 14.4796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.8042 0.5556 ( 2703 PWs) bands (ev): -31.3054 -31.3054 -31.2909 -31.2909 -12.5208 -12.5208 -12.4790 -12.4790 -11.2086 -11.2086 -11.1591 -11.1591 -11.0256 -11.0256 -10.9594 -10.9594 -0.6252 -0.6252 -0.1535 -0.1535 3.4579 3.4579 4.9343 4.9343 6.5678 6.5678 7.4416 7.4416 7.9671 7.9671 8.1804 8.1804 9.1826 9.1826 9.4147 9.4147 9.7318 9.7318 10.9322 10.9322 12.9406 12.9406 15.0558 15.0558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8042 0.8334 ( 2706 PWs) bands (ev): -31.2977 -31.2977 -31.2833 -31.2833 -12.5334 -12.5334 -12.4983 -12.4983 -11.2108 -11.2108 -11.1777 -11.1777 -11.0834 -11.0834 -10.9849 -10.9849 -0.7707 -0.7707 -0.3657 -0.3657 3.5963 3.5963 5.3625 5.3625 6.9102 6.9102 7.2623 7.2623 8.1548 8.1548 8.3950 8.3950 8.8563 8.8563 9.4075 9.4075 9.7460 9.7460 10.1353 10.1353 13.1540 13.1540 14.8561 14.8561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2846 0.2846 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0723 0.0000 ( 2692 PWs) bands (ev): -31.3080 -31.3080 -31.3012 -31.3012 -12.5257 -12.5257 -12.5090 -12.5090 -11.2610 -11.2610 -11.2254 -11.2254 -10.8574 -10.8574 -10.8368 -10.8368 -0.0019 -0.0019 0.3375 0.3375 3.3970 3.3970 3.7118 3.7118 6.1997 6.1997 7.1337 7.1337 7.2962 7.2962 7.5257 7.5257 8.7925 8.7925 9.7688 9.7688 11.7187 11.7187 12.2959 12.2959 12.4580 12.4580 13.1665 13.1665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0723 0.2778 ( 2704 PWs) bands (ev): -31.3039 -31.3039 -31.2970 -31.2970 -12.5268 -12.5268 -12.5093 -12.5093 -11.2492 -11.2492 -11.2185 -11.2185 -10.9079 -10.9079 -10.8811 -10.8811 -0.1738 -0.1738 0.1547 0.1547 3.5556 3.5556 3.8877 3.8877 6.3528 6.3528 7.3162 7.3162 7.4836 7.4836 7.7128 7.7128 8.8664 8.8664 9.5403 9.5403 10.9335 10.9335 11.3383 11.3383 12.7766 12.7766 14.7257 14.7260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-1.0723 0.5556 ( 2700 PWs) bands (ev): -31.2944 -31.2944 -31.2876 -31.2876 -12.5331 -12.5331 -12.5155 -12.5155 -11.2282 -11.2282 -11.2133 -11.2133 -11.0037 -11.0037 -10.9628 -10.9628 -0.5368 -0.5368 -0.2284 -0.2284 3.9287 3.9287 4.2867 4.2867 6.7391 6.7391 7.7296 7.7296 7.8154 7.8154 7.9893 7.9893 9.0891 9.0891 9.3140 9.3140 9.5529 9.5529 10.7482 10.7482 13.1033 13.1033 14.7189 14.7189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-1.0723 0.8334 ( 2700 PWs) bands (ev): -31.2868 -31.2868 -31.2801 -31.2801 -12.5426 -12.5426 -12.5271 -12.5271 -11.2262 -11.2262 -11.2250 -11.2250 -11.0559 -11.0559 -11.0014 -11.0014 -0.8084 -0.8084 -0.5126 -0.5126 4.2603 4.2603 4.6060 4.6060 7.1178 7.1178 7.9106 7.9106 7.9524 7.9524 8.1662 8.1662 8.6390 8.6390 9.4156 9.4156 9.5926 9.5926 10.1276 10.1276 13.4330 13.4330 15.2372 15.2398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4112 0.4112 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2371-0.0000 ( 2695 PWs) bands (ev): -31.3628 -31.3628 -31.3306 -31.3306 -12.4402 -12.4402 -12.2938 -12.2938 -11.1243 -11.1243 -10.8928 -10.8928 -10.8281 -10.8281 -10.8120 -10.8120 -1.6359 -1.6359 -0.5460 -0.5460 2.8953 2.8953 6.7118 6.7118 7.1611 7.1611 8.1894 8.1894 8.9387 8.9387 9.3491 9.3491 9.4974 9.4974 10.0403 10.0403 10.8459 10.8459 10.9874 10.9874 11.1471 11.1471 13.1147 13.1147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2371 0.2778 ( 2699 PWs) bands (ev): -31.3583 -31.3583 -31.3263 -31.3263 -12.4494 -12.4494 -12.3152 -12.3152 -11.1348 -11.1348 -10.9357 -10.9357 -10.8586 -10.8586 -10.8276 -10.8276 -1.4355 -1.4355 -0.3823 -0.3823 2.8327 2.8327 6.6857 6.6857 7.1036 7.1036 7.6104 7.6104 8.6480 8.6480 9.0215 9.0215 9.2666 9.2666 9.7564 9.7564 10.9722 10.9722 11.6068 11.6068 11.7409 11.7409 13.1416 13.1416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2371 0.5556 ( 2708 PWs) bands (ev): -31.3481 -31.3481 -31.3165 -31.3165 -12.4759 -12.4759 -12.3719 -12.3719 -11.1834 -11.1834 -11.0490 -11.0490 -10.9025 -10.9025 -10.8157 -10.8157 -0.9660 -0.9660 -0.0110 -0.0110 2.6875 2.6875 6.1053 6.1053 6.9215 6.9215 7.3039 7.3039 7.8522 7.8522 8.7548 8.7548 9.0372 9.0372 9.3669 9.3669 10.8519 10.8519 12.3938 12.3938 12.8583 12.8583 13.2830 13.2830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2371 0.8334 ( 2706 PWs) bands (ev): -31.3400 -31.3400 -31.3086 -31.3086 -12.5034 -12.5034 -12.4260 -12.4260 -11.2384 -11.2384 -11.1291 -11.1291 -10.9095 -10.9095 -10.8000 -10.8000 -0.5589 -0.5589 0.2926 0.2926 2.5673 2.5673 5.4555 5.4555 6.8596 6.8596 7.1893 7.1893 7.3721 7.3721 8.5701 8.5701 8.9480 8.9480 9.1618 9.1618 11.0853 11.0853 11.9408 11.9408 12.5456 12.5456 14.3446 14.3450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 2691 PWs) bands (ev): -31.3426 -31.3426 -31.3160 -31.3160 -12.4706 -12.4706 -12.3626 -12.3626 -11.1848 -11.1848 -11.0113 -11.0113 -10.8766 -10.8766 -10.8446 -10.8446 -1.1210 -1.1210 -0.1071 -0.1071 2.9776 2.9776 5.6526 5.6526 6.7116 6.7116 7.7858 7.7858 8.5045 8.5045 8.5279 8.5279 8.6117 8.6117 10.2951 10.2951 10.5168 10.5168 11.1790 11.1790 12.6669 12.6669 13.4014 13.4015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.2778 ( 2689 PWs) bands (ev): -31.3382 -31.3382 -31.3118 -31.3118 -12.4767 -12.4767 -12.3758 -12.3758 -11.1748 -11.1748 -11.0115 -11.0115 -10.9322 -10.9322 -10.8867 -10.8867 -1.0210 -1.0210 -0.0666 -0.0666 2.9613 2.9613 5.7268 5.7268 6.5480 6.5480 7.6339 7.6339 8.2106 8.2106 8.6033 8.6033 8.8464 8.8464 9.7599 9.7599 10.3605 10.3605 11.9093 11.9093 13.1192 13.1192 13.7404 13.7404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.5556 ( 2703 PWs) bands (ev): -31.3284 -31.3284 -31.3022 -31.3022 -12.4953 -12.4953 -12.4128 -12.4128 -11.1688 -11.1688 -11.0564 -11.0564 -11.0301 -11.0301 -10.9227 -10.9227 -0.8191 -0.8191 -0.0086 -0.0086 2.9238 2.9238 5.9678 5.9678 6.2423 6.2423 7.4412 7.4412 7.9806 7.9806 8.7421 8.7421 8.9130 8.9130 9.2157 9.2157 10.1449 10.1449 12.1624 12.1624 12.5211 12.5211 14.2012 14.2018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1643 0.1643 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.8334 ( 2688 PWs) bands (ev): -31.3203 -31.3203 -31.2945 -31.2945 -12.5155 -12.5155 -12.4502 -12.4502 -11.1979 -11.1979 -11.1324 -11.1324 -11.0475 -11.0475 -10.9139 -10.9139 -0.6821 -0.6821 0.0064 0.0064 2.8926 2.8926 6.1157 6.1157 6.2808 6.2808 7.2503 7.2503 7.8267 7.8267 8.8314 8.8314 8.9086 8.9086 8.9703 8.9703 10.1886 10.1886 11.0154 11.0154 12.4392 12.4392 14.6006 14.6007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0079 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.7733-0.0000 ( 2701 PWs) bands (ev): -31.3205 -31.3205 -31.3033 -31.3033 -12.5132 -12.5132 -12.4550 -12.4550 -11.2546 -11.2546 -11.1550 -11.1550 -10.8714 -10.8714 -10.8346 -10.8346 -0.4569 -0.4569 0.3073 0.3073 3.1138 3.1138 4.4195 4.4195 6.3232 6.3232 7.3957 7.3957 7.7845 7.7845 7.8669 7.8669 8.4037 8.4037 10.1491 10.1491 11.0746 11.0746 11.1918 11.1918 13.9367 13.9367 14.0043 14.0043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1262 0.1262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.7733 0.2778 ( 2703 PWs) bands (ev): -31.3162 -31.3162 -31.2991 -31.2991 -12.5154 -12.5154 -12.4596 -12.4596 -11.2406 -11.2406 -11.1512 -11.1512 -10.9244 -10.9244 -10.8786 -10.8786 -0.5108 -0.5108 0.1824 0.1824 3.1826 3.1826 4.5947 4.5947 6.3033 6.3033 7.5312 7.5312 7.7779 7.7779 8.1216 8.1216 8.5665 8.5665 9.8757 9.8757 10.1476 10.1476 12.1197 12.1197 12.6121 12.6121 14.3669 14.3669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1389 0.1389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.7733 0.5556 ( 2704 PWs) bands (ev): -31.3066 -31.3066 -31.2897 -31.2897 -12.5246 -12.5246 -12.4759 -12.4759 -11.2148 -11.2148 -11.1562 -11.1562 -11.0301 -11.0301 -10.9505 -10.9505 -0.6591 -0.6591 -0.0994 -0.0994 3.3518 3.3518 5.0350 5.0350 6.4774 6.4774 7.5571 7.5571 8.0171 8.0171 8.3417 8.3417 8.9990 8.9990 9.2868 9.2868 9.7085 9.7085 11.1538 11.1538 12.6320 12.6320 15.0334 15.0334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.7733 0.8334 ( 2700 PWs) bands (ev): -31.2989 -31.2989 -31.2821 -31.2821 -12.5368 -12.5368 -12.4956 -12.4956 -11.2163 -11.2163 -11.1729 -11.1729 -11.0922 -11.0922 -10.9742 -10.9742 -0.7976 -0.7976 -0.3224 -0.3224 3.4927 3.4927 5.4381 5.4381 6.8899 6.8899 7.3170 7.3170 8.2777 8.2777 8.4893 8.4893 8.7812 8.7812 9.3840 9.3840 9.6498 9.6498 10.1286 10.1286 12.9207 12.9207 14.6594 14.6594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3935 0.3935 0.0000 0.0000 0.0000 0.0000 k = 0.1250 1.0413-0.0000 ( 2703 PWs) bands (ev): -31.3080 -31.3080 -31.3012 -31.3012 -12.5259 -12.5259 -12.5088 -12.5088 -11.2611 -11.2611 -11.2253 -11.2253 -10.8577 -10.8577 -10.8364 -10.8364 -0.0024 -0.0024 0.3383 0.3383 3.3654 3.3654 3.7557 3.7557 6.1083 6.1083 7.2956 7.2956 7.3179 7.3179 7.5264 7.5264 8.5572 8.5572 9.9554 9.9554 11.6000 11.6000 12.2357 12.2357 12.5310 12.5310 13.3700 13.3700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 1.0413 0.2778 ( 2697 PWs) bands (ev): -31.3039 -31.3039 -31.2970 -31.2970 -12.5269 -12.5269 -12.5091 -12.5091 -11.2494 -11.2494 -11.2183 -11.2183 -10.9083 -10.9083 -10.8808 -10.8808 -0.1741 -0.1741 0.1552 0.1552 3.5320 3.5320 3.9213 3.9213 6.2724 6.2724 7.4685 7.4685 7.5206 7.5206 7.7164 7.7164 8.5700 8.5700 9.7777 9.7777 10.7713 10.7713 11.5114 11.5114 12.6651 12.6651 14.6392 14.6392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 1.0413 0.5556 ( 2697 PWs) bands (ev): -31.2944 -31.2944 -31.2876 -31.2876 -12.5332 -12.5332 -12.5154 -12.5154 -11.2292 -11.2292 -11.2122 -11.2122 -11.0044 -11.0044 -10.9622 -10.9622 -0.5369 -0.5369 -0.2283 -0.2283 3.9197 3.9197 4.2997 4.2997 6.6968 6.6968 7.7883 7.7883 7.8908 7.8908 8.0017 8.0017 8.7606 8.7606 9.4975 9.4975 9.5887 9.5887 10.7862 10.7862 13.0025 13.0025 14.8128 14.8129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 1.0413 0.8334 ( 2710 PWs) bands (ev): -31.2868 -31.2868 -31.2801 -31.2801 -12.5426 -12.5426 -12.5270 -12.5270 -11.2309 -11.2309 -11.2198 -11.2198 -11.0569 -11.0569 -11.0008 -11.0008 -0.8085 -0.8085 -0.5126 -0.5126 4.2584 4.2584 4.6084 4.6084 7.1084 7.1084 7.8867 7.8867 7.9958 7.9958 8.1950 8.1950 8.6287 8.6287 9.2535 9.2535 9.6843 9.6843 10.1903 10.1903 13.3736 13.3736 15.0518 15.0518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8351 0.0000 ( 2691 PWs) bands (ev): -31.3170 -31.3170 -31.3068 -31.3068 -12.5012 -12.5012 -12.4654 -12.4654 -11.2336 -11.2336 -11.1723 -11.1723 -10.8659 -10.8659 -10.8466 -10.8466 -0.3263 -0.3263 0.1009 0.1009 3.4454 3.4454 4.1951 4.1951 6.2380 6.2380 7.4390 7.4390 7.4770 7.4770 7.7359 7.7359 8.9060 8.9060 9.9392 9.9392 11.3577 11.3577 11.8803 11.8803 13.2276 13.2276 13.7101 13.7101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8351 0.2778 ( 2694 PWs) bands (ev): -31.3127 -31.3127 -31.3026 -31.3026 -12.5039 -12.5039 -12.4695 -12.4695 -11.2209 -11.2209 -11.1655 -11.1655 -10.9183 -10.9183 -10.8930 -10.8930 -0.3889 -0.3889 -0.0045 -0.0045 3.4927 3.4927 4.3516 4.3516 6.3553 6.3553 7.3093 7.3093 7.7958 7.7958 7.8285 7.8285 8.9347 8.9347 9.8038 9.8038 10.6793 10.6793 11.7125 11.7125 12.9348 12.9348 14.2429 14.2429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.8351 0.5556 ( 2695 PWs) bands (ev): -31.3032 -31.3032 -31.2931 -31.2931 -12.5143 -12.5143 -12.4846 -12.4846 -11.1988 -11.1988 -11.1636 -11.1636 -11.0179 -11.0179 -10.9742 -10.9742 -0.5605 -0.5605 -0.2458 -0.2458 3.6310 3.6310 4.7805 4.7805 6.6322 6.6322 7.3491 7.3491 7.9015 7.9015 8.1661 8.1661 8.9309 8.9309 9.6891 9.6891 9.9507 9.9507 10.7368 10.7368 13.2302 13.2302 14.9311 14.9312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.8351 0.8334 ( 2703 PWs) bands (ev): -31.2955 -31.2955 -31.2855 -31.2855 -12.5275 -12.5275 -12.5033 -12.5033 -11.2031 -11.2031 -11.1829 -11.1829 -11.0688 -11.0688 -11.0037 -11.0037 -0.7203 -0.7203 -0.4386 -0.4386 3.7641 3.7641 5.2314 5.2314 6.8844 6.8844 7.2383 7.2383 8.0243 8.0243 8.3868 8.3868 8.9389 8.9389 9.1796 9.1796 9.8003 9.8003 10.4018 10.4018 13.4234 13.4234 15.1079 15.1079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5671 0.0000 ( 2692 PWs) bands (ev): -31.3397 -31.3397 -31.3190 -31.3190 -12.4571 -12.4571 -12.3732 -12.3732 -11.1656 -11.1656 -11.0271 -11.0271 -10.8743 -10.8743 -10.8556 -10.8556 -1.0204 -1.0204 -0.2853 -0.2853 3.2610 3.2610 5.3834 5.3834 6.5310 6.5310 7.8422 7.8422 8.1632 8.1632 8.4429 8.4429 9.4376 9.4376 10.1171 10.1171 10.5742 10.5742 11.6391 11.6391 12.5567 12.5567 13.4551 13.4552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6025 0.6025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5671 0.2778 ( 2708 PWs) bands (ev): -31.3354 -31.3354 -31.3147 -31.3147 -12.4639 -12.4639 -12.3858 -12.3858 -11.1553 -11.1553 -11.0244 -11.0244 -10.9289 -10.9289 -10.9018 -10.9018 -0.9247 -0.9247 -0.2389 -0.2389 3.2397 3.2397 5.4490 5.4490 6.5271 6.5271 7.3980 7.3980 8.2072 8.2072 8.3922 8.3922 9.5528 9.5528 9.8753 9.8753 10.3102 10.3102 12.0940 12.0940 12.9726 12.9726 13.3920 13.3920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5671 0.5556 ( 2702 PWs) bands (ev): -31.3255 -31.3255 -31.3051 -31.3051 -12.4843 -12.4843 -12.4209 -12.4209 -11.1496 -11.1496 -11.0659 -11.0659 -11.0220 -11.0220 -10.9455 -10.9455 -0.7346 -0.7346 -0.1650 -0.1650 3.1945 3.1945 5.6690 5.6690 6.4643 6.4643 6.9695 6.9695 7.8697 7.8697 8.5109 8.5109 9.3125 9.3125 9.9367 9.9367 10.0161 10.0161 11.4189 11.4189 13.2052 13.2052 14.2695 14.2698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5671 0.8334 ( 2710 PWs) bands (ev): -31.3175 -31.3175 -31.2973 -31.2973 -12.5061 -12.5061 -12.4567 -12.4567 -11.1835 -11.1835 -11.1376 -11.1376 -11.0398 -11.0398 -10.9359 -10.9359 -0.6096 -0.6096 -0.1342 -0.1342 3.1620 3.1620 6.0061 6.0061 6.3123 6.3123 6.8437 6.8437 7.5797 7.5797 8.5908 8.5908 9.1684 9.1684 9.6868 9.6868 10.2178 10.2178 10.5365 10.5365 13.0966 13.0966 15.0179 15.0181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2990 0.0000 ( 2707 PWs) bands (ev): -31.3612 -31.3612 -31.3323 -31.3323 -12.4309 -12.4309 -12.3007 -12.3007 -11.1131 -11.1131 -10.9077 -10.9077 -10.8273 -10.8273 -10.8134 -10.8134 -1.5815 -1.5815 -0.6429 -0.6429 3.0498 3.0498 6.3034 6.3034 7.2524 7.2524 8.2059 8.2059 9.0879 9.0879 9.3181 9.3181 9.6149 9.6149 10.2834 10.2834 10.7400 10.7400 10.9624 10.9624 11.1580 11.1580 13.1983 13.1983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2990 0.2778 ( 2697 PWs) bands (ev): -31.3567 -31.3567 -31.3279 -31.3279 -12.4407 -12.4407 -12.3215 -12.3215 -11.1238 -11.1238 -10.9459 -10.9459 -10.8603 -10.8603 -10.8311 -10.8311 -1.3834 -1.3834 -0.4796 -0.4796 2.9919 2.9919 6.3397 6.3397 7.1681 7.1681 7.5141 7.5141 8.6346 8.6346 9.0717 9.0717 9.5903 9.5903 9.9602 9.9602 10.7853 10.7853 11.6534 11.6534 11.7220 11.7220 13.1254 13.1254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2990 0.5556 ( 2705 PWs) bands (ev): -31.3466 -31.3466 -31.3181 -31.3181 -12.4686 -12.4686 -12.3766 -12.3766 -11.1739 -11.1739 -11.0551 -11.0551 -10.9030 -10.9030 -10.8229 -10.8229 -0.9204 -0.9204 -0.1095 -0.1095 2.8574 2.8574 6.1217 6.1217 6.7321 6.7321 6.9881 6.9881 7.7774 7.7774 8.8545 8.8545 9.4230 9.4230 9.6191 9.6191 10.7070 10.7070 12.0801 12.0801 13.0128 13.0128 13.3146 13.3146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2990 0.8334 ( 2707 PWs) bands (ev): -31.3384 -31.3384 -31.3102 -31.3102 -12.4974 -12.4974 -12.4294 -12.4294 -11.2302 -11.2302 -11.1348 -11.1348 -10.9083 -10.9083 -10.8078 -10.8078 -0.5204 -0.5204 0.1931 0.1931 2.7461 2.7461 5.5270 5.5270 6.6878 6.6878 6.8885 6.8885 7.1532 7.1532 8.6264 8.6264 9.2939 9.2939 9.5536 9.5536 10.9094 10.9094 11.5074 11.5074 13.0368 13.0368 14.2759 14.2760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0309 0.0000 ( 2713 PWs) bands (ev): -31.3704 -31.3704 -31.3374 -31.3374 -12.4282 -12.4282 -12.2733 -12.2733 -11.1083 -11.1083 -10.8966 -10.8966 -10.7749 -10.7749 -10.7531 -10.7531 -1.8119 -1.8119 -0.7556 -0.7556 2.9138 2.9138 6.5650 6.5650 8.1243 8.1243 8.3252 8.3252 9.1199 9.1199 9.7813 9.7813 10.1355 10.1355 10.1853 10.1853 10.2410 10.2410 10.2945 10.2945 11.4543 11.4543 13.3995 13.3995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2816 0.2816 0.0100 0.0100 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0309 0.2778 ( 2688 PWs) bands (ev): -31.3658 -31.3658 -31.3330 -31.3330 -12.4386 -12.4386 -12.2977 -12.2977 -11.1293 -11.1293 -10.9444 -10.9444 -10.8046 -10.8046 -10.7599 -10.7599 -1.5783 -1.5783 -0.5507 -0.5507 2.8384 2.8384 6.6045 6.6045 7.5533 7.5533 7.9295 7.9295 8.8037 8.8037 9.1614 9.1614 9.8077 9.8077 9.8264 9.8264 10.9462 10.9462 11.1891 11.1891 11.3520 11.3520 13.1701 13.1701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0309 0.5556 ( 2702 PWs) bands (ev): -31.3556 -31.3556 -31.3231 -31.3231 -12.4684 -12.4684 -12.3616 -12.3616 -11.1953 -11.1953 -11.0554 -11.0554 -10.8390 -10.8390 -10.7530 -10.7530 -1.0152 -1.0152 -0.0638 -0.0638 2.6681 2.6681 6.0683 6.0683 7.0188 7.0188 7.4933 7.4933 7.6399 7.6399 8.9978 8.9978 9.1222 9.1222 9.5395 9.5395 11.5030 11.5030 11.7875 11.7875 12.4584 12.4584 12.9542 12.9542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0309 0.8334 ( 2705 PWs) bands (ev): -31.3473 -31.3473 -31.3152 -31.3152 -12.4992 -12.4992 -12.4219 -12.4219 -11.2560 -11.2560 -11.1339 -11.1339 -10.8443 -10.8443 -10.7411 -10.7411 -0.4997 -0.4997 0.3669 0.3669 2.5329 2.5329 5.2269 5.2269 6.8006 6.8006 7.1608 7.1608 7.1628 7.1628 8.6724 8.6724 8.9767 8.9767 9.3312 9.3312 11.7651 11.7651 11.9583 11.9583 13.1845 13.1845 14.1601 14.1608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4743-0.0000 ( 2699 PWs) bands (ev): -31.3419 -31.3419 -31.3168 -31.3168 -12.4670 -12.4670 -12.3654 -12.3654 -11.1797 -11.1797 -11.0154 -11.0154 -10.8759 -10.8759 -10.8479 -10.8479 -1.0949 -1.0949 -0.1569 -0.1569 3.0563 3.0563 5.5764 5.5764 6.6711 6.6711 7.8005 7.8005 8.1937 8.1937 8.5607 8.5607 9.0056 9.0056 10.3547 10.3547 10.3790 10.3790 11.3331 11.3331 12.6303 12.6303 13.4506 13.4507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4743 0.2778 ( 2696 PWs) bands (ev): -31.3375 -31.3375 -31.3126 -31.3126 -12.4732 -12.4732 -12.3785 -12.3785 -11.1696 -11.1696 -11.0148 -11.0148 -10.9312 -10.9312 -10.8911 -10.8911 -0.9961 -0.9961 -0.1147 -0.1147 3.0388 3.0388 5.6450 5.6450 6.5664 6.5664 7.5201 7.5201 8.2113 8.2113 8.4555 8.4555 9.1925 9.1925 9.7871 9.7871 10.3118 10.3118 11.9685 11.9685 13.0677 13.0677 13.6129 13.6129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4743 0.5556 ( 2699 PWs) bands (ev): -31.3276 -31.3276 -31.3030 -31.3030 -12.4923 -12.4923 -12.4150 -12.4150 -11.1636 -11.1636 -11.0595 -11.0595 -11.0274 -11.0274 -10.9290 -10.9290 -0.7975 -0.7975 -0.0522 -0.0522 2.9994 2.9994 5.8647 5.8647 6.3323 6.3323 7.2735 7.2735 7.9628 7.9628 8.5289 8.5289 9.2338 9.2338 9.3856 9.3856 10.0908 10.0908 11.8261 11.8261 12.8487 12.8487 14.2453 14.2455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9128 0.9128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4743 0.8334 ( 2697 PWs) bands (ev): -31.3196 -31.3196 -31.2952 -31.2952 -12.5130 -12.5130 -12.4519 -12.4519 -11.1939 -11.1939 -11.1339 -11.1339 -11.0454 -11.0454 -10.9200 -10.9200 -0.6637 -0.6637 -0.0327 -0.0327 2.9678 2.9678 6.1107 6.1107 6.2735 6.2735 7.1134 7.1134 7.7500 7.7500 8.6140 8.6140 8.9754 8.9754 9.4023 9.4023 10.1468 10.1468 10.8356 10.8356 12.6655 12.6655 14.7194 14.7194 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1458 0.1458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.7423-0.0000 ( 2701 PWs) bands (ev): -31.3205 -31.3205 -31.3033 -31.3033 -12.5132 -12.5132 -12.4550 -12.4550 -11.2546 -11.2546 -11.1550 -11.1550 -10.8714 -10.8714 -10.8346 -10.8346 -0.4569 -0.4569 0.3073 0.3073 3.1138 3.1138 4.4195 4.4195 6.3232 6.3232 7.3957 7.3957 7.7845 7.7845 7.8669 7.8669 8.4037 8.4037 10.1491 10.1491 11.0746 11.0746 11.1918 11.1918 13.9367 13.9367 14.0043 14.0043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1262 0.1262 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.7423 0.2778 ( 2703 PWs) bands (ev): -31.3162 -31.3162 -31.2991 -31.2991 -12.5154 -12.5154 -12.4596 -12.4596 -11.2406 -11.2406 -11.1512 -11.1512 -10.9244 -10.9244 -10.8786 -10.8786 -0.5108 -0.5108 0.1824 0.1824 3.1826 3.1826 4.5947 4.5947 6.3033 6.3033 7.5312 7.5312 7.7779 7.7779 8.1216 8.1216 8.5665 8.5665 9.8757 9.8757 10.1476 10.1476 12.1197 12.1197 12.6121 12.6121 14.3669 14.3670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1389 0.1389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.7423 0.5556 ( 2704 PWs) bands (ev): -31.3066 -31.3066 -31.2897 -31.2897 -12.5246 -12.5246 -12.4759 -12.4759 -11.2148 -11.2148 -11.1562 -11.1562 -11.0301 -11.0301 -10.9505 -10.9505 -0.6591 -0.6591 -0.0994 -0.0994 3.3518 3.3518 5.0350 5.0350 6.4774 6.4774 7.5571 7.5571 8.0171 8.0171 8.3417 8.3417 8.9990 8.9990 9.2868 9.2868 9.7085 9.7085 11.1538 11.1538 12.6320 12.6320 15.0334 15.0335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.7423 0.8334 ( 2700 PWs) bands (ev): -31.2989 -31.2989 -31.2821 -31.2821 -12.5368 -12.5368 -12.4956 -12.4956 -11.2163 -11.2163 -11.1729 -11.1729 -11.0922 -11.0922 -10.9742 -10.9742 -0.7976 -0.7976 -0.3224 -0.3224 3.4927 3.4927 5.4381 5.4381 6.8899 6.8899 7.3170 7.3170 8.2777 8.2777 8.4893 8.4893 8.7812 8.7812 9.3840 9.3840 9.6498 9.6498 10.1286 10.1286 12.9207 12.9207 14.6594 14.6594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3935 0.3935 0.0000 0.0000 0.0000 0.0000 k = 0.2500 1.0104-0.0000 ( 2705 PWs) bands (ev): -31.3080 -31.3080 -31.3012 -31.3012 -12.5260 -12.5260 -12.5087 -12.5087 -11.2612 -11.2612 -11.2252 -11.2252 -10.8581 -10.8581 -10.8361 -10.8361 -0.0028 -0.0028 0.3392 0.3392 3.3395 3.3395 3.7943 3.7943 6.0321 6.0321 7.2952 7.2952 7.5266 7.5266 7.5360 7.5360 8.3065 8.3065 10.1182 10.1182 11.4806 11.4806 12.1967 12.1967 12.5831 12.5831 13.7143 13.7143 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5834 0.5834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 1.0104 0.2778 ( 2689 PWs) bands (ev): -31.3038 -31.3038 -31.2970 -31.2970 -12.5270 -12.5270 -12.5090 -12.5090 -11.2495 -11.2495 -11.2182 -11.2182 -10.9087 -10.9087 -10.8804 -10.8804 -0.1744 -0.1744 0.1557 0.1557 3.5118 3.5118 3.9518 3.9518 6.2049 6.2049 7.4764 7.4764 7.7060 7.7060 7.8006 7.8006 8.2380 8.2380 9.9777 9.9777 10.6254 10.6254 11.6611 11.6611 12.5390 12.5390 14.5636 14.5636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 1.0104 0.5556 ( 2703 PWs) bands (ev): -31.2944 -31.2944 -31.2876 -31.2876 -12.5333 -12.5333 -12.5154 -12.5154 -11.2300 -11.2300 -11.2113 -11.2113 -11.0051 -11.0051 -10.9617 -10.9617 -0.5370 -0.5370 -0.2282 -0.2282 3.9113 3.9113 4.3122 4.3122 6.6590 6.6590 7.7886 7.7886 8.0021 8.0021 8.1198 8.1198 8.4580 8.4580 9.4905 9.4905 9.7025 9.7025 10.8236 10.8236 12.9108 12.9108 14.8296 14.8297 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 1.0104 0.8334 ( 2712 PWs) bands (ev): -31.2868 -31.2868 -31.2801 -31.2801 -12.5427 -12.5427 -12.5270 -12.5270 -11.2330 -11.2330 -11.2174 -11.2174 -11.0578 -11.0578 -11.0003 -11.0003 -0.8085 -0.8085 -0.5125 -0.5125 4.2565 4.2565 4.6108 4.6108 7.0995 7.0995 7.8743 7.8743 8.0275 8.0275 8.2264 8.2264 8.6229 8.6229 9.1339 9.1339 9.7312 9.7312 10.2481 10.2481 13.3182 13.3182 14.9486 14.9486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2500 1.2785-0.0000 ( 2701 PWs) bands (ev): -31.3144 -31.3144 -31.3094 -31.3094 -12.4934 -12.4934 -12.4726 -12.4726 -11.2194 -11.2194 -11.1850 -11.1850 -10.8614 -10.8614 -10.8540 -10.8540 -0.2119 -0.2119 -0.0421 -0.0421 3.6374 3.6374 4.0690 4.0690 6.0765 6.0765 7.5515 7.5515 7.6397 7.6397 7.6491 7.6491 8.6519 8.6519 10.1623 10.1623 11.4916 11.4916 12.1458 12.1458 13.0154 13.0154 13.6217 13.6217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0517 0.0517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 1.2785 0.2778 ( 2689 PWs) bands (ev): -31.3101 -31.3101 -31.3052 -31.3052 -12.4963 -12.4963 -12.4765 -12.4765 -11.2080 -11.2080 -11.1761 -11.1761 -10.9139 -10.9139 -10.9009 -10.9009 -0.2784 -0.2784 -0.1400 -0.1400 3.6695 3.6695 4.2206 4.2206 6.2479 6.2479 7.4292 7.4292 7.6859 7.6859 7.9927 7.9927 8.5997 8.5997 10.0925 10.0925 10.8944 10.8944 11.5150 11.5150 13.0753 13.0753 14.0798 14.0799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9025 0.9025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 1.2785 0.5556 ( 2693 PWs) bands (ev): -31.3006 -31.3006 -31.2957 -31.2957 -12.5074 -12.5074 -12.4908 -12.4908 -11.1906 -11.1906 -11.1675 -11.1675 -11.0083 -11.0083 -10.9894 -10.9894 -0.4734 -0.4734 -0.3516 -0.3516 3.7841 3.7841 4.6475 4.6475 6.6094 6.6094 7.3944 7.3944 7.8106 7.8106 8.3231 8.3231 8.6020 8.6020 9.8758 9.8758 10.0454 10.0454 10.7065 10.7065 13.3333 13.3333 14.7639 14.7639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 1.2785 0.8334 ( 2706 PWs) bands (ev): -31.2929 -31.2929 -31.2881 -31.2881 -12.5209 -12.5209 -12.5092 -12.5092 -11.1987 -11.1987 -11.1847 -11.1847 -11.0509 -11.0509 -11.0255 -11.0255 -0.6603 -0.6603 -0.5141 -0.5141 3.9076 3.9076 5.1111 5.1111 6.8255 6.8255 7.2735 7.2735 7.9364 7.9364 8.4699 8.4699 8.9174 8.9174 9.0137 9.0137 9.7964 9.7964 10.6523 10.6523 13.5437 13.5437 15.2734 15.2735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5980 0.0000 ( 2714 PWs) bands (ev): -31.3371 -31.3371 -31.3217 -31.3217 -12.4448 -12.4448 -12.3835 -12.3835 -11.1476 -11.1476 -11.0428 -11.0428 -10.8724 -10.8724 -10.8634 -10.8634 -0.9138 -0.9138 -0.4417 -0.4417 3.5016 3.5016 5.1554 5.1554 6.3736 6.3736 7.8991 7.8991 8.3185 8.3185 8.3411 8.3411 9.4215 9.4215 10.2068 10.2068 10.7767 10.7767 11.9894 11.9894 12.4889 12.4889 13.1959 13.1960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5980 0.2778 ( 2701 PWs) bands (ev): -31.3327 -31.3327 -31.3174 -31.3174 -12.4523 -12.4523 -12.3954 -12.3954 -11.1370 -11.1370 -11.0379 -11.0379 -10.9264 -10.9264 -10.9126 -10.9126 -0.8209 -0.8209 -0.3916 -0.3916 3.4734 3.4734 5.2265 5.2265 6.4102 6.4102 7.4234 7.4234 8.1092 8.1092 8.5278 8.5278 9.3828 9.3828 10.2504 10.2504 10.4228 10.4228 12.1834 12.1834 12.9536 12.9536 13.2371 13.2371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5980 0.5556 ( 2709 PWs) bands (ev): -31.3229 -31.3229 -31.3077 -31.3077 -12.4742 -12.4742 -12.4289 -12.4289 -11.1319 -11.1319 -11.0727 -11.0727 -11.0175 -11.0175 -10.9645 -10.9645 -0.6387 -0.6387 -0.3073 -0.3073 3.4179 3.4179 5.4583 5.4583 6.5028 6.5028 6.8172 6.8172 7.7520 7.7520 8.6428 8.6428 9.2338 9.2338 10.0045 10.0045 10.4457 10.4457 11.1132 11.1132 13.3898 13.3898 14.2472 14.2475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5980 0.8334 ( 2704 PWs) bands (ev): -31.3149 -31.3149 -31.3000 -31.3000 -12.4973 -12.4973 -12.4633 -12.4633 -11.1712 -11.1712 -11.1419 -11.1419 -11.0326 -11.0326 -10.9546 -10.9546 -0.5234 -0.5234 -0.2645 -0.2645 3.3838 3.3838 5.7874 5.7874 6.3987 6.3987 6.6675 6.6675 7.4133 7.4133 8.7172 8.7172 9.2838 9.2838 9.6641 9.6641 10.1159 10.1159 10.6948 10.6948 13.4347 13.4347 15.1568 15.1570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6230 0.6230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3299 0.0000 ( 2701 PWs) bands (ev): -31.3586 -31.3586 -31.3349 -31.3349 -12.4155 -12.4155 -12.3126 -12.3126 -11.0937 -11.0937 -10.9326 -10.9326 -10.8273 -10.8273 -10.8142 -10.8142 -1.4837 -1.4837 -0.7966 -0.7966 3.2949 3.2949 5.8533 5.8533 7.2666 7.2666 8.2317 8.2317 9.1533 9.1533 9.3082 9.3082 10.0013 10.0013 10.5051 10.5051 10.5478 10.5478 10.9368 10.9368 11.2388 11.2388 13.2554 13.2554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3299 0.2778 ( 2702 PWs) bands (ev): -31.3541 -31.3541 -31.3306 -31.3306 -12.4263 -12.4263 -12.3323 -12.3323 -11.1045 -11.1045 -10.9648 -10.9648 -10.8633 -10.8633 -10.8345 -10.8345 -1.2893 -1.2893 -0.6330 -0.6330 3.2431 3.2431 5.9049 5.9049 7.1668 7.1668 7.5090 7.5090 8.5015 8.5015 9.2587 9.2587 9.9767 9.9767 10.2496 10.2496 10.5454 10.5454 11.5349 11.5349 11.8692 11.8692 13.0120 13.0120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3299 0.5556 ( 2713 PWs) bands (ev): -31.3440 -31.3440 -31.3207 -31.3207 -12.4568 -12.4568 -12.3848 -12.3848 -11.1574 -11.1574 -11.0668 -11.0668 -10.9039 -10.9039 -10.8328 -10.8328 -0.8363 -0.8363 -0.2613 -0.2613 3.1217 3.1217 5.9821 5.9821 6.4565 6.4565 6.8927 6.8927 7.6412 7.6412 9.0136 9.0136 9.6781 9.6781 10.0962 10.0962 10.5217 10.5217 11.7769 11.7769 13.1260 13.1260 13.2956 13.2956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8756 0.8756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3299 0.8334 ( 2714 PWs) bands (ev): -31.3358 -31.3358 -31.3128 -31.3128 -12.4876 -12.4876 -12.4356 -12.4356 -11.2160 -11.2160 -11.1454 -11.1454 -10.9065 -10.9065 -10.8193 -10.8193 -0.4476 -0.4476 0.0440 0.0440 3.0202 3.0202 5.6471 5.6471 6.1695 6.1695 6.7203 6.7203 7.0411 7.0411 8.7598 8.7598 9.5096 9.5096 10.1434 10.1434 10.6672 10.6672 11.1654 11.1654 13.3865 13.3865 14.2509 14.2510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1803 0.1803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0619 0.0000 ( 2709 PWs) bands (ev): -31.3681 -31.3681 -31.3397 -31.3397 -12.4140 -12.4140 -12.2838 -12.2838 -11.0926 -11.0926 -10.9152 -10.9152 -10.7787 -10.7787 -10.7528 -10.7528 -1.7319 -1.7319 -0.8881 -0.8881 3.1260 3.1260 6.1290 6.1290 8.1101 8.1101 8.3372 8.3372 9.5831 9.5831 9.5994 9.5994 10.0892 10.0892 10.3103 10.3103 10.3205 10.3205 10.5633 10.5633 11.2620 11.2620 13.4054 13.4054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9219 0.9219 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0619 0.2778 ( 2695 PWs) bands (ev): -31.3636 -31.3636 -31.3353 -31.3353 -12.4254 -12.4254 -12.3072 -12.3072 -11.1142 -11.1142 -10.9595 -10.9595 -10.8077 -10.8077 -10.7634 -10.7634 -1.5016 -1.5016 -0.6845 -0.6845 3.0599 3.0599 6.1788 6.1788 7.5225 7.5225 7.9081 7.9081 8.6771 8.6771 9.5944 9.5944 9.9433 9.9433 10.1160 10.1160 10.8532 10.8532 11.1500 11.1500 11.2711 11.2711 13.0848 13.0848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6218 0.6218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0619 0.5556 ( 2721 PWs) bands (ev): -31.3534 -31.3534 -31.3254 -31.3254 -12.4576 -12.4576 -12.3685 -12.3685 -11.1822 -11.1822 -11.0667 -11.0667 -10.8396 -10.8396 -10.7606 -10.7606 -0.9479 -0.9479 -0.2022 -0.2022 2.9105 2.9105 6.1105 6.1105 6.4545 6.4545 7.4571 7.4571 7.4798 7.4798 9.2459 9.2459 9.4667 9.4667 9.8994 9.8994 11.3184 11.3184 11.4764 11.4764 12.6142 12.6142 13.0164 13.0164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0619 0.8334 ( 2719 PWs) bands (ev): -31.3451 -31.3451 -31.3175 -31.3175 -12.4904 -12.4904 -12.4267 -12.4267 -11.2441 -11.2441 -11.1445 -11.1445 -10.8432 -10.8432 -10.7499 -10.7499 -0.4435 -0.4435 0.2227 0.2227 2.7937 2.7937 5.3322 5.3322 6.4563 6.4563 6.6552 6.6552 7.1222 7.1222 8.7865 8.7865 9.4411 9.4411 9.7579 9.7579 11.4086 11.4086 11.7929 11.7929 13.2947 13.2947 14.0244 14.0244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2062-0.0000 ( 2707 PWs) bands (ev): -31.3612 -31.3612 -31.3323 -31.3323 -12.4309 -12.4309 -12.3007 -12.3007 -11.1131 -11.1131 -10.9077 -10.9077 -10.8273 -10.8273 -10.8134 -10.8134 -1.5815 -1.5815 -0.6429 -0.6429 3.0498 3.0498 6.3034 6.3034 7.2524 7.2524 8.2059 8.2059 9.0879 9.0879 9.3181 9.3181 9.6149 9.6149 10.2834 10.2834 10.7400 10.7400 10.9624 10.9624 11.1580 11.1580 13.1982 13.1982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2062 0.2778 ( 2697 PWs) bands (ev): -31.3567 -31.3567 -31.3279 -31.3279 -12.4407 -12.4407 -12.3215 -12.3215 -11.1238 -11.1238 -10.9459 -10.9459 -10.8603 -10.8603 -10.8311 -10.8311 -1.3834 -1.3834 -0.4796 -0.4796 2.9919 2.9919 6.3397 6.3397 7.1681 7.1681 7.5141 7.5141 8.6346 8.6346 9.0717 9.0717 9.5903 9.5903 9.9602 9.9602 10.7853 10.7853 11.6534 11.6534 11.7220 11.7220 13.1254 13.1254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2062 0.5556 ( 2705 PWs) bands (ev): -31.3466 -31.3466 -31.3181 -31.3181 -12.4686 -12.4686 -12.3766 -12.3766 -11.1739 -11.1739 -11.0551 -11.0551 -10.9030 -10.9030 -10.8229 -10.8229 -0.9204 -0.9204 -0.1095 -0.1095 2.8574 2.8574 6.1217 6.1217 6.7321 6.7321 6.9881 6.9881 7.7774 7.7774 8.8545 8.8545 9.4230 9.4230 9.6191 9.6191 10.7070 10.7070 12.0801 12.0801 13.0128 13.0128 13.3146 13.3146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2062 0.8334 ( 2707 PWs) bands (ev): -31.3384 -31.3384 -31.3102 -31.3102 -12.4974 -12.4974 -12.4294 -12.4294 -11.2302 -11.2302 -11.1348 -11.1348 -10.9083 -10.9083 -10.8078 -10.8078 -0.5204 -0.5204 0.1931 0.1931 2.7461 2.7461 5.5270 5.5270 6.6878 6.6878 6.8885 6.8885 7.1532 7.1532 8.6264 8.6264 9.2939 9.2939 9.5536 9.5536 10.9094 10.9094 11.5074 11.5074 13.0368 13.0368 14.2758 14.2759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.7114-0.0000 ( 2694 PWs) bands (ev): -31.3192 -31.3192 -31.3045 -31.3045 -12.5088 -12.5088 -12.4587 -12.4587 -11.2470 -11.2470 -11.1611 -11.1611 -10.8694 -10.8694 -10.8392 -10.8392 -0.4120 -0.4120 0.2298 0.2298 3.2401 3.2401 4.3290 4.3290 6.3543 6.3543 7.4233 7.4233 7.4419 7.4419 7.8178 7.8178 8.8503 8.8503 9.9126 9.9126 11.1865 11.1865 11.5059 11.5059 13.5907 13.5907 13.8396 13.8396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.7114 0.2778 ( 2696 PWs) bands (ev): -31.3150 -31.3150 -31.3003 -31.3003 -12.5112 -12.5112 -12.4631 -12.4631 -11.2334 -11.2334 -11.1562 -11.1562 -10.9221 -10.9221 -10.8842 -10.8842 -0.4691 -0.4691 0.1128 0.1128 3.3004 3.3004 4.4967 4.4967 6.3786 6.3786 7.3736 7.3736 7.7412 7.7412 7.9184 7.9184 9.0204 9.0204 9.6215 9.6215 10.4099 10.4099 11.9506 11.9506 12.7403 12.7403 14.4796 14.4796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.7114 0.5556 ( 2703 PWs) bands (ev): -31.3054 -31.3054 -31.2909 -31.2909 -12.5208 -12.5208 -12.4790 -12.4790 -11.2086 -11.2086 -11.1591 -11.1591 -11.0256 -11.0256 -10.9594 -10.9594 -0.6252 -0.6252 -0.1535 -0.1535 3.4579 3.4579 4.9343 4.9343 6.5678 6.5678 7.4416 7.4416 7.9671 7.9671 8.1804 8.1804 9.1826 9.1826 9.4147 9.4147 9.7318 9.7318 10.9322 10.9322 12.9406 12.9406 15.0558 15.0558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.7114 0.8334 ( 2706 PWs) bands (ev): -31.2977 -31.2977 -31.2833 -31.2833 -12.5334 -12.5334 -12.4983 -12.4983 -11.2108 -11.2108 -11.1777 -11.1777 -11.0834 -11.0834 -10.9849 -10.9849 -0.7707 -0.7707 -0.3657 -0.3657 3.5963 3.5963 5.3625 5.3625 6.9102 6.9102 7.2623 7.2623 8.1548 8.1548 8.3950 8.3950 8.8563 8.8563 9.4075 9.4075 9.7460 9.7460 10.1353 10.1353 13.1540 13.1540 14.8561 14.8561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2846 0.2846 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.9795-0.0000 ( 2703 PWs) bands (ev): -31.3080 -31.3080 -31.3012 -31.3012 -12.5259 -12.5259 -12.5088 -12.5088 -11.2611 -11.2611 -11.2253 -11.2253 -10.8577 -10.8577 -10.8364 -10.8364 -0.0024 -0.0024 0.3383 0.3383 3.3654 3.3654 3.7557 3.7557 6.1083 6.1083 7.2956 7.2956 7.3179 7.3179 7.5264 7.5264 8.5572 8.5572 9.9554 9.9554 11.6000 11.6000 12.2357 12.2357 12.5310 12.5310 13.3700 13.3700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.9795 0.2778 ( 2697 PWs) bands (ev): -31.3039 -31.3039 -31.2970 -31.2970 -12.5269 -12.5269 -12.5091 -12.5091 -11.2494 -11.2494 -11.2183 -11.2183 -10.9083 -10.9083 -10.8808 -10.8808 -0.1741 -0.1741 0.1552 0.1552 3.5320 3.5320 3.9213 3.9213 6.2724 6.2724 7.4685 7.4685 7.5206 7.5206 7.7164 7.7164 8.5700 8.5700 9.7777 9.7777 10.7713 10.7713 11.5114 11.5114 12.6651 12.6651 14.6391 14.6392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.9795 0.5556 ( 2697 PWs) bands (ev): -31.2944 -31.2944 -31.2876 -31.2876 -12.5332 -12.5332 -12.5154 -12.5154 -11.2292 -11.2292 -11.2122 -11.2122 -11.0044 -11.0044 -10.9622 -10.9622 -0.5369 -0.5369 -0.2283 -0.2283 3.9197 3.9197 4.2997 4.2997 6.6968 6.6968 7.7883 7.7883 7.8908 7.8908 8.0017 8.0017 8.7606 8.7606 9.4975 9.4975 9.5887 9.5887 10.7862 10.7862 13.0025 13.0025 14.8128 14.8129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.9795 0.8334 ( 2710 PWs) bands (ev): -31.2868 -31.2868 -31.2801 -31.2801 -12.5426 -12.5426 -12.5270 -12.5270 -11.2309 -11.2309 -11.2198 -11.2198 -11.0569 -11.0569 -11.0008 -11.0008 -0.8085 -0.8085 -0.5126 -0.5126 4.2584 4.2584 4.6084 4.6084 7.1084 7.1084 7.8867 7.8867 7.9958 7.9958 8.1950 8.1950 8.6287 8.6287 9.2535 9.2535 9.6843 9.6843 10.1903 10.1903 13.3736 13.3736 15.0518 15.0518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 k = 0.3750 1.2475-0.0000 ( 2701 PWs) bands (ev): -31.3144 -31.3144 -31.3094 -31.3094 -12.4934 -12.4934 -12.4726 -12.4726 -11.2194 -11.2194 -11.1850 -11.1850 -10.8614 -10.8614 -10.8540 -10.8540 -0.2119 -0.2119 -0.0421 -0.0421 3.6374 3.6374 4.0690 4.0690 6.0765 6.0765 7.5515 7.5515 7.6397 7.6397 7.6491 7.6491 8.6519 8.6519 10.1623 10.1623 11.4916 11.4916 12.1458 12.1458 13.0154 13.0154 13.6217 13.6217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0517 0.0517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 1.2475 0.2778 ( 2689 PWs) bands (ev): -31.3101 -31.3101 -31.3052 -31.3052 -12.4963 -12.4963 -12.4765 -12.4765 -11.2080 -11.2080 -11.1761 -11.1761 -10.9139 -10.9139 -10.9009 -10.9009 -0.2784 -0.2784 -0.1400 -0.1400 3.6695 3.6695 4.2206 4.2206 6.2479 6.2479 7.4292 7.4292 7.6859 7.6859 7.9927 7.9927 8.5997 8.5997 10.0925 10.0925 10.8944 10.8944 11.5150 11.5150 13.0753 13.0753 14.0798 14.0799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9025 0.9025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 1.2475 0.5556 ( 2693 PWs) bands (ev): -31.3006 -31.3006 -31.2957 -31.2957 -12.5074 -12.5074 -12.4908 -12.4908 -11.1906 -11.1906 -11.1675 -11.1675 -11.0083 -11.0083 -10.9894 -10.9894 -0.4734 -0.4734 -0.3516 -0.3516 3.7841 3.7841 4.6475 4.6475 6.6094 6.6094 7.3944 7.3944 7.8106 7.8106 8.3231 8.3231 8.6020 8.6020 9.8758 9.8758 10.0454 10.0454 10.7065 10.7065 13.3333 13.3333 14.7639 14.7639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 1.2475 0.8334 ( 2706 PWs) bands (ev): -31.2929 -31.2929 -31.2881 -31.2881 -12.5209 -12.5209 -12.5092 -12.5092 -11.1987 -11.1987 -11.1847 -11.1847 -11.0509 -11.0509 -11.0255 -11.0255 -0.6603 -0.6603 -0.5141 -0.5141 3.9076 3.9076 5.1111 5.1111 6.8255 6.8255 7.2735 7.2735 7.9364 7.9364 8.4699 8.4699 8.9174 8.9174 9.0137 9.0137 9.7964 9.7964 10.6523 10.6523 13.5437 13.5437 15.2733 15.2734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 1.5156-0.0000 ( 2708 PWs) bands (ev): -31.3356 -31.3356 -31.3231 -31.3231 -12.4383 -12.4383 -12.3892 -12.3892 -11.1381 -11.1381 -11.0515 -11.0515 -10.8710 -10.8710 -10.8671 -10.8671 -0.8433 -0.8433 -0.5318 -0.5318 3.6210 3.6210 5.0402 5.0402 6.3103 6.3103 7.9322 7.9322 8.2626 8.2626 8.4722 8.4722 9.2808 9.2808 10.3322 10.3322 10.8646 10.8646 12.2220 12.2220 12.4394 12.4394 12.9831 12.9831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 1.5156 0.2778 ( 2709 PWs) bands (ev): -31.3313 -31.3313 -31.3188 -31.3188 -12.4461 -12.4461 -12.4008 -12.4008 -11.1273 -11.1273 -11.0458 -11.0458 -10.9251 -10.9251 -10.9174 -10.9174 -0.7493 -0.7493 -0.4826 -0.4826 3.5875 3.5875 5.1164 5.1164 6.3537 6.3537 7.4604 7.4604 8.0567 8.0567 8.6417 8.6417 9.2323 9.2323 10.4244 10.4244 10.4851 10.4851 12.2012 12.2012 13.0047 13.0047 13.1682 13.1682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 1.5156 0.5556 ( 2702 PWs) bands (ev): -31.3214 -31.3214 -31.3091 -31.3091 -12.4688 -12.4688 -12.4335 -12.4335 -11.1225 -11.1225 -11.0766 -11.0766 -11.0156 -11.0156 -10.9735 -10.9735 -0.5615 -0.5615 -0.4027 -0.4027 3.5243 3.5243 5.3547 5.3547 6.4741 6.4741 6.8170 6.8170 7.6991 7.6991 8.7536 8.7536 9.1246 9.1246 10.0464 10.0464 10.6539 10.6539 10.9819 10.9819 13.4263 13.4263 14.3240 14.3249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 1.5156 0.8334 ( 2703 PWs) bands (ev): -31.3135 -31.3135 -31.3014 -31.3014 -12.4924 -12.4924 -12.4673 -12.4673 -11.1650 -11.1650 -11.1444 -11.1444 -11.0285 -11.0285 -10.9638 -10.9638 -0.4363 -0.4363 -0.3689 -0.3689 3.4887 3.4887 5.6671 5.6671 6.4445 6.4445 6.6180 6.6180 7.3404 7.3404 8.8205 8.8205 9.2313 9.2313 9.7667 9.7667 9.9263 9.9263 10.8569 10.8569 13.5466 13.5466 15.2466 15.2475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3608 0.0000 ( 2703 PWs) bands (ev): -31.3563 -31.3563 -31.3372 -31.3372 -12.4018 -12.4018 -12.3238 -12.3238 -11.0752 -11.0752 -10.9550 -10.9550 -10.8279 -10.8279 -10.8141 -10.8141 -1.3813 -1.3813 -0.9361 -0.9361 3.5016 3.5016 5.5403 5.5403 7.2576 7.2576 8.2522 8.2522 9.0601 9.0601 9.5107 9.5107 10.2358 10.2358 10.3370 10.3370 10.7214 10.7214 10.9113 10.9113 11.3201 11.3201 13.2112 13.2113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3608 0.2778 ( 2695 PWs) bands (ev): -31.3518 -31.3518 -31.3329 -31.3329 -12.4136 -12.4136 -12.3426 -12.3426 -11.0858 -11.0858 -10.9840 -10.9840 -10.8657 -10.8657 -10.8360 -10.8360 -1.1892 -1.1892 -0.7720 -0.7720 3.4535 3.4535 5.5912 5.5912 7.1449 7.1449 7.5443 7.5443 8.4045 8.4045 9.4337 9.4337 10.1748 10.1748 10.2749 10.2749 10.6090 10.6090 11.4315 11.4315 11.9987 11.9987 12.8516 12.8516 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0213 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3608 0.5556 ( 2714 PWs) bands (ev): -31.3417 -31.3417 -31.3230 -31.3230 -12.4462 -12.4462 -12.3928 -12.3928 -11.1411 -11.1411 -11.0796 -11.0796 -10.9049 -10.9049 -10.8396 -10.8396 -0.7427 -0.7427 -0.3986 -0.3986 3.3398 3.3398 5.6998 5.6998 6.4653 6.4653 6.8324 6.8324 7.5470 7.5470 9.1447 9.1447 9.8813 9.8813 10.1379 10.1379 10.6284 10.6284 11.5840 11.5840 13.1500 13.1500 13.3310 13.3310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2467 0.2467 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3608 0.8334 ( 2722 PWs) bands (ev): -31.3336 -31.3336 -31.3151 -31.3151 -12.4787 -12.4787 -12.4419 -12.4419 -11.2016 -11.2016 -11.1571 -11.1571 -10.9049 -10.9049 -10.8277 -10.8277 -0.3612 -0.3612 -0.0909 -0.0909 3.2434 3.2434 5.7483 5.7483 5.8046 5.8046 6.5962 6.5962 6.9855 6.9855 8.8684 8.8684 9.6959 9.6959 10.3211 10.3211 10.6699 10.6699 10.9612 10.9612 13.4891 13.4891 14.3070 14.3070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0928-0.0000 ( 2709 PWs) bands (ev): -31.3654 -31.3654 -31.3424 -31.3424 -12.3968 -12.3968 -12.2974 -12.2974 -11.0722 -11.0722 -10.9393 -10.9393 -10.7819 -10.7819 -10.7525 -10.7525 -1.6223 -1.6223 -1.0466 -1.0466 3.3730 3.3730 5.7204 5.7204 8.0964 8.0964 8.3497 8.3497 9.4785 9.4785 9.9830 9.9830 10.0860 10.0860 10.4030 10.4030 10.5035 10.5035 10.7765 10.7765 11.0106 11.0106 13.3095 13.3096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9370 0.9370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0928 0.2778 ( 2708 PWs) bands (ev): -31.3609 -31.3609 -31.3380 -31.3380 -12.4094 -12.4094 -12.3194 -12.3194 -11.0943 -11.0943 -10.9799 -10.9799 -10.8110 -10.8110 -10.7660 -10.7660 -1.3957 -1.3957 -0.8432 -0.8432 3.3167 3.3167 5.7576 5.7576 7.5526 7.5526 7.8877 7.8877 8.5361 8.5361 9.9624 9.9624 10.1256 10.1256 10.4368 10.4368 10.7551 10.7551 10.9092 10.9092 11.3633 11.3633 12.9089 12.9089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4483 0.4483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0928 0.5556 ( 2707 PWs) bands (ev): -31.3507 -31.3507 -31.3281 -31.3281 -12.4446 -12.4446 -12.3776 -12.3776 -11.1648 -11.1648 -11.0823 -11.0823 -10.8405 -10.8405 -10.7679 -10.7679 -0.8527 -0.8527 -0.3609 -0.3609 3.1875 3.1875 5.8358 5.8358 6.3278 6.3278 7.3033 7.3033 7.4287 7.4287 9.3833 9.3833 9.7400 9.7400 10.3765 10.3765 11.1273 11.1273 11.1869 11.1869 12.7646 12.7646 13.0028 13.0028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0928 0.8334 ( 2730 PWs) bands (ev): -31.3425 -31.3425 -31.3201 -31.3201 -12.4797 -12.4797 -12.4335 -12.4335 -11.2282 -11.2282 -11.1592 -11.1592 -10.8418 -10.8418 -10.7589 -10.7589 -0.3617 -0.3617 0.0651 0.0651 3.0846 3.0846 5.4642 5.4642 5.9157 5.9157 6.4691 6.4691 7.0853 7.0853 8.9044 8.9044 9.6280 9.6280 10.3319 10.3319 11.1090 11.1090 11.6270 11.6270 13.2483 13.2483 13.9125 13.9126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1753-0.0000 ( 2701 PWs) bands (ev): -31.3586 -31.3586 -31.3349 -31.3349 -12.4155 -12.4155 -12.3126 -12.3126 -11.0937 -11.0937 -10.9326 -10.9326 -10.8273 -10.8273 -10.8142 -10.8142 -1.4837 -1.4837 -0.7966 -0.7966 3.2949 3.2949 5.8533 5.8533 7.2666 7.2666 8.2317 8.2317 9.1533 9.1533 9.3082 9.3082 10.0013 10.0013 10.5051 10.5051 10.5478 10.5478 10.9368 10.9368 11.2388 11.2388 13.2554 13.2554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1753 0.2778 ( 2702 PWs) bands (ev): -31.3541 -31.3541 -31.3306 -31.3306 -12.4263 -12.4263 -12.3323 -12.3323 -11.1045 -11.1045 -10.9648 -10.9648 -10.8633 -10.8633 -10.8345 -10.8345 -1.2893 -1.2893 -0.6330 -0.6330 3.2431 3.2431 5.9049 5.9049 7.1668 7.1668 7.5090 7.5090 8.5015 8.5015 9.2587 9.2587 9.9767 9.9767 10.2496 10.2496 10.5454 10.5454 11.5349 11.5349 11.8692 11.8692 13.0120 13.0120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1753 0.5556 ( 2713 PWs) bands (ev): -31.3440 -31.3440 -31.3207 -31.3207 -12.4568 -12.4568 -12.3848 -12.3848 -11.1574 -11.1574 -11.0668 -11.0668 -10.9039 -10.9039 -10.8328 -10.8328 -0.8363 -0.8363 -0.2613 -0.2613 3.1217 3.1217 5.9821 5.9821 6.4565 6.4565 6.8927 6.8927 7.6412 7.6412 9.0136 9.0136 9.6781 9.6781 10.0962 10.0962 10.5217 10.5217 11.7769 11.7769 13.1260 13.1260 13.2956 13.2956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8756 0.8756 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1753 0.8334 ( 2714 PWs) bands (ev): -31.3358 -31.3358 -31.3128 -31.3128 -12.4876 -12.4876 -12.4356 -12.4356 -11.2160 -11.2160 -11.1454 -11.1454 -10.9065 -10.9065 -10.8193 -10.8193 -0.4476 -0.4476 0.0440 0.0440 3.0202 3.0202 5.6471 5.6471 6.1695 6.1695 6.7203 6.7203 7.0411 7.0411 8.7598 8.7598 9.5096 9.5096 10.1434 10.1434 10.6672 10.6672 11.1654 11.1654 13.3865 13.3865 14.2510 14.2510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1803 0.1803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4433-0.0000 ( 2692 PWs) bands (ev): -31.3397 -31.3397 -31.3190 -31.3190 -12.4571 -12.4571 -12.3732 -12.3732 -11.1656 -11.1656 -11.0271 -11.0271 -10.8743 -10.8743 -10.8556 -10.8556 -1.0204 -1.0204 -0.2853 -0.2853 3.2610 3.2610 5.3834 5.3834 6.5310 6.5310 7.8422 7.8422 8.1632 8.1632 8.4429 8.4429 9.4376 9.4376 10.1171 10.1171 10.5742 10.5742 11.6391 11.6391 12.5567 12.5567 13.4552 13.4552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6025 0.6025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4433 0.2778 ( 2708 PWs) bands (ev): -31.3354 -31.3354 -31.3147 -31.3147 -12.4639 -12.4639 -12.3858 -12.3858 -11.1553 -11.1553 -11.0244 -11.0244 -10.9289 -10.9289 -10.9018 -10.9018 -0.9247 -0.9247 -0.2389 -0.2389 3.2397 3.2397 5.4490 5.4490 6.5271 6.5271 7.3980 7.3980 8.2072 8.2072 8.3922 8.3922 9.5528 9.5528 9.8753 9.8753 10.3102 10.3102 12.0940 12.0940 12.9726 12.9726 13.3920 13.3920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4433 0.5556 ( 2702 PWs) bands (ev): -31.3255 -31.3255 -31.3051 -31.3051 -12.4843 -12.4843 -12.4209 -12.4209 -11.1496 -11.1496 -11.0659 -11.0659 -11.0220 -11.0220 -10.9455 -10.9455 -0.7346 -0.7346 -0.1650 -0.1650 3.1945 3.1945 5.6690 5.6690 6.4643 6.4643 6.9695 6.9695 7.8697 7.8697 8.5109 8.5109 9.3125 9.3125 9.9367 9.9367 10.0161 10.0161 11.4189 11.4189 13.2052 13.2052 14.2694 14.2700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.4433 0.8334 ( 2710 PWs) bands (ev): -31.3175 -31.3175 -31.2973 -31.2973 -12.5061 -12.5061 -12.4567 -12.4567 -11.1835 -11.1835 -11.1376 -11.1376 -11.0398 -11.0398 -10.9359 -10.9359 -0.6096 -0.6096 -0.1342 -0.1342 3.1620 3.1620 6.0061 6.0061 6.3123 6.3123 6.8437 6.8437 7.5797 7.5797 8.5908 8.5908 9.1684 9.1684 9.6868 9.6868 10.2178 10.2178 10.5365 10.5365 13.0966 13.0966 15.0179 15.0179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.9485 0.0000 ( 2692 PWs) bands (ev): -31.3080 -31.3080 -31.3012 -31.3012 -12.5257 -12.5257 -12.5090 -12.5090 -11.2610 -11.2610 -11.2254 -11.2254 -10.8574 -10.8574 -10.8368 -10.8368 -0.0019 -0.0019 0.3375 0.3375 3.3970 3.3970 3.7118 3.7118 6.1997 6.1997 7.1337 7.1337 7.2962 7.2962 7.5257 7.5257 8.7925 8.7925 9.7688 9.7688 11.7187 11.7187 12.2959 12.2959 12.4580 12.4580 13.1665 13.1665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.9485 0.2778 ( 2704 PWs) bands (ev): -31.3039 -31.3039 -31.2970 -31.2970 -12.5268 -12.5268 -12.5093 -12.5093 -11.2492 -11.2492 -11.2185 -11.2185 -10.9079 -10.9079 -10.8811 -10.8811 -0.1738 -0.1738 0.1547 0.1547 3.5555 3.5555 3.8877 3.8877 6.3528 6.3528 7.3162 7.3162 7.4836 7.4836 7.7128 7.7128 8.8664 8.8664 9.5403 9.5403 10.9335 10.9335 11.3383 11.3383 12.7766 12.7766 14.7257 14.7261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.9485 0.5556 ( 2700 PWs) bands (ev): -31.2944 -31.2944 -31.2876 -31.2876 -12.5331 -12.5331 -12.5155 -12.5155 -11.2282 -11.2282 -11.2133 -11.2133 -11.0037 -11.0037 -10.9628 -10.9628 -0.5368 -0.5368 -0.2284 -0.2284 3.9287 3.9287 4.2867 4.2867 6.7391 6.7391 7.7296 7.7296 7.8154 7.8154 7.9893 7.9893 9.0891 9.0891 9.3140 9.3140 9.5529 9.5529 10.7482 10.7482 13.1033 13.1033 14.7189 14.7189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.9485 0.8334 ( 2700 PWs) bands (ev): -31.2868 -31.2868 -31.2801 -31.2801 -12.5426 -12.5426 -12.5271 -12.5271 -11.2262 -11.2262 -11.2250 -11.2250 -11.0559 -11.0559 -11.0014 -11.0014 -0.8084 -0.8084 -0.5126 -0.5126 4.2603 4.2603 4.6060 4.6060 7.1178 7.1178 7.9106 7.9106 7.9524 7.9524 8.1662 8.1662 8.6390 8.6390 9.4156 9.4156 9.5926 9.5926 10.1276 10.1276 13.4330 13.4330 15.2372 15.2388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4112 0.4112 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6805 0.0000 ( 2691 PWs) bands (ev): -31.3170 -31.3170 -31.3068 -31.3068 -12.5012 -12.5012 -12.4654 -12.4654 -11.2336 -11.2336 -11.1723 -11.1723 -10.8659 -10.8659 -10.8466 -10.8466 -0.3263 -0.3263 0.1009 0.1009 3.4454 3.4454 4.1951 4.1951 6.2380 6.2380 7.4390 7.4390 7.4770 7.4770 7.7359 7.7359 8.9060 8.9060 9.9392 9.9392 11.3577 11.3577 11.8803 11.8803 13.2276 13.2276 13.7101 13.7101 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6805 0.2778 ( 2694 PWs) bands (ev): -31.3127 -31.3127 -31.3026 -31.3026 -12.5039 -12.5039 -12.4695 -12.4695 -11.2209 -11.2209 -11.1655 -11.1655 -10.9183 -10.9183 -10.8930 -10.8930 -0.3889 -0.3889 -0.0045 -0.0045 3.4927 3.4927 4.3516 4.3516 6.3553 6.3553 7.3093 7.3093 7.7958 7.7958 7.8285 7.8285 8.9347 8.9347 9.8038 9.8038 10.6793 10.6793 11.7125 11.7125 12.9348 12.9348 14.2429 14.2429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6805 0.5556 ( 2695 PWs) bands (ev): -31.3032 -31.3032 -31.2931 -31.2931 -12.5143 -12.5143 -12.4846 -12.4846 -11.1988 -11.1988 -11.1636 -11.1636 -11.0179 -11.0179 -10.9742 -10.9742 -0.5605 -0.5605 -0.2458 -0.2458 3.6310 3.6310 4.7805 4.7805 6.6322 6.6322 7.3491 7.3491 7.9015 7.9015 8.1661 8.1661 8.9309 8.9309 9.6891 9.6891 9.9507 9.9507 10.7368 10.7368 13.2302 13.2302 14.9311 14.9312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.6805 0.8334 ( 2703 PWs) bands (ev): -31.2955 -31.2955 -31.2855 -31.2855 -12.5275 -12.5275 -12.5033 -12.5033 -11.2031 -11.2031 -11.1829 -11.1829 -11.0688 -11.0688 -11.0037 -11.0037 -0.7203 -0.7203 -0.4386 -0.4386 3.7641 3.7641 5.2314 5.2314 6.8844 6.8844 7.2383 7.2383 8.0243 8.0243 8.3868 8.3868 8.9389 8.9389 9.1796 9.1796 9.8003 9.8003 10.4018 10.4018 13.4234 13.4234 15.1079 15.1079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4124 0.0000 ( 2714 PWs) bands (ev): -31.3371 -31.3371 -31.3217 -31.3217 -12.4448 -12.4448 -12.3835 -12.3835 -11.1476 -11.1476 -11.0428 -11.0428 -10.8724 -10.8724 -10.8634 -10.8634 -0.9138 -0.9138 -0.4417 -0.4417 3.5016 3.5016 5.1554 5.1554 6.3736 6.3736 7.8991 7.8991 8.3185 8.3185 8.3411 8.3411 9.4215 9.4215 10.2068 10.2068 10.7767 10.7767 11.9894 11.9894 12.4889 12.4889 13.1960 13.1960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4124 0.2778 ( 2701 PWs) bands (ev): -31.3327 -31.3327 -31.3174 -31.3174 -12.4523 -12.4523 -12.3954 -12.3954 -11.1370 -11.1370 -11.0379 -11.0379 -10.9264 -10.9264 -10.9126 -10.9126 -0.8209 -0.8209 -0.3916 -0.3916 3.4734 3.4734 5.2265 5.2265 6.4102 6.4102 7.4234 7.4234 8.1092 8.1092 8.5278 8.5278 9.3828 9.3828 10.2504 10.2504 10.4228 10.4228 12.1834 12.1834 12.9536 12.9536 13.2371 13.2371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4124 0.5556 ( 2709 PWs) bands (ev): -31.3229 -31.3229 -31.3077 -31.3077 -12.4742 -12.4742 -12.4289 -12.4289 -11.1319 -11.1319 -11.0727 -11.0727 -11.0175 -11.0175 -10.9645 -10.9645 -0.6387 -0.6387 -0.3073 -0.3073 3.4179 3.4179 5.4583 5.4583 6.5028 6.5028 6.8172 6.8172 7.7520 7.7520 8.6428 8.6428 9.2338 9.2338 10.0045 10.0045 10.4457 10.4457 11.1132 11.1132 13.3898 13.3898 14.2474 14.2475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4124 0.8334 ( 2704 PWs) bands (ev): -31.3149 -31.3149 -31.3000 -31.3000 -12.4973 -12.4973 -12.4633 -12.4633 -11.1712 -11.1712 -11.1419 -11.1419 -11.0326 -11.0326 -10.9546 -10.9546 -0.5234 -0.5234 -0.2645 -0.2645 3.3838 3.3838 5.7874 5.7874 6.3987 6.3987 6.6675 6.6675 7.4133 7.4133 8.7172 8.7172 9.2838 9.2838 9.6641 9.6641 10.1159 10.1159 10.6948 10.6948 13.4347 13.4347 15.1569 15.1573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6230 0.6230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1444 0.0000 ( 2703 PWs) bands (ev): -31.3563 -31.3563 -31.3372 -31.3372 -12.4018 -12.4018 -12.3238 -12.3238 -11.0752 -11.0752 -10.9550 -10.9550 -10.8279 -10.8279 -10.8141 -10.8141 -1.3813 -1.3813 -0.9361 -0.9361 3.5016 3.5016 5.5403 5.5403 7.2576 7.2576 8.2522 8.2522 9.0601 9.0601 9.5107 9.5107 10.2358 10.2358 10.3370 10.3370 10.7214 10.7214 10.9113 10.9113 11.3201 11.3201 13.2112 13.2112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1444 0.2778 ( 2695 PWs) bands (ev): -31.3518 -31.3518 -31.3329 -31.3329 -12.4136 -12.4136 -12.3426 -12.3426 -11.0858 -11.0858 -10.9840 -10.9840 -10.8657 -10.8657 -10.8360 -10.8360 -1.1892 -1.1892 -0.7720 -0.7720 3.4535 3.4535 5.5912 5.5912 7.1449 7.1449 7.5443 7.5443 8.4045 8.4045 9.4337 9.4337 10.1748 10.1748 10.2749 10.2749 10.6090 10.6090 11.4315 11.4315 11.9987 11.9987 12.8516 12.8516 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0213 0.0213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1444 0.5556 ( 2714 PWs) bands (ev): -31.3417 -31.3417 -31.3230 -31.3230 -12.4462 -12.4462 -12.3928 -12.3928 -11.1411 -11.1411 -11.0796 -11.0796 -10.9049 -10.9049 -10.8396 -10.8396 -0.7427 -0.7427 -0.3986 -0.3986 3.3398 3.3398 5.6998 5.6998 6.4653 6.4653 6.8324 6.8324 7.5470 7.5470 9.1447 9.1447 9.8813 9.8813 10.1379 10.1379 10.6284 10.6284 11.5840 11.5840 13.1500 13.1500 13.3310 13.3310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2467 0.2467 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1444 0.8334 ( 2722 PWs) bands (ev): -31.3336 -31.3336 -31.3151 -31.3151 -12.4787 -12.4787 -12.4419 -12.4419 -11.2016 -11.2016 -11.1571 -11.1571 -10.9049 -10.9049 -10.8277 -10.8277 -0.3612 -0.3612 -0.0909 -0.0909 3.2434 3.2434 5.7483 5.7483 5.8046 5.8046 6.5962 6.5962 6.9855 6.9855 8.8684 8.8684 9.6959 9.6959 10.3211 10.3211 10.6699 10.6699 10.9612 10.9612 13.4891 13.4891 14.3070 14.3071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-2.0208 0.0000 ( 2718 PWs) bands (ev): -31.3641 -31.3641 -31.3438 -31.3438 -12.3880 -12.3880 -12.3046 -12.3046 -11.0609 -11.0609 -10.9523 -10.9523 -10.7831 -10.7831 -10.7524 -10.7524 -1.5560 -1.5560 -1.1322 -1.1322 3.4928 3.4928 5.5443 5.5443 8.0909 8.0909 8.3551 8.3551 9.4378 9.4378 10.0135 10.0135 10.2137 10.2137 10.4500 10.4500 10.7165 10.7165 10.7726 10.7726 10.8626 10.8626 13.2258 13.2258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-2.0208 0.2778 ( 2694 PWs) bands (ev): -31.3595 -31.3595 -31.3394 -31.3394 -12.4013 -12.4013 -12.3260 -12.3260 -11.0831 -11.0831 -10.9914 -10.9914 -10.8124 -10.8124 -10.7669 -10.7669 -1.3308 -1.3308 -0.9288 -0.9288 3.4412 3.4412 5.5744 5.5744 7.5731 7.5731 7.8796 7.8796 8.4796 8.4796 10.0945 10.0945 10.2392 10.2392 10.6348 10.6348 10.6661 10.6661 10.7731 10.7731 11.4120 11.4120 12.8070 12.8070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8886 0.8886 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-2.0208 0.5556 ( 2698 PWs) bands (ev): -31.3493 -31.3493 -31.3294 -31.3294 -12.4379 -12.4379 -12.3826 -12.3826 -11.1548 -11.1548 -11.0916 -11.0916 -10.8408 -10.8408 -10.7709 -10.7709 -0.7923 -0.7923 -0.4458 -0.4458 3.3207 3.3207 5.6394 5.6394 6.3681 6.3681 7.2246 7.2246 7.4162 7.4162 9.4463 9.4463 9.8387 9.8387 10.6372 10.6372 11.0120 11.0120 11.0457 11.0457 12.8994 12.8994 12.9136 12.9136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-2.0208 0.8334 ( 2726 PWs) bands (ev): -31.3412 -31.3412 -31.3214 -31.3214 -12.4741 -12.4741 -12.4374 -12.4374 -11.2187 -11.2187 -11.1680 -11.1680 -10.8411 -10.8411 -10.7627 -10.7627 -0.3075 -0.3075 -0.0178 -0.0178 3.2226 3.2226 5.5336 5.5336 5.6934 5.6934 6.3814 6.3814 7.0709 7.0709 8.9550 8.9550 9.7076 9.7076 10.5798 10.5798 10.9755 10.9755 11.5574 11.5574 13.2004 13.2004 13.8714 13.8714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.1228 ev ! total energy = -204.39846508 Ry Harris-Foulkes estimate = -204.39846508 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -26.48258334 Ry hartree contribution = 29.34402271 Ry xc contribution = -50.64007501 Ry ewald contribution = -156.61956167 Ry smearing contrib. (-TS) = -0.00026777 Ry convergence has been achieved in 10 iterations Writing output data file YBC.save init_run : 6.00s CPU 6.36s WALL ( 1 calls) electrons : 115.41s CPU 121.08s WALL ( 1 calls) Called by init_run: wfcinit : 5.67s CPU 5.92s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 97.18s CPU 102.37s WALL ( 10 calls) sum_band : 17.62s CPU 17.81s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.06s CPU 0.08s WALL ( 11 calls) newd : 0.48s CPU 0.49s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.25s WALL ( 2856 calls) cegterg : 93.98s CPU 95.56s WALL ( 1360 calls) Called by sum_band: sum_band:bec : 3.24s CPU 3.24s WALL ( 1360 calls) addusdens : 0.28s CPU 0.29s WALL ( 10 calls) Called by *egterg: h_psi : 68.21s CPU 69.24s WALL ( 5510 calls) s_psi : 2.74s CPU 2.75s WALL ( 5510 calls) g_psi : 0.10s CPU 0.10s WALL ( 4014 calls) cdiaghg : 22.36s CPU 22.62s WALL ( 5374 calls) cegterg:over : 1.78s CPU 1.92s WALL ( 4014 calls) cegterg:upda : 1.44s CPU 1.55s WALL ( 4014 calls) cegterg:last : 0.65s CPU 0.65s WALL ( 1360 calls) cdiaghg:chol : 1.32s CPU 1.31s WALL ( 5374 calls) cdiaghg:inve : 0.62s CPU 0.60s WALL ( 5374 calls) cdiaghg:para : 1.51s CPU 1.30s WALL ( 10748 calls) Called by h_psi: h_psi:vloc : 61.29s CPU 62.25s WALL ( 5510 calls) h_psi:vnl : 6.84s CPU 6.88s WALL ( 5510 calls) add_vuspsi : 3.36s CPU 3.35s WALL ( 5510 calls) General routines calbec : 4.48s CPU 4.55s WALL ( 6870 calls) fft : 0.12s CPU 0.14s WALL ( 325 calls) ffts : 0.02s CPU 0.01s WALL ( 84 calls) fftw : 65.48s CPU 66.51s WALL ( 775648 calls) interpolate : 0.04s CPU 0.05s WALL ( 84 calls) Parallel routines fft_scatter : 20.67s CPU 20.96s WALL ( 776057 calls) PWSCF : 2m 7.02s CPU 2m24.93s WALL This run was terminated on: 16:53:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=