Program PWSCF v.5.1.1 starts on 13Oct2015 at 16:20:10 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 35 10 1846 706 118 Max 67 36 11 1849 721 123 Sum 3205 1701 507 88703 34205 5781 bravais-lattice index = 14 lattice parameter (alat) = 11.2055 a.u. unit-cell volume = 896.7725 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.205458 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.608053 celldm(5)= -0.554052 celldm(6)= 0.162105 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.162105 0.986774 0.000000 ) a(3) = ( -0.554052 -0.525185 0.645916 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.164278 0.724205 ) b(2) = ( 0.000000 1.013404 0.823984 ) b(3) = ( 0.000000 0.000000 1.548189 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /home/autes/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. # 3 for P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 S 6.00 32.06500 S( 1.00) B 3.00 10.81100 B( 1.00) P 5.00 30.97380 P( 1.00) No symmetry 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class: E 1 -E -1 Cartesian axes number of k points= 76 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.2580315), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.5160630), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.7740946), wk = 0.0066667 k( 5) = ( 0.0000000 0.2026808 0.1647968), wk = 0.0133333 k( 6) = ( 0.0000000 0.2026808 0.4228284), wk = 0.0133333 k( 7) = ( 0.0000000 0.2026808 0.6808599), wk = 0.0133333 k( 8) = ( 0.0000000 0.2026808 -0.6092977), wk = 0.0133333 k( 9) = ( 0.0000000 0.2026808 -0.3512662), wk = 0.0133333 k( 10) = ( 0.0000000 0.2026808 -0.0932347), wk = 0.0133333 k( 11) = ( 0.0000000 0.4053615 0.3295937), wk = 0.0133333 k( 12) = ( 0.0000000 0.4053615 0.5876252), wk = 0.0133333 k( 13) = ( 0.0000000 0.4053615 0.8456567), wk = 0.0133333 k( 14) = ( 0.0000000 0.4053615 -0.4445009), wk = 0.0133333 k( 15) = ( 0.0000000 0.4053615 -0.1864693), wk = 0.0133333 k( 16) = ( 0.0000000 0.4053615 0.0715622), wk = 0.0133333 k( 17) = ( 0.2000000 -0.0328555 0.1448410), wk = 0.0133333 k( 18) = ( 0.2000000 -0.0328555 0.4028725), wk = 0.0133333 k( 19) = ( 0.2000000 -0.0328555 0.6609040), wk = 0.0133333 k( 20) = ( 0.2000000 -0.0328555 -0.6292536), wk = 0.0133333 k( 21) = ( 0.2000000 -0.0328555 -0.3712221), wk = 0.0133333 k( 22) = ( 0.2000000 -0.0328555 -0.1131905), wk = 0.0133333 k( 23) = ( 0.2000000 0.1698252 0.3096378), wk = 0.0133333 k( 24) = ( 0.2000000 0.1698252 0.5676693), wk = 0.0133333 k( 25) = ( 0.2000000 0.1698252 0.8257009), wk = 0.0133333 k( 26) = ( 0.2000000 0.1698252 -0.4644567), wk = 0.0133333 k( 27) = ( 0.2000000 0.1698252 -0.2064252), wk = 0.0133333 k( 28) = ( 0.2000000 0.1698252 0.0516063), wk = 0.0133333 k( 29) = ( 0.2000000 0.3725060 0.4744347), wk = 0.0133333 k( 30) = ( 0.2000000 0.3725060 0.7324662), wk = 0.0133333 k( 31) = ( 0.2000000 0.3725060 0.9904977), wk = 0.0133333 k( 32) = ( 0.2000000 0.3725060 -0.2996599), wk = 0.0133333 k( 33) = ( 0.2000000 0.3725060 -0.0416284), wk = 0.0133333 k( 34) = ( 0.2000000 0.3725060 0.2164032), wk = 0.0133333 k( 35) = ( 0.2000000 -0.4382170 -0.1847527), wk = 0.0133333 k( 36) = ( 0.2000000 -0.4382170 0.0732788), wk = 0.0133333 k( 37) = ( 0.2000000 -0.4382170 0.3313103), wk = 0.0133333 k( 38) = ( 0.2000000 -0.4382170 -0.9588473), wk = 0.0133333 k( 39) = ( 0.2000000 -0.4382170 -0.7008158), wk = 0.0133333 k( 40) = ( 0.2000000 -0.4382170 -0.4427842), wk = 0.0133333 k( 41) = ( 0.2000000 -0.2355363 -0.0199559), wk = 0.0133333 k( 42) = ( 0.2000000 -0.2355363 0.2380757), wk = 0.0133333 k( 43) = ( 0.2000000 -0.2355363 0.4961072), wk = 0.0133333 k( 44) = ( 0.2000000 -0.2355363 -0.7940504), wk = 0.0133333 k( 45) = ( 0.2000000 -0.2355363 -0.5360189), wk = 0.0133333 k( 46) = ( 0.2000000 -0.2355363 -0.2779874), wk = 0.0133333 k( 47) = ( 0.4000000 -0.0657111 0.2896820), wk = 0.0133333 k( 48) = ( 0.4000000 -0.0657111 0.5477135), wk = 0.0133333 k( 49) = ( 0.4000000 -0.0657111 0.8057450), wk = 0.0133333 k( 50) = ( 0.4000000 -0.0657111 -0.4844126), wk = 0.0133333 k( 51) = ( 0.4000000 -0.0657111 -0.2263811), wk = 0.0133333 k( 52) = ( 0.4000000 -0.0657111 0.0316504), wk = 0.0133333 k( 53) = ( 0.4000000 0.1369697 0.4544788), wk = 0.0133333 k( 54) = ( 0.4000000 0.1369697 0.7125103), wk = 0.0133333 k( 55) = ( 0.4000000 0.1369697 0.9705419), wk = 0.0133333 k( 56) = ( 0.4000000 0.1369697 -0.3196158), wk = 0.0133333 k( 57) = ( 0.4000000 0.1369697 -0.0615842), wk = 0.0133333 k( 58) = ( 0.4000000 0.1369697 0.1964473), wk = 0.0133333 k( 59) = ( 0.4000000 0.3396504 0.6192757), wk = 0.0133333 k( 60) = ( 0.4000000 0.3396504 0.8773072), wk = 0.0133333 k( 61) = ( 0.4000000 0.3396504 1.1353387), wk = 0.0133333 k( 62) = ( 0.4000000 0.3396504 -0.1548189), wk = 0.0133333 k( 63) = ( 0.4000000 0.3396504 0.1032126), wk = 0.0133333 k( 64) = ( 0.4000000 0.3396504 0.3612441), wk = 0.0133333 k( 65) = ( 0.4000000 -0.4710726 -0.0399117), wk = 0.0133333 k( 66) = ( 0.4000000 -0.4710726 0.2181198), wk = 0.0133333 k( 67) = ( 0.4000000 -0.4710726 0.4761513), wk = 0.0133333 k( 68) = ( 0.4000000 -0.4710726 -0.8140063), wk = 0.0133333 k( 69) = ( 0.4000000 -0.4710726 -0.5559748), wk = 0.0133333 k( 70) = ( 0.4000000 -0.4710726 -0.2979433), wk = 0.0133333 k( 71) = ( 0.4000000 -0.2683918 0.1248851), wk = 0.0133333 k( 72) = ( 0.4000000 -0.2683918 0.3829166), wk = 0.0133333 k( 73) = ( 0.4000000 -0.2683918 0.6409482), wk = 0.0133333 k( 74) = ( 0.4000000 -0.2683918 -0.6492095), wk = 0.0133333 k( 75) = ( 0.4000000 -0.2683918 -0.3911779), wk = 0.0133333 k( 76) = ( 0.4000000 -0.2683918 -0.1331464), wk = 0.0133333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0133333 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0133333 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0133333 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0133333 k( 9) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0133333 k( 10) = ( 0.0000000 0.2000000 -0.1666667), wk = 0.0133333 k( 11) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0133333 k( 12) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0133333 k( 13) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0133333 k( 14) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0133333 k( 15) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0133333 k( 16) = ( 0.0000000 0.4000000 -0.1666667), wk = 0.0133333 k( 17) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0133333 k( 18) = ( 0.2000000 -0.0000000 0.1666667), wk = 0.0133333 k( 19) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0133333 k( 20) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0133333 k( 21) = ( 0.2000000 -0.0000000 -0.3333333), wk = 0.0133333 k( 22) = ( 0.2000000 -0.0000000 -0.1666667), wk = 0.0133333 k( 23) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0133333 k( 24) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0133333 k( 25) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0133333 k( 26) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0133333 k( 27) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0133333 k( 28) = ( 0.2000000 0.2000000 -0.1666667), wk = 0.0133333 k( 29) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0133333 k( 30) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0133333 k( 31) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0133333 k( 32) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0133333 k( 33) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0133333 k( 34) = ( 0.2000000 0.4000000 -0.1666667), wk = 0.0133333 k( 35) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0133333 k( 36) = ( 0.2000000 -0.4000000 0.1666667), wk = 0.0133333 k( 37) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0133333 k( 38) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 39) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0133333 k( 40) = ( 0.2000000 -0.4000000 -0.1666667), wk = 0.0133333 k( 41) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0133333 k( 42) = ( 0.2000000 -0.2000000 0.1666667), wk = 0.0133333 k( 43) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0133333 k( 44) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0133333 k( 45) = ( 0.2000000 -0.2000000 -0.3333333), wk = 0.0133333 k( 46) = ( 0.2000000 -0.2000000 -0.1666667), wk = 0.0133333 k( 47) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0133333 k( 48) = ( 0.4000000 -0.0000000 0.1666667), wk = 0.0133333 k( 49) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0133333 k( 50) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0133333 k( 51) = ( 0.4000000 -0.0000000 -0.3333333), wk = 0.0133333 k( 52) = ( 0.4000000 -0.0000000 -0.1666667), wk = 0.0133333 k( 53) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0133333 k( 54) = ( 0.4000000 0.2000000 0.1666667), wk = 0.0133333 k( 55) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0133333 k( 56) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0133333 k( 57) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0133333 k( 58) = ( 0.4000000 0.2000000 -0.1666667), wk = 0.0133333 k( 59) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0133333 k( 60) = ( 0.4000000 0.4000000 0.1666667), wk = 0.0133333 k( 61) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0133333 k( 62) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0133333 k( 63) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0133333 k( 64) = ( 0.4000000 0.4000000 -0.1666667), wk = 0.0133333 k( 65) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0133333 k( 66) = ( 0.4000000 -0.4000000 0.1666667), wk = 0.0133333 k( 67) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0133333 k( 68) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0133333 k( 69) = ( 0.4000000 -0.4000000 -0.3333333), wk = 0.0133333 k( 70) = ( 0.4000000 -0.4000000 -0.1666667), wk = 0.0133333 k( 71) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0133333 k( 72) = ( 0.4000000 -0.2000000 0.1666667), wk = 0.0133333 k( 73) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0133333 k( 74) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0133333 k( 75) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0133333 k( 76) = ( 0.4000000 -0.2000000 -0.1666667), wk = 0.0133333 Dense grid: 88703 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 34205 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 196, 40) NL pseudopotentials 0.28 Mb ( 98, 184) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.01 Mb ( 1849) G-vector shells 0.01 Mb ( 1715) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.48 Mb ( 196, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.22 Mb ( 184, 2, 40) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 31.99943, renormalised to 32.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 43.6 secs per-process dynamical memory: 54.4 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.45E-04, avg # of iterations = 1.1 total cpu time spent up to now is 77.3 secs total energy = -104.16575951 Ry Harris-Foulkes estimate = -104.27491855 Ry estimated scf accuracy < 0.31140519 Ry iteration # 2 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.73E-04, avg # of iterations = 1.4 total cpu time spent up to now is 91.1 secs total energy = -104.18086946 Ry Harris-Foulkes estimate = -104.19445080 Ry estimated scf accuracy < 0.05336068 Ry iteration # 3 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 2.9 total cpu time spent up to now is 108.8 secs total energy = -104.18605294 Ry Harris-Foulkes estimate = -104.18857657 Ry estimated scf accuracy < 0.01370038 Ry iteration # 4 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.28E-05, avg # of iterations = 1.6 total cpu time spent up to now is 122.4 secs total energy = -104.18681643 Ry Harris-Foulkes estimate = -104.18697627 Ry estimated scf accuracy < 0.00323013 Ry iteration # 5 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 2.1 total cpu time spent up to now is 136.9 secs total energy = -104.18686594 Ry Harris-Foulkes estimate = -104.18713626 Ry estimated scf accuracy < 0.00052635 Ry iteration # 6 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 3.1 total cpu time spent up to now is 156.3 secs total energy = -104.18691477 Ry Harris-Foulkes estimate = -104.18720033 Ry estimated scf accuracy < 0.00062926 Ry iteration # 7 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 2.0 total cpu time spent up to now is 171.9 secs total energy = -104.18703281 Ry Harris-Foulkes estimate = -104.18703176 Ry estimated scf accuracy < 0.00000341 Ry iteration # 8 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 3.0 total cpu time spent up to now is 191.7 secs total energy = -104.18703255 Ry Harris-Foulkes estimate = -104.18703597 Ry estimated scf accuracy < 0.00000808 Ry iteration # 9 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 2.7 total cpu time spent up to now is 208.4 secs total energy = -104.18703400 Ry Harris-Foulkes estimate = -104.18703396 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 43.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 3.2 total cpu time spent up to now is 228.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4269 PWs) bands (ev): -12.4075 -12.4075 -9.4849 -9.4849 -8.9027 -8.9027 -8.5899 -8.5899 -6.2571 -6.2571 -2.8425 -2.8425 -2.1970 -2.1970 -1.4048 -1.4048 -1.2772 -1.2772 -0.0562 -0.0562 0.0339 0.0339 1.2437 1.2437 1.9164 1.9164 2.8109 2.8109 3.0227 3.0227 3.0484 3.0484 5.6004 5.6004 6.2234 6.2235 7.6988 7.6988 8.5340 8.5340 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2580 ( 4270 PWs) bands (ev): -12.2751 -12.2751 -9.8505 -9.8504 -8.9347 -8.9336 -8.6340 -8.6328 -5.8094 -5.8093 -2.7258 -2.7249 -2.1075 -2.1057 -1.6807 -1.6679 -1.6086 -1.5958 0.3362 0.3507 0.5176 0.5336 1.2900 1.2971 1.4856 1.4898 2.5803 2.5910 2.8317 2.8463 2.9908 2.9979 5.6821 5.6891 6.5108 6.5164 7.5104 7.5176 7.8993 7.9065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5161 ( 4286 PWs) bands (ev): -11.8989 -11.8989 -10.5636 -10.5635 -8.9737 -8.9721 -8.7485 -8.7468 -4.9682 -4.9681 -2.6480 -2.6465 -2.1763 -2.1671 -1.8555 -1.8452 -1.6000 -1.5963 0.1415 0.1480 0.9468 0.9630 1.0227 1.0385 1.9891 1.9912 2.4727 2.5070 2.6188 2.6478 2.9585 2.9614 5.3320 5.3445 6.5418 6.5500 6.9197 6.9270 7.6122 7.6207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7741 ( 4282 PWs) bands (ev): -11.4458 -11.4458 -11.1477 -11.1477 -8.9676 -8.9676 -8.8304 -8.8304 -4.5241 -4.5241 -2.6781 -2.6781 -2.2260 -2.2260 -1.9989 -1.9989 -1.2776 -1.2776 -0.3090 -0.3090 0.9214 0.9214 1.0731 1.0731 2.2949 2.2949 2.5971 2.5971 2.8191 2.8191 3.0111 3.0111 5.0189 5.0189 6.3885 6.3885 6.4458 6.4458 7.5584 7.5584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2027 0.1648 ( 4279 PWs) bands (ev): -12.2300 -12.2300 -9.9882 -9.9881 -8.9057 -8.9045 -8.6528 -8.6514 -5.6525 -5.6524 -2.7318 -2.7317 -2.0322 -2.0292 -1.7364 -1.7263 -1.6417 -1.6339 0.4260 0.4393 0.6956 0.7119 1.0701 1.0734 1.3601 1.3638 2.6737 2.6972 2.8125 2.8210 2.8910 2.9067 5.6323 5.6408 6.4625 6.4717 7.4298 7.4397 7.7864 7.7977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2027 0.4228 ( 4268 PWs) bands (ev): -11.8394 -11.8394 -10.7117 -10.7116 -8.9246 -8.9229 -8.7207 -8.7189 -4.8141 -4.8140 -2.6515 -2.6503 -2.1414 -2.1338 -1.9531 -1.9462 -1.5628 -1.5602 -0.0752 -0.0725 0.9447 0.9555 1.1223 1.1346 1.7031 1.7088 2.5537 2.5614 2.7046 2.7253 2.9273 2.9466 5.3627 5.3706 6.6016 6.6118 6.9909 6.9985 7.3471 7.3597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2027 0.6809 ( 4265 PWs) bands (ev): -11.4771 -11.4771 -11.1244 -11.1243 -8.9549 -8.9545 -8.8281 -8.8277 -4.5079 -4.5078 -2.6082 -2.6063 -2.2249 -2.2200 -2.0415 -2.0356 -1.3634 -1.3612 -0.2659 -0.2625 0.9507 0.9523 1.1184 1.1243 2.0613 2.0784 2.6431 2.6645 2.7609 2.7819 2.9853 3.0043 5.0265 5.0284 6.3568 6.3725 6.6792 6.6957 7.2785 7.2830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2027-0.6093 ( 4270 PWs) bands (ev): -11.9347 -11.9347 -10.4340 -10.4340 -9.0256 -9.0243 -8.8077 -8.8061 -5.1022 -5.1021 -2.4816 -2.4808 -2.2317 -2.2248 -1.7700 -1.7623 -1.6103 -1.6079 0.4546 0.4646 0.8776 0.8945 0.9757 0.9800 2.0256 2.0380 2.2502 2.2646 2.5086 2.5180 3.2081 3.2112 5.1885 5.1981 6.7189 6.7266 6.7990 6.8061 7.3782 7.3887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2027-0.3513 ( 4272 PWs) bands (ev): -12.2623 -12.2623 -9.7365 -9.7363 -9.0306 -9.0299 -8.7104 -8.7095 -5.9414 -5.9413 -2.5472 -2.5455 -2.1321 -2.1306 -1.6537 -1.6481 -1.3222 -1.3161 0.2479 0.2525 0.4989 0.5044 1.3640 1.3737 1.7671 1.7721 1.9881 1.9973 2.6599 2.6664 3.3134 3.3156 5.6182 5.6236 6.8655 6.8691 7.2811 7.2910 7.7289 7.7374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2027-0.0932 ( 4273 PWs) bands (ev): -12.3716 -12.3716 -9.5048 -9.5046 -8.9548 -8.9545 -8.6509 -8.6506 -6.2344 -6.2342 -2.7143 -2.7130 -2.1638 -2.1625 -1.4342 -1.4305 -1.2075 -1.2036 -0.0226 -0.0191 0.1534 0.1572 1.3601 1.3612 1.8163 1.8221 2.3832 2.3912 2.8817 2.8842 3.1951 3.1972 5.6467 5.6510 6.4784 6.4821 7.5248 7.5316 8.1677 8.1746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4054 0.3296 ( 4272 PWs) bands (ev): -11.7245 -11.7244 -10.8814 -10.8813 -8.8885 -8.8869 -8.7716 -8.7699 -4.6474 -4.6473 -2.6628 -2.6611 -2.1624 -2.1525 -1.9081 -1.8987 -1.4632 -1.4600 -0.1892 -0.1886 0.8910 0.9019 1.0943 1.1071 1.6749 1.6825 2.4343 2.4383 2.7534 2.7685 3.0027 3.0159 5.2202 5.2248 6.6722 6.6787 6.9229 6.9326 7.2038 7.2178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4054 0.5876 ( 4272 PWs) bands (ev): -11.5815 -11.5814 -11.0342 -11.0341 -8.9098 -8.9097 -8.8176 -8.8174 -4.5317 -4.5315 -2.6182 -2.6163 -2.1227 -2.1197 -2.0357 -2.0338 -1.4307 -1.4298 -0.2056 -0.2017 0.9418 0.9471 1.0806 1.0858 1.7733 1.7818 2.5238 2.5389 2.8413 2.8529 2.9543 2.9671 5.0664 5.0676 6.4987 6.5084 6.8921 6.9010 7.1217 7.1330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4054 0.8457 ( 4272 PWs) bands (ev): -12.0056 -12.0055 -10.2980 -10.2980 -9.0335 -9.0324 -8.8083 -8.8071 -5.2667 -5.2666 -2.4432 -2.4419 -2.0574 -2.0529 -1.7736 -1.7682 -1.6392 -1.6317 0.6729 0.6904 0.7613 0.7801 0.9793 0.9843 1.6919 1.6976 2.2160 2.2208 2.6354 2.6445 3.1854 3.1882 5.1049 5.1082 6.8010 6.8122 6.8885 6.8929 7.3158 7.3292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4054-0.4445 ( 4273 PWs) bands (ev): -12.2514 -12.2514 -9.6363 -9.6361 -9.1229 -9.1225 -8.7580 -8.7574 -6.0658 -6.0658 -2.4902 -2.4898 -1.8957 -1.8953 -1.6278 -1.6233 -1.1146 -1.1098 0.0712 0.0721 0.6827 0.6843 1.3174 1.3204 1.4821 1.4923 1.9260 1.9330 2.5442 2.5456 3.4991 3.4993 5.5536 5.5554 7.0999 7.1019 7.2161 7.2166 7.6191 7.6224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4054-0.1865 ( 4275 PWs) bands (ev): -12.2963 -12.2963 -9.5567 -9.5565 -9.0793 -9.0789 -8.7347 -8.7343 -6.1688 -6.1687 -2.5426 -2.5414 -1.9810 -1.9797 -1.5297 -1.5258 -1.0670 -1.0627 -0.0069 -0.0049 0.5178 0.5195 1.4288 1.4466 1.6120 1.6272 1.7616 1.7714 2.7113 2.7153 3.4289 3.4298 5.5990 5.6020 7.0139 7.0190 7.2323 7.2382 7.7594 7.7608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4054 0.0716 ( 4281 PWs) bands (ev): -12.1228 -12.1227 -10.1449 -10.1449 -8.9568 -8.9556 -8.7492 -8.7478 -5.4621 -5.4620 -2.5958 -2.5949 -2.0339 -2.0292 -1.7775 -1.7694 -1.5035 -1.4979 0.5715 0.5851 0.7201 0.7369 0.9282 0.9406 1.5217 1.5248 2.3719 2.3844 2.7279 2.7446 3.0070 3.0133 5.2990 5.3047 6.7749 6.7843 7.0668 7.0796 7.5391 7.5541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0329 0.1448 ( 4274 PWs) bands (ev): -12.3691 -12.3691 -9.4882 -9.4879 -8.9716 -8.9714 -8.6575 -8.6572 -6.2519 -6.2517 -2.6886 -2.6871 -2.1693 -2.1678 -1.4281 -1.4263 -1.1694 -1.1676 -0.0520 -0.0502 0.1535 0.1546 1.4167 1.4177 1.8311 1.8392 2.2630 2.2731 2.8602 2.8626 3.2441 3.2451 5.6832 5.6869 6.5324 6.5363 7.4958 7.5025 8.1213 8.1282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0329 0.4029 ( 4278 PWs) bands (ev): -12.2129 -12.2129 -9.8570 -9.8568 -9.0384 -9.0375 -8.7293 -8.7282 -5.7928 -5.7928 -2.5129 -2.5113 -2.1254 -2.1236 -1.7239 -1.7192 -1.3874 -1.3818 0.3802 0.3853 0.5988 0.6053 1.2325 1.2450 1.8406 1.8461 1.9686 1.9788 2.5953 2.6020 3.3089 3.3108 5.5435 5.5499 6.9024 6.9053 7.2060 7.2175 7.6246 7.6348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0329 0.6609 ( 4265 PWs) bands (ev): -11.8473 -11.8473 -10.5859 -10.5858 -9.0122 -9.0109 -8.8232 -8.8217 -4.9361 -4.9360 -2.5000 -2.4987 -2.2640 -2.2564 -1.8189 -1.8101 -1.5732 -1.5699 0.3267 0.3325 0.8750 0.8851 1.0268 1.0303 2.0633 2.0767 2.3698 2.3827 2.5473 2.5601 3.1607 3.1655 5.1138 5.1229 6.6534 6.6587 6.6867 6.6970 7.3520 7.3618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0329-0.6293 ( 4266 PWs) bands (ev): -11.4565 -11.4565 -11.1597 -11.1597 -8.9475 -8.9466 -8.8112 -8.8102 -4.4924 -4.4923 -2.6289 -2.6269 -2.2006 -2.1968 -2.0413 -2.0376 -1.3651 -1.3626 -0.3475 -0.3438 0.9762 0.9790 1.1342 1.1408 2.0053 2.0203 2.6333 2.6551 2.7750 2.7885 2.9823 2.9982 5.0648 5.0683 6.3513 6.3672 6.7502 6.7653 7.2671 7.2709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0329-0.3712 ( 4263 PWs) bands (ev): -11.9354 -11.9354 -10.5684 -10.5683 -8.9183 -8.9167 -8.7011 -8.6993 -4.9643 -4.9642 -2.6588 -2.6577 -2.1136 -2.1044 -1.9279 -1.9191 -1.6232 -1.6207 0.1189 0.1220 0.8654 0.8764 1.0916 1.1036 1.6293 1.6338 2.5469 2.5553 2.7101 2.7311 2.9070 2.9277 5.4447 5.4525 6.6513 6.6603 7.0431 7.0526 7.3976 7.4121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0329-0.1132 ( 4278 PWs) bands (ev): -12.2790 -12.2790 -9.8553 -9.8552 -8.9091 -8.9081 -8.6478 -8.6466 -5.8150 -5.8149 -2.7442 -2.7440 -2.0610 -2.0597 -1.6639 -1.6532 -1.5633 -1.5535 0.3197 0.3332 0.5570 0.5727 1.2645 1.2763 1.3316 1.3434 2.6881 2.7132 2.8328 2.8564 2.9271 2.9313 5.6262 5.6343 6.4273 6.4352 7.4830 7.4913 7.9312 7.9396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1698 0.3096 ( 4277 PWs) bands (ev): -12.1758 -12.1758 -10.0004 -10.0003 -8.9811 -8.9800 -8.7448 -8.7437 -5.6378 -5.6377 -2.5725 -2.5717 -2.0226 -2.0198 -1.7522 -1.7455 -1.4325 -1.4268 0.4969 0.5067 0.7009 0.7148 1.0380 1.0487 1.5105 1.5155 2.2431 2.2514 2.7529 2.7640 3.0983 3.1034 5.3271 5.3323 6.8022 6.8100 7.1231 7.1355 7.6035 7.6163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1698 0.5677 ( 4274 PWs) bands (ev): -11.7797 -11.7797 -10.7239 -10.7238 -8.9893 -8.9881 -8.7923 -8.7909 -4.7999 -4.7998 -2.5267 -2.5254 -2.1981 -2.1928 -1.9612 -1.9577 -1.6148 -1.6131 0.1171 0.1191 1.0018 1.0099 1.0703 1.0779 1.9684 1.9750 2.5402 2.5568 2.7106 2.7277 2.9648 2.9708 5.1233 5.1274 6.5344 6.5420 6.9129 6.9225 7.1638 7.1796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1698 0.8257 ( 4267 PWs) bands (ev): -11.4901 -11.4901 -11.0973 -11.0973 -8.9717 -8.9711 -8.8284 -8.8278 -4.5247 -4.5247 -2.5370 -2.5363 -2.2674 -2.2631 -2.1478 -2.1440 -1.3419 -1.3415 -0.3167 -0.3165 1.0624 1.0634 1.1973 1.1988 2.1875 2.1916 2.6334 2.6419 2.8209 2.8354 2.8849 2.8973 5.0691 5.0710 6.3599 6.3635 6.7505 6.7523 7.0668 7.0694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1698-0.4645 ( 4277 PWs) bands (ev): -11.9609 -11.9609 -10.4348 -10.4347 -8.9942 -8.9929 -8.7661 -8.7647 -5.1083 -5.1082 -2.5296 -2.5281 -2.0919 -2.0847 -1.9167 -1.9109 -1.6219 -1.6179 0.4355 0.4421 0.8577 0.8624 1.0007 1.0076 1.7717 1.7759 2.3876 2.3982 2.7051 2.7183 3.0283 3.0325 5.1931 5.1968 6.7194 6.7256 6.9694 6.9822 7.3390 7.3569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1698-0.2064 ( 4273 PWs) bands (ev): -12.2746 -12.2746 -9.7450 -9.7449 -8.9628 -8.9620 -8.7439 -8.7430 -5.9614 -5.9613 -2.6028 -2.6019 -2.0227 -2.0219 -1.5550 -1.5477 -1.3008 -1.2932 0.2868 0.2952 0.5104 0.5208 1.2689 1.2771 1.4055 1.4165 2.2853 2.2940 2.7570 2.7682 3.1235 3.1286 5.3868 5.3930 6.7128 6.7195 7.2552 7.2648 7.8204 7.8278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1698 0.0516 ( 4270 PWs) bands (ev): -12.3501 -12.3501 -9.5095 -9.5094 -8.9393 -8.9390 -8.7505 -8.7502 -6.2591 -6.2589 -2.6252 -2.6244 -2.0288 -2.0275 -1.3512 -1.3474 -1.1283 -1.1242 0.1132 0.1187 0.2212 0.2275 1.1263 1.1276 1.7493 1.7546 2.4442 2.4533 2.6294 2.6396 3.1499 3.1519 5.3872 5.3924 6.6158 6.6180 7.3913 7.3991 8.1215 8.1238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3725 0.4744 ( 4270 PWs) bands (ev): -11.6755 -11.6754 -10.9000 -10.8999 -8.9279 -8.9273 -8.8231 -8.8225 -4.6303 -4.6302 -2.5902 -2.5880 -2.1426 -2.1386 -1.9898 -1.9877 -1.4697 -1.4684 -0.0535 -0.0497 0.9115 0.9170 1.0753 1.0803 1.7887 1.7980 2.5772 2.5945 2.7493 2.7616 2.9612 2.9739 5.0412 5.0429 6.5333 6.5432 6.8404 6.8488 7.1600 7.1731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3725 0.7325 ( 4266 PWs) bands (ev): -11.5884 -11.5884 -10.9911 -10.9911 -8.9651 -8.9641 -8.8123 -8.8112 -4.5805 -4.5804 -2.5674 -2.5661 -2.2360 -2.2317 -2.0668 -2.0639 -1.4310 -1.4302 -0.2176 -0.2171 1.0408 1.0439 1.1469 1.1514 2.0421 2.0519 2.6801 2.6989 2.7392 2.7641 2.9135 2.9322 5.0919 5.0957 6.3982 6.4077 6.8547 6.8612 7.0921 7.1015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3725 0.9905 ( 4271 PWs) bands (ev): -12.0061 -12.0061 -10.2866 -10.2866 -9.0597 -9.0587 -8.7872 -8.7860 -5.2746 -5.2745 -2.3994 -2.3988 -2.0907 -2.0845 -1.8365 -1.8352 -1.6952 -1.6895 0.6979 0.7084 0.8072 0.8184 0.9657 0.9691 1.9148 1.9232 2.1020 2.1107 2.5819 2.5865 3.2278 3.2293 5.1793 5.1832 6.8395 6.8440 6.9267 6.9368 7.2888 7.2975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3725-0.2997 ( 4277 PWs) bands (ev): -12.2502 -12.2501 -9.6433 -9.6432 -9.0828 -9.0823 -8.8075 -8.8070 -6.0822 -6.0821 -2.4324 -2.4317 -1.8947 -1.8940 -1.5314 -1.5264 -1.0851 -1.0797 0.1737 0.1753 0.6777 0.6784 1.2142 1.2292 1.5021 1.5322 1.7061 1.7254 2.6588 2.6614 3.4303 3.4313 5.3482 5.3501 7.0362 7.0422 7.1358 7.1428 7.5726 7.5776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3725-0.0416 ( 4263 PWs) bands (ev): -12.2836 -12.2836 -9.5675 -9.5673 -9.0068 -9.0064 -8.8597 -8.8593 -6.2067 -6.2066 -2.4235 -2.4225 -1.8893 -1.8879 -1.3582 -1.3537 -1.0094 -1.0042 0.2464 0.2493 0.4982 0.5013 1.1201 1.1237 1.5215 1.5302 1.8714 1.8780 2.5560 2.5622 3.3051 3.3071 5.1796 5.1832 6.9859 6.9903 7.0945 7.1003 7.7330 7.7357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3725 0.2164 ( 4261 PWs) bands (ev): -12.0871 -12.0871 -10.1721 -10.1720 -8.9348 -8.9333 -8.8634 -8.8619 -5.4465 -5.4464 -2.5205 -2.5198 -1.9588 -1.9564 -1.6527 -1.6438 -1.3846 -1.3772 0.5846 0.5933 0.7524 0.7693 0.8565 0.8706 1.4955 1.5033 2.3357 2.3564 2.5582 2.5865 2.9883 2.9942 5.0128 5.0180 6.8359 6.8464 6.9244 6.9341 7.3295 7.3417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4382-0.1848 ( 4274 PWs) bands (ev): -11.7365 -11.7364 -10.8498 -10.8497 -8.9308 -8.9291 -8.7426 -8.7409 -4.6855 -4.6853 -2.6494 -2.6480 -2.1620 -2.1560 -1.9717 -1.9666 -1.5007 -1.4981 -0.2298 -0.2272 0.9980 1.0086 1.1323 1.1449 1.7788 1.7864 2.5701 2.5812 2.7127 2.7326 2.9506 2.9686 5.2782 5.2859 6.5188 6.5312 6.9530 6.9611 7.3059 7.3161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4382 0.0733 ( 4277 PWs) bands (ev): -12.1061 -12.1061 -10.1303 -10.1302 -9.0204 -9.0191 -8.7414 -8.7400 -5.4609 -5.4608 -2.5267 -2.5256 -2.1255 -2.1210 -1.8356 -1.8345 -1.5328 -1.5292 0.5781 0.5940 0.7033 0.7114 1.0190 1.0360 1.9271 1.9286 2.0983 2.1050 2.5901 2.5960 3.1953 3.1974 5.4114 5.4199 6.8028 6.8058 7.1085 7.1213 7.5365 7.5491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4382 0.3313 ( 4290 PWs) bands (ev): -12.2674 -12.2674 -9.5631 -9.5626 -9.1024 -9.1020 -8.8027 -8.8020 -6.1655 -6.1654 -2.3842 -2.3833 -1.9931 -1.9923 -1.4910 -1.4870 -1.0408 -1.0363 0.0928 0.0948 0.5029 0.5056 1.1897 1.1932 1.5620 1.5824 2.0064 2.0251 2.4410 2.4436 3.5503 3.5508 5.5826 5.5843 7.0052 7.0090 7.2704 7.2714 7.5853 7.5916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4382-0.9588 ( 4278 PWs) bands (ev): -12.2257 -12.2257 -9.6514 -9.6511 -9.0762 -9.0757 -8.8915 -8.8907 -6.0880 -6.0879 -2.2767 -2.2762 -1.9071 -1.9058 -1.4408 -1.4358 -1.0460 -1.0402 0.3019 0.3026 0.6603 0.6630 1.0901 1.0972 1.4363 1.4700 1.7030 1.7336 2.5213 2.5234 3.4864 3.4871 5.2246 5.2263 6.8631 6.8675 7.2576 7.2664 7.4387 7.4507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.4382-0.7008 ( 4257 PWs) bands (ev): -11.9811 -11.9811 -10.3373 -10.3372 -8.9788 -8.9785 -8.9034 -8.9030 -5.2387 -5.2386 -2.4081 -2.4074 -1.9843 -1.9805 -1.6916 -1.6869 -1.4405 -1.4343 0.6097 0.6241 0.7563 0.7675 0.9450 0.9495 1.5821 1.5935 2.2319 2.2374 2.5725 2.5824 3.0512 3.0545 4.8407 4.8447 6.6164 6.6257 6.9802 6.9852 7.0974 7.1064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4382-0.4428 ( 4266 PWs) bands (ev): -11.5550 -11.5549 -11.0692 -11.0691 -8.9289 -8.9277 -8.8057 -8.8044 -4.4911 -4.4909 -2.5456 -2.5433 -2.1430 -2.1344 -1.9693 -1.9619 -1.5702 -1.5689 -0.1797 -0.1707 1.0274 1.0340 1.1186 1.1269 1.6146 1.6227 2.5099 2.5134 2.8229 2.8347 2.9499 2.9619 4.9788 4.9800 6.5346 6.5385 6.8389 6.8468 7.0335 7.0419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2355-0.0200 ( 4256 PWs) bands (ev): -12.2179 -12.2179 -9.9824 -9.9823 -8.9449 -8.9437 -8.6529 -8.6515 -5.6471 -5.6470 -2.6919 -2.6909 -2.0849 -2.0820 -1.7323 -1.7201 -1.6887 -1.6757 0.4713 0.4861 0.6279 0.6449 1.0929 1.1034 1.5784 1.5800 2.5257 2.5373 2.7815 2.7969 2.9643 2.9714 5.6446 5.6527 6.5960 6.6013 7.4034 7.4129 7.7916 7.8002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2355 0.2381 ( 4281 PWs) bands (ev): -12.3270 -12.3270 -9.5099 -9.5094 -9.0377 -9.0374 -8.7136 -8.7130 -6.2169 -6.2168 -2.4841 -2.4816 -2.2291 -2.2271 -1.4620 -1.4579 -1.1373 -1.1332 0.0822 0.0862 0.1336 0.1379 1.6204 1.6242 1.7542 1.7656 2.0164 2.0218 2.5520 2.5634 3.4299 3.4305 5.8092 5.8117 6.8809 6.8857 7.2640 7.2685 7.8486 7.8543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2355 0.4961 ( 4279 PWs) bands (ev): -12.2123 -12.2123 -9.7474 -9.7470 -9.0685 -9.0676 -8.8324 -8.8313 -5.9372 -5.9372 -2.2980 -2.2949 -2.1535 -2.1504 -1.5291 -1.5229 -1.2396 -1.2323 0.4146 0.4214 0.4773 0.4815 1.2841 1.2937 1.4604 1.4675 2.1279 2.1474 2.3472 2.3552 3.5012 3.5015 5.4938 5.4992 6.9609 6.9689 7.1793 7.1803 7.3980 7.4060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2355-0.7941 ( 4273 PWs) bands (ev): -11.9016 -11.9015 -10.4708 -10.4708 -8.9939 -8.9927 -8.8981 -8.8968 -5.0612 -5.0610 -2.3862 -2.3856 -2.2565 -2.2506 -1.6510 -1.6417 -1.5121 -1.5073 0.5742 0.5822 0.7323 0.7382 0.9447 0.9531 1.7757 1.7892 2.2937 2.2990 2.5820 2.5923 3.1699 3.1742 4.9713 4.9802 6.5275 6.5327 6.9107 6.9166 7.1567 7.1646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2355-0.5360 ( 4267 PWs) bands (ev): -11.4722 -11.4721 -11.1637 -11.1636 -8.9421 -8.9407 -8.7895 -8.7880 -4.4531 -4.4529 -2.5337 -2.5314 -2.2304 -2.2231 -1.9367 -1.9271 -1.5806 -1.5771 -0.2871 -0.2785 1.0749 1.0859 1.1259 1.1399 1.7094 1.7237 2.5217 2.5350 2.7596 2.7738 3.0397 3.0510 5.0160 5.0187 6.4513 6.4636 6.8980 6.9118 7.0034 7.0149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2355-0.2780 ( 4250 PWs) bands (ev): -11.8667 -11.8667 -10.7027 -10.7027 -8.9077 -8.9060 -8.6775 -8.6756 -4.8209 -4.8208 -2.6162 -2.6155 -2.1960 -2.1896 -1.9635 -1.9557 -1.5986 -1.5972 -0.1191 -0.1164 0.9663 0.9760 1.1855 1.1965 1.5609 1.5661 2.3913 2.3937 2.7982 2.8262 2.9829 3.0096 5.4998 5.5062 6.7105 6.7185 7.0223 7.0240 7.1904 7.1924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0657 0.2897 ( 4287 PWs) bands (ev): -12.3034 -12.3034 -9.4884 -9.4882 -9.1123 -9.1120 -8.7383 -8.7382 -6.2463 -6.2462 -2.5435 -2.5426 -1.9282 -1.9270 -1.4806 -1.4794 -0.9654 -0.9644 -0.1293 -0.1277 0.5085 0.5096 1.3527 1.3588 1.5924 1.5971 1.8398 1.8504 2.6288 2.6337 3.5051 3.5053 5.6948 5.6967 7.1427 7.1480 7.2062 7.2099 7.7355 7.7362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0657 0.5477 ( 4278 PWs) bands (ev): -12.1765 -12.1765 -9.8638 -9.8637 -9.1011 -9.1003 -8.7780 -8.7771 -5.7905 -5.7905 -2.4353 -2.4350 -1.9232 -1.9219 -1.7615 -1.7563 -1.3386 -1.3326 0.3485 0.3486 0.8138 0.8158 1.2537 1.2599 1.5151 1.5278 1.9166 1.9266 2.5702 2.5727 3.4140 3.4143 5.3531 5.3556 7.0069 7.0126 7.1141 7.1168 7.4838 7.4894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0657 0.8057 ( 4274 PWs) bands (ev): -11.8537 -11.8537 -10.6050 -10.6050 -8.9777 -8.9767 -8.8217 -8.8205 -4.9160 -4.9159 -2.5158 -2.5136 -2.1300 -2.1254 -1.8730 -1.8710 -1.5816 -1.5794 0.3228 0.3268 0.8510 0.8569 1.0386 1.0423 1.7607 1.7690 2.5111 2.5192 2.6454 2.6619 3.0280 3.0361 5.0334 5.0364 6.6507 6.6605 6.8075 6.8138 7.2404 7.2552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0657-0.4844 ( 4274 PWs) bands (ev): -11.4672 -11.4672 -11.1878 -11.1878 -8.8907 -8.8898 -8.7980 -8.7971 -4.4539 -4.4539 -2.6513 -2.6501 -2.1212 -2.1123 -2.0366 -2.0282 -1.4026 -1.4013 -0.3746 -0.3717 0.9987 1.0020 1.0697 1.0730 1.7182 1.7243 2.4346 2.4439 2.8905 2.9029 2.9930 3.0052 5.1328 5.1343 6.5005 6.5085 6.9927 7.0022 7.0838 7.0872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0657-0.2264 ( 4265 PWs) bands (ev): -11.9088 -11.9088 -10.5946 -10.5946 -8.9033 -8.9017 -8.7619 -8.7601 -4.9336 -4.9335 -2.6516 -2.6501 -2.1266 -2.1183 -1.8340 -1.8246 -1.5354 -1.5315 0.1596 0.1613 0.7847 0.7957 1.0475 1.0600 1.6337 1.6412 2.5172 2.5291 2.6776 2.6892 2.9270 2.9401 5.2594 5.2653 6.7781 6.7882 6.8890 6.8999 7.3225 7.3395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0657 0.0317 ( 4269 PWs) bands (ev): -12.2196 -12.2196 -9.8644 -9.8643 -9.0067 -9.0059 -8.7409 -8.7399 -5.8026 -5.8025 -2.5535 -2.5525 -2.0213 -2.0200 -1.7063 -1.7004 -1.3460 -1.3402 0.3818 0.3879 0.6502 0.6584 1.1766 1.1866 1.5255 1.5343 2.1004 2.1067 2.7629 2.7698 3.1957 3.1995 5.3735 5.3780 6.8430 6.8493 7.1713 7.1827 7.6589 7.6689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1370 0.4545 ( 4276 PWs) bands (ev): -12.1273 -12.1273 -10.0006 -10.0006 -9.0823 -9.0815 -8.7886 -8.7876 -5.6245 -5.6245 -2.4204 -2.4199 -1.9596 -1.9569 -1.7904 -1.7854 -1.4559 -1.4493 0.4893 0.4900 0.8661 0.8678 1.1111 1.1146 1.6106 1.6201 1.9558 1.9646 2.5949 2.5989 3.3483 3.3490 5.2560 5.2588 6.9471 6.9558 7.0395 7.0419 7.4150 7.4232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1370 0.7125 ( 4268 PWs) bands (ev): -11.7711 -11.7711 -10.7231 -10.7230 -9.0037 -9.0025 -8.8002 -8.7989 -4.8005 -4.8004 -2.4847 -2.4841 -2.2223 -2.2158 -1.9772 -1.9713 -1.6331 -1.6322 0.1531 0.1548 0.9893 0.9942 1.1019 1.1053 2.0717 2.0755 2.4684 2.4821 2.7012 2.7132 2.9986 3.0004 5.1092 5.1132 6.5317 6.5370 6.8888 6.8956 7.1203 7.1313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1370 0.9705 ( 4275 PWs) bands (ev): -11.4907 -11.4906 -11.1259 -11.1258 -8.9315 -8.9314 -8.8205 -8.8205 -4.4952 -4.4951 -2.6017 -2.5997 -2.1585 -2.1508 -2.1205 -2.1124 -1.3682 -1.3672 -0.3066 -0.3039 0.9965 0.9992 1.1188 1.1220 1.9190 1.9313 2.5997 2.6208 2.8245 2.8362 2.9621 2.9791 5.0711 5.0729 6.4050 6.4172 6.8642 6.8773 7.0928 7.1012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1370-0.3196 ( 4265 PWs) bands (ev): -11.9451 -11.9451 -10.4723 -10.4723 -8.9305 -8.9294 -8.8420 -8.8408 -5.0719 -5.0717 -2.5575 -2.5561 -2.0435 -2.0390 -1.7828 -1.7752 -1.4766 -1.4723 0.4191 0.4251 0.7287 0.7369 0.9764 0.9867 1.6233 1.6313 2.4701 2.4880 2.6081 2.6286 2.9452 2.9504 5.0066 5.0109 6.7177 6.7290 6.9053 6.9174 7.2225 7.2372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1370-0.0616 ( 4264 PWs) bands (ev): -12.2329 -12.2329 -9.7599 -9.7598 -8.9678 -8.9669 -8.8738 -8.8728 -5.9715 -5.9714 -2.4559 -2.4552 -1.8938 -1.8930 -1.4484 -1.4407 -1.1703 -1.1619 0.4131 0.4211 0.5900 0.6010 1.1618 1.1719 1.3187 1.3279 2.1305 2.1395 2.4910 2.5068 3.1790 3.1827 5.0844 5.0892 6.9352 6.9420 7.0353 7.0432 7.5681 7.5739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1370 0.1964 ( 4274 PWs) bands (ev): -12.2902 -12.2902 -9.5122 -9.5120 -9.0611 -9.0610 -8.8277 -8.8274 -6.2577 -6.2576 -2.4188 -2.4178 -1.8920 -1.8906 -1.3818 -1.3795 -0.9423 -0.9397 0.0884 0.0901 0.5426 0.5432 1.1885 1.1973 1.5389 1.5511 1.6820 1.6906 2.6524 2.6543 3.4167 3.4179 5.3259 5.3286 7.0669 7.0713 7.0935 7.0962 7.7362 7.7419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3397 0.6193 ( 4264 PWs) bands (ev): -11.6571 -11.6571 -10.8804 -10.8804 -8.9802 -8.9794 -8.8401 -8.8392 -4.6599 -4.6598 -2.5526 -2.5508 -2.2764 -2.2690 -1.9572 -1.9490 -1.4415 -1.4393 0.0113 0.0136 0.9042 0.9074 1.0814 1.0870 2.1051 2.1229 2.5792 2.5931 2.6558 2.6735 3.0545 3.0665 5.0209 5.0268 6.4650 6.4789 6.6120 6.6292 7.3128 7.3203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3397 0.8773 ( 4257 PWs) bands (ev): -11.5664 -11.5664 -11.0020 -11.0020 -8.9741 -8.9735 -8.8349 -8.8343 -4.5805 -4.5804 -2.5946 -2.5933 -2.2667 -2.2601 -2.0081 -2.0011 -1.3751 -1.3736 -0.1583 -0.1567 0.9432 0.9459 1.1030 1.1073 2.1883 2.2048 2.5922 2.6055 2.7275 2.7440 3.0183 3.0324 5.0285 5.0327 6.4177 6.4313 6.5567 6.5728 7.3545 7.3598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3397 1.1353 ( 4269 PWs) bands (ev): -11.9823 -11.9823 -10.3197 -10.3196 -9.0085 -9.0075 -8.8843 -8.8832 -5.2464 -5.2463 -2.4012 -2.4003 -2.0977 -2.0937 -1.6356 -1.6331 -1.5192 -1.5165 0.6576 0.6742 0.7436 0.7630 0.9456 0.9501 1.6295 1.6386 2.1992 2.2033 2.5814 2.5897 3.1850 3.1880 4.9768 4.9835 6.6134 6.6225 6.9791 6.9855 7.1742 7.1837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3397-0.1548 ( 4257 PWs) bands (ev): -12.2232 -12.2232 -9.6602 -9.6600 -9.0157 -9.0152 -8.9632 -8.9627 -6.1166 -6.1166 -2.2749 -2.2742 -1.7766 -1.7750 -1.3503 -1.3451 -0.9740 -0.9678 0.4932 0.4960 0.6510 0.6540 1.0625 1.0694 1.3610 1.3624 1.7027 1.7078 2.3401 2.3465 3.3433 3.3445 4.9111 4.9129 6.8627 6.8690 7.1933 7.2017 7.4431 7.4487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3397 0.1032 ( 4257 PWs) bands (ev): -12.2457 -12.2457 -9.5755 -9.5754 -9.0123 -9.0119 -8.9762 -8.9757 -6.2279 -6.2278 -2.2672 -2.2666 -1.7478 -1.7463 -1.2794 -1.2756 -0.8927 -0.8880 0.4736 0.4758 0.5866 0.5894 1.0448 1.0495 1.3881 1.3915 1.6665 1.6715 2.2719 2.2783 3.3651 3.3663 4.9056 4.9073 6.8856 6.8906 7.2036 7.2097 7.5733 7.5767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3397 0.3612 ( 4268 PWs) bands (ev): -12.0468 -12.0468 -10.1738 -10.1737 -9.0132 -9.0123 -8.9000 -8.8990 -5.4338 -5.4337 -2.3668 -2.3663 -2.0208 -2.0175 -1.5871 -1.5818 -1.4347 -1.4272 0.6304 0.6376 0.8363 0.8486 0.9244 0.9278 1.5293 1.5368 2.0644 2.0692 2.5609 2.5677 3.2187 3.2205 4.9618 4.9672 6.6672 6.6770 7.0582 7.0654 7.1532 7.1620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4711-0.0399 ( 4269 PWs) bands (ev): -11.6958 -11.6957 -10.8499 -10.8498 -8.9743 -8.9729 -8.7955 -8.7940 -4.6984 -4.6983 -2.6661 -2.6641 -2.2309 -2.2218 -1.9113 -1.9029 -1.4303 -1.4275 -0.1395 -0.1359 0.9724 0.9811 1.0651 1.0685 2.1677 2.1692 2.5146 2.5395 2.7152 2.7348 2.9868 2.9891 5.1495 5.1599 6.4155 6.4285 6.6799 6.6899 7.5743 7.5796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4711 0.2181 ( 4283 PWs) bands (ev): -12.0592 -12.0592 -10.1486 -10.1485 -9.0380 -9.0367 -8.8540 -8.8525 -5.4397 -5.4396 -2.3762 -2.3742 -2.2247 -2.2204 -1.5570 -1.5521 -1.5096 -1.5017 0.5353 0.5469 0.8098 0.8180 1.0199 1.0348 1.6663 1.6721 2.1541 2.1746 2.4336 2.4455 3.3644 3.3657 5.2547 5.2646 6.7863 6.7975 6.9766 6.9798 7.2894 7.2999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4711 0.4762 ( 4276 PWs) bands (ev): -12.2356 -12.2356 -9.5749 -9.5744 -9.0538 -9.0532 -8.9602 -8.9594 -6.2020 -6.2019 -2.1388 -2.1376 -1.9180 -1.9158 -1.3376 -1.3339 -0.9260 -0.9216 0.4062 0.4104 0.5195 0.5245 0.9893 0.9917 1.4360 1.4802 1.6395 1.6838 2.4158 2.4168 3.5211 3.5222 5.1267 5.1278 6.7772 6.7801 7.3205 7.3296 7.5153 7.5288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4711-0.8140 ( 4262 PWs) bands (ev): -12.2076 -12.2076 -9.6636 -9.6635 -9.0304 -9.0301 -8.9955 -8.9952 -6.1209 -6.1209 -2.2040 -2.2035 -1.7371 -1.7351 -1.3361 -1.3313 -0.9325 -0.9267 0.5790 0.5827 0.6991 0.7026 1.0242 1.0311 1.3607 1.3787 1.5340 1.5560 2.2736 2.2763 3.3810 3.3815 4.8297 4.8306 6.7800 6.7856 7.2723 7.2816 7.3718 7.3816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4711-0.5560 ( 4243 PWs) bands (ev): -11.9662 -11.9662 -10.3499 -10.3499 -8.9999 -8.9993 -8.9131 -8.9126 -5.2300 -5.2299 -2.3419 -2.3415 -1.9299 -1.9233 -1.7006 -1.6957 -1.4547 -1.4451 0.5708 0.5854 0.8958 0.9132 0.9200 0.9375 1.5575 1.5726 2.1805 2.1860 2.5610 2.5676 3.0107 3.0125 4.7335 4.7358 6.6260 6.6312 6.8183 6.8284 7.1071 7.1211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4711-0.2979 ( 4270 PWs) bands (ev): -11.5457 -11.5457 -11.0499 -11.0499 -8.9536 -8.9528 -8.8303 -8.8295 -4.5220 -4.5218 -2.5503 -2.5478 -2.2466 -2.2400 -1.9225 -1.9135 -1.5135 -1.5096 -0.1175 -0.1104 0.9669 0.9744 1.0532 1.0659 1.8822 1.9005 2.6144 2.6373 2.7538 2.7577 2.9777 2.9910 4.9610 4.9645 6.3738 6.3855 6.8196 6.8321 7.1300 7.1363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2684 0.1249 ( 4278 PWs) bands (ev): -12.1550 -12.1550 -9.9908 -9.9906 -9.0420 -9.0409 -8.7493 -8.7480 -5.6286 -5.6285 -2.4868 -2.4854 -2.1306 -2.1278 -1.7721 -1.7691 -1.4536 -1.4487 0.5015 0.5090 0.6741 0.6812 1.1219 1.1377 1.8814 1.8896 2.0037 2.0153 2.5381 2.5444 3.2970 3.2985 5.4574 5.4650 6.8973 6.8999 7.1188 7.1312 7.5361 7.5476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2684 0.3829 ( 4288 PWs) bands (ev): -12.2752 -12.2751 -9.5142 -9.5137 -9.1069 -9.1066 -8.8200 -8.8194 -6.2325 -6.2324 -2.3563 -2.3558 -1.9570 -1.9564 -1.4405 -1.4380 -0.9623 -0.9594 0.0543 0.0560 0.4864 0.4886 1.0976 1.1017 1.5781 1.6042 1.9433 1.9682 2.4608 2.4625 3.5721 3.5728 5.5537 5.5544 6.9607 6.9633 7.3265 7.3278 7.6131 7.6218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2684 0.6409 ( 4275 PWs) bands (ev): -12.1931 -12.1931 -9.7600 -9.7598 -9.0582 -9.0575 -8.9044 -8.9036 -5.9572 -5.9571 -2.2843 -2.2837 -1.9139 -1.9123 -1.4692 -1.4633 -1.1360 -1.1292 0.4095 0.4109 0.7289 0.7321 1.1113 1.1171 1.4010 1.4226 1.7237 1.7441 2.5222 2.5254 3.4224 3.4229 5.1236 5.1261 6.8373 6.8440 7.2083 7.2175 7.3305 7.3420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2684-0.6492 ( 4253 PWs) bands (ev): -11.9080 -11.9079 -10.4938 -10.4938 -8.9653 -8.9651 -8.8870 -8.8869 -5.0467 -5.0465 -2.4446 -2.4435 -2.0016 -1.9971 -1.7804 -1.7762 -1.4865 -1.4813 0.4558 0.4676 0.8124 0.8177 0.9870 0.9935 1.6103 1.6218 2.3909 2.3978 2.6087 2.6193 2.9550 2.9595 4.8246 4.8280 6.5770 6.5856 6.9475 6.9527 7.0482 7.0574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2684-0.3912 ( 4267 PWs) bands (ev): -11.4796 -11.4795 -11.1661 -11.1660 -8.9231 -8.9217 -8.7883 -8.7869 -4.4485 -4.4483 -2.5654 -2.5630 -2.1807 -2.1714 -1.9776 -1.9688 -1.5362 -1.5343 -0.3042 -0.2963 1.0464 1.0486 1.1428 1.1447 1.6437 1.6527 2.4669 2.4731 2.8155 2.8285 3.0241 3.0361 5.0463 5.0481 6.5230 6.5310 6.8661 6.8754 7.0441 7.0539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2684-0.1331 ( 4274 PWs) bands (ev): -11.8262 -11.8262 -10.7108 -10.7108 -8.9427 -8.9411 -8.7372 -8.7354 -4.8167 -4.8165 -2.6496 -2.6484 -2.1356 -2.1290 -1.9577 -1.9523 -1.5595 -1.5569 -0.0499 -0.0468 0.9692 0.9809 1.0945 1.1078 1.7992 1.8041 2.6281 2.6482 2.6866 2.6952 2.8801 2.8970 5.3103 5.3192 6.5436 6.5536 6.9696 6.9760 7.4033 7.4145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.9684 ev ! total energy = -104.18703408 Ry Harris-Foulkes estimate = -104.18703402 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -19.20309158 Ry hartree contribution = 22.21103885 Ry xc contribution = -27.60920773 Ry ewald contribution = -79.58577362 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BPS4.save init_run : 17.40s CPU 27.06s WALL ( 1 calls) electrons : 181.25s CPU 184.77s WALL ( 1 calls) Called by init_run: wfcinit : 5.22s CPU 6.27s WALL ( 1 calls) potinit : 0.38s CPU 1.76s WALL ( 1 calls) Called by electrons: c_bands : 149.20s CPU 150.37s WALL ( 11 calls) sum_band : 27.09s CPU 27.53s WALL ( 11 calls) v_of_rho : 0.23s CPU 1.17s WALL ( 11 calls) v_h : 0.01s CPU 0.02s WALL ( 11 calls) v_xc : 0.21s CPU 0.82s WALL ( 11 calls) newd : 4.83s CPU 4.93s WALL ( 11 calls) mix_rho : 0.23s CPU 1.17s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.73s WALL ( 1748 calls) cegterg : 139.21s CPU 140.19s WALL ( 836 calls) Called by sum_band: sum_band:bec : 3.27s CPU 3.56s WALL ( 836 calls) addusdens : 1.89s CPU 1.89s WALL ( 11 calls) Called by *egterg: h_psi : 92.08s CPU 94.17s WALL ( 2901 calls) s_psi : 12.71s CPU 12.81s WALL ( 2901 calls) g_psi : 0.14s CPU 0.15s WALL ( 1989 calls) cdiaghg : 20.34s CPU 20.13s WALL ( 2749 calls) cegterg:over : 8.31s CPU 7.67s WALL ( 1989 calls) cegterg:upda : 1.06s CPU 1.83s WALL ( 1989 calls) cegterg:last : 0.56s CPU 0.87s WALL ( 836 calls) Called by h_psi: h_psi:vloc : 68.26s CPU 69.48s WALL ( 2901 calls) h_psi:vnl : 23.71s CPU 24.47s WALL ( 2901 calls) add_vuspsi : 8.86s CPU 9.95s WALL ( 2901 calls) General routines calbec : 20.17s CPU 19.52s WALL ( 3737 calls) fft : 1.09s CPU 1.97s WALL ( 335 calls) ffts : 0.09s CPU 0.18s WALL ( 88 calls) fftw : 75.64s CPU 76.19s WALL ( 431504 calls) interpolate : 0.24s CPU 0.34s WALL ( 88 calls) Parallel routines fft_scatter : 52.88s CPU 52.76s WALL ( 431927 calls) PWSCF : 3m30.46s CPU 4m 2.47s WALL This run was terminated on: 16:24:12 13Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=