Program PWSCF v.5.1.1 starts on 18Oct2015 at 5:37:27 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 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 39 35 10 870 710 119 Max 40 36 11 875 726 123 Sum 1917 1689 511 41905 34559 5781 bravais-lattice index = 14 lattice parameter (alat) = 11.5582 a.u. unit-cell volume = 1010.6760 (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 = 40.0000 Ry charge density cutoff = 182.0000 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)= 11.558231 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.571768 celldm(5)= -0.556734 celldm(6)= 0.128502 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.128502 0.991709 0.000000 ) a(3) = ( -0.556734 -0.504408 0.660014 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.129577 0.744491 ) b(2) = ( 0.000000 1.008360 0.770627 ) b(3) = ( 0.000000 0.000000 1.515118 ) 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 Al read from file: /home/autes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e 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 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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) Al 3.00 26.98150 Al( 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 0.2525197), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.5050394), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.7575591), wk = 0.0066667 k( 5) = ( 0.0000000 0.2016720 0.1541254), wk = 0.0133333 k( 6) = ( 0.0000000 0.2016720 0.4066451), wk = 0.0133333 k( 7) = ( 0.0000000 0.2016720 0.6591649), wk = 0.0133333 k( 8) = ( 0.0000000 0.2016720 -0.6034337), wk = 0.0133333 k( 9) = ( 0.0000000 0.2016720 -0.3509140), wk = 0.0133333 k( 10) = ( 0.0000000 0.2016720 -0.0983943), wk = 0.0133333 k( 11) = ( 0.0000000 0.4033440 0.3082509), wk = 0.0133333 k( 12) = ( 0.0000000 0.4033440 0.5607706), wk = 0.0133333 k( 13) = ( 0.0000000 0.4033440 0.8132903), wk = 0.0133333 k( 14) = ( 0.0000000 0.4033440 -0.4493083), wk = 0.0133333 k( 15) = ( 0.0000000 0.4033440 -0.1967885), wk = 0.0133333 k( 16) = ( 0.0000000 0.4033440 0.0557312), wk = 0.0133333 k( 17) = ( 0.2000000 -0.0259153 0.1488982), wk = 0.0133333 k( 18) = ( 0.2000000 -0.0259153 0.4014179), wk = 0.0133333 k( 19) = ( 0.2000000 -0.0259153 0.6539376), wk = 0.0133333 k( 20) = ( 0.2000000 -0.0259153 -0.6086609), wk = 0.0133333 k( 21) = ( 0.2000000 -0.0259153 -0.3561412), wk = 0.0133333 k( 22) = ( 0.2000000 -0.0259153 -0.1036215), wk = 0.0133333 k( 23) = ( 0.2000000 0.1757567 0.3030237), wk = 0.0133333 k( 24) = ( 0.2000000 0.1757567 0.5555434), wk = 0.0133333 k( 25) = ( 0.2000000 0.1757567 0.8080631), wk = 0.0133333 k( 26) = ( 0.2000000 0.1757567 -0.4545355), wk = 0.0133333 k( 27) = ( 0.2000000 0.1757567 -0.2020158), wk = 0.0133333 k( 28) = ( 0.2000000 0.1757567 0.0505039), wk = 0.0133333 k( 29) = ( 0.2000000 0.3774287 0.4571491), wk = 0.0133333 k( 30) = ( 0.2000000 0.3774287 0.7096688), wk = 0.0133333 k( 31) = ( 0.2000000 0.3774287 0.9621885), wk = 0.0133333 k( 32) = ( 0.2000000 0.3774287 -0.3004100), wk = 0.0133333 k( 33) = ( 0.2000000 0.3774287 -0.0478903), wk = 0.0133333 k( 34) = ( 0.2000000 0.3774287 0.2046294), wk = 0.0133333 k( 35) = ( 0.2000000 -0.4292594 -0.1593527), wk = 0.0133333 k( 36) = ( 0.2000000 -0.4292594 0.0931671), wk = 0.0133333 k( 37) = ( 0.2000000 -0.4292594 0.3456868), wk = 0.0133333 k( 38) = ( 0.2000000 -0.4292594 -0.9169118), wk = 0.0133333 k( 39) = ( 0.2000000 -0.4292594 -0.6643921), wk = 0.0133333 k( 40) = ( 0.2000000 -0.4292594 -0.4118724), wk = 0.0133333 k( 41) = ( 0.2000000 -0.2275874 -0.0052272), wk = 0.0133333 k( 42) = ( 0.2000000 -0.2275874 0.2472925), wk = 0.0133333 k( 43) = ( 0.2000000 -0.2275874 0.4998122), wk = 0.0133333 k( 44) = ( 0.2000000 -0.2275874 -0.7627864), wk = 0.0133333 k( 45) = ( 0.2000000 -0.2275874 -0.5102666), wk = 0.0133333 k( 46) = ( 0.2000000 -0.2275874 -0.2577469), wk = 0.0133333 k( 47) = ( 0.4000000 -0.0518307 0.2977964), wk = 0.0133333 k( 48) = ( 0.4000000 -0.0518307 0.5503161), wk = 0.0133333 k( 49) = ( 0.4000000 -0.0518307 0.8028359), wk = 0.0133333 k( 50) = ( 0.4000000 -0.0518307 -0.4597627), wk = 0.0133333 k( 51) = ( 0.4000000 -0.0518307 -0.2072430), wk = 0.0133333 k( 52) = ( 0.4000000 -0.0518307 0.0452767), wk = 0.0133333 k( 53) = ( 0.4000000 0.1498413 0.4519219), wk = 0.0133333 k( 54) = ( 0.4000000 0.1498413 0.7044416), wk = 0.0133333 k( 55) = ( 0.4000000 0.1498413 0.9569613), wk = 0.0133333 k( 56) = ( 0.4000000 0.1498413 -0.3056373), wk = 0.0133333 k( 57) = ( 0.4000000 0.1498413 -0.0531176), wk = 0.0133333 k( 58) = ( 0.4000000 0.1498413 0.1994022), wk = 0.0133333 k( 59) = ( 0.4000000 0.3515134 0.6060473), wk = 0.0133333 k( 60) = ( 0.4000000 0.3515134 0.8585670), wk = 0.0133333 k( 61) = ( 0.4000000 0.3515134 1.1110867), wk = 0.0133333 k( 62) = ( 0.4000000 0.3515134 -0.1515118), wk = 0.0133333 k( 63) = ( 0.4000000 0.3515134 0.1010079), wk = 0.0133333 k( 64) = ( 0.4000000 0.3515134 0.3535276), wk = 0.0133333 k( 65) = ( 0.4000000 -0.4551747 -0.0104544), wk = 0.0133333 k( 66) = ( 0.4000000 -0.4551747 0.2420653), wk = 0.0133333 k( 67) = ( 0.4000000 -0.4551747 0.4945850), wk = 0.0133333 k( 68) = ( 0.4000000 -0.4551747 -0.7680136), wk = 0.0133333 k( 69) = ( 0.4000000 -0.4551747 -0.5154939), wk = 0.0133333 k( 70) = ( 0.4000000 -0.4551747 -0.2629742), wk = 0.0133333 k( 71) = ( 0.4000000 -0.2535027 0.1436710), wk = 0.0133333 k( 72) = ( 0.4000000 -0.2535027 0.3961907), wk = 0.0133333 k( 73) = ( 0.4000000 -0.2535027 0.6487104), wk = 0.0133333 k( 74) = ( 0.4000000 -0.2535027 -0.6138881), wk = 0.0133333 k( 75) = ( 0.4000000 -0.2535027 -0.3613684), wk = 0.0133333 k( 76) = ( 0.4000000 -0.2535027 -0.1088487), 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: 41905 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 34559 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 190, 40) NL pseudopotentials 0.30 Mb ( 95, 204) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 875) G-vector shells 0.01 Mb ( 818) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.46 Mb ( 190, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.25 Mb ( 204, 2, 40) Arrays for rho mixing 0.61 Mb ( 5000, 8) Initial potential from superposition of free atoms starting charge 31.99745, renormalised to 32.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 76.4 secs per-process dynamical memory: 49.9 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.08E-04, avg # of iterations = 1.5 total cpu time spent up to now is 112.9 secs total energy = -103.07265738 Ry Harris-Foulkes estimate = -103.13879546 Ry estimated scf accuracy < 0.22987587 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.18E-04, avg # of iterations = 1.0 total cpu time spent up to now is 126.1 secs total energy = -103.06164372 Ry Harris-Foulkes estimate = -103.08369150 Ry estimated scf accuracy < 0.06591194 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 3.8 total cpu time spent up to now is 144.8 secs total energy = -103.07153146 Ry Harris-Foulkes estimate = -103.07212767 Ry estimated scf accuracy < 0.00634525 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 3.5 total cpu time spent up to now is 160.2 secs total energy = -103.07207523 Ry Harris-Foulkes estimate = -103.07198566 Ry estimated scf accuracy < 0.00177074 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.53E-06, avg # of iterations = 2.3 total cpu time spent up to now is 173.9 secs total energy = -103.07210604 Ry Harris-Foulkes estimate = -103.07215307 Ry estimated scf accuracy < 0.00009321 Ry iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 3.9 total cpu time spent up to now is 192.7 secs total energy = -103.07212954 Ry Harris-Foulkes estimate = -103.07213190 Ry estimated scf accuracy < 0.00001200 Ry iteration # 7 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.75E-08, avg # of iterations = 2.1 total cpu time spent up to now is 209.5 secs total energy = -103.07212941 Ry Harris-Foulkes estimate = -103.07213548 Ry estimated scf accuracy < 0.00001331 Ry iteration # 8 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.75E-08, avg # of iterations = 2.0 total cpu time spent up to now is 226.1 secs total energy = -103.07213067 Ry Harris-Foulkes estimate = -103.07213114 Ry estimated scf accuracy < 0.00000145 Ry iteration # 9 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.52E-09, avg # of iterations = 2.1 total cpu time spent up to now is 242.1 secs total energy = -103.07213105 Ry Harris-Foulkes estimate = -103.07213112 Ry estimated scf accuracy < 0.00000021 Ry iteration # 10 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.58E-10, avg # of iterations = 2.0 total cpu time spent up to now is 256.8 secs total energy = -103.07213106 Ry Harris-Foulkes estimate = -103.07213109 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.98E-10, avg # of iterations = 2.0 total cpu time spent up to now is 272.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4337 PWs) bands (ev): -12.7735 -12.7735 -9.8429 -9.8429 -9.3393 -9.3393 -9.1677 -9.1677 -5.6451 -5.6451 -2.3570 -2.3570 -2.0193 -2.0193 -1.9264 -1.9264 -1.9134 -1.9134 0.3946 0.3946 0.5904 0.5904 0.9684 0.9684 1.1320 1.1320 1.9897 1.9897 2.1041 2.1041 2.2603 2.2603 6.1513 6.1513 6.2794 6.2794 7.1803 7.1803 7.9800 7.9802 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2525 ( 4336 PWs) bands (ev): -12.7194 -12.7194 -9.9588 -9.9586 -9.3700 -9.3688 -9.2039 -9.2027 -5.4485 -5.4482 -2.4243 -2.4224 -2.0415 -2.0351 -1.9875 -1.9766 -1.7414 -1.7382 0.5483 0.5603 0.7175 0.7232 0.7762 0.7792 1.1908 1.2014 1.7951 1.8091 1.9402 1.9558 2.2591 2.2606 6.2107 6.2129 6.6371 6.6382 7.2522 7.2546 7.7040 7.7092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5050 ( 4328 PWs) bands (ev): -12.6019 -12.6019 -10.1808 -10.1805 -9.4128 -9.4112 -9.2944 -9.2927 -5.0465 -5.0462 -2.5653 -2.5627 -2.1821 -2.1778 -1.9348 -1.9304 -1.3261 -1.3247 -0.0563 -0.0531 0.8619 0.8674 0.9601 0.9620 1.5623 1.5653 1.7212 1.7336 1.7773 1.7857 2.3757 2.3801 5.9814 5.9863 6.6168 6.6204 6.8361 6.8413 7.3181 7.3247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7576 ( 4322 PWs) bands (ev): -12.5374 -12.5374 -10.2895 -10.2895 -9.4133 -9.4133 -9.3597 -9.3597 -4.8331 -4.8331 -2.6449 -2.6449 -2.2550 -2.2550 -1.8041 -1.8041 -1.2451 -1.2451 -0.2105 -0.2105 0.7391 0.7391 0.8828 0.8828 1.7252 1.7252 1.8526 1.8526 1.9685 1.9685 2.4929 2.4929 5.7267 5.7267 6.2554 6.2554 6.6720 6.6720 7.1712 7.1712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2017 0.1541 ( 4326 PWs) bands (ev): -12.7059 -12.7058 -10.0062 -10.0062 -9.3551 -9.3536 -9.2175 -9.2159 -5.3911 -5.3908 -2.3888 -2.3872 -2.1241 -2.1159 -1.9399 -1.9336 -1.6649 -1.6584 0.5105 0.5115 0.6153 0.6305 0.9226 0.9345 1.0868 1.0974 1.8438 1.8756 1.9430 1.9807 2.1597 2.1654 6.2088 6.2208 6.5299 6.5389 7.1247 7.1286 7.6545 7.6685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2017 0.4066 ( 4321 PWs) bands (ev): -12.6017 -12.6017 -10.2261 -10.2260 -9.3922 -9.3900 -9.2648 -9.2625 -5.0242 -5.0240 -2.4689 -2.4671 -2.1897 -2.1873 -1.9987 -1.9957 -1.2544 -1.2514 -0.2298 -0.2264 0.8473 0.8669 1.0691 1.0897 1.3238 1.3311 1.8327 1.8445 1.9346 1.9482 2.1510 2.1600 5.9477 5.9518 6.6511 6.6546 6.9082 6.9154 7.3160 7.3241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2017 0.6592 ( 4323 PWs) bands (ev): -12.5415 -12.5415 -10.2925 -10.2924 -9.4187 -9.4163 -9.3467 -9.3443 -4.8283 -4.8282 -2.5416 -2.5405 -2.2066 -2.2045 -1.9481 -1.9463 -1.2768 -1.2749 -0.1999 -0.1971 0.7483 0.7577 0.9570 0.9690 1.5870 1.6008 1.8760 1.8933 1.9886 2.0020 2.3694 2.3758 5.7183 5.7198 6.2572 6.2631 6.8143 6.8215 7.1123 7.1140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2017-0.6034 ( 4320 PWs) bands (ev): -12.5936 -12.5936 -10.1437 -10.1435 -9.4437 -9.4435 -9.3408 -9.3405 -5.0277 -5.0273 -2.4808 -2.4784 -2.1910 -2.1860 -1.8711 -1.8671 -1.5046 -1.5013 0.2063 0.2093 0.6938 0.7073 0.9218 0.9483 1.5016 1.5088 1.6609 1.6818 1.8217 1.8340 2.5474 2.5501 5.8284 5.8336 6.6240 6.6300 6.8826 6.8861 7.1692 7.1739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2017-0.3509 ( 4316 PWs) bands (ev): -12.6954 -12.6954 -9.9280 -9.9275 -9.4325 -9.4320 -9.2648 -9.2642 -5.3972 -5.3967 -2.3814 -2.3796 -2.0283 -2.0259 -1.9563 -1.9487 -1.6877 -1.6813 0.5367 0.5424 0.7084 0.7144 0.7978 0.8035 1.2719 1.2758 1.4790 1.4952 1.8236 1.8287 2.5471 2.5506 6.1935 6.1983 6.8890 6.8990 7.2355 7.2461 7.3974 7.4044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2017-0.0984 ( 4323 PWs) bands (ev): -12.7483 -12.7483 -9.8540 -9.8538 -9.3751 -9.3748 -9.2179 -9.2175 -5.5718 -5.5713 -2.3390 -2.3385 -2.0350 -2.0194 -1.9329 -1.9183 -1.8209 -1.8101 0.4573 0.4619 0.6204 0.6339 1.0337 1.0465 1.1205 1.1302 1.5867 1.5892 2.0135 2.0169 2.4011 2.4023 6.2436 6.2550 6.5442 6.5551 7.2506 7.2528 7.7221 7.7257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4033 0.3083 ( 4302 PWs) bands (ev): -12.5818 -12.5818 -10.2742 -10.2741 -9.3631 -9.3609 -9.3066 -9.3045 -4.9436 -4.9434 -2.4299 -2.4283 -2.2136 -2.2097 -1.8672 -1.8644 -1.3135 -1.3086 -0.2797 -0.2754 0.7668 0.7847 1.0373 1.0596 1.3409 1.3482 1.7799 1.7951 1.9330 1.9390 2.2132 2.2216 5.8285 5.8325 6.4913 6.4974 7.1139 7.1219 7.2632 7.2727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4033 0.5608 ( 4313 PWs) bands (ev): -12.5566 -12.5566 -10.2957 -10.2956 -9.3871 -9.3848 -9.3361 -9.3337 -4.8600 -4.8599 -2.4285 -2.4272 -2.1734 -2.1718 -1.9477 -1.9448 -1.3529 -1.3493 -0.2164 -0.2131 0.8002 0.8072 0.9427 0.9515 1.4257 1.4385 1.7880 1.7980 2.0179 2.0297 2.2841 2.2916 5.7204 5.7217 6.3135 6.3192 7.0693 7.0709 7.1711 7.1778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4033 0.8133 ( 4311 PWs) bands (ev): -12.6080 -12.6080 -10.1074 -10.1074 -9.4591 -9.4589 -9.3308 -9.3306 -5.0770 -5.0767 -2.3409 -2.3390 -2.0999 -2.0935 -1.9251 -1.9228 -1.6316 -1.6252 0.3385 0.3454 0.6666 0.6764 0.8859 0.9064 1.2828 1.2924 1.7332 1.7419 1.8649 1.8666 2.4973 2.5003 5.6894 5.6926 6.6774 6.6864 7.0377 7.0410 7.1861 7.1947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4033-0.4493 ( 4322 PWs) bands (ev): -12.6752 -12.6752 -9.9004 -9.9002 -9.5095 -9.5093 -9.2920 -9.2917 -5.3642 -5.3640 -2.3136 -2.3130 -2.0217 -2.0180 -1.8311 -1.8266 -1.6509 -1.6478 0.3928 0.4042 0.5662 0.5819 0.7878 0.7898 1.3264 1.3433 1.4187 1.4351 1.8194 1.8215 2.6887 2.6901 6.0632 6.0644 7.1007 7.1048 7.2366 7.2442 7.3077 7.3122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4033-0.1968 ( 4317 PWs) bands (ev): -12.6983 -12.6983 -9.8760 -9.8758 -9.4756 -9.4754 -9.2749 -9.2747 -5.4352 -5.4348 -2.3126 -2.3116 -2.0028 -1.9922 -1.9075 -1.8940 -1.6457 -1.6387 0.4400 0.4432 0.6794 0.6920 0.8397 0.8632 1.1018 1.1141 1.3890 1.4079 1.9181 1.9207 2.6245 2.6275 6.1367 6.1413 7.0669 7.0735 7.2224 7.2279 7.3124 7.3216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4033 0.0557 ( 4314 PWs) bands (ev): -12.6560 -12.6560 -10.0631 -10.0630 -9.3938 -9.3931 -9.2915 -9.2908 -5.2289 -5.2285 -2.3508 -2.3489 -2.1514 -2.1435 -1.8920 -1.8850 -1.5747 -1.5661 0.3217 0.3269 0.6775 0.6949 0.9553 0.9733 1.2273 1.2366 1.6142 1.6198 1.8993 1.9048 2.3365 2.3396 5.8683 5.8741 6.8509 6.8588 6.9354 6.9405 7.3823 7.3948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0259 0.1489 ( 4332 PWs) bands (ev): -12.7449 -12.7449 -9.8498 -9.8495 -9.3865 -9.3864 -9.2231 -9.2227 -5.5647 -5.5642 -2.3412 -2.3408 -2.0249 -2.0091 -1.9372 -1.9216 -1.8106 -1.8006 0.4458 0.4479 0.6245 0.6378 1.0625 1.0765 1.1420 1.1561 1.4998 1.5029 1.9969 2.0000 2.4415 2.4431 6.2924 6.3040 6.5755 6.5870 7.2759 7.2783 7.6744 7.6778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0259 0.4014 ( 4314 PWs) bands (ev): -12.6763 -12.6763 -9.9660 -9.9656 -9.4402 -9.4397 -9.2797 -9.2791 -5.3289 -5.3284 -2.3965 -2.3943 -2.0635 -2.0593 -1.9416 -1.9350 -1.6455 -1.6400 0.5264 0.5361 0.6586 0.6709 0.8255 0.8325 1.3059 1.3125 1.5213 1.5386 1.7758 1.7815 2.5608 2.5645 6.1203 6.1246 6.9235 6.9347 7.2001 7.2120 7.2958 7.3022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0259 0.6539 ( 4318 PWs) bands (ev): -12.5758 -12.5758 -10.1856 -10.1854 -9.4381 -9.4379 -9.3521 -9.3519 -4.9614 -4.9611 -2.5014 -2.4993 -2.2069 -2.2025 -1.8775 -1.8741 -1.4615 -1.4582 0.1334 0.1358 0.6829 0.6964 0.9285 0.9532 1.5379 1.5453 1.7362 1.7550 1.8586 1.8709 2.5237 2.5255 5.7719 5.7771 6.5018 6.5068 6.8374 6.8417 7.1493 7.1537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0259-0.6087 ( 4323 PWs) bands (ev): -12.5448 -12.5448 -10.2980 -10.2979 -9.4159 -9.4135 -9.3318 -9.3293 -4.8374 -4.8373 -2.5376 -2.5363 -2.2015 -2.1990 -1.9594 -1.9575 -1.2394 -1.2383 -0.2723 -0.2685 0.7810 0.7899 0.9847 0.9949 1.5506 1.5626 1.8680 1.8866 1.9982 2.0149 2.3242 2.3327 5.7487 5.7499 6.2782 6.2844 6.8521 6.8598 7.1249 7.1256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0259-0.3561 ( 4318 PWs) bands (ev): -12.6230 -12.6229 -10.1885 -10.1884 -9.3835 -9.3814 -9.2509 -9.2487 -5.0959 -5.0957 -2.4459 -2.4440 -2.1896 -2.1860 -1.9978 -1.9936 -1.3218 -1.3183 -0.1104 -0.1074 0.8116 0.8305 1.0799 1.1003 1.2717 1.2813 1.8307 1.8333 1.9212 1.9330 2.1274 2.1348 6.0106 6.0157 6.7755 6.7812 6.8510 6.8576 7.3874 7.3974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0259-0.1036 ( 4327 PWs) bands (ev): -12.7216 -12.7216 -9.9626 -9.9626 -9.3529 -9.3517 -9.2144 -9.2131 -5.4519 -5.4516 -2.3783 -2.3770 -2.0945 -2.0851 -1.9253 -1.9185 -1.7379 -1.7296 0.5511 0.5626 0.6774 0.6842 0.8471 0.8568 1.0609 1.0716 1.8431 1.8679 1.9606 1.9890 2.2017 2.2055 6.2011 6.2136 6.5078 6.5177 7.1462 7.1492 7.7181 7.7310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1758 0.3030 ( 4311 PWs) bands (ev): -12.6690 -12.6690 -10.0157 -10.0156 -9.4094 -9.4089 -9.2869 -9.2864 -5.2857 -5.2853 -2.3302 -2.3284 -2.1233 -2.1143 -1.9016 -1.8928 -1.6173 -1.6083 0.4405 0.4468 0.6728 0.6884 0.8923 0.9065 1.1991 1.2085 1.5348 1.5426 1.9230 1.9263 2.4001 2.4031 5.8937 5.8994 6.9056 6.9108 6.9772 6.9839 7.3735 7.3847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1758 0.5555 ( 4327 PWs) bands (ev): -12.5722 -12.5722 -10.2218 -10.2217 -9.4288 -9.4282 -9.3258 -9.3251 -4.9423 -4.9421 -2.4229 -2.4222 -2.2436 -2.2412 -2.0230 -2.0207 -1.3676 -1.3654 -0.0242 -0.0217 0.7848 0.7924 1.0090 1.0223 1.4913 1.4991 1.8335 1.8455 1.9117 1.9176 2.3740 2.3806 5.7295 5.7310 6.5655 6.5729 6.8227 6.8306 7.1411 7.1461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1758 0.8081 ( 4321 PWs) bands (ev): -12.5397 -12.5397 -10.2843 -10.2842 -9.4170 -9.4167 -9.3573 -9.3569 -4.8310 -4.8310 -2.4453 -2.4445 -2.2777 -2.2762 -2.1337 -2.1322 -1.1592 -1.1590 -0.2420 -0.2414 0.8083 0.8118 1.0594 1.0648 1.6026 1.6072 1.9355 1.9481 1.9725 1.9834 2.3373 2.3410 5.7325 5.7336 6.3849 6.3886 6.5995 6.6033 7.0976 7.0981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1758-0.4545 ( 4326 PWs) bands (ev): -12.6089 -12.6089 -10.1476 -10.1475 -9.4279 -9.4273 -9.3043 -9.3036 -5.0692 -5.0690 -2.3910 -2.3898 -2.1948 -2.1913 -1.9546 -1.9504 -1.4965 -1.4915 0.1445 0.1485 0.7874 0.7944 0.9432 0.9523 1.3530 1.3594 1.7269 1.7393 1.9044 1.9075 2.3905 2.3963 5.7657 5.7681 6.7281 6.7341 6.9716 6.9785 7.2232 7.2341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1758-0.2020 ( 4310 PWs) bands (ev): -12.7026 -12.7025 -9.9352 -9.9351 -9.3890 -9.3886 -9.2881 -9.2876 -5.4134 -5.4129 -2.2856 -2.2843 -2.0956 -2.0840 -1.8657 -1.8557 -1.6877 -1.6760 0.5713 0.5875 0.6977 0.7077 0.8191 0.8319 1.1334 1.1488 1.4809 1.4850 1.8996 1.9039 2.3990 2.4004 5.9749 5.9830 6.8412 6.8482 7.0591 7.0642 7.4392 7.4472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1758 0.0505 ( 4315 PWs) bands (ev): -12.7306 -12.7306 -9.8632 -9.8632 -9.3601 -9.3599 -9.3016 -9.3014 -5.5247 -5.5241 -2.2221 -2.2214 -2.0947 -2.0816 -1.8253 -1.8205 -1.7591 -1.7427 0.5281 0.5440 0.7567 0.7646 0.9318 0.9470 1.0179 1.0259 1.5891 1.5942 1.7616 1.7663 2.3972 2.3981 5.9904 5.9999 6.7672 6.7775 7.3013 7.3055 7.5149 7.5204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3774 0.4571 ( 4312 PWs) bands (ev): -12.5619 -12.5619 -10.2708 -10.2707 -9.3973 -9.3954 -9.3407 -9.3388 -4.8823 -4.8821 -2.4167 -2.4151 -2.1575 -2.1548 -1.9736 -1.9705 -1.3924 -1.3880 -0.1225 -0.1187 0.7726 0.7794 0.9445 0.9526 1.4369 1.4495 1.7954 1.8067 1.9840 1.9967 2.3113 2.3185 5.6870 5.6888 6.3440 6.3506 7.0301 7.0315 7.1755 7.1838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3774 0.7097 ( 4326 PWs) bands (ev): -12.5501 -12.5501 -10.2747 -10.2746 -9.4140 -9.4131 -9.3426 -9.3417 -4.8629 -4.8628 -2.4521 -2.4515 -2.2532 -2.2508 -2.0794 -2.0778 -1.2188 -1.2176 -0.2085 -0.2065 0.8041 0.8084 1.0413 1.0478 1.5427 1.5530 1.8936 1.9073 1.9589 1.9696 2.3374 2.3455 5.7335 5.7345 6.4073 6.4148 6.7403 6.7486 7.1238 7.1266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3774 0.9622 ( 4330 PWs) bands (ev): -12.6080 -12.6080 -10.0996 -10.0995 -9.4741 -9.4739 -9.3184 -9.3182 -5.0854 -5.0852 -2.3405 -2.3383 -2.1660 -2.1611 -1.9256 -1.9223 -1.6360 -1.6339 0.3880 0.3897 0.6131 0.6278 0.8884 0.9136 1.4401 1.4436 1.6714 1.6915 1.8393 1.8511 2.5288 2.5293 5.7530 5.7558 6.8249 6.8354 6.9546 6.9624 7.1372 7.1433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3774-0.3004 ( 4318 PWs) bands (ev): -12.6729 -12.6729 -9.9079 -9.9077 -9.4874 -9.4873 -9.3246 -9.3244 -5.3567 -5.3563 -2.2552 -2.2543 -1.9847 -1.9720 -1.8407 -1.8267 -1.6336 -1.6268 0.4911 0.5042 0.6670 0.6860 0.7821 0.7968 1.0105 1.0240 1.4151 1.4248 1.8811 1.8848 2.6398 2.6417 5.8659 5.8709 6.9783 6.9838 7.1683 7.1721 7.3247 7.3294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3774-0.0479 ( 4317 PWs) bands (ev): -12.6860 -12.6860 -9.8904 -9.8903 -9.4424 -9.4421 -9.3552 -9.3548 -5.4061 -5.4056 -2.1586 -2.1558 -2.0341 -2.0263 -1.7748 -1.7670 -1.6263 -1.6166 0.5812 0.5965 0.7404 0.7436 0.8448 0.8521 1.0110 1.0238 1.3098 1.3194 1.7087 1.7143 2.5374 2.5390 5.7257 5.7314 7.0131 7.0195 7.1603 7.1624 7.2488 7.2548 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3774 0.2046 ( 4312 PWs) bands (ev): -12.6331 -12.6331 -10.0805 -10.0804 -9.4031 -9.4008 -9.3559 -9.3536 -5.1527 -5.1522 -2.2475 -2.2451 -2.1341 -2.1265 -1.7672 -1.7585 -1.6235 -1.6093 0.2983 0.3051 0.5641 0.5777 1.0284 1.0550 1.3140 1.3270 1.6270 1.6317 1.6789 1.6809 2.3453 2.3463 5.6344 5.6389 6.5913 6.5979 7.1080 7.1095 7.2550 7.2638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4293-0.1594 ( 4320 PWs) bands (ev): -12.5823 -12.5823 -10.2570 -10.2569 -9.4001 -9.3978 -9.2805 -9.2781 -4.9595 -4.9594 -2.4918 -2.4901 -2.1903 -2.1881 -1.9923 -1.9901 -1.2108 -1.2086 -0.3093 -0.3054 0.8608 0.8788 1.0485 1.0669 1.3823 1.3890 1.8341 1.8514 1.9572 1.9751 2.1866 2.1970 5.8895 5.8926 6.5282 6.5323 6.9353 6.9429 7.2484 7.2546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4293 0.0932 ( 4326 PWs) bands (ev): -12.6454 -12.6454 -10.0517 -10.0514 -9.4338 -9.4330 -9.2896 -9.2887 -5.2094 -5.2089 -2.4448 -2.4422 -2.1283 -2.1241 -1.9384 -1.9326 -1.5579 -1.5536 0.3406 0.3444 0.7503 0.7553 0.8750 0.8871 1.4307 1.4417 1.5573 1.5800 1.7728 1.7807 2.5018 2.5058 6.0038 6.0083 6.8602 6.8705 7.0505 7.0581 7.2691 7.2749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4293 0.3457 ( 4317 PWs) bands (ev): -12.6775 -12.6774 -9.8843 -9.8836 -9.4825 -9.4821 -9.3347 -9.3341 -5.3785 -5.3778 -2.3049 -2.3040 -1.9604 -1.9447 -1.8511 -1.8361 -1.6607 -1.6562 0.4697 0.4813 0.5966 0.6114 0.8116 0.8158 1.1563 1.1756 1.3554 1.3667 1.8064 1.8117 2.7403 2.7436 6.0785 6.0818 6.9080 6.9112 7.2990 7.3083 7.4142 7.4180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4293-0.9169 ( 4322 PWs) bands (ev): -12.6547 -12.6547 -9.9173 -9.9168 -9.4856 -9.4848 -9.3853 -9.3846 -5.3098 -5.3092 -2.2054 -2.2045 -1.9534 -1.9419 -1.7652 -1.7537 -1.6402 -1.6378 0.4321 0.4406 0.6962 0.7248 0.7865 0.8047 1.0087 1.0214 1.3789 1.3836 1.7840 1.7887 2.6938 2.6959 5.7221 5.7276 6.7824 6.7852 7.1129 7.1156 7.5193 7.5223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4293-0.6644 ( 4307 PWs) bands (ev): -12.5946 -12.5946 -10.1299 -10.1298 -9.4703 -9.4681 -9.3585 -9.3563 -5.0155 -5.0151 -2.2270 -2.2252 -2.0071 -2.0014 -1.8562 -1.8533 -1.6876 -1.6791 0.2627 0.2692 0.6494 0.6560 0.8904 0.9008 1.3204 1.3267 1.6972 1.7035 1.7907 1.7977 2.3905 2.3923 5.5046 5.5080 6.3824 6.3871 6.9184 6.9217 7.3696 7.3749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.4293-0.4119 ( 4303 PWs) bands (ev): -12.5537 -12.5536 -10.3016 -10.3015 -9.4300 -9.4273 -9.3027 -9.2998 -4.8312 -4.8309 -2.3162 -2.3143 -2.1677 -2.1658 -1.9156 -1.9118 -1.5251 -1.5220 -0.1916 -0.1864 0.8527 0.8583 1.0118 1.0213 1.2696 1.2825 1.8447 1.8585 2.0310 2.0522 2.1853 2.2007 5.6926 5.6933 6.1857 6.1904 7.0796 7.0851 7.2425 7.2448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2276-0.0052 ( 4334 PWs) bands (ev): -12.6980 -12.6980 -10.0020 -10.0017 -9.3801 -9.3789 -9.2191 -9.2177 -5.3731 -5.3728 -2.4468 -2.4444 -2.0599 -2.0553 -2.0085 -1.9991 -1.6530 -1.6504 0.4912 0.4983 0.6925 0.7004 0.8324 0.8414 1.2652 1.2767 1.7500 1.7653 1.8849 1.9017 2.2682 2.2704 6.1885 6.1910 6.7316 6.7322 7.1800 7.1821 7.6108 7.6176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2276 0.2473 ( 4317 PWs) bands (ev): -12.7164 -12.7164 -9.8616 -9.8610 -9.4238 -9.4237 -9.2749 -9.2741 -5.4828 -5.4821 -2.3655 -2.3647 -1.9714 -1.9581 -1.8818 -1.8736 -1.8278 -1.8233 0.5590 0.5658 0.5942 0.6045 0.9840 0.9873 1.1258 1.1298 1.5906 1.6016 1.6623 1.6657 2.6235 2.6270 6.4108 6.4136 6.8336 6.8404 7.1686 7.1776 7.6913 7.6969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2276 0.4998 ( 4326 PWs) bands (ev): -12.6598 -12.6597 -9.9400 -9.9394 -9.4447 -9.4446 -9.3713 -9.3706 -5.2977 -5.2969 -2.3424 -2.3404 -2.0312 -2.0209 -1.8000 -1.7949 -1.6733 -1.6684 0.5263 0.5351 0.6784 0.6868 0.8071 0.8221 1.1483 1.1609 1.3462 1.3595 1.8025 1.8101 2.7237 2.7276 6.0426 6.0472 6.8567 6.8649 7.1376 7.1389 7.3246 7.3275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2276-0.7628 ( 4327 PWs) bands (ev): -12.5772 -12.5772 -10.1608 -10.1606 -9.4510 -9.4482 -9.3847 -9.3818 -4.9548 -4.9544 -2.4022 -2.4000 -2.1089 -2.1026 -1.7798 -1.7758 -1.6331 -1.6265 0.3058 0.3085 0.5580 0.5759 0.8265 0.8534 1.4854 1.5051 1.6716 1.6839 1.8727 1.8745 2.5049 2.5057 5.6616 5.6675 6.3468 6.3517 6.9275 6.9346 7.1929 7.1983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.2276-0.5103 ( 4309 PWs) bands (ev): -12.5502 -12.5502 -10.3061 -10.3060 -9.4382 -9.4354 -9.2942 -9.2913 -4.8249 -4.8246 -2.3977 -2.3956 -2.0883 -2.0823 -2.0311 -2.0273 -1.4298 -1.4288 -0.2493 -0.2434 0.8654 0.8876 1.0149 1.0399 1.3346 1.3414 1.9036 1.9242 2.0054 2.0194 2.1824 2.1965 5.7333 5.7349 6.1928 6.1972 7.0476 7.0504 7.1670 7.1713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.2276-0.2577 ( 4312 PWs) bands (ev): -12.6153 -12.6152 -10.2237 -10.2236 -9.3892 -9.3867 -9.2261 -9.2236 -5.0601 -5.0599 -2.3750 -2.3728 -2.2415 -2.2376 -2.0633 -2.0581 -1.2139 -1.2126 -0.2858 -0.2837 0.8944 0.9150 1.1652 1.1726 1.1801 1.1966 1.8849 1.8878 1.9257 1.9283 2.0622 2.0631 6.0889 6.0937 6.7176 6.7192 6.8332 6.8404 7.3447 7.3507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0518 0.2978 ( 4316 PWs) bands (ev): -12.6967 -12.6967 -9.8565 -9.8563 -9.4990 -9.4988 -9.2769 -9.2767 -5.4430 -5.4427 -2.3269 -2.3261 -1.9832 -1.9795 -1.8704 -1.8633 -1.6205 -1.6154 0.3707 0.3723 0.5823 0.5872 0.8603 0.8762 1.1616 1.1777 1.4237 1.4430 1.8618 1.8641 2.6829 2.6855 6.2108 6.2138 7.1778 7.1834 7.2227 7.2249 7.2941 7.2992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0518 0.5503 ( 4318 PWs) bands (ev): -12.6510 -12.6510 -9.9703 -9.9701 -9.4983 -9.4982 -9.3076 -9.3074 -5.2628 -5.2625 -2.3027 -2.3018 -2.0633 -2.0573 -1.7877 -1.7821 -1.7455 -1.7417 0.4718 0.4866 0.6565 0.6636 0.7054 0.7241 1.3087 1.3141 1.5036 1.5129 1.8450 1.8484 2.6383 2.6393 5.8863 5.8888 7.0304 7.0429 7.1120 7.1180 7.2476 7.2532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0518 0.8028 ( 4317 PWs) bands (ev): -12.5812 -12.5812 -10.1984 -10.1984 -9.4261 -9.4253 -9.3405 -9.3397 -4.9627 -4.9624 -2.3826 -2.3805 -2.1225 -2.1175 -1.9876 -1.9861 -1.5017 -1.4962 0.1028 0.1076 0.7345 0.7377 0.9269 0.9336 1.3877 1.3969 1.8095 1.8243 1.8907 1.9077 2.3917 2.3970 5.6520 5.6548 6.4710 6.4787 7.0032 7.0054 7.1842 7.1937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0518-0.4598 ( 4315 PWs) bands (ev): -12.5564 -12.5564 -10.3171 -10.3171 -9.3741 -9.3716 -9.3216 -9.3190 -4.8559 -4.8558 -2.4399 -2.4394 -2.1971 -2.1963 -1.8922 -1.8906 -1.3026 -1.3013 -0.3384 -0.3363 0.8556 0.8663 0.9326 0.9422 1.3756 1.3863 1.7766 1.7853 2.0349 2.0451 2.2496 2.2573 5.7839 5.7847 6.3273 6.3299 7.1563 7.1607 7.1782 7.1797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0518-0.2072 ( 4311 PWs) bands (ev): -12.6104 -12.6104 -10.2029 -10.2029 -9.3647 -9.3630 -9.3024 -9.3007 -5.0479 -5.0476 -2.4071 -2.4051 -2.2053 -2.1997 -1.8758 -1.8717 -1.4007 -1.3941 -0.0739 -0.0690 0.7075 0.7248 1.0594 1.0830 1.3269 1.3378 1.7763 1.7874 1.8602 1.8658 2.2112 2.2183 5.8437 5.8491 6.6244 6.6334 7.0175 7.0239 7.3258 7.3389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0518 0.0453 ( 4312 PWs) bands (ev): -12.6801 -12.6801 -9.9715 -9.9713 -9.4263 -9.4259 -9.2826 -9.2822 -5.3367 -5.3363 -2.3136 -2.3122 -2.0917 -2.0814 -1.9126 -1.9016 -1.6442 -1.6351 0.5317 0.5424 0.6586 0.6714 0.8434 0.8555 1.1713 1.1811 1.4624 1.4732 1.9382 1.9406 2.4648 2.4678 5.9360 5.9415 6.9304 6.9371 7.0669 7.0754 7.3500 7.3599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1498 0.4519 ( 4316 PWs) bands (ev): -12.6371 -12.6371 -10.0134 -10.0133 -9.4877 -9.4876 -9.3159 -9.3157 -5.2028 -5.2025 -2.3083 -2.3069 -2.0792 -2.0726 -1.8128 -1.8069 -1.7439 -1.7354 0.5004 0.5169 0.5996 0.6106 0.7778 0.8014 1.2723 1.2806 1.5797 1.5899 1.8573 1.8604 2.5982 2.5995 5.8054 5.8083 6.9293 6.9419 7.0786 7.0857 7.2153 7.2215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1498 0.7044 ( 4336 PWs) bands (ev): -12.5677 -12.5677 -10.2191 -10.2190 -9.4388 -9.4384 -9.3321 -9.3317 -4.9308 -4.9307 -2.4099 -2.4087 -2.2568 -2.2541 -2.0443 -2.0416 -1.3785 -1.3774 0.0141 0.0156 0.7571 0.7675 1.0191 1.0367 1.5407 1.5465 1.8216 1.8455 1.9013 1.9189 2.3976 2.4019 5.7218 5.7241 6.5833 6.5897 6.7487 6.7554 7.1138 7.1158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1498 0.9570 ( 4322 PWs) bands (ev): -12.5471 -12.5471 -10.2991 -10.2990 -9.3960 -9.3943 -9.3454 -9.3436 -4.8394 -4.8393 -2.4548 -2.4536 -2.1815 -2.1801 -2.0644 -2.0617 -1.2399 -1.2377 -0.2538 -0.2515 0.7994 0.8038 0.9890 0.9924 1.5011 1.5159 1.8328 1.8464 2.0215 2.0353 2.3164 2.3259 5.7279 5.7287 6.3043 6.3103 6.9024 6.9094 7.1346 7.1377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1498-0.3056 ( 4311 PWs) bands (ev): -12.6022 -12.6022 -10.1704 -10.1704 -9.4008 -9.3987 -9.3452 -9.3430 -5.0255 -5.0251 -2.3207 -2.3182 -2.1477 -2.1418 -1.8203 -1.8148 -1.5714 -1.5616 0.1149 0.1210 0.6459 0.6599 0.9885 1.0123 1.3496 1.3591 1.7392 1.7528 1.7988 1.8106 2.3126 2.3157 5.6404 5.6441 6.4633 6.4708 7.1230 7.1249 7.2345 7.2443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1498-0.0531 ( 4313 PWs) bands (ev): -12.6715 -12.6715 -9.9499 -9.9499 -9.4201 -9.4190 -9.3628 -9.3617 -5.3312 -5.3306 -2.1675 -2.1664 -2.0826 -2.0751 -1.7427 -1.7340 -1.6538 -1.6380 0.5224 0.5346 0.6023 0.6128 0.9727 0.9879 1.1668 1.1782 1.4172 1.4241 1.6220 1.6274 2.4552 2.4564 5.6642 5.6695 6.8914 6.8967 7.1001 7.1024 7.2336 7.2409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1498 0.1994 ( 4308 PWs) bands (ev): -12.6864 -12.6864 -9.8717 -9.8716 -9.4744 -9.4743 -9.3364 -9.3362 -5.4164 -5.4159 -2.2088 -2.2066 -1.9776 -1.9647 -1.8350 -1.8204 -1.5950 -1.5885 0.5866 0.5961 0.6918 0.7077 0.7952 0.8129 0.8947 0.9123 1.3323 1.3423 1.8427 1.8477 2.6221 2.6240 5.8422 5.8481 6.9524 6.9571 7.2291 7.2319 7.3408 7.3448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3515 0.6060 ( 4322 PWs) bands (ev): -12.5498 -12.5498 -10.2540 -10.2540 -9.4256 -9.4242 -9.3620 -9.3606 -4.8634 -4.8632 -2.5318 -2.5304 -2.2155 -2.2127 -1.9147 -1.9123 -1.3649 -1.3619 -0.0299 -0.0286 0.6997 0.7123 0.9232 0.9421 1.6013 1.6142 1.8445 1.8582 1.9372 1.9424 2.4547 2.4568 5.7062 5.7100 6.3193 6.3243 6.7891 6.7950 7.1178 7.1213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3515 0.8586 ( 4337 PWs) bands (ev): -12.5430 -12.5430 -10.2733 -10.2733 -9.4196 -9.4186 -9.3609 -9.3599 -4.8442 -4.8440 -2.5632 -2.5622 -2.2429 -2.2411 -1.9189 -1.9171 -1.2825 -1.2804 -0.1307 -0.1300 0.7331 0.7432 0.9346 0.9492 1.6456 1.6570 1.8600 1.8733 1.9570 1.9623 2.4466 2.4490 5.7175 5.7204 6.3058 6.3096 6.7109 6.7159 7.1304 7.1328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3515 1.1111 ( 4314 PWs) bands (ev): -12.5947 -12.5947 -10.1190 -10.1188 -9.4595 -9.4576 -9.3728 -9.3708 -5.0249 -5.0245 -2.3327 -2.3310 -2.0267 -2.0194 -1.8654 -1.8626 -1.6481 -1.6411 0.3471 0.3553 0.6054 0.6185 0.8255 0.8455 1.3471 1.3579 1.6963 1.7038 1.8237 1.8267 2.5005 2.5015 5.6179 5.6229 6.4644 6.4712 6.9537 6.9592 7.2707 7.2762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3515-0.1515 ( 4303 PWs) bands (ev): -12.6506 -12.6506 -9.9263 -9.9261 -9.5031 -9.5022 -9.3840 -9.3831 -5.3073 -5.3069 -2.0754 -2.0710 -1.9830 -1.9816 -1.6836 -1.6809 -1.6043 -1.5966 0.5094 0.5284 0.5865 0.6034 0.8640 0.8714 1.1571 1.1605 1.3502 1.3574 1.5299 1.5405 2.5744 2.5756 5.4431 5.4465 6.7842 6.7872 6.8877 6.8896 7.5660 7.5711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3515 0.1010 ( 4305 PWs) bands (ev): -12.6568 -12.6568 -9.9024 -9.9022 -9.5088 -9.5082 -9.3846 -9.3840 -5.3440 -5.3435 -2.0632 -2.0574 -1.9691 -1.9686 -1.6608 -1.6592 -1.5800 -1.5726 0.4979 0.5064 0.6497 0.6568 0.8679 0.8746 1.1483 1.1529 1.3024 1.3084 1.4566 1.4679 2.5858 2.5869 5.4224 5.4253 6.7969 6.7984 6.9147 6.9167 7.5732 7.5791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3515 0.3535 ( 4306 PWs) bands (ev): -12.6077 -12.6077 -10.0769 -10.0768 -9.4689 -9.4671 -9.3760 -9.3742 -5.0829 -5.0825 -2.2726 -2.2711 -1.9983 -1.9903 -1.8240 -1.8225 -1.6799 -1.6717 0.3862 0.3962 0.6264 0.6372 0.7990 0.8144 1.2887 1.2976 1.6302 1.6376 1.7849 1.7893 2.5146 2.5156 5.5811 5.5860 6.5385 6.5451 6.9184 6.9234 7.3588 7.3638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4552-0.0105 ( 4321 PWs) bands (ev): -12.5626 -12.5625 -10.2480 -10.2479 -9.4175 -9.4160 -9.3312 -9.3296 -4.9161 -4.9159 -2.6150 -2.6133 -2.2299 -2.2268 -1.8596 -1.8566 -1.2540 -1.2522 -0.1881 -0.1839 0.8134 0.8172 0.9266 0.9348 1.6574 1.6643 1.7819 1.7850 1.8781 1.8799 2.4436 2.4474 5.8408 5.8457 6.3917 6.3966 6.7442 6.7494 7.2287 7.2334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4552 0.2421 ( 4315 PWs) bands (ev): -12.6156 -12.6156 -10.0622 -10.0619 -9.4350 -9.4341 -9.3859 -9.3850 -5.1151 -5.1144 -2.4247 -2.4223 -2.1264 -2.1191 -1.7811 -1.7769 -1.5931 -1.5879 0.3816 0.3876 0.6254 0.6347 0.8768 0.9066 1.3704 1.3783 1.4439 1.4557 1.8445 1.8500 2.6485 2.6517 5.8947 5.9009 6.6538 6.6622 6.9609 6.9700 7.2151 7.2179 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4552 0.4946 ( 4320 PWs) bands (ev): -12.6515 -12.6515 -9.9005 -9.8999 -9.4802 -9.4789 -9.4262 -9.4251 -5.3221 -5.3215 -2.1099 -2.1080 -1.9670 -1.9588 -1.6918 -1.6864 -1.6279 -1.6267 0.4050 0.4117 0.6601 0.7011 0.7995 0.8390 1.0657 1.0764 1.2895 1.3000 1.6795 1.6844 2.7193 2.7223 5.5978 5.6033 6.6783 6.6800 7.1165 7.1174 7.6592 7.6624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4552-0.7680 ( 4304 PWs) bands (ev): -12.6390 -12.6390 -9.9300 -9.9298 -9.5330 -9.5320 -9.3907 -9.3897 -5.2825 -5.2823 -2.0238 -2.0224 -1.9607 -1.9604 -1.6655 -1.6634 -1.5866 -1.5851 0.4861 0.5100 0.5654 0.5915 0.7912 0.7955 1.2517 1.2595 1.2772 1.2874 1.5359 1.5391 2.6027 2.6039 5.3509 5.3537 6.6807 6.6825 6.8112 6.8127 7.7165 7.7189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4552-0.5155 ( 4289 PWs) bands (ev): -12.5862 -12.5862 -10.1345 -10.1344 -9.5037 -9.5017 -9.3515 -9.3493 -4.9861 -4.9859 -2.0954 -2.0909 -1.9733 -1.9609 -1.8886 -1.8809 -1.7785 -1.7778 0.2495 0.2558 0.6936 0.7005 0.9349 0.9423 1.2035 1.2073 1.7236 1.7298 1.8297 1.8368 2.3474 2.3500 5.4217 5.4239 6.3057 6.3071 6.8049 6.8066 7.4577 7.4622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.4552-0.2630 ( 4319 PWs) bands (ev): -12.5453 -12.5453 -10.2885 -10.2885 -9.4401 -9.4373 -9.3283 -9.3255 -4.8210 -4.8207 -2.4796 -2.4780 -2.1258 -2.1221 -1.9078 -1.9070 -1.4711 -1.4690 -0.1128 -0.1076 0.7558 0.7774 0.9176 0.9437 1.4860 1.4971 1.8930 1.9119 1.9956 2.0131 2.2874 2.2953 5.6844 5.6865 6.1844 6.1898 7.0096 7.0186 7.0621 7.0683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2535 0.1437 ( 4318 PWs) bands (ev): -12.6557 -12.6557 -10.0084 -10.0080 -9.4454 -9.4449 -9.2956 -9.2949 -5.2548 -5.2543 -2.4148 -2.4123 -2.1009 -2.0955 -1.9207 -1.9146 -1.6073 -1.6025 0.4423 0.4483 0.6962 0.7051 0.8420 0.8553 1.3578 1.3669 1.5501 1.5676 1.7499 1.7557 2.5687 2.5724 6.0437 6.0481 6.9137 6.9254 7.1271 7.1329 7.2310 7.2356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2535 0.3962 ( 4325 PWs) bands (ev): -12.6773 -12.6773 -9.8722 -9.8716 -9.4868 -9.4863 -9.3469 -9.3463 -5.3880 -5.3873 -2.2791 -2.2785 -1.9383 -1.9189 -1.8425 -1.8236 -1.6437 -1.6402 0.4396 0.4468 0.5931 0.6036 0.8260 0.8303 1.1345 1.1596 1.3002 1.3133 1.8192 1.8244 2.7554 2.7587 6.0290 6.0331 6.8487 6.8512 7.3834 7.3942 7.4395 7.4432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2535 0.6487 ( 4322 PWs) bands (ev): -12.6444 -12.6444 -9.9504 -9.9500 -9.4833 -9.4823 -9.3874 -9.3864 -5.2620 -5.2615 -2.2025 -2.2016 -1.9675 -1.9580 -1.7410 -1.7316 -1.6724 -1.6667 0.4523 0.4641 0.6820 0.7041 0.7667 0.7828 1.0669 1.0744 1.4365 1.4414 1.7612 1.7660 2.6484 2.6502 5.6494 5.6549 6.7853 6.7906 6.9808 6.9839 7.4985 7.5019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2535-0.6139 ( 4304 PWs) bands (ev): -12.5826 -12.5825 -10.1758 -10.1757 -9.4643 -9.4620 -9.3464 -9.3440 -4.9568 -4.9564 -2.2344 -2.2325 -2.0314 -2.0277 -1.8738 -1.8685 -1.6942 -1.6855 0.1726 0.1786 0.6767 0.6829 0.9382 0.9509 1.3089 1.3156 1.7693 1.7766 1.8424 1.8531 2.3226 2.3252 5.5148 5.5172 6.2926 6.2973 6.9476 6.9509 7.3340 7.3397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2535-0.3614 ( 4306 PWs) bands (ev): -12.5536 -12.5535 -10.3117 -10.3116 -9.4209 -9.4182 -9.2951 -9.2922 -4.8346 -4.8343 -2.3588 -2.3570 -2.1780 -2.1758 -1.9438 -1.9408 -1.4231 -1.4213 -0.2750 -0.2700 0.8736 0.8852 1.0181 1.0260 1.2924 1.3040 1.8405 1.8546 2.0201 2.0413 2.1961 2.2118 5.7453 5.7465 6.2228 6.2269 7.0943 7.0979 7.2209 7.2234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.2535-0.1088 ( 4325 PWs) bands (ev): -12.5946 -12.5946 -10.2234 -10.2232 -9.4015 -9.3995 -9.2801 -9.2780 -5.0077 -5.0075 -2.5029 -2.5009 -2.1870 -2.1845 -1.9877 -1.9846 -1.2653 -1.2627 -0.1967 -0.1933 0.8549 0.8717 1.0280 1.0437 1.4026 1.4068 1.8065 1.8186 1.9304 1.9407 2.2205 2.2282 5.9093 5.9125 6.6165 6.6204 6.8919 6.8991 7.2857 7.2930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 4.1059 ev ! total energy = -103.07213107 Ry Harris-Foulkes estimate = -103.07213107 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -20.69489933 Ry hartree contribution = 22.41443253 Ry xc contribution = -27.49452704 Ry ewald contribution = -77.29713723 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file AlPS4.save init_run : 8.15s CPU 27.94s WALL ( 1 calls) electrons : 192.63s CPU 196.55s WALL ( 1 calls) Called by init_run: wfcinit : 5.38s CPU 7.61s WALL ( 1 calls) potinit : 0.68s CPU 2.72s WALL ( 1 calls) Called by electrons: c_bands : 160.29s CPU 161.48s WALL ( 12 calls) sum_band : 27.22s CPU 27.96s WALL ( 12 calls) v_of_rho : 0.50s CPU 1.94s WALL ( 12 calls) v_h : 0.07s CPU 0.10s WALL ( 12 calls) v_xc : 0.43s CPU 1.20s WALL ( 12 calls) newd : 4.08s CPU 4.56s WALL ( 12 calls) mix_rho : 0.89s CPU 1.62s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.57s CPU 0.84s WALL ( 1900 calls) cegterg : 148.23s CPU 149.21s WALL ( 912 calls) Called by sum_band: sum_band:bec : 4.08s CPU 4.38s WALL ( 912 calls) addusdens : 1.27s CPU 1.33s WALL ( 12 calls) Called by *egterg: h_psi : 96.76s CPU 99.05s WALL ( 3231 calls) s_psi : 14.96s CPU 15.07s WALL ( 3231 calls) g_psi : 0.16s CPU 0.17s WALL ( 2243 calls) cdiaghg : 21.00s CPU 22.01s WALL ( 3079 calls) cegterg:over : 8.66s CPU 7.96s WALL ( 2243 calls) cegterg:upda : 0.92s CPU 1.69s WALL ( 2243 calls) cegterg:last : 0.54s CPU 0.88s WALL ( 912 calls) Called by h_psi: h_psi:vloc : 69.49s CPU 70.76s WALL ( 3231 calls) h_psi:vnl : 27.20s CPU 28.09s WALL ( 3231 calls) add_vuspsi : 10.58s CPU 11.64s WALL ( 3231 calls) General routines calbec : 22.93s CPU 22.41s WALL ( 4143 calls) fft : 0.56s CPU 2.28s WALL ( 366 calls) ffts : 0.06s CPU 0.17s WALL ( 96 calls) fftw : 79.90s CPU 80.48s WALL ( 452812 calls) interpolate : 0.14s CPU 0.26s WALL ( 96 calls) Parallel routines fft_scatter : 55.39s CPU 55.48s WALL ( 453274 calls) PWSCF : 3m33.39s CPU 4m50.65s WALL This run was terminated on: 5:42:14 18Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=