Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:12:49 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 64 37 10 3951 1713 262 Max 65 38 11 3956 1740 271 Sum 2313 1335 379 142333 62119 9583 bravais-lattice index = 14 lattice parameter (alat) = 8.3592 a.u. unit-cell volume = 1425.9113 (a.u.)^3 number of atoms/cell = 23 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.359203 celldm(2)= 1.285181 celldm(3)= 1.967899 celldm(4)= 0.159554 celldm(5)= 0.174628 celldm(6)= 0.142560 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.183215 1.272055 0.000000 ) a(3) = ( 0.343650 0.267730 1.919076 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.144031 -0.158977 ) b(2) = ( 0.000000 0.786130 -0.109673 ) b(3) = ( 0.000000 0.000000 0.521084 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 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 and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 46 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1736947), wk = 0.0222222 k( 3) = ( 0.0000000 0.1572259 -0.0219345), wk = 0.0222222 k( 4) = ( 0.0000000 0.1572259 0.1517602), wk = 0.0222222 k( 5) = ( 0.0000000 0.1572259 -0.1956293), wk = 0.0222222 k( 6) = ( 0.0000000 0.3144519 -0.0438691), wk = 0.0222222 k( 7) = ( 0.0000000 0.3144519 0.1298257), wk = 0.0222222 k( 8) = ( 0.0000000 0.3144519 -0.2175638), wk = 0.0222222 k( 9) = ( 0.1666667 -0.0240052 -0.0264961), wk = 0.0222222 k( 10) = ( 0.1666667 -0.0240052 0.1471986), wk = 0.0222222 k( 11) = ( 0.1666667 -0.0240052 -0.2001909), wk = 0.0222222 k( 12) = ( 0.1666667 0.1332208 -0.0484307), wk = 0.0222222 k( 13) = ( 0.1666667 0.1332208 0.1252641), wk = 0.0222222 k( 14) = ( 0.1666667 0.1332208 -0.2221254), wk = 0.0222222 k( 15) = ( 0.1666667 0.2904467 -0.0703652), wk = 0.0222222 k( 16) = ( 0.1666667 0.2904467 0.1033295), wk = 0.0222222 k( 17) = ( 0.1666667 0.2904467 -0.2440600), wk = 0.0222222 k( 18) = ( 0.1666667 -0.3384570 0.0173730), wk = 0.0222222 k( 19) = ( 0.1666667 -0.3384570 0.1910677), wk = 0.0222222 k( 20) = ( 0.1666667 -0.3384570 -0.1563218), wk = 0.0222222 k( 21) = ( 0.1666667 -0.1812311 -0.0045616), wk = 0.0222222 k( 22) = ( 0.1666667 -0.1812311 0.1691332), wk = 0.0222222 k( 23) = ( 0.1666667 -0.1812311 -0.1782563), wk = 0.0222222 k( 24) = ( 0.3333333 -0.0480103 -0.0529923), wk = 0.0222222 k( 25) = ( 0.3333333 -0.0480103 0.1207025), wk = 0.0222222 k( 26) = ( 0.3333333 -0.0480103 -0.2266870), wk = 0.0222222 k( 27) = ( 0.3333333 0.1092156 -0.0749268), wk = 0.0222222 k( 28) = ( 0.3333333 0.1092156 0.0987679), wk = 0.0222222 k( 29) = ( 0.3333333 0.1092156 -0.2486216), wk = 0.0222222 k( 30) = ( 0.3333333 0.2664415 -0.0968614), wk = 0.0222222 k( 31) = ( 0.3333333 0.2664415 0.0768334), wk = 0.0222222 k( 32) = ( 0.3333333 0.2664415 -0.2705561), wk = 0.0222222 k( 33) = ( 0.3333333 -0.3624622 -0.0091232), wk = 0.0222222 k( 34) = ( 0.3333333 -0.3624622 0.1645716), wk = 0.0222222 k( 35) = ( 0.3333333 -0.3624622 -0.1828179), wk = 0.0222222 k( 36) = ( 0.3333333 -0.2052362 -0.0310577), wk = 0.0222222 k( 37) = ( 0.3333333 -0.2052362 0.1426370), wk = 0.0222222 k( 38) = ( 0.3333333 -0.2052362 -0.2047525), wk = 0.0222222 k( 39) = ( -0.5000000 0.0720155 0.0794884), wk = 0.0111111 k( 40) = ( -0.5000000 0.0720155 0.2531831), wk = 0.0222222 k( 41) = ( -0.5000000 0.2292414 0.0575539), wk = 0.0222222 k( 42) = ( -0.5000000 0.2292414 0.2312486), wk = 0.0222222 k( 43) = ( -0.5000000 0.2292414 -0.1161409), wk = 0.0222222 k( 44) = ( -0.5000000 0.3864673 0.0356193), wk = 0.0222222 k( 45) = ( -0.5000000 0.3864673 0.2093141), wk = 0.0222222 k( 46) = ( -0.5000000 0.3864673 -0.1380754), wk = 0.0222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0222222 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0222222 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0222222 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0222222 k( 9) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 10) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0222222 k( 11) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0222222 k( 12) = ( 0.1666667 0.2000000 -0.0000000), wk = 0.0222222 k( 13) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0222222 k( 14) = ( 0.1666667 0.2000000 -0.3333333), wk = 0.0222222 k( 15) = ( 0.1666667 0.4000000 -0.0000000), wk = 0.0222222 k( 16) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0222222 k( 17) = ( 0.1666667 0.4000000 -0.3333333), wk = 0.0222222 k( 18) = ( 0.1666667 -0.4000000 -0.0000000), wk = 0.0222222 k( 19) = ( 0.1666667 -0.4000000 0.3333333), wk = 0.0222222 k( 20) = ( 0.1666667 -0.4000000 -0.3333333), wk = 0.0222222 k( 21) = ( 0.1666667 -0.2000000 0.0000000), wk = 0.0222222 k( 22) = ( 0.1666667 -0.2000000 0.3333333), wk = 0.0222222 k( 23) = ( 0.1666667 -0.2000000 -0.3333333), wk = 0.0222222 k( 24) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 25) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0222222 k( 26) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0222222 k( 27) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0222222 k( 28) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0222222 k( 29) = ( 0.3333333 0.2000000 -0.3333333), wk = 0.0222222 k( 30) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0222222 k( 31) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0222222 k( 32) = ( 0.3333333 0.4000000 -0.3333333), wk = 0.0222222 k( 33) = ( 0.3333333 -0.4000000 0.0000000), wk = 0.0222222 k( 34) = ( 0.3333333 -0.4000000 0.3333333), wk = 0.0222222 k( 35) = ( 0.3333333 -0.4000000 -0.3333333), wk = 0.0222222 k( 36) = ( 0.3333333 -0.2000000 0.0000000), wk = 0.0222222 k( 37) = ( 0.3333333 -0.2000000 0.3333333), wk = 0.0222222 k( 38) = ( 0.3333333 -0.2000000 -0.3333333), wk = 0.0222222 k( 39) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 40) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0222222 k( 41) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0222222 k( 42) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0222222 k( 43) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0222222 k( 44) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0222222 k( 45) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0222222 k( 46) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0222222 Dense grid: 142333 G-vectors FFT dimensions: ( 50, 64, 96) Smooth grid: 62119 G-vectors FFT dimensions: ( 40, 48, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 448, 84) NL pseudopotentials 0.69 Mb ( 224, 202) Each V/rho on FFT grid 0.15 Mb ( 9600) Each G-vector array 0.03 Mb ( 3952) G-vector shells 0.03 Mb ( 3868) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.30 Mb ( 448, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.52 Mb ( 202, 2, 84) Arrays for rho mixing 1.17 Mb ( 9600, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 69.99953, renormalised to 70.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 25.3 secs total energy = -251.94980718 Ry Harris-Foulkes estimate = -253.87076760 Ry estimated scf accuracy < 3.09136115 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-03, avg # of iterations = 3.7 total cpu time spent up to now is 42.5 secs total energy = -252.44199938 Ry Harris-Foulkes estimate = -252.99875432 Ry estimated scf accuracy < 0.93597589 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-03, avg # of iterations = 3.0 total cpu time spent up to now is 58.0 secs total energy = -252.66653153 Ry Harris-Foulkes estimate = -252.78571929 Ry estimated scf accuracy < 0.23850986 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 4.0 total cpu time spent up to now is 71.2 secs total energy = -252.71431884 Ry Harris-Foulkes estimate = -252.73394474 Ry estimated scf accuracy < 0.04150636 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-05, avg # of iterations = 4.0 total cpu time spent up to now is 85.9 secs total energy = -252.72522134 Ry Harris-Foulkes estimate = -252.72743114 Ry estimated scf accuracy < 0.00477300 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.82E-06, avg # of iterations = 5.6 total cpu time spent up to now is 101.4 secs total energy = -252.72618079 Ry Harris-Foulkes estimate = -252.72624242 Ry estimated scf accuracy < 0.00014038 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-07, avg # of iterations = 3.8 total cpu time spent up to now is 119.9 secs total energy = -252.72625619 Ry Harris-Foulkes estimate = -252.72628775 Ry estimated scf accuracy < 0.00006628 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.47E-08, avg # of iterations = 3.0 total cpu time spent up to now is 132.0 secs total energy = -252.72626834 Ry Harris-Foulkes estimate = -252.72627344 Ry estimated scf accuracy < 0.00001099 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 3.0 total cpu time spent up to now is 147.6 secs total energy = -252.72627176 Ry Harris-Foulkes estimate = -252.72627314 Ry estimated scf accuracy < 0.00000319 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 3.0 total cpu time spent up to now is 159.5 secs total energy = -252.72627221 Ry Harris-Foulkes estimate = -252.72627228 Ry estimated scf accuracy < 0.00000017 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-10, avg # of iterations = 4.0 total cpu time spent up to now is 179.4 secs total energy = -252.72627234 Ry Harris-Foulkes estimate = -252.72627236 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-11, avg # of iterations = 2.0 total cpu time spent up to now is 190.3 secs total energy = -252.72627234 Ry Harris-Foulkes estimate = -252.72627235 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-11, avg # of iterations = 3.0 total cpu time spent up to now is 205.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7743 PWs) bands (ev): -21.5057 -21.5057 -21.0022 -21.0022 -20.7452 -20.7452 -19.0787 -19.0787 -15.2590 -15.2590 -13.4347 -13.4347 -12.6820 -12.6820 -12.4872 -12.4872 -10.5892 -10.5892 -9.8232 -9.8232 -9.2371 -9.2371 -8.3579 -8.3579 -8.0251 -8.0251 -7.1970 -7.1970 -6.9759 -6.9759 -5.6836 -5.6836 -5.4895 -5.4895 -5.1826 -5.1826 -5.0561 -5.0561 -4.5721 -4.5721 -4.4583 -4.4583 -4.3077 -4.3077 -3.8124 -3.8124 -3.5783 -3.5783 -3.4109 -3.4109 -2.9023 -2.9023 -2.3222 -2.3222 -2.0865 -2.0865 -1.9090 -1.9090 -1.8029 -1.8029 -0.9719 -0.9719 -0.5151 -0.5151 -0.2186 -0.2186 -0.0424 -0.0424 0.4542 0.4542 4.4406 4.4406 4.9703 4.9703 6.4406 6.4406 6.9596 6.9596 8.0122 8.0122 8.1372 8.1372 8.7251 8.7251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1737 ( 7751 PWs) bands (ev): -21.5050 -21.5050 -21.0046 -21.0046 -20.7436 -20.7436 -19.0787 -19.0787 -15.2578 -15.2578 -13.4427 -13.4426 -12.6831 -12.6831 -12.4764 -12.4763 -10.5791 -10.5789 -9.8098 -9.8096 -9.3290 -9.3289 -8.2662 -8.2660 -7.9526 -7.9522 -7.3304 -7.3296 -6.9805 -6.9799 -5.6806 -5.6800 -5.5245 -5.5238 -5.1823 -5.1821 -4.9615 -4.9604 -4.5885 -4.5879 -4.3974 -4.3964 -4.3125 -4.3117 -3.7914 -3.7902 -3.5987 -3.5961 -3.4544 -3.4518 -2.9217 -2.9205 -2.3021 -2.3004 -2.1867 -2.1848 -1.9159 -1.9142 -1.7582 -1.7571 -0.9709 -0.9708 -0.5062 -0.5060 -0.2241 -0.2239 -0.0519 -0.0517 0.5078 0.5080 4.3978 4.3980 4.9913 4.9914 6.5890 6.5895 6.9615 6.9617 7.3705 7.3714 8.4731 8.4739 8.8018 8.8030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1572-0.0219 ( 7739 PWs) bands (ev): -21.4932 -21.4932 -21.0107 -21.0107 -20.7523 -20.7523 -19.0759 -19.0759 -15.2451 -15.2451 -13.4414 -13.4413 -12.7382 -12.7382 -12.4951 -12.4951 -10.5752 -10.5749 -9.8145 -9.8144 -9.2033 -9.2033 -8.3150 -8.3149 -7.9541 -7.9539 -7.3081 -7.3072 -6.9114 -6.9103 -5.6511 -5.6500 -5.4632 -5.4628 -5.2339 -5.2326 -4.9892 -4.9871 -4.6186 -4.6169 -4.4698 -4.4692 -4.3392 -4.3378 -3.8280 -3.8264 -3.5960 -3.5946 -3.4174 -3.4157 -2.8883 -2.8869 -2.3570 -2.3554 -2.1210 -2.1192 -1.9593 -1.9554 -1.8103 -1.8066 -0.9699 -0.9687 -0.5648 -0.5638 -0.1330 -0.1327 -0.0373 -0.0370 0.4558 0.4559 4.4173 4.4174 4.9985 4.9986 6.6164 6.6165 6.9189 6.9193 7.8135 7.8149 8.1352 8.1358 8.6381 8.6393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1572 0.1518 ( 7744 PWs) bands (ev): -21.4930 -21.4930 -21.0109 -21.0109 -20.7525 -20.7525 -19.0758 -19.0758 -15.2412 -15.2412 -13.4694 -13.4694 -12.7391 -12.7391 -12.4577 -12.4576 -10.5420 -10.5418 -9.8566 -9.8565 -9.2992 -9.2991 -8.2179 -8.2178 -7.9256 -7.9252 -7.2908 -7.2905 -6.9427 -6.9425 -5.6465 -5.6461 -5.5154 -5.5145 -5.2049 -5.2032 -5.0271 -5.0254 -4.5536 -4.5520 -4.4925 -4.4918 -4.3501 -4.3493 -3.8093 -3.8078 -3.5928 -3.5916 -3.3728 -3.3711 -2.9441 -2.9432 -2.3523 -2.3515 -2.1809 -2.1795 -1.9710 -1.9662 -1.7656 -1.7620 -0.9684 -0.9672 -0.5757 -0.5745 -0.1344 -0.1341 -0.0419 -0.0416 0.5100 0.5103 4.3719 4.3723 5.0212 5.0214 6.6748 6.6758 6.9460 6.9464 7.6190 7.6198 8.1908 8.1918 8.5614 8.5633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1572-0.1956 ( 7745 PWs) bands (ev): -21.4926 -21.4926 -21.0128 -21.0128 -20.7509 -20.7509 -19.0759 -19.0759 -15.2436 -15.2436 -13.4519 -13.4519 -12.7392 -12.7392 -12.4808 -12.4807 -10.5635 -10.5634 -9.8047 -9.8046 -9.3002 -9.3002 -8.2024 -8.2023 -7.8908 -7.8906 -7.4290 -7.4285 -6.9212 -6.9207 -5.6588 -5.6577 -5.4956 -5.4949 -5.2113 -5.2097 -4.9299 -4.9284 -4.6444 -4.6433 -4.4271 -4.4265 -4.3030 -4.3017 -3.8073 -3.8065 -3.5933 -3.5916 -3.4882 -3.4865 -2.8968 -2.8956 -2.3413 -2.3408 -2.2120 -2.2110 -1.9537 -1.9512 -1.7790 -1.7766 -0.9696 -0.9684 -0.5654 -0.5640 -0.1441 -0.1436 -0.0317 -0.0313 0.5093 0.5094 4.3775 4.3777 5.0149 5.0149 6.7605 6.7614 7.0454 7.0459 7.2634 7.2645 8.0373 8.0383 8.7555 8.7570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3145-0.0439 ( 7760 PWs) bands (ev): -21.4715 -21.4715 -21.0266 -21.0266 -20.7632 -20.7632 -19.0714 -19.0714 -15.2219 -15.2219 -13.4515 -13.4515 -12.8304 -12.8304 -12.5035 -12.5034 -10.5523 -10.5521 -9.8103 -9.8102 -9.1465 -9.1464 -8.2424 -8.2423 -7.8188 -7.8187 -7.4467 -7.4463 -6.8507 -6.8502 -5.5769 -5.5758 -5.4441 -5.4433 -5.2859 -5.2854 -4.9322 -4.9315 -4.7164 -4.7158 -4.5747 -4.5741 -4.2465 -4.2456 -3.8467 -3.8458 -3.6237 -3.6230 -3.4494 -3.4483 -2.8679 -2.8670 -2.3717 -2.3701 -2.2007 -2.1990 -1.9968 -1.9940 -1.8619 -1.8595 -0.9878 -0.9872 -0.6273 -0.6268 -0.0444 -0.0442 0.0188 0.0191 0.4619 0.4619 4.3650 4.3651 5.0642 5.0643 6.8420 6.8421 6.9707 6.9710 7.5557 7.5561 7.9912 7.9916 8.4797 8.4803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3145 0.1298 ( 7758 PWs) bands (ev): -21.4717 -21.4717 -21.0252 -21.0252 -20.7647 -20.7647 -19.0713 -19.0713 -15.2157 -15.2157 -13.4938 -13.4938 -12.8308 -12.8308 -12.4477 -12.4477 -10.5044 -10.5043 -9.8805 -9.8804 -9.2602 -9.2601 -8.1348 -8.1348 -7.8275 -7.8273 -7.3541 -7.3538 -6.8631 -6.8626 -5.5908 -5.5904 -5.4815 -5.4809 -5.3020 -5.3012 -4.9893 -4.9887 -4.7177 -4.7174 -4.5026 -4.5013 -4.3151 -4.3139 -3.8407 -3.8397 -3.5986 -3.5982 -3.3375 -3.3367 -2.9280 -2.9275 -2.4459 -2.4453 -2.1916 -2.1909 -1.9929 -1.9890 -1.8352 -1.8322 -0.9850 -0.9844 -0.6591 -0.6586 -0.0378 -0.0375 0.0231 0.0232 0.5149 0.5152 4.3219 4.3221 5.0785 5.0786 6.8153 6.8163 7.0424 7.0434 7.6893 7.6905 7.8895 7.8901 8.4155 8.4161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3145-0.2176 ( 7746 PWs) bands (ev): -21.4714 -21.4714 -21.0264 -21.0264 -20.7637 -20.7637 -19.0713 -19.0713 -15.2173 -15.2173 -13.4834 -13.4834 -12.8311 -12.8311 -12.4611 -12.4611 -10.5185 -10.5183 -9.8513 -9.8510 -9.2568 -9.2567 -8.1207 -8.1207 -7.8098 -7.8097 -7.4326 -7.4323 -6.8585 -6.8582 -5.5868 -5.5856 -5.4824 -5.4816 -5.2861 -5.2852 -4.9665 -4.9658 -4.7266 -4.7261 -4.5002 -4.4993 -4.2777 -4.2771 -3.8347 -3.8338 -3.6023 -3.6015 -3.4163 -3.4155 -2.8933 -2.8926 -2.4311 -2.4299 -2.2121 -2.2105 -1.9931 -1.9909 -1.8367 -1.8344 -0.9873 -0.9865 -0.6519 -0.6510 -0.0399 -0.0396 0.0246 0.0248 0.5148 0.5149 4.3247 4.3248 5.0770 5.0770 6.8226 6.8231 7.1828 7.1832 7.5096 7.5100 7.6779 7.6784 8.6137 8.6149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0240-0.0265 ( 7758 PWs) bands (ev): -21.4997 -21.4997 -20.9995 -20.9995 -20.7447 -20.7447 -19.0782 -19.0782 -15.2440 -15.2440 -13.4499 -13.4498 -12.6802 -12.6802 -12.4995 -12.4994 -10.6124 -10.6122 -9.8283 -9.8281 -9.2593 -9.2592 -8.3233 -8.3230 -7.9800 -7.9797 -7.2266 -7.2259 -6.9986 -6.9978 -5.7502 -5.7493 -5.5169 -5.5166 -5.2235 -5.2224 -5.0056 -5.0045 -4.5192 -4.5182 -4.4699 -4.4690 -4.3324 -4.3318 -3.8789 -3.8784 -3.5971 -3.5959 -3.4162 -3.4159 -2.9067 -2.9056 -2.3297 -2.3286 -2.1637 -2.1624 -1.8719 -1.8700 -1.7767 -1.7753 -0.9848 -0.9842 -0.4686 -0.4678 -0.2305 -0.2294 -0.0475 -0.0467 0.5775 0.5777 4.4936 4.4939 4.9988 4.9989 6.6265 6.6270 7.0038 7.0045 7.9413 7.9419 8.3180 8.3193 8.6958 8.6981 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0240 0.1472 ( 7746 PWs) bands (ev): -21.4991 -21.4991 -21.0018 -21.0018 -20.7430 -20.7430 -19.0782 -19.0782 -15.2429 -15.2429 -13.4582 -13.4582 -12.6807 -12.6807 -12.4883 -12.4882 -10.6046 -10.6046 -9.8119 -9.8118 -9.3481 -9.3481 -8.2350 -8.2349 -7.8888 -7.8887 -7.3772 -7.3768 -7.0068 -7.0063 -5.7379 -5.7369 -5.5562 -5.5556 -5.1965 -5.1951 -4.9534 -4.9530 -4.5836 -4.5822 -4.3764 -4.3756 -4.2888 -4.2873 -3.8012 -3.8007 -3.6569 -3.6558 -3.5000 -3.4992 -2.9081 -2.9073 -2.3416 -2.3410 -2.2237 -2.2231 -1.8959 -1.8935 -1.7305 -1.7284 -0.9757 -0.9749 -0.4643 -0.4637 -0.2449 -0.2439 -0.0513 -0.0506 0.6320 0.6321 4.4511 4.4514 5.0107 5.0108 6.7491 6.7493 6.9093 6.9096 7.7102 7.7114 8.5421 8.5436 8.8165 8.8170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0240-0.2002 ( 7768 PWs) bands (ev): -21.4994 -21.4994 -21.0003 -21.0003 -20.7442 -20.7442 -19.0782 -19.0782 -15.2442 -15.2441 -13.4464 -13.4464 -12.6829 -12.6829 -12.4994 -12.4993 -10.6214 -10.6211 -9.8133 -9.8131 -9.2840 -9.2840 -8.2748 -8.2746 -7.9938 -7.9935 -7.2532 -7.2523 -6.9913 -6.9904 -5.7186 -5.7175 -5.5410 -5.5408 -5.2207 -5.2193 -5.0319 -5.0309 -4.5398 -4.5383 -4.4247 -4.4228 -4.3256 -4.3245 -3.8647 -3.8636 -3.6194 -3.6165 -3.4122 -3.4099 -2.9493 -2.9482 -2.3209 -2.3195 -2.1478 -2.1455 -1.8954 -1.8920 -1.7575 -1.7548 -0.9810 -0.9805 -0.4601 -0.4595 -0.2386 -0.2372 -0.0598 -0.0592 0.6077 0.6080 4.4715 4.4716 5.0204 5.0205 6.7151 6.7161 7.1479 7.1481 7.2967 7.2976 8.5214 8.5224 8.8176 8.8195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1332-0.0484 ( 7761 PWs) bands (ev): -21.4901 -21.4900 -21.0051 -21.0051 -20.7516 -20.7516 -19.0747 -19.0747 -15.2329 -15.2329 -13.4782 -13.4782 -12.7202 -12.7202 -12.4820 -12.4820 -10.5716 -10.5715 -9.8639 -9.8638 -9.2287 -9.2286 -8.3071 -8.3068 -7.9680 -7.9676 -7.2561 -7.2552 -6.9430 -6.9420 -5.7248 -5.7240 -5.4809 -5.4806 -5.2106 -5.2099 -5.0456 -5.0439 -4.5978 -4.5960 -4.4679 -4.4666 -4.3297 -4.3288 -3.9189 -3.9178 -3.5731 -3.5702 -3.3746 -3.3725 -2.8978 -2.8973 -2.3272 -2.3264 -2.1504 -2.1495 -1.9363 -1.9301 -1.7930 -1.7877 -1.0055 -1.0042 -0.5083 -0.5068 -0.1559 -0.1541 -0.0606 -0.0593 0.5816 0.5817 4.4600 4.4604 5.0413 5.0413 6.7215 6.7222 7.0027 7.0041 7.7619 7.7631 8.0728 8.0737 8.7513 8.7522 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1332 0.1253 ( 7743 PWs) bands (ev): -21.4896 -21.4896 -21.0065 -21.0065 -20.7505 -20.7505 -19.0747 -19.0747 -15.2315 -15.2315 -13.4871 -13.4870 -12.7201 -12.7201 -12.4715 -12.4715 -10.5583 -10.5581 -9.8560 -9.8557 -9.3181 -9.3180 -8.2081 -8.2081 -7.9026 -7.9023 -7.3685 -7.3679 -6.9641 -6.9636 -5.7225 -5.7218 -5.5118 -5.5111 -5.2076 -5.2074 -4.9740 -4.9725 -4.5891 -4.5869 -4.4481 -4.4476 -4.3206 -4.3190 -3.8129 -3.8120 -3.6365 -3.6354 -3.4465 -3.4457 -2.9097 -2.9090 -2.3580 -2.3568 -2.1769 -2.1754 -1.9225 -1.9198 -1.7809 -1.7783 -1.0003 -0.9987 -0.5068 -0.5050 -0.1689 -0.1673 -0.0657 -0.0646 0.6355 0.6356 4.4204 4.4209 5.0508 5.0510 6.7762 6.7768 6.8957 6.8959 7.8100 7.8108 8.4215 8.4232 8.7578 8.7589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1332-0.2221 ( 7757 PWs) bands (ev): -21.4895 -21.4895 -21.0071 -21.0071 -20.7500 -20.7500 -19.0747 -19.0747 -15.2357 -15.2357 -13.4549 -13.4549 -12.7221 -12.7221 -12.5097 -12.5096 -10.5987 -10.5985 -9.7982 -9.7981 -9.2528 -9.2527 -8.2464 -8.2461 -7.9610 -7.9608 -7.3946 -7.3938 -6.9286 -6.9276 -5.6920 -5.6911 -5.4924 -5.4917 -5.2408 -5.2406 -4.9427 -4.9403 -4.6533 -4.6515 -4.4087 -4.4082 -4.3070 -4.3049 -3.8681 -3.8663 -3.6455 -3.6416 -3.4370 -3.4341 -2.9155 -2.9143 -2.3076 -2.3056 -2.1598 -2.1574 -1.9035 -1.9015 -1.8207 -1.8186 -1.0013 -1.0000 -0.4999 -0.4982 -0.1727 -0.1705 -0.0583 -0.0571 0.6123 0.6125 4.4463 4.4466 5.0479 5.0479 6.7434 6.7441 7.1601 7.1606 7.3501 7.3507 8.2273 8.2283 8.6960 8.6977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2904-0.0704 ( 7751 PWs) bands (ev): -21.4693 -21.4693 -21.0199 -21.0199 -20.7623 -20.7623 -19.0701 -19.0701 -15.2103 -15.2103 -13.4936 -13.4935 -12.8085 -12.8085 -12.4846 -12.4845 -10.5480 -10.5477 -9.8585 -9.8583 -9.1844 -9.1843 -8.2254 -8.2251 -7.8621 -7.8619 -7.3853 -7.3846 -6.8798 -6.8789 -5.6595 -5.6585 -5.4519 -5.4514 -5.2701 -5.2693 -4.9683 -4.9663 -4.6962 -4.6950 -4.5377 -4.5372 -4.2996 -4.2974 -3.9331 -3.9315 -3.6213 -3.6177 -3.3643 -3.3613 -2.8740 -2.8736 -2.3780 -2.3770 -2.1796 -2.1780 -1.9582 -1.9533 -1.8648 -1.8603 -1.0099 -1.0090 -0.5804 -0.5790 -0.0699 -0.0690 -0.0017 -0.0015 0.5768 0.5769 4.4011 4.4014 5.1050 5.1051 6.7760 6.7761 7.2478 7.2488 7.5455 7.5460 7.9975 7.9980 8.6607 8.6617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2904 0.1033 ( 7762 PWs) bands (ev): -21.4693 -21.4693 -21.0193 -21.0193 -20.7631 -20.7631 -19.0700 -19.0700 -15.2057 -15.2057 -13.5227 -13.5227 -12.8085 -12.8084 -12.4472 -12.4472 -10.5052 -10.5051 -9.9109 -9.9108 -9.2813 -9.2811 -8.1183 -8.1182 -7.8549 -7.8548 -7.3555 -7.3552 -6.8957 -6.8955 -5.7006 -5.6997 -5.4711 -5.4702 -5.2538 -5.2528 -4.9998 -4.9982 -4.6586 -4.6580 -4.5272 -4.5250 -4.3429 -4.3408 -3.8431 -3.8417 -3.6206 -3.6191 -3.3622 -3.3620 -2.9302 -2.9296 -2.4188 -2.4173 -2.1719 -2.1706 -1.9615 -1.9575 -1.8415 -1.8379 -1.0056 -1.0046 -0.5968 -0.5951 -0.0686 -0.0674 -0.0120 -0.0117 0.6301 0.6302 4.3633 4.3635 5.1121 5.1123 6.7782 6.7785 7.1510 7.1516 7.6779 7.6788 8.3384 8.3398 8.5512 8.5521 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2904-0.2441 ( 7749 PWs) bands (ev): -21.4690 -21.4690 -21.0208 -21.0208 -20.7618 -20.7618 -19.0701 -19.0701 -15.2125 -15.2125 -13.4746 -13.4746 -12.8098 -12.8098 -12.5084 -12.5083 -10.5612 -10.5612 -9.8155 -9.8154 -9.2034 -9.2034 -8.1817 -8.1815 -7.8495 -7.8494 -7.4806 -7.4802 -6.8716 -6.8712 -5.6384 -5.6376 -5.4661 -5.4654 -5.2690 -5.2682 -4.9216 -4.9202 -4.7121 -4.7109 -4.5202 -4.5193 -4.2908 -4.2891 -3.8614 -3.8601 -3.6638 -3.6593 -3.4498 -3.4470 -2.8719 -2.8713 -2.3892 -2.3876 -2.1602 -2.1584 -1.9486 -1.9457 -1.8768 -1.8741 -1.0054 -1.0043 -0.5887 -0.5869 -0.0747 -0.0729 -0.0006 0.0003 0.6093 0.6096 4.3889 4.3891 5.1071 5.1071 6.7511 6.7516 7.2576 7.2579 7.6597 7.6601 7.9732 7.9741 8.5826 8.5844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3385 0.0174 ( 7753 PWs) bands (ev): -21.4666 -21.4666 -21.0228 -21.0228 -20.7624 -20.7624 -19.0708 -19.0708 -15.2078 -15.2078 -13.4754 -13.4753 -12.8237 -12.8237 -12.5030 -12.5030 -10.5718 -10.5717 -9.8257 -9.8256 -9.1781 -9.1781 -8.1925 -8.1923 -7.8074 -7.8073 -7.4461 -7.4460 -6.8866 -6.8865 -5.6246 -5.6235 -5.4782 -5.4777 -5.3107 -5.3099 -4.9339 -4.9337 -4.7175 -4.7165 -4.5520 -4.5518 -4.2142 -4.2129 -3.9139 -3.9126 -3.6716 -3.6681 -3.4229 -3.4208 -2.8731 -2.8716 -2.3967 -2.3952 -2.2291 -2.2283 -1.9609 -1.9578 -1.8408 -1.8378 -0.9820 -0.9815 -0.5891 -0.5880 -0.0574 -0.0568 0.0179 0.0180 0.5663 0.5664 4.3976 4.3977 5.1024 5.1025 6.7897 6.7898 7.1719 7.1721 7.7226 7.7227 8.1227 8.1235 8.6738 8.6745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3385 0.1911 ( 7749 PWs) bands (ev): -21.4667 -21.4667 -21.0217 -21.0217 -20.7636 -20.7636 -19.0707 -19.0707 -15.2014 -15.2014 -13.5173 -13.5173 -12.8241 -12.8241 -12.4477 -12.4477 -10.5211 -10.5210 -9.9022 -9.9021 -9.2822 -9.2821 -8.0979 -8.0977 -7.8078 -7.8076 -7.3551 -7.3550 -6.8915 -6.8914 -5.6847 -5.6833 -5.4814 -5.4808 -5.3254 -5.3248 -4.9830 -4.9825 -4.7367 -4.7363 -4.4678 -4.4666 -4.2934 -4.2918 -3.8767 -3.8757 -3.6244 -3.6226 -3.3522 -3.3512 -2.9389 -2.9381 -2.4510 -2.4500 -2.2451 -2.2436 -1.9629 -1.9593 -1.7963 -1.7934 -0.9793 -0.9789 -0.6118 -0.6106 -0.0496 -0.0489 0.0065 0.0068 0.6204 0.6206 4.3583 4.3583 5.1120 5.1121 6.8162 6.8167 7.1878 7.1883 7.7726 7.7731 7.9770 7.9778 8.6975 8.6985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3385-0.1563 ( 7739 PWs) bands (ev): -21.4668 -21.4668 -21.0216 -21.0216 -20.7636 -20.7636 -19.0707 -19.0707 -15.2067 -15.2067 -13.4785 -13.4785 -12.8247 -12.8247 -12.4986 -12.4985 -10.5600 -10.5598 -9.8373 -9.8371 -9.2070 -9.2069 -8.1788 -8.1787 -7.8199 -7.8198 -7.4024 -7.4019 -6.8755 -6.8748 -5.6204 -5.6192 -5.4945 -5.4939 -5.3147 -5.3138 -4.9666 -4.9660 -4.7099 -4.7094 -4.5157 -4.5140 -4.2989 -4.2982 -3.8546 -3.8536 -3.6693 -3.6657 -3.4165 -3.4149 -2.8734 -2.8724 -2.4788 -2.4767 -2.1710 -2.1688 -1.9483 -1.9438 -1.8428 -1.8391 -0.9769 -0.9764 -0.6103 -0.6090 -0.0553 -0.0542 0.0178 0.0185 0.5998 0.6002 4.3804 4.3806 5.1114 5.1114 6.7511 6.7515 7.2634 7.2647 7.7247 7.7252 8.1403 8.1410 8.5685 8.5691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1812-0.0046 ( 7768 PWs) bands (ev): -21.4861 -21.4861 -21.0092 -21.0092 -20.7518 -20.7518 -19.0758 -19.0758 -15.2290 -15.2289 -13.4482 -13.4481 -12.7440 -12.7439 -12.5146 -12.5145 -10.6112 -10.6111 -9.8023 -9.8022 -9.2269 -9.2269 -8.2523 -8.2522 -7.8913 -7.8911 -7.3634 -7.3627 -6.9443 -6.9434 -5.7041 -5.7028 -5.4970 -5.4966 -5.2785 -5.2778 -4.9323 -4.9315 -4.6122 -4.6113 -4.5025 -4.5021 -4.2670 -4.2665 -3.8810 -3.8801 -3.6475 -3.6454 -3.4549 -3.4541 -2.8918 -2.8900 -2.3906 -2.3885 -2.1978 -2.1959 -1.9156 -1.9122 -1.7805 -1.7770 -0.9607 -0.9600 -0.5243 -0.5234 -0.1331 -0.1318 -0.0393 -0.0381 0.5684 0.5686 4.4622 4.4623 5.0268 5.0268 6.7588 6.7595 7.0050 7.0057 7.9104 7.9111 8.3317 8.3324 8.7869 8.7874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1812 0.1691 ( 7748 PWs) bands (ev): -21.4858 -21.4858 -21.0099 -21.0099 -20.7515 -20.7515 -19.0757 -19.0757 -15.2249 -15.2249 -13.4782 -13.4782 -12.7451 -12.7450 -12.4738 -12.4738 -10.5823 -10.5820 -9.8417 -9.8414 -9.3199 -9.3198 -8.1608 -8.1607 -7.8445 -7.8443 -7.3700 -7.3697 -6.9615 -6.9614 -5.7170 -5.7155 -5.5355 -5.5352 -5.2559 -5.2547 -4.9813 -4.9807 -4.6255 -4.6250 -4.4298 -4.4294 -4.2619 -4.2611 -3.8573 -3.8570 -3.6388 -3.6364 -3.4483 -3.4474 -2.9211 -2.9200 -2.3852 -2.3841 -2.2786 -2.2766 -1.9422 -1.9377 -1.7192 -1.7154 -0.9547 -0.9540 -0.5329 -0.5319 -0.1507 -0.1497 -0.0338 -0.0330 0.6228 0.6230 4.4200 4.4201 5.0404 5.0405 6.8950 6.8957 6.9870 6.9873 7.6157 7.6170 8.2239 8.2250 8.8725 8.8740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1812-0.1783 ( 7757 PWs) bands (ev): -21.4863 -21.4863 -21.0080 -21.0080 -20.7530 -20.7530 -19.0757 -19.0757 -15.2267 -15.2267 -13.4616 -13.4616 -12.7458 -12.7458 -12.4943 -12.4943 -10.5970 -10.5969 -9.8342 -9.8341 -9.2549 -9.2548 -8.2335 -8.2334 -7.9126 -7.9123 -7.2760 -7.2757 -6.9391 -6.9385 -5.6940 -5.6925 -5.5176 -5.5172 -5.2970 -5.2964 -5.0027 -5.0020 -4.5806 -4.5801 -4.4690 -4.4679 -4.3496 -4.3493 -3.8701 -3.8694 -3.6346 -3.6326 -3.3842 -3.3831 -2.9314 -2.9308 -2.4255 -2.4246 -2.1581 -2.1566 -1.9342 -1.9290 -1.7542 -1.7499 -0.9587 -0.9581 -0.5351 -0.5343 -0.1387 -0.1371 -0.0421 -0.0409 0.6004 0.6009 4.4389 4.4391 5.0494 5.0495 6.7646 6.7657 7.1634 7.1645 7.5523 7.5529 8.2072 8.2083 8.8204 8.8214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0480-0.0530 ( 7762 PWs) bands (ev): -21.4877 -21.4877 -20.9939 -20.9938 -20.7437 -20.7437 -19.0773 -19.0773 -15.2134 -15.2134 -13.4813 -13.4812 -12.6783 -12.6782 -12.5211 -12.5210 -10.6624 -10.6623 -9.8338 -9.8336 -9.3019 -9.3018 -8.2462 -8.2460 -7.8834 -7.8831 -7.2869 -7.2862 -7.0595 -7.0588 -5.8256 -5.8248 -5.5731 -5.5730 -5.3087 -5.3080 -4.9638 -4.9632 -4.5129 -4.5127 -4.4686 -4.4682 -4.2865 -4.2862 -4.0399 -4.0390 -3.5808 -3.5800 -3.4228 -3.4211 -2.9130 -2.9118 -2.3636 -2.3619 -2.2748 -2.2727 -1.8383 -1.8380 -1.7325 -1.7322 -0.9994 -0.9989 -0.3755 -0.3745 -0.2624 -0.2618 -0.0574 -0.0570 0.8186 0.8187 4.5543 4.5546 5.0902 5.0903 6.9151 6.9155 7.3666 7.3671 8.0855 8.0862 8.4773 8.4778 8.7992 8.8010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0480 0.1207 ( 7778 PWs) bands (ev): -21.4875 -21.4875 -20.9945 -20.9945 -20.7433 -20.7433 -19.0773 -19.0773 -15.2137 -15.2137 -13.4780 -13.4779 -12.6789 -12.6789 -12.5228 -12.5227 -10.6714 -10.6711 -9.8182 -9.8181 -9.3243 -9.3243 -8.2018 -8.2017 -7.8894 -7.8891 -7.3228 -7.3222 -7.0528 -7.0521 -5.8178 -5.8168 -5.5834 -5.5831 -5.2944 -5.2933 -4.9763 -4.9757 -4.5905 -4.5889 -4.4071 -4.4065 -4.2512 -4.2491 -3.9461 -3.9457 -3.6200 -3.6170 -3.4891 -3.4873 -2.9433 -2.9422 -2.3659 -2.3640 -2.2614 -2.2586 -1.8718 -1.8671 -1.7113 -1.7075 -0.9854 -0.9848 -0.3800 -0.3789 -0.2705 -0.2700 -0.0578 -0.0573 0.8546 0.8546 4.5408 4.5411 5.0878 5.0879 6.9186 6.9189 7.2784 7.2788 8.0919 8.0929 8.6286 8.6298 8.8353 8.8363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0480-0.2267 ( 7780 PWs) bands (ev): -21.4879 -21.4879 -20.9930 -20.9930 -20.7445 -20.7445 -19.0773 -19.0773 -15.2151 -15.2151 -13.4651 -13.4650 -12.6808 -12.6807 -12.5360 -12.5360 -10.6825 -10.6824 -9.8237 -9.8237 -9.2583 -9.2582 -8.2647 -8.2644 -7.9633 -7.9632 -7.2369 -7.2365 -7.0000 -6.9997 -5.8216 -5.8206 -5.5570 -5.5569 -5.3363 -5.3355 -5.0039 -5.0034 -4.5630 -4.5627 -4.3956 -4.3950 -4.3644 -4.3636 -4.0149 -4.0145 -3.5576 -3.5558 -3.4297 -3.4288 -2.9441 -2.9437 -2.3832 -2.3827 -2.1742 -2.1735 -1.8649 -1.8637 -1.7344 -1.7330 -0.9868 -0.9864 -0.3573 -0.3566 -0.2852 -0.2842 -0.0682 -0.0680 0.8289 0.8292 4.5669 4.5671 5.0905 5.0906 6.8711 6.8716 7.4928 7.4937 7.7422 7.7427 8.5643 8.5657 8.9330 8.9338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1092-0.0749 ( 7753 PWs) bands (ev): -21.4798 -21.4798 -20.9976 -20.9976 -20.7503 -20.7503 -19.0734 -19.0734 -15.2038 -15.2038 -13.5215 -13.5214 -12.7075 -12.7075 -12.4910 -12.4909 -10.6020 -10.6019 -9.9021 -9.9019 -9.2714 -9.2713 -8.2522 -8.2519 -7.9109 -7.9105 -7.2578 -7.2570 -7.0093 -7.0085 -5.8350 -5.8342 -5.5188 -5.5184 -5.2553 -5.2538 -5.0277 -5.0269 -4.5417 -4.5412 -4.4660 -4.4648 -4.3412 -4.3400 -4.1148 -4.1144 -3.5278 -3.5274 -3.3550 -3.3542 -2.9085 -2.9076 -2.3606 -2.3594 -2.2232 -2.2216 -1.8866 -1.8806 -1.7550 -1.7496 -1.0229 -1.0220 -0.4144 -0.4129 -0.1937 -0.1921 -0.0774 -0.0764 0.8161 0.8162 4.5065 4.5069 5.1447 5.1449 6.8296 6.8297 7.4433 7.4444 7.9795 7.9801 8.3079 8.3086 8.7871 8.7878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1092 0.0988 ( 7758 PWs) bands (ev): -21.4794 -21.4794 -20.9991 -20.9991 -20.7492 -20.7492 -19.0734 -19.0734 -15.2070 -15.2070 -13.4980 -13.4979 -12.7073 -12.7073 -12.5204 -12.5204 -10.6336 -10.6335 -9.8284 -9.8283 -9.2972 -9.2971 -8.1865 -8.1865 -7.8938 -7.8937 -7.4132 -7.4127 -7.0095 -7.0087 -5.7934 -5.7925 -5.5339 -5.5333 -5.2619 -5.2606 -4.9614 -4.9603 -4.5939 -4.5912 -4.4417 -4.4412 -4.2808 -4.2785 -3.9476 -3.9470 -3.6453 -3.6445 -3.4917 -3.4907 -2.9071 -2.9065 -2.3831 -2.3824 -2.1868 -2.1847 -1.8486 -1.8472 -1.7953 -1.7946 -1.0189 -1.0178 -0.4068 -0.4053 -0.2056 -0.2046 -0.0797 -0.0787 0.8526 0.8526 4.4960 4.4963 5.1406 5.1407 6.8148 6.8151 7.3447 7.3453 8.0039 8.0045 8.5728 8.5748 8.9580 8.9587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1092-0.2486 ( 7767 PWs) bands (ev): -21.4796 -21.4796 -20.9983 -20.9982 -20.7499 -20.7499 -19.0734 -19.0734 -15.2088 -15.2088 -13.4838 -13.4837 -12.7097 -12.7097 -12.5344 -12.5343 -10.6479 -10.6476 -9.8305 -9.8303 -9.2267 -9.2266 -8.2596 -8.2591 -7.9631 -7.9628 -7.3271 -7.3260 -6.9636 -6.9623 -5.7922 -5.7914 -5.5099 -5.5094 -5.2746 -5.2730 -5.0337 -5.0326 -4.5828 -4.5808 -4.4289 -4.4281 -4.3347 -4.3328 -4.0410 -4.0403 -3.5919 -3.5894 -3.4091 -3.4069 -2.9228 -2.9216 -2.3537 -2.3509 -2.1709 -2.1682 -1.8829 -1.8804 -1.7725 -1.7704 -1.0117 -1.0109 -0.4020 -0.4007 -0.2130 -0.2111 -0.0782 -0.0772 0.8279 0.8280 4.5232 4.5235 5.1324 5.1325 6.8006 6.8009 7.4414 7.4418 7.7678 7.7684 8.6432 8.6455 8.8963 8.8980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2664-0.0969 ( 7750 PWs) bands (ev): -21.4621 -21.4621 -21.0093 -21.0093 -20.7608 -20.7608 -19.0682 -19.0682 -15.1839 -15.1839 -13.5562 -13.5561 -12.7790 -12.7790 -12.4717 -12.4717 -10.5509 -10.5507 -9.9380 -9.9378 -9.2365 -9.2365 -8.1815 -8.1812 -7.8835 -7.8832 -7.3174 -7.3167 -6.9486 -6.9477 -5.8099 -5.8091 -5.4637 -5.4634 -5.2172 -5.2168 -5.0281 -5.0265 -4.6432 -4.6417 -4.5197 -4.5193 -4.3641 -4.3628 -4.1379 -4.1375 -3.5319 -3.5296 -3.3080 -3.3060 -2.8914 -2.8910 -2.4133 -2.4130 -2.1660 -2.1653 -1.9076 -1.9004 -1.8426 -1.8357 -1.0309 -1.0301 -0.4902 -0.4889 -0.1056 -0.1045 -0.0456 -0.0453 0.8056 0.8056 4.4415 4.4418 5.2160 5.2161 6.7699 6.7701 7.5482 7.5489 7.8349 7.8354 8.4294 8.4306 8.8350 8.8362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2664 0.0768 ( 7774 PWs) bands (ev): -21.4620 -21.4620 -21.0097 -21.0097 -20.7605 -20.7605 -19.0682 -19.0682 -15.1865 -15.1864 -13.5380 -13.5379 -12.7791 -12.7791 -12.4956 -12.4956 -10.5699 -10.5697 -9.8878 -9.8875 -9.2585 -9.2584 -8.1334 -8.1332 -7.8726 -7.8725 -7.4123 -7.4119 -6.9513 -6.9509 -5.7937 -5.7926 -5.4640 -5.4633 -5.2426 -5.2424 -4.9832 -4.9816 -4.6258 -4.6249 -4.5295 -4.5275 -4.3525 -4.3506 -3.9847 -3.9841 -3.6081 -3.6069 -3.4382 -3.4379 -2.8811 -2.8810 -2.4369 -2.4351 -2.1295 -2.1277 -1.9020 -1.8963 -1.8499 -1.8439 -1.0303 -1.0293 -0.4846 -0.4829 -0.1134 -0.1126 -0.0562 -0.0559 0.8402 0.8402 4.4312 4.4313 5.2122 5.2124 6.7657 6.7660 7.6116 7.6125 7.7637 7.7645 8.5361 8.5378 8.8701 8.8719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2664-0.2706 ( 7751 PWs) bands (ev): -21.4619 -21.4619 -21.0103 -21.0103 -20.7599 -20.7599 -19.0683 -19.0683 -15.1918 -15.1918 -13.5007 -13.5007 -12.7805 -12.7805 -12.5406 -12.5406 -10.6102 -10.6100 -9.8280 -9.8280 -9.1789 -9.1788 -8.2094 -8.2090 -7.8913 -7.8912 -7.4577 -7.4570 -6.9275 -6.9268 -5.7449 -5.7443 -5.4529 -5.4524 -5.2643 -5.2641 -4.9477 -4.9455 -4.6988 -4.6976 -4.4910 -4.4905 -4.3292 -4.3276 -4.0274 -4.0263 -3.6479 -3.6452 -3.4157 -3.4135 -2.8694 -2.8684 -2.3971 -2.3959 -2.1283 -2.1269 -1.9366 -1.9357 -1.8289 -1.8283 -1.0275 -1.0265 -0.4801 -0.4785 -0.1189 -0.1168 -0.0482 -0.0468 0.8195 0.8196 4.4567 4.4569 5.2048 5.2049 6.7481 6.7485 7.4812 7.4820 7.8518 7.8522 8.7060 8.7077 8.8783 8.8801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3625-0.0091 ( 7757 PWs) bands (ev): -21.4595 -21.4595 -21.0121 -21.0121 -20.7608 -20.7608 -19.0689 -19.0689 -15.1813 -15.1813 -13.5397 -13.5397 -12.7948 -12.7948 -12.4873 -12.4873 -10.5823 -10.5821 -9.8950 -9.8947 -9.2363 -9.2363 -8.1421 -8.1420 -7.8322 -7.8321 -7.3791 -7.3788 -6.9594 -6.9590 -5.7577 -5.7567 -5.4903 -5.4897 -5.2996 -5.2982 -4.9892 -4.9883 -4.6748 -4.6738 -4.4976 -4.4973 -4.2943 -4.2927 -4.1256 -4.1247 -3.5914 -3.5888 -3.3332 -3.3307 -2.8842 -2.8834 -2.4417 -2.4408 -2.2187 -2.2180 -1.9143 -1.9081 -1.8191 -1.8133 -1.0009 -1.0003 -0.4943 -0.4934 -0.0969 -0.0961 -0.0302 -0.0299 0.8002 0.8003 4.4383 4.4385 5.2131 5.2132 6.7769 6.7772 7.5086 7.5092 7.9897 7.9899 8.5521 8.5540 8.9469 8.9489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3625 0.1646 ( 7768 PWs) bands (ev): -21.4596 -21.4596 -21.0112 -21.0112 -20.7617 -20.7617 -19.0689 -19.0689 -15.1804 -15.1804 -13.5431 -13.5431 -12.7952 -12.7952 -12.4829 -12.4829 -10.5664 -10.5663 -9.9143 -9.9142 -9.2607 -9.2606 -8.1335 -8.1333 -7.8372 -7.8369 -7.3383 -7.3379 -6.9391 -6.9385 -5.8007 -5.7996 -5.4783 -5.4776 -5.3023 -5.3010 -5.0182 -5.0173 -4.6679 -4.6676 -4.4598 -4.4571 -4.3807 -4.3784 -4.0171 -4.0167 -3.5713 -3.5700 -3.3873 -3.3869 -2.9089 -2.9088 -2.4755 -2.4729 -2.2085 -2.2066 -1.8986 -1.8942 -1.8031 -1.7992 -0.9959 -0.9952 -0.4992 -0.4980 -0.1022 -0.1008 -0.0388 -0.0377 0.8334 0.8335 4.4276 4.4278 5.2076 5.2076 6.7873 6.7873 7.5884 7.5891 7.9623 7.9629 8.5269 8.5286 8.7446 8.7454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3625-0.1828 ( 7769 PWs) bands (ev): -21.4595 -21.4595 -21.0120 -21.0120 -20.7609 -20.7609 -19.0690 -19.0690 -15.1876 -15.1876 -13.4928 -13.4928 -12.7959 -12.7958 -12.5464 -12.5464 -10.6202 -10.6200 -9.8216 -9.8215 -9.1768 -9.1767 -8.1931 -8.1930 -7.8502 -7.8501 -7.4487 -7.4483 -6.9364 -6.9360 -5.7142 -5.7136 -5.4950 -5.4946 -5.2943 -5.2930 -4.9532 -4.9527 -4.6687 -4.6678 -4.5316 -4.5305 -4.3217 -4.3207 -3.9994 -3.9982 -3.6427 -3.6385 -3.4547 -3.4520 -2.8636 -2.8628 -2.4464 -2.4440 -2.1636 -2.1612 -1.9074 -1.9046 -1.8380 -1.8351 -0.9993 -0.9986 -0.4891 -0.4878 -0.1044 -0.1033 -0.0359 -0.0353 0.8139 0.8142 4.4522 4.4524 5.2088 5.2089 6.7341 6.7344 7.5532 7.5542 8.1170 8.1179 8.4171 8.4181 8.8683 8.8696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2052-0.0311 ( 7751 PWs) bands (ev): -21.4758 -21.4758 -21.0019 -21.0019 -20.7505 -20.7505 -19.0745 -19.0745 -15.1998 -15.1998 -13.4933 -13.4933 -12.7331 -12.7331 -12.5183 -12.5182 -10.6486 -10.6485 -9.8322 -9.8321 -9.2749 -9.2749 -8.1797 -8.1796 -7.8357 -7.8356 -7.3736 -7.3734 -7.0172 -7.0167 -5.7725 -5.7716 -5.5518 -5.5513 -5.3456 -5.3447 -4.9480 -4.9478 -4.6163 -4.6153 -4.4684 -4.4678 -4.2301 -4.2294 -4.0571 -4.0562 -3.6106 -3.6091 -3.4292 -3.4281 -2.8984 -2.8974 -2.4234 -2.4215 -2.2682 -2.2665 -1.8819 -1.8769 -1.7447 -1.7398 -0.9785 -0.9780 -0.4208 -0.4201 -0.1721 -0.1716 -0.0666 -0.0661 0.8093 0.8095 4.5110 4.5111 5.1304 5.1304 6.8892 6.8894 7.4209 7.4212 8.0773 8.0786 8.5688 8.5692 8.8429 8.8438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2052 0.1426 ( 7768 PWs) bands (ev): -21.4759 -21.4759 -21.0011 -21.0011 -20.7513 -20.7513 -19.0744 -19.0744 -15.1975 -15.1975 -13.5072 -13.5072 -12.7339 -12.7338 -12.4987 -12.4986 -10.6311 -10.6308 -9.8715 -9.8713 -9.2975 -9.2974 -8.1721 -8.1719 -7.8527 -7.8523 -7.2852 -7.2849 -6.9979 -6.9976 -5.8184 -5.8171 -5.5438 -5.5434 -5.3513 -5.3507 -4.9997 -4.9990 -4.6369 -4.6365 -4.4055 -4.4041 -4.2989 -4.2971 -4.0187 -4.0186 -3.5716 -3.5704 -3.4105 -3.4099 -2.9474 -2.9466 -2.4203 -2.4188 -2.2907 -2.2891 -1.9045 -1.8987 -1.7012 -1.6965 -0.9669 -0.9663 -0.4274 -0.4268 -0.1895 -0.1893 -0.0617 -0.0614 0.8431 0.8432 4.4987 4.4989 5.1271 5.1271 6.8981 6.8984 7.4312 7.4317 8.0188 8.0194 8.5568 8.5577 8.8728 8.8733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2052-0.2048 ( 7764 PWs) bands (ev): -21.4761 -21.4761 -21.0005 -21.0005 -20.7517 -20.7517 -19.0745 -19.0745 -15.2022 -15.2022 -13.4710 -13.4709 -12.7342 -12.7341 -12.5445 -12.5444 -10.6647 -10.6645 -9.8167 -9.8165 -9.2264 -9.2263 -8.2279 -8.2278 -7.8995 -7.8994 -7.3187 -7.3181 -6.9733 -6.9723 -5.7679 -5.7667 -5.5443 -5.5437 -5.3581 -5.3570 -4.9609 -4.9605 -4.5989 -4.5981 -4.4797 -4.4780 -4.3303 -4.3294 -4.0060 -4.0053 -3.5848 -3.5815 -3.4569 -3.4553 -2.9115 -2.9104 -2.4552 -2.4533 -2.1687 -2.1669 -1.8875 -1.8835 -1.7605 -1.7565 -0.9744 -0.9739 -0.4128 -0.4120 -0.1908 -0.1899 -0.0692 -0.0683 0.8209 0.8213 4.5239 4.5241 5.1319 5.1319 6.8312 6.8313 7.5978 7.5990 7.9074 7.9080 8.3871 8.3882 8.8958 8.8964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0720 0.0795 ( 7758 PWs) bands (ev): -21.4817 -21.4817 -20.9910 -20.9910 -20.7432 -20.7432 -19.0768 -19.0768 -15.1977 -15.1977 -13.4975 -13.4975 -12.6787 -12.6787 -12.5298 -12.5298 -10.6891 -10.6891 -9.8344 -9.8344 -9.3224 -9.3224 -8.2033 -8.2033 -7.8290 -7.8290 -7.3223 -7.3223 -7.0960 -7.0960 -5.8418 -5.8418 -5.6026 -5.6026 -5.3592 -5.3592 -4.9574 -4.9574 -4.5599 -4.5599 -4.4504 -4.4504 -4.2391 -4.2391 -4.0898 -4.0898 -3.5918 -3.5918 -3.4136 -3.4136 -2.9107 -2.9107 -2.3968 -2.3968 -2.3132 -2.3132 -1.8263 -1.8263 -1.7166 -1.7166 -1.0024 -1.0024 -0.3370 -0.3370 -0.2723 -0.2723 -0.0641 -0.0641 0.9355 0.9355 4.5694 4.5694 5.1396 5.1396 7.0156 7.0156 7.9484 7.9484 8.1223 8.1223 8.3662 8.3662 8.9681 8.9688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0720 0.2532 ( 7772 PWs) bands (ev): -21.4818 -21.4818 -20.9901 -20.9901 -20.7441 -20.7441 -19.0768 -19.0768 -15.1995 -15.1995 -13.4810 -13.4810 -12.6795 -12.6795 -12.5472 -12.5471 -10.7071 -10.7069 -9.8265 -9.8263 -9.2797 -9.2796 -8.2225 -8.2223 -7.9193 -7.9191 -7.2621 -7.2616 -7.0367 -7.0361 -5.8554 -5.8552 -5.5819 -5.5815 -5.3750 -5.3746 -4.9798 -4.9793 -4.6099 -4.6092 -4.4045 -4.4030 -4.3064 -4.3045 -4.0513 -4.0510 -3.5413 -3.5393 -3.4608 -3.4598 -2.9506 -2.9496 -2.4025 -2.4014 -2.2368 -2.2350 -1.8498 -1.8464 -1.7242 -1.7216 -0.9866 -0.9864 -0.3319 -0.3308 -0.2823 -0.2813 -0.0698 -0.0695 0.9505 0.9507 4.5882 4.5883 5.1239 5.1240 6.9612 6.9613 7.9330 7.9334 8.0958 8.0960 8.4843 8.4852 8.7203 8.7215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2292 0.0576 ( 7769 PWs) bands (ev): -21.4727 -21.4726 -20.9960 -20.9960 -20.7498 -20.7498 -19.0733 -19.0733 -15.1869 -15.1869 -13.5297 -13.5297 -12.7146 -12.7146 -12.5080 -12.5079 -10.6434 -10.6432 -9.8824 -9.8821 -9.2944 -9.2943 -8.1881 -8.1879 -7.8411 -7.8408 -7.3173 -7.3167 -7.0539 -7.0533 -5.8352 -5.8346 -5.5533 -5.5528 -5.3377 -5.3364 -4.9939 -4.9934 -4.5867 -4.5857 -4.4184 -4.4176 -4.3016 -4.3005 -4.1760 -4.1753 -3.5583 -3.5569 -3.3621 -3.3599 -2.9060 -2.9053 -2.4194 -2.4178 -2.2719 -2.2701 -1.8685 -1.8627 -1.7349 -1.7294 -1.0058 -1.0053 -0.3681 -0.3675 -0.2087 -0.2076 -0.0813 -0.0807 0.9290 0.9291 4.5197 4.5199 5.1915 5.1917 6.9171 6.9172 7.8679 7.8686 8.1931 8.1942 8.4139 8.4153 8.9121 8.9132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2292 0.2312 ( 7763 PWs) bands (ev): -21.4726 -21.4726 -20.9960 -20.9960 -20.7498 -20.7498 -19.0734 -19.0734 -15.1922 -15.1922 -13.4897 -13.4897 -12.7148 -12.7147 -12.5567 -12.5566 -10.6847 -10.6844 -9.8122 -9.8121 -9.2498 -9.2497 -8.1886 -8.1886 -7.9074 -7.9073 -7.3772 -7.3765 -7.0211 -7.0200 -5.8001 -5.7995 -5.5543 -5.5537 -5.3360 -5.3343 -4.9601 -4.9596 -4.5791 -4.5770 -4.4899 -4.4887 -4.2973 -4.2955 -4.0361 -4.0357 -3.5987 -3.5949 -3.4908 -3.4882 -2.9212 -2.9200 -2.4116 -2.4094 -2.1927 -2.1901 -1.8436 -1.8427 -1.7892 -1.7874 -1.0023 -1.0018 -0.3528 -0.3522 -0.2227 -0.2223 -0.0842 -0.0834 0.9454 0.9456 4.5380 4.5382 5.1783 5.1785 6.8631 6.8634 7.9485 7.9486 8.1448 8.1458 8.4493 8.4510 8.7009 8.7016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2292-0.1161 ( 7767 PWs) bands (ev): -21.4728 -21.4728 -20.9952 -20.9952 -20.7506 -20.7506 -19.0733 -19.0733 -15.1894 -15.1894 -13.5097 -13.5097 -12.7156 -12.7156 -12.5304 -12.5303 -10.6616 -10.6615 -9.8666 -9.8666 -9.2518 -9.2518 -8.2257 -8.2253 -7.9026 -7.9022 -7.2821 -7.2812 -6.9867 -6.9856 -5.8511 -5.8504 -5.5327 -5.5323 -5.3511 -5.3496 -5.0235 -5.0231 -4.6096 -4.6093 -4.3918 -4.3909 -4.3706 -4.3693 -4.1022 -4.1019 -3.5338 -3.5324 -3.4169 -3.4159 -2.9240 -2.9233 -2.4239 -2.4212 -2.2374 -2.2355 -1.8710 -1.8655 -1.7316 -1.7271 -0.9913 -0.9910 -0.3630 -0.3627 -0.2211 -0.2199 -0.0820 -0.0815 0.9431 0.9431 4.5390 4.5393 5.1702 5.1703 6.8882 6.8883 7.8826 7.8830 8.1360 8.1364 8.5337 8.5341 8.7076 8.7096 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3865 0.0356 ( 7756 PWs) bands (ev): -21.4572 -21.4572 -21.0053 -21.0053 -20.7601 -20.7601 -19.0676 -19.0676 -15.1690 -15.1690 -13.5787 -13.5787 -12.7719 -12.7719 -12.4748 -12.4748 -10.5652 -10.5650 -9.9593 -9.9592 -9.2581 -9.2581 -8.1481 -8.1479 -7.8638 -7.8636 -7.3102 -7.3099 -6.9936 -6.9932 -5.8478 -5.8474 -5.4792 -5.4788 -5.2346 -5.2334 -5.0388 -5.0380 -4.6195 -4.6187 -4.5023 -4.5014 -4.3853 -4.3847 -4.2270 -4.2268 -3.5099 -3.5091 -3.2938 -3.2924 -2.8966 -2.8962 -2.4506 -2.4499 -2.1801 -2.1793 -1.8936 -1.8857 -1.8174 -1.8101 -1.0264 -1.0260 -0.4472 -0.4468 -0.1186 -0.1175 -0.0657 -0.0649 0.9186 0.9186 4.4511 4.4513 5.2708 5.2709 6.8032 6.8032 7.7464 7.7468 8.1154 8.1159 8.6461 8.6476 8.9517 8.9528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3865 0.2093 ( 7774 PWs) bands (ev): -21.4571 -21.4571 -21.0060 -21.0060 -20.7594 -20.7594 -19.0677 -19.0677 -15.1774 -15.1774 -13.5234 -13.5234 -12.7724 -12.7724 -12.5441 -12.5440 -10.6280 -10.6279 -9.8431 -9.8430 -9.2080 -9.2079 -8.1599 -8.1597 -7.8788 -7.8787 -7.4564 -7.4562 -6.9802 -6.9799 -5.7842 -5.7834 -5.4713 -5.4707 -5.2707 -5.2695 -4.9607 -4.9598 -4.6588 -4.6582 -4.5025 -4.5014 -4.3541 -4.3525 -4.0585 -4.0580 -3.6303 -3.6286 -3.4533 -3.4519 -2.8657 -2.8650 -2.4311 -2.4303 -2.1347 -2.1335 -1.9024 -1.9010 -1.8272 -1.8249 -1.0282 -1.0279 -0.4317 -0.4313 -0.1284 -0.1280 -0.0721 -0.0718 0.9345 0.9347 4.4665 4.4665 5.2594 5.2596 6.7804 6.7806 7.8216 7.8223 8.1267 8.1276 8.5300 8.5309 8.8214 8.8225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3865-0.1381 ( 7762 PWs) bands (ev): -21.4572 -21.4572 -21.0055 -21.0055 -20.7599 -20.7599 -19.0677 -19.0677 -15.1756 -15.1756 -13.5352 -13.5352 -12.7729 -12.7729 -12.5287 -12.5287 -10.6130 -10.6128 -9.8758 -9.8756 -9.2108 -9.2107 -8.1843 -8.1839 -7.8800 -7.8797 -7.3931 -7.3924 -6.9630 -6.9620 -5.8106 -5.8098 -5.4619 -5.4613 -5.2625 -5.2611 -5.0328 -5.0321 -4.6193 -4.6181 -4.4832 -4.4820 -4.4005 -4.3996 -4.0958 -4.0954 -3.5868 -3.5854 -3.4127 -3.4114 -2.8677 -2.8668 -2.4597 -2.4574 -2.1469 -2.1446 -1.8911 -1.8891 -1.8145 -1.8132 -1.0224 -1.0220 -0.4357 -0.4356 -0.1323 -0.1303 -0.0677 -0.0663 0.9333 0.9333 4.4669 4.4671 5.2532 5.2533 6.7955 6.7956 7.8207 7.8214 8.0561 8.0564 8.6724 8.6733 8.8252 8.8262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.3638 ev ! total energy = -252.72627235 Ry Harris-Foulkes estimate = -252.72627235 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -192.19364182 Ry hartree contribution = 122.33853903 Ry xc contribution = -80.01844002 Ry ewald contribution = -102.85272954 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file H10C9O4.save init_run : 11.94s CPU 6.46s WALL ( 1 calls) electrons : 366.03s CPU 198.37s WALL ( 1 calls) Called by init_run: wfcinit : 10.64s CPU 5.57s WALL ( 1 calls) potinit : 0.28s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 328.04s CPU 178.16s WALL ( 13 calls) sum_band : 36.68s CPU 19.45s WALL ( 13 calls) v_of_rho : 0.18s CPU 0.10s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.17s CPU 0.09s WALL ( 14 calls) newd : 0.72s CPU 0.37s WALL ( 14 calls) mix_rho : 0.16s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.21s CPU 0.61s WALL ( 1242 calls) cegterg : 321.18s CPU 174.61s WALL ( 598 calls) Called by sum_band: sum_band:bec : 2.56s CPU 1.31s WALL ( 598 calls) addusdens : 0.47s CPU 0.31s WALL ( 13 calls) Called by *egterg: h_psi : 171.92s CPU 92.22s WALL ( 2776 calls) s_psi : 16.10s CPU 8.16s WALL ( 2776 calls) g_psi : 0.44s CPU 0.26s WALL ( 2132 calls) cdiaghg : 89.58s CPU 50.47s WALL ( 2730 calls) cegterg:over : 19.57s CPU 10.40s WALL ( 2132 calls) cegterg:upda : 15.00s CPU 8.03s WALL ( 2132 calls) cegterg:last : 3.92s CPU 2.60s WALL ( 598 calls) cdiaghg:chol : 5.32s CPU 2.93s WALL ( 2730 calls) cdiaghg:inve : 3.41s CPU 1.93s WALL ( 2730 calls) cdiaghg:para : 5.90s CPU 3.50s WALL ( 5460 calls) Called by h_psi: h_psi:vloc : 134.22s CPU 72.64s WALL ( 2776 calls) h_psi:vnl : 36.78s CPU 19.07s WALL ( 2776 calls) add_vuspsi : 18.19s CPU 9.35s WALL ( 2776 calls) General routines calbec : 24.97s CPU 12.96s WALL ( 3374 calls) fft : 0.47s CPU 0.28s WALL ( 418 calls) ffts : 0.08s CPU 0.04s WALL ( 108 calls) fftw : 144.28s CPU 78.32s WALL ( 686260 calls) interpolate : 0.19s CPU 0.09s WALL ( 108 calls) Parallel routines fft_scatter : 77.99s CPU 42.17s WALL ( 686786 calls) PWSCF : 6m23.88s CPU 3m36.78s WALL This run was terminated on: 20:16:26 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=