Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:11:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 15 4 1272 447 74 Max 33 16 5 1281 470 79 Sum 1121 569 175 45981 16423 2787 bravais-lattice index = 14 lattice parameter (alat) = 6.6183 a.u. unit-cell volume = 461.3760 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 1 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 41.0000 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)= 6.618294 celldm(2)= 1.000000 celldm(3)= 1.608965 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.146786 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.146786 0.989168 0.000000 ) a(3) = ( 0.000000 0.000000 1.608965 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.148394 -0.000000 ) b(2) = ( 0.000000 1.010950 -0.000000 ) b(3) = ( 0.000000 0.000000 0.621517 ) PseudoPot. # 1 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 C 4.00 12.01070 C( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5733932 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4945841 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5733932 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4945841 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 75 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1553794), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3107587), wk = 0.0051020 k( 4) = ( 0.0000000 0.1444215 -0.0000000), wk = 0.0102041 k( 5) = ( 0.0000000 0.1444215 0.1553794), wk = 0.0204082 k( 6) = ( 0.0000000 0.1444215 -0.3107587), wk = 0.0102041 k( 7) = ( 0.0000000 0.2888430 -0.0000000), wk = 0.0102041 k( 8) = ( 0.0000000 0.2888430 0.1553794), wk = 0.0204082 k( 9) = ( 0.0000000 0.2888430 -0.3107587), wk = 0.0102041 k( 10) = ( 0.0000000 0.4332645 -0.0000000), wk = 0.0102041 k( 11) = ( 0.0000000 0.4332645 0.1553794), wk = 0.0204082 k( 12) = ( 0.0000000 0.4332645 -0.3107587), wk = 0.0102041 k( 13) = ( 0.1428571 0.0211991 -0.0000000), wk = 0.0102041 k( 14) = ( 0.1428571 0.0211991 0.1553794), wk = 0.0204082 k( 15) = ( 0.1428571 0.0211991 -0.3107587), wk = 0.0102041 k( 16) = ( 0.1428571 0.1656206 -0.0000000), wk = 0.0102041 k( 17) = ( 0.1428571 0.1656206 0.1553794), wk = 0.0204082 k( 18) = ( 0.1428571 0.1656206 -0.3107587), wk = 0.0102041 k( 19) = ( 0.1428571 0.3100421 -0.0000000), wk = 0.0102041 k( 20) = ( 0.1428571 0.3100421 0.1553794), wk = 0.0204082 k( 21) = ( 0.1428571 0.3100421 -0.3107587), wk = 0.0102041 k( 22) = ( 0.1428571 0.4544636 -0.0000000), wk = 0.0102041 k( 23) = ( 0.1428571 0.4544636 0.1553794), wk = 0.0204082 k( 24) = ( 0.1428571 0.4544636 -0.3107587), wk = 0.0102041 k( 25) = ( 0.1428571 -0.4120653 0.0000000), wk = 0.0102041 k( 26) = ( 0.1428571 -0.4120653 0.1553794), wk = 0.0204082 k( 27) = ( 0.1428571 -0.4120653 -0.3107587), wk = 0.0102041 k( 28) = ( 0.1428571 -0.2676439 0.0000000), wk = 0.0102041 k( 29) = ( 0.1428571 -0.2676439 0.1553794), wk = 0.0204082 k( 30) = ( 0.1428571 -0.2676439 -0.3107587), wk = 0.0102041 k( 31) = ( 0.1428571 -0.1232224 0.0000000), wk = 0.0102041 k( 32) = ( 0.1428571 -0.1232224 0.1553794), wk = 0.0204082 k( 33) = ( 0.1428571 -0.1232224 -0.3107587), wk = 0.0102041 k( 34) = ( 0.2857143 0.0423982 -0.0000000), wk = 0.0102041 k( 35) = ( 0.2857143 0.0423982 0.1553794), wk = 0.0204082 k( 36) = ( 0.2857143 0.0423982 -0.3107587), wk = 0.0102041 k( 37) = ( 0.2857143 0.1868197 -0.0000000), wk = 0.0102041 k( 38) = ( 0.2857143 0.1868197 0.1553794), wk = 0.0204082 k( 39) = ( 0.2857143 0.1868197 -0.3107587), wk = 0.0102041 k( 40) = ( 0.2857143 0.3312412 -0.0000000), wk = 0.0102041 k( 41) = ( 0.2857143 0.3312412 0.1553794), wk = 0.0204082 k( 42) = ( 0.2857143 0.3312412 -0.3107587), wk = 0.0102041 k( 43) = ( 0.2857143 0.4756627 -0.0000000), wk = 0.0102041 k( 44) = ( 0.2857143 0.4756627 0.1553794), wk = 0.0204082 k( 45) = ( 0.2857143 0.4756627 -0.3107587), wk = 0.0102041 k( 46) = ( 0.2857143 -0.3908662 0.0000000), wk = 0.0102041 k( 47) = ( 0.2857143 -0.3908662 0.1553794), wk = 0.0204082 k( 48) = ( 0.2857143 -0.3908662 -0.3107587), wk = 0.0102041 k( 49) = ( 0.2857143 -0.2464447 -0.0000000), wk = 0.0102041 k( 50) = ( 0.2857143 -0.2464447 0.1553794), wk = 0.0204082 k( 51) = ( 0.2857143 -0.2464447 -0.3107587), wk = 0.0102041 k( 52) = ( 0.2857143 -0.1020232 -0.0000000), wk = 0.0102041 k( 53) = ( 0.2857143 -0.1020232 0.1553794), wk = 0.0204082 k( 54) = ( 0.2857143 -0.1020232 -0.3107587), wk = 0.0102041 k( 55) = ( 0.4285714 0.0635974 -0.0000000), wk = 0.0102041 k( 56) = ( 0.4285714 0.0635974 0.1553794), wk = 0.0204082 k( 57) = ( 0.4285714 0.0635974 -0.3107587), wk = 0.0102041 k( 58) = ( 0.4285714 0.2080189 -0.0000000), wk = 0.0102041 k( 59) = ( 0.4285714 0.2080189 0.1553794), wk = 0.0204082 k( 60) = ( 0.4285714 0.2080189 -0.3107587), wk = 0.0102041 k( 61) = ( 0.4285714 0.3524403 -0.0000000), wk = 0.0102041 k( 62) = ( 0.4285714 0.3524403 0.1553794), wk = 0.0204082 k( 63) = ( 0.4285714 0.3524403 -0.3107587), wk = 0.0102041 k( 64) = ( 0.4285714 0.4968618 -0.0000000), wk = 0.0102041 k( 65) = ( 0.4285714 0.4968618 0.1553794), wk = 0.0204082 k( 66) = ( 0.4285714 0.4968618 -0.3107587), wk = 0.0102041 k( 67) = ( 0.4285714 -0.3696671 -0.0000000), wk = 0.0102041 k( 68) = ( 0.4285714 -0.3696671 0.1553794), wk = 0.0204082 k( 69) = ( 0.4285714 -0.3696671 -0.3107587), wk = 0.0102041 k( 70) = ( 0.4285714 -0.2252456 -0.0000000), wk = 0.0102041 k( 71) = ( 0.4285714 -0.2252456 0.1553794), wk = 0.0204082 k( 72) = ( 0.4285714 -0.2252456 -0.3107587), wk = 0.0102041 k( 73) = ( 0.4285714 -0.0808241 -0.0000000), wk = 0.0102041 k( 74) = ( 0.4285714 -0.0808241 0.1553794), wk = 0.0204082 k( 75) = ( 0.4285714 -0.0808241 -0.3107587), wk = 0.0102041 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0102041 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0204082 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0102041 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0102041 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0204082 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0102041 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0102041 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0204082 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0102041 k( 13) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0102041 k( 14) = ( 0.1428571 -0.0000000 0.2500000), wk = 0.0204082 k( 15) = ( 0.1428571 -0.0000000 -0.5000000), wk = 0.0102041 k( 16) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0102041 k( 17) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0204082 k( 18) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0102041 k( 19) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0102041 k( 20) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0204082 k( 21) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0102041 k( 22) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0102041 k( 23) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0204082 k( 24) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0102041 k( 25) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0102041 k( 26) = ( 0.1428571 -0.4285714 0.2500000), wk = 0.0204082 k( 27) = ( 0.1428571 -0.4285714 -0.5000000), wk = 0.0102041 k( 28) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0102041 k( 29) = ( 0.1428571 -0.2857143 0.2500000), wk = 0.0204082 k( 30) = ( 0.1428571 -0.2857143 -0.5000000), wk = 0.0102041 k( 31) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0102041 k( 32) = ( 0.1428571 -0.1428571 0.2500000), wk = 0.0204082 k( 33) = ( 0.1428571 -0.1428571 -0.5000000), wk = 0.0102041 k( 34) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0102041 k( 35) = ( 0.2857143 -0.0000000 0.2500000), wk = 0.0204082 k( 36) = ( 0.2857143 -0.0000000 -0.5000000), wk = 0.0102041 k( 37) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0102041 k( 38) = ( 0.2857143 0.1428571 0.2500000), wk = 0.0204082 k( 39) = ( 0.2857143 0.1428571 -0.5000000), wk = 0.0102041 k( 40) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0102041 k( 41) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0204082 k( 42) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0102041 k( 43) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0102041 k( 44) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0204082 k( 45) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0102041 k( 46) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0102041 k( 47) = ( 0.2857143 -0.4285714 0.2500000), wk = 0.0204082 k( 48) = ( 0.2857143 -0.4285714 -0.5000000), wk = 0.0102041 k( 49) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0102041 k( 50) = ( 0.2857143 -0.2857143 0.2500000), wk = 0.0204082 k( 51) = ( 0.2857143 -0.2857143 -0.5000000), wk = 0.0102041 k( 52) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0102041 k( 53) = ( 0.2857143 -0.1428571 0.2500000), wk = 0.0204082 k( 54) = ( 0.2857143 -0.1428571 -0.5000000), wk = 0.0102041 k( 55) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0102041 k( 56) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0204082 k( 57) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0102041 k( 58) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0102041 k( 59) = ( 0.4285714 0.1428571 0.2500000), wk = 0.0204082 k( 60) = ( 0.4285714 0.1428571 -0.5000000), wk = 0.0102041 k( 61) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0102041 k( 62) = ( 0.4285714 0.2857143 0.2500000), wk = 0.0204082 k( 63) = ( 0.4285714 0.2857143 -0.5000000), wk = 0.0102041 k( 64) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0102041 k( 65) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0204082 k( 66) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0102041 k( 67) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0102041 k( 68) = ( 0.4285714 -0.4285714 0.2500000), wk = 0.0204082 k( 69) = ( 0.4285714 -0.4285714 -0.5000000), wk = 0.0102041 k( 70) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0102041 k( 71) = ( 0.4285714 -0.2857143 0.2500000), wk = 0.0204082 k( 72) = ( 0.4285714 -0.2857143 -0.5000000), wk = 0.0102041 k( 73) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0102041 k( 74) = ( 0.4285714 -0.1428571 0.2500000), wk = 0.0204082 k( 75) = ( 0.4285714 -0.1428571 -0.5000000), wk = 0.0102041 Dense grid: 45981 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 16423 G-vectors FFT dimensions: ( 27, 27, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 124, 40) NL pseudopotentials 0.11 Mb ( 62, 112) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1279) G-vector shells 0.00 Mb ( 655) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.30 Mb ( 124, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.14 Mb ( 112, 2, 40) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000012 0.000000 Initial potential from superposition of free atoms starting charge 31.99967, renormalised to 32.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 12.3 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 6.4 secs total energy = -98.45458592 Ry Harris-Foulkes estimate = -98.86539716 Ry estimated scf accuracy < 0.69255689 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-03, avg # of iterations = 2.0 total cpu time spent up to now is 10.0 secs total energy = -98.49822538 Ry Harris-Foulkes estimate = -98.63450579 Ry estimated scf accuracy < 0.21332089 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 2.0 total cpu time spent up to now is 13.5 secs total energy = -98.54252595 Ry Harris-Foulkes estimate = -98.64901173 Ry estimated scf accuracy < 0.30023710 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-04, avg # of iterations = 2.0 total cpu time spent up to now is 16.8 secs total energy = -98.59024049 Ry Harris-Foulkes estimate = -98.59084695 Ry estimated scf accuracy < 0.00144475 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-06, avg # of iterations = 2.6 total cpu time spent up to now is 20.8 secs total energy = -98.59075365 Ry Harris-Foulkes estimate = -98.59075007 Ry estimated scf accuracy < 0.00005887 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-07, avg # of iterations = 2.1 total cpu time spent up to now is 24.0 secs total energy = -98.59076249 Ry Harris-Foulkes estimate = -98.59076201 Ry estimated scf accuracy < 0.00000178 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-09, avg # of iterations = 2.1 total cpu time spent up to now is 27.4 secs total energy = -98.59076285 Ry Harris-Foulkes estimate = -98.59076281 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-10, avg # of iterations = 2.3 total cpu time spent up to now is 31.2 secs total energy = -98.59076287 Ry Harris-Foulkes estimate = -98.59076287 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-11, avg # of iterations = 2.0 total cpu time spent up to now is 34.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2019 PWs) bands (ev): -13.2709 -13.2709 -10.2473 -10.2473 -6.2718 -6.2718 -6.0579 -6.0579 -4.4101 -4.4101 -3.7202 -3.7202 -2.5151 -2.5151 -1.2149 -1.2149 -0.6371 -0.6371 0.0646 0.0646 0.3401 0.3401 1.0425 1.0425 4.1385 4.1385 4.6902 4.6902 5.5762 5.5762 7.0258 7.0258 7.5649 7.5649 8.1768 8.1768 8.3850 8.3850 9.9655 9.9655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1554 ( 2040 PWs) bands (ev): -13.2505 -13.2505 -10.3191 -10.3191 -6.2655 -6.2655 -6.0459 -6.0459 -4.2300 -4.2300 -3.7461 -3.7461 -2.5503 -2.5503 -1.2013 -1.2013 -0.6177 -0.6177 0.0470 0.0470 0.3611 0.3611 1.0929 1.0929 3.1470 3.1470 4.6536 4.6536 6.5597 6.5597 7.3417 7.3417 7.5600 7.5600 8.1503 8.1503 8.4051 8.4051 9.6053 9.6053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3108 ( 2066 PWs) bands (ev): -13.2293 -13.2293 -10.3897 -10.3897 -6.2591 -6.2591 -6.0338 -6.0338 -4.0419 -4.0419 -3.7722 -3.7722 -2.5848 -2.5848 -1.1874 -1.1874 -0.5962 -0.5962 0.0288 0.0288 0.3992 0.3992 1.1425 1.1425 2.4835 2.4835 4.6222 4.6222 7.2006 7.2006 7.5553 7.5553 7.7173 7.7173 8.1234 8.1234 8.6323 8.6323 8.9718 8.9718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0796 0.0796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1444-0.0000 ( 2040 PWs) bands (ev): -13.0989 -13.0989 -10.1296 -10.1296 -7.5161 -7.5161 -4.8881 -4.8881 -4.8621 -4.8621 -3.9735 -3.9735 -2.0204 -2.0204 -1.7944 -1.7944 -0.4047 -0.4047 0.0515 0.0515 0.8217 0.8217 0.8719 0.8719 4.2954 4.2954 4.5890 4.5890 5.6984 5.6984 7.2185 7.2185 7.2770 7.2770 8.0235 8.0235 8.2776 8.2776 9.8644 9.8644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1444 0.1554 ( 2043 PWs) bands (ev): -13.0787 -13.0787 -10.1976 -10.1976 -7.5080 -7.5080 -4.8830 -4.8830 -4.8429 -4.8429 -3.8544 -3.8544 -2.0452 -2.0452 -1.7716 -1.7716 -0.3905 -0.3905 0.0448 0.0448 0.8640 0.8640 0.8894 0.8894 3.3953 3.3953 4.5542 4.5542 6.4982 6.4982 7.2296 7.2296 7.5236 7.5236 8.0280 8.0280 8.3616 8.3616 9.5478 9.5478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1444-0.3108 ( 2052 PWs) bands (ev): -13.0580 -13.0580 -10.2647 -10.2647 -7.4995 -7.4995 -4.8702 -4.8702 -4.8446 -4.8446 -3.7163 -3.7163 -2.0683 -2.0683 -1.7494 -1.7494 -0.3537 -0.3537 0.0219 0.0219 0.8691 0.8691 0.9447 0.9447 2.7974 2.7974 4.5077 4.5077 7.0192 7.0192 7.2079 7.2079 7.7687 7.7687 8.0235 8.0235 8.6465 8.6465 9.0633 9.0633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2888-0.0000 ( 2047 PWs) bands (ev): -12.5908 -12.5908 -10.0002 -10.0002 -8.5923 -8.5923 -6.1330 -6.1330 -3.7492 -3.7492 -3.7023 -3.7023 -2.2789 -2.2789 -1.5935 -1.5935 -0.7272 -0.7272 0.2260 0.2260 0.6779 0.6779 1.1441 1.1441 4.3689 4.3689 4.7459 4.7459 6.1731 6.1731 6.5426 6.5426 7.7102 7.7102 7.8011 7.8011 8.3846 8.3846 9.7019 9.7019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1270 0.1270 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2888 0.1554 ( 2041 PWs) bands (ev): -12.5717 -12.5717 -10.0386 -10.0386 -8.6076 -8.6076 -6.1698 -6.1698 -3.7395 -3.7395 -3.5717 -3.5717 -2.2518 -2.2518 -1.6058 -1.6058 -0.6768 -0.6768 0.3156 0.3156 0.6255 0.6255 1.1371 1.1371 4.0507 4.0507 4.3360 4.3360 6.4163 6.4163 6.7386 6.7386 7.6866 7.6866 7.9538 7.9538 8.5839 8.5839 9.5192 9.5192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4520 0.4520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2888-0.3108 ( 2048 PWs) bands (ev): -12.5522 -12.5522 -10.0785 -10.0785 -8.6201 -8.6201 -6.2073 -6.2073 -3.7294 -3.7294 -3.4397 -3.4397 -2.2253 -2.2253 -1.6185 -1.6185 -0.6009 -0.6009 0.4048 0.4048 0.5524 0.5524 1.1291 1.1291 3.6075 3.6075 4.2280 4.2280 6.4274 6.4274 6.9980 6.9980 7.6772 7.6772 8.0269 8.0269 8.8483 8.8483 9.3411 9.3411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6222 0.6222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4333-0.0000 ( 2054 PWs) bands (ev): -11.7770 -11.7770 -10.7501 -10.7501 -8.3784 -8.3784 -7.3938 -7.3938 -3.2746 -3.2746 -3.0458 -3.0458 -2.2993 -2.2993 -1.7325 -1.7325 -0.7628 -0.7628 -0.4181 -0.4181 0.9589 0.9589 1.0918 1.0918 4.3939 4.3939 4.7680 4.7680 6.2154 6.2154 6.3682 6.3682 7.9520 7.9520 8.0429 8.0429 9.0146 9.0146 9.5376 9.5376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4333 0.1554 ( 2050 PWs) bands (ev): -11.7605 -11.7605 -10.7419 -10.7419 -8.4320 -8.4320 -7.4449 -7.4449 -3.1860 -3.1860 -3.0106 -3.0106 -2.2806 -2.2806 -1.7346 -1.7346 -0.6709 -0.6709 -0.3098 -0.3098 0.9017 0.9017 1.0630 1.0630 4.2578 4.2578 4.4767 4.4767 6.0128 6.0128 6.3847 6.3847 8.1053 8.1053 8.2902 8.2902 9.0769 9.0769 9.4709 9.4709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4333-0.3108 ( 2050 PWs) bands (ev): -11.7436 -11.7436 -10.7340 -10.7340 -8.4841 -8.4841 -7.4954 -7.4954 -3.0998 -3.0998 -2.9781 -2.9781 -2.2617 -2.2617 -1.7370 -1.7370 -0.5576 -0.5576 -0.1918 -0.1918 0.8314 0.8314 1.0291 1.0291 4.1299 4.1299 4.1848 4.1848 5.9126 5.9126 6.3235 6.3235 8.2704 8.2704 8.4573 8.4573 9.1661 9.1661 9.4161 9.4161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0212-0.0000 ( 2040 PWs) bands (ev): -13.0989 -13.0989 -10.1296 -10.1296 -7.5161 -7.5161 -4.8880 -4.8880 -4.8621 -4.8621 -3.9735 -3.9735 -2.0203 -2.0203 -1.7944 -1.7944 -0.4047 -0.4047 0.0515 0.0515 0.8217 0.8217 0.8718 0.8718 4.2954 4.2954 4.5891 4.5891 5.6984 5.6984 7.2185 7.2185 7.2770 7.2770 8.0235 8.0235 8.2775 8.2775 9.8644 9.8644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0212 0.1554 ( 2043 PWs) bands (ev): -13.0787 -13.0787 -10.1976 -10.1976 -7.5080 -7.5080 -4.8830 -4.8830 -4.8430 -4.8430 -3.8544 -3.8544 -2.0452 -2.0452 -1.7716 -1.7716 -0.3905 -0.3905 0.0448 0.0448 0.8640 0.8640 0.8894 0.8894 3.3953 3.3953 4.5542 4.5542 6.4982 6.4982 7.2296 7.2296 7.5236 7.5236 8.0280 8.0280 8.3616 8.3616 9.5478 9.5478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0212-0.3108 ( 2052 PWs) bands (ev): -13.0580 -13.0580 -10.2647 -10.2647 -7.4995 -7.4995 -4.8702 -4.8702 -4.8446 -4.8446 -3.7163 -3.7163 -2.0682 -2.0682 -1.7494 -1.7494 -0.3537 -0.3537 0.0219 0.0219 0.8691 0.8691 0.9447 0.9447 2.7974 2.7974 4.5077 4.5077 7.0192 7.0192 7.2079 7.2079 7.7687 7.7687 8.0235 8.0235 8.6465 8.6465 9.0633 9.0633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1656-0.0000 ( 2055 PWs) bands (ev): -12.8583 -12.8583 -9.9524 -9.9524 -8.4972 -8.4972 -5.2267 -5.2267 -4.3294 -4.3294 -3.3015 -3.3015 -2.8647 -2.8647 -1.3329 -1.3329 -0.6859 -0.6859 0.4476 0.4476 0.6509 0.6509 0.8743 0.8743 4.4169 4.4169 5.3378 5.3378 5.5382 5.5382 6.3231 6.3231 7.5267 7.5267 7.6932 7.6932 8.8568 8.8568 9.6675 9.6675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3372 0.3372 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1656 0.1554 ( 2050 PWs) bands (ev): -12.8383 -12.8383 -10.0178 -10.0178 -8.4868 -8.4868 -5.2669 -5.2669 -4.2120 -4.2120 -3.2918 -3.2918 -2.8438 -2.8438 -1.2696 -1.2696 -0.7064 -0.7064 0.5353 0.5353 0.6065 0.6065 0.8694 0.8694 3.6551 3.6551 5.2989 5.2989 6.0614 6.0614 6.4068 6.4068 7.6329 7.6329 7.8763 7.8763 8.7432 8.7432 9.4993 9.4993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9771 0.9771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1656-0.3108 ( 2040 PWs) bands (ev): -12.8178 -12.8178 -10.0824 -10.0824 -8.4761 -8.4761 -5.3065 -5.3065 -4.0947 -4.0947 -3.2823 -3.2823 -2.8269 -2.8269 -1.1782 -1.1782 -0.7262 -0.7262 0.5474 0.5474 0.6231 0.6231 0.8556 0.8556 3.1575 3.1575 5.2614 5.2614 6.1776 6.1776 6.5821 6.5821 7.8011 7.8011 8.2017 8.2017 8.4620 8.4620 9.3583 9.3583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3100-0.0000 ( 2049 PWs) bands (ev): -12.2826 -12.2826 -9.9120 -9.9120 -9.1304 -9.1304 -6.2784 -6.2784 -4.2067 -4.2067 -3.4717 -3.4717 -2.0536 -2.0536 -1.7676 -1.7676 -0.0544 -0.0544 0.0029 0.0029 0.7487 0.7487 0.9446 0.9446 4.0143 4.0143 5.3894 5.3894 6.1174 6.1174 6.2647 6.2647 7.5160 7.5160 8.1769 8.1769 9.2742 9.2742 9.3684 9.3684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3100 0.1554 ( 2045 PWs) bands (ev): -12.2638 -12.2638 -9.9307 -9.9307 -9.1577 -9.1577 -6.3242 -6.3242 -4.1583 -4.1583 -3.4545 -3.4545 -2.0308 -2.0308 -1.6520 -1.6520 -0.0566 -0.0566 0.1025 0.1025 0.7172 0.7172 0.9036 0.9036 3.6590 3.6590 5.4703 5.4703 5.8816 5.8816 6.5849 6.5849 7.4329 7.4329 8.2330 8.2330 8.8488 8.8488 9.7818 9.7818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3100-0.3108 ( 2040 PWs) bands (ev): -12.2443 -12.2443 -9.9523 -9.9523 -9.1814 -9.1814 -6.3696 -6.3696 -4.1098 -4.1098 -3.4438 -3.4438 -2.0090 -2.0090 -1.5157 -1.5157 -0.0480 -0.0480 0.2069 0.2069 0.6888 0.6888 0.8317 0.8317 3.3574 3.3574 5.5516 5.5516 5.7056 5.7056 6.7707 6.7707 7.3483 7.3483 8.3671 8.3671 8.6012 8.6012 9.9707 9.9707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4545-0.0000 ( 2047 PWs) bands (ev): -11.4056 -11.4056 -10.8772 -10.8772 -8.4583 -8.4583 -7.3947 -7.3947 -4.2013 -4.2013 -3.6425 -3.6425 -1.8777 -1.8777 -1.7491 -1.7491 -0.2662 -0.2662 0.0093 0.0093 1.0066 1.0066 1.0234 1.0234 3.3588 3.3588 5.3125 5.3125 6.4774 6.4774 6.8041 6.8041 7.9869 7.9869 8.4457 8.4457 9.0702 9.0702 9.7483 9.7483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4545 0.1554 ( 2056 PWs) bands (ev): -11.3896 -11.3896 -10.8661 -10.8661 -8.5047 -8.5047 -7.4489 -7.4489 -4.1916 -4.1916 -3.6291 -3.6291 -1.7723 -1.7723 -1.6588 -1.6588 -0.2417 -0.2417 0.0628 0.0628 0.9763 0.9763 1.0129 1.0129 3.1574 3.1574 5.3418 5.3418 6.4021 6.4021 6.6001 6.6001 7.8634 7.8634 8.5011 8.5011 9.0594 9.0594 10.0612 10.0612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4545-0.3108 ( 2038 PWs) bands (ev): -11.3731 -11.3731 -10.8549 -10.8549 -8.5505 -8.5505 -7.5019 -7.5019 -4.1813 -4.1813 -3.6176 -3.6176 -1.6679 -1.6679 -1.5710 -1.5710 -0.1997 -0.1997 0.1268 0.1268 0.9567 0.9567 0.9800 0.9800 2.9647 2.9647 5.3057 5.3057 6.2332 6.2332 6.5367 6.5367 7.8585 7.8585 8.5405 8.5405 8.9690 8.9690 10.3584 10.3584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4121 0.0000 ( 2050 PWs) bands (ev): -11.8365 -11.8365 -10.3647 -10.3647 -8.2158 -8.2158 -7.3884 -7.3884 -4.7063 -4.7063 -3.6248 -3.6248 -2.2020 -2.2020 -1.7252 -1.7252 -0.0722 -0.0722 0.0748 0.0748 1.0193 1.0193 1.2437 1.2437 3.2177 3.2177 4.9808 4.9808 6.9874 6.9874 7.0427 7.0427 7.9612 7.9612 8.4510 8.4510 8.5468 8.5468 10.0062 10.0062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4121 0.1554 ( 2048 PWs) bands (ev): -11.8203 -11.8203 -10.3610 -10.3610 -8.2666 -8.2666 -7.4264 -7.4264 -4.7008 -4.7008 -3.6027 -3.6027 -2.0781 -2.0781 -1.6804 -1.6804 -0.0246 -0.0246 0.0926 0.0926 0.9907 0.9907 1.2625 1.2625 3.0649 3.0649 4.7686 4.7686 6.8224 6.8224 7.0331 7.0331 8.0080 8.0080 8.4218 8.4218 8.8233 8.8233 10.1470 10.1470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.4121-0.3108 ( 2044 PWs) bands (ev): -11.8036 -11.8036 -10.3576 -10.3576 -8.3152 -8.3152 -7.4648 -7.4648 -4.6952 -4.6952 -3.5841 -3.5841 -1.9419 -1.9419 -1.6426 -1.6426 0.0301 0.0301 0.1139 0.1139 0.9650 0.9650 1.2774 1.2774 2.9214 2.9214 4.4848 4.4848 6.9201 6.9201 7.0183 7.0183 7.9030 7.9030 8.4305 8.4305 8.8856 8.8856 10.4244 10.4244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2676 0.0000 ( 2046 PWs) bands (ev): -12.5667 -12.5667 -9.8604 -9.8604 -7.9870 -7.9870 -6.1542 -6.1542 -5.5830 -5.5830 -3.6099 -3.6099 -2.7275 -2.7275 -1.2781 -1.2781 0.0840 0.0840 0.1095 0.1095 0.9263 0.9263 1.3556 1.3556 3.5071 3.5071 4.5213 4.5213 6.4613 6.4613 7.4399 7.4399 7.5772 7.5772 8.0376 8.0376 8.6788 8.6788 9.8588 9.8588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2676 0.1554 ( 2041 PWs) bands (ev): -12.5481 -12.5481 -9.9065 -9.9065 -7.9943 -7.9943 -6.1733 -6.1733 -5.5761 -5.5761 -3.5689 -3.5689 -2.6217 -2.6217 -1.2652 -1.2652 0.1008 0.1008 0.1215 0.1215 0.9515 0.9515 1.3576 1.3576 3.3910 3.3910 4.0111 4.0111 6.7072 6.7072 7.4480 7.4480 7.9383 7.9383 8.0362 8.0362 8.6569 8.6569 9.8914 9.8914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.2676-0.3108 ( 2054 PWs) bands (ev): -12.5291 -12.5291 -9.9531 -9.9531 -7.9994 -7.9994 -6.1937 -6.1937 -5.5694 -5.5694 -3.5433 -3.5433 -2.4862 -2.4862 -1.2560 -1.2560 0.1230 0.1230 0.1275 0.1275 0.9763 0.9763 1.3598 1.3598 3.2922 3.2922 3.5512 3.5512 7.2207 7.2207 7.4347 7.4347 7.8242 7.8242 8.0270 8.0270 8.6597 8.6597 10.0775 10.0775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1232 0.0000 ( 2040 PWs) bands (ev): -12.9981 -12.9981 -10.0505 -10.0505 -6.7361 -6.7361 -6.3809 -6.3809 -5.1664 -5.1664 -3.3781 -3.3781 -3.1574 -3.1574 -0.7051 -0.7051 -0.5407 -0.5407 0.3347 0.3347 0.8613 0.8613 0.9938 0.9938 3.9598 3.9598 4.2319 4.2319 5.9370 5.9370 7.1979 7.1979 7.6740 7.6740 7.9219 7.9219 8.5989 8.5989 9.8452 9.8452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6761 0.6761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1232 0.1554 ( 2047 PWs) bands (ev): -12.9783 -12.9783 -10.1158 -10.1158 -6.7281 -6.7281 -6.3748 -6.3748 -5.1420 -5.1420 -3.2322 -3.2322 -3.1969 -3.1969 -0.7056 -0.7056 -0.5216 -0.5216 0.3533 0.3533 0.8492 0.8492 1.0422 1.0422 3.4508 3.4508 3.8833 3.8833 6.5466 6.5466 7.4417 7.4417 7.8716 7.8716 7.9164 7.9164 8.5735 8.5735 9.6561 9.6561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.1232-0.3108 ( 2054 PWs) bands (ev): -12.9581 -12.9581 -10.1803 -10.1803 -6.7199 -6.7199 -6.3669 -6.3669 -5.1261 -5.1261 -3.2354 -3.2354 -3.0667 -3.0667 -0.7091 -0.7091 -0.5029 -0.5029 0.3804 0.3804 0.8373 0.8373 1.0899 1.0899 2.8736 2.8736 3.8046 3.8046 7.1670 7.1670 7.4343 7.4343 7.9111 7.9111 8.0436 8.0436 8.5481 8.5481 9.5302 9.5302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.0424-0.0000 ( 2047 PWs) bands (ev): -12.5908 -12.5908 -10.0001 -10.0001 -8.5924 -8.5924 -6.1330 -6.1330 -3.7492 -3.7492 -3.7023 -3.7023 -2.2789 -2.2789 -1.5934 -1.5934 -0.7272 -0.7272 0.2261 0.2261 0.6779 0.6779 1.1440 1.1440 4.3689 4.3689 4.7459 4.7459 6.1731 6.1731 6.5426 6.5426 7.7102 7.7102 7.8011 7.8011 8.3846 8.3846 9.7019 9.7019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1271 0.1271 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0424 0.1554 ( 2041 PWs) bands (ev): -12.5717 -12.5717 -10.0386 -10.0386 -8.6076 -8.6076 -6.1699 -6.1699 -3.7395 -3.7395 -3.5717 -3.5717 -2.2518 -2.2518 -1.6057 -1.6057 -0.6768 -0.6768 0.3156 0.3156 0.6255 0.6255 1.1370 1.1370 4.0507 4.0507 4.3360 4.3360 6.4164 6.4164 6.7386 6.7386 7.6866 7.6866 7.9538 7.9538 8.5839 8.5839 9.5192 9.5192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4521 0.4521 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0424-0.3108 ( 2048 PWs) bands (ev): -12.5521 -12.5521 -10.0785 -10.0785 -8.6202 -8.6202 -6.2073 -6.2073 -3.7293 -3.7293 -3.4397 -3.4397 -2.2253 -2.2253 -1.6184 -1.6184 -0.6009 -0.6009 0.4048 0.4048 0.5523 0.5523 1.1290 1.1290 3.6075 3.6075 4.2281 4.2281 6.4274 6.4274 6.9980 6.9980 7.6772 7.6772 8.0269 8.0269 8.8483 8.8483 9.3411 9.3411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6225 0.6225 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1868-0.0000 ( 2049 PWs) bands (ev): -12.2826 -12.2826 -9.9119 -9.9119 -9.1304 -9.1304 -6.2784 -6.2784 -4.2066 -4.2066 -3.4717 -3.4717 -2.0536 -2.0536 -1.7676 -1.7676 -0.0543 -0.0543 0.0029 0.0029 0.7486 0.7486 0.9445 0.9445 4.0143 4.0143 5.3894 5.3894 6.1175 6.1175 6.2648 6.2648 7.5160 7.5160 8.1769 8.1769 9.2742 9.2742 9.3684 9.3684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1868 0.1554 ( 2045 PWs) bands (ev): -12.2638 -12.2638 -9.9307 -9.9307 -9.1577 -9.1577 -6.3243 -6.3243 -4.1583 -4.1583 -3.4545 -3.4545 -2.0308 -2.0308 -1.6520 -1.6520 -0.0565 -0.0565 0.1025 0.1025 0.7171 0.7171 0.9036 0.9036 3.6590 3.6590 5.4703 5.4703 5.8816 5.8816 6.5849 6.5849 7.4329 7.4329 8.2330 8.2330 8.8488 8.8488 9.7818 9.7818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1868-0.3108 ( 2040 PWs) bands (ev): -12.2443 -12.2443 -9.9523 -9.9523 -9.1815 -9.1815 -6.3696 -6.3696 -4.1098 -4.1098 -3.4438 -3.4438 -2.0089 -2.0089 -1.5157 -1.5157 -0.0479 -0.0479 0.2069 0.2069 0.6887 0.6887 0.8317 0.8317 3.3574 3.3574 5.5516 5.5516 5.7057 5.7057 6.7707 6.7707 7.3483 7.3483 8.3670 8.3670 8.6011 8.6011 9.9707 9.9707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3312-0.0000 ( 2027 PWs) bands (ev): -11.6457 -11.6457 -10.0996 -10.0996 -9.1980 -9.1980 -6.6259 -6.6259 -5.0531 -5.0531 -4.2230 -4.2230 -1.9599 -1.9599 -1.3215 -1.3215 -0.2590 -0.2590 0.5415 0.5415 0.7473 0.7473 1.4486 1.4486 2.8627 2.8627 5.2450 5.2450 6.9901 6.9901 7.2211 7.2211 7.7737 7.7737 8.6750 8.6750 8.9899 8.9899 9.9724 9.9724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3312 0.1554 ( 2047 PWs) bands (ev): -11.6278 -11.6278 -10.0880 -10.0880 -9.2416 -9.2416 -6.6755 -6.6755 -5.0584 -5.0584 -4.2233 -4.2233 -1.8224 -1.8224 -1.2285 -1.2285 -0.2809 -0.2809 0.5859 0.5859 0.7530 0.7530 1.4378 1.4378 2.6515 2.6515 5.5549 5.5549 6.7541 6.7541 7.1428 7.1428 7.7766 7.7766 7.9489 7.9489 9.2093 9.2093 10.4786 10.4786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3312-0.3108 ( 2044 PWs) bands (ev): -11.6094 -11.6094 -10.0762 -10.0762 -9.2852 -9.2852 -6.7242 -6.7242 -5.0617 -5.0617 -4.2249 -4.2249 -1.6853 -1.6853 -1.1369 -1.1369 -0.2789 -0.2789 0.6374 0.6374 0.7424 0.7424 1.4251 1.4251 2.4478 2.4478 6.1045 6.1045 6.2644 6.2644 6.9881 6.9881 7.6257 7.6257 7.7798 7.7798 9.2309 9.2309 10.8533 10.8533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9864 0.9864 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4757-0.0000 ( 2042 PWs) bands (ev): -10.8480 -10.8480 -10.7182 -10.7182 -8.5350 -8.5350 -7.3449 -7.3449 -5.7507 -5.7507 -4.4213 -4.4213 -1.9314 -1.9314 -1.6197 -1.6197 -0.4929 -0.4929 0.1318 0.1318 1.6018 1.6018 2.0813 2.0813 2.3626 2.3626 4.7564 4.7564 7.7162 7.7162 7.9752 7.9752 8.3930 8.3930 8.7941 8.7941 8.9684 8.9684 10.4264 10.4264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0856 0.0856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4757 0.1554 ( 2041 PWs) bands (ev): -10.8357 -10.8357 -10.7031 -10.7031 -8.5630 -8.5630 -7.3967 -7.3967 -5.7559 -5.7559 -4.4384 -4.4384 -1.8992 -1.8992 -1.4816 -1.4816 -0.4481 -0.4481 0.1508 0.1508 1.6176 1.6176 2.0727 2.0727 2.2150 2.2150 5.0399 5.0399 7.2749 7.2749 7.7016 7.7016 7.9753 7.9753 8.6771 8.6771 9.6521 9.6521 10.7928 10.7928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2149 0.2149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4757-0.3108 ( 2046 PWs) bands (ev): -10.8231 -10.8231 -10.6876 -10.6876 -8.5913 -8.5913 -7.4477 -7.4477 -5.7610 -5.7610 -4.4534 -4.4534 -1.8809 -1.8809 -1.3390 -1.3390 -0.3770 -0.3770 0.1630 0.1630 1.6360 1.6360 2.0654 2.0654 2.0719 2.0719 5.3084 5.3084 7.0860 7.0860 7.1227 7.1227 7.9750 7.9750 8.6761 8.6761 9.7714 9.7714 11.2413 11.2413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3909 0.0000 ( 2039 PWs) bands (ev): -11.6229 -11.6229 -9.7111 -9.7111 -7.9681 -7.9681 -7.6000 -7.6000 -6.4290 -6.4290 -4.2981 -4.2981 -2.1651 -2.1651 -1.7610 -1.7610 -0.3577 -0.3577 -0.2137 -0.2137 2.1457 2.1457 2.2229 2.2229 2.5042 2.5042 4.3338 4.3338 7.6781 7.6781 8.0229 8.0229 8.1828 8.1828 9.0287 9.0287 9.2626 9.2626 10.4278 10.4278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6059 0.6059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3909 0.1554 ( 2043 PWs) bands (ev): -11.6078 -11.6078 -9.7129 -9.7129 -8.0051 -8.0051 -7.6153 -7.6153 -6.4315 -6.4315 -4.3311 -4.3311 -2.0047 -2.0047 -1.7901 -1.7901 -0.3465 -0.3465 -0.1464 -0.1464 2.1448 2.1448 2.2202 2.2202 2.3984 2.3984 4.4597 4.4597 7.0091 7.0091 8.0599 8.0599 8.1941 8.1941 9.0253 9.0253 9.7720 9.7720 10.6282 10.6282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3909-0.3108 ( 2038 PWs) bands (ev): -11.5923 -11.5923 -9.7155 -9.7155 -8.0398 -8.0398 -7.6318 -7.6318 -6.4330 -6.4330 -4.3628 -4.3628 -1.8351 -1.8351 -1.8226 -1.8226 -0.3377 -0.3377 -0.0753 -0.0753 2.1466 2.1466 2.2018 2.2018 2.3280 2.3280 4.4500 4.4500 7.0241 7.0241 7.6466 7.6466 8.2018 8.2018 9.0238 9.0238 9.9511 9.9511 11.0479 11.0479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9400 0.9400 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2464-0.0000 ( 2036 PWs) bands (ev): -12.2284 -12.2284 -9.5447 -9.5447 -7.5055 -7.5055 -6.9833 -6.9833 -6.6543 -6.6543 -4.0475 -4.0475 -2.6750 -2.6750 -1.3206 -1.3206 -0.2346 -0.2346 -0.0453 -0.0453 1.7500 1.7500 2.0937 2.0937 2.9220 2.9220 4.2155 4.2155 6.9923 6.9923 7.5805 7.5805 7.7802 7.7802 8.8181 8.8181 9.6942 9.6942 9.7383 9.7383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2464 0.1554 ( 2047 PWs) bands (ev): -12.2111 -12.2111 -9.5874 -9.5874 -7.4954 -7.4954 -6.9965 -6.9965 -6.6607 -6.6607 -4.0925 -4.0925 -2.4926 -2.4926 -1.3612 -1.3612 -0.2179 -0.2179 0.0141 0.0141 1.7630 1.7630 2.0898 2.0898 2.8047 2.8047 4.0547 4.0547 6.7468 6.7468 7.7298 7.7298 7.9595 7.9595 8.8124 8.8124 9.7186 9.7186 10.0306 10.0306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0334 0.0334 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2464-0.3108 ( 2046 PWs) bands (ev): -12.1934 -12.1934 -9.6304 -9.6304 -7.4851 -7.4851 -7.0045 -7.0045 -6.6709 -6.6709 -4.1366 -4.1366 -2.2944 -2.2944 -1.4066 -1.4066 -0.2024 -0.2024 0.0724 0.0724 1.7768 1.7768 2.0859 2.0859 2.7131 2.7131 3.7753 3.7753 7.1998 7.1998 7.5331 7.5331 7.7677 7.7677 8.8069 8.8069 9.6991 9.6991 10.4864 10.4864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1020-0.0000 ( 2046 PWs) bands (ev): -12.5667 -12.5667 -9.8604 -9.8604 -7.9871 -7.9871 -6.1543 -6.1543 -5.5829 -5.5829 -3.6100 -3.6100 -2.7274 -2.7274 -1.2781 -1.2781 0.0841 0.0841 0.1096 0.1096 0.9263 0.9263 1.3555 1.3555 3.5071 3.5071 4.5213 4.5213 6.4612 6.4612 7.4400 7.4400 7.5772 7.5772 8.0375 8.0375 8.6789 8.6789 9.8587 9.8587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1020 0.1554 ( 2041 PWs) bands (ev): -12.5481 -12.5481 -9.9065 -9.9065 -7.9943 -7.9943 -6.1733 -6.1733 -5.5760 -5.5760 -3.5689 -3.5689 -2.6217 -2.6217 -1.2652 -1.2652 0.1008 0.1008 0.1215 0.1215 0.9515 0.9515 1.3575 1.3575 3.3910 3.3910 4.0111 4.0111 6.7072 6.7072 7.4480 7.4480 7.9383 7.9383 8.0361 8.0361 8.6570 8.6570 9.8913 9.8913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.1020-0.3108 ( 2054 PWs) bands (ev): -12.5291 -12.5291 -9.9531 -9.9531 -7.9995 -7.9995 -6.1938 -6.1938 -5.5693 -5.5693 -3.5433 -3.5433 -2.4862 -2.4862 -1.2560 -1.2560 0.1230 0.1230 0.1275 0.1275 0.9763 0.9763 1.3597 1.3597 3.2922 3.2922 3.5512 3.5512 7.2208 7.2208 7.4347 7.4347 7.8242 7.8242 8.0270 8.0270 8.6597 8.6597 10.0775 10.0775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.0636-0.0000 ( 2054 PWs) bands (ev): -11.7770 -11.7770 -10.7500 -10.7500 -8.3784 -8.3784 -7.3938 -7.3938 -3.2746 -3.2746 -3.0458 -3.0458 -2.2992 -2.2992 -1.7324 -1.7324 -0.7627 -0.7627 -0.4181 -0.4181 0.9588 0.9588 1.0918 1.0918 4.3939 4.3939 4.7680 4.7680 6.2155 6.2155 6.3682 6.3682 7.9520 7.9520 8.0429 8.0429 9.0145 9.0145 9.5376 9.5376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.0636 0.1554 ( 2050 PWs) bands (ev): -11.7605 -11.7605 -10.7419 -10.7419 -8.4320 -8.4320 -7.4449 -7.4449 -3.1860 -3.1860 -3.0106 -3.0106 -2.2806 -2.2806 -1.7345 -1.7345 -0.6708 -0.6708 -0.3098 -0.3098 0.9017 0.9017 1.0629 1.0629 4.2578 4.2578 4.4767 4.4767 6.0129 6.0129 6.3847 6.3847 8.1053 8.1053 8.2901 8.2901 9.0769 9.0769 9.4708 9.4708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.0636-0.3108 ( 2050 PWs) bands (ev): -11.7436 -11.7436 -10.7339 -10.7339 -8.4842 -8.4842 -7.4955 -7.4955 -3.0998 -3.0998 -2.9781 -2.9781 -2.2617 -2.2617 -1.7369 -1.7369 -0.5576 -0.5576 -0.1917 -0.1917 0.8314 0.8314 1.0290 1.0290 4.1299 4.1299 4.1848 4.1848 5.9127 5.9127 6.3235 6.3235 8.2704 8.2704 8.4572 8.4572 9.1661 9.1661 9.4161 9.4161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2080-0.0000 ( 2047 PWs) bands (ev): -11.4056 -11.4056 -10.8772 -10.8772 -8.4584 -8.4584 -7.3948 -7.3948 -4.2013 -4.2013 -3.6425 -3.6425 -1.8777 -1.8777 -1.7491 -1.7491 -0.2662 -0.2662 0.0093 0.0093 1.0065 1.0065 1.0233 1.0233 3.3589 3.3589 5.3125 5.3125 6.4775 6.4775 6.8041 6.8041 7.9868 7.9868 8.4457 8.4457 9.0702 9.0702 9.7482 9.7482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.2080 0.1554 ( 2056 PWs) bands (ev): -11.3896 -11.3896 -10.8661 -10.8661 -8.5047 -8.5047 -7.4489 -7.4489 -4.1915 -4.1915 -3.6291 -3.6291 -1.7723 -1.7723 -1.6588 -1.6588 -0.2417 -0.2417 0.0629 0.0629 0.9762 0.9762 1.0129 1.0129 3.1574 3.1574 5.3418 5.3418 6.4022 6.4022 6.6002 6.6002 7.8634 7.8634 8.5010 8.5010 9.0594 9.0594 10.0611 10.0611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.2080-0.3108 ( 2038 PWs) bands (ev): -11.3731 -11.3731 -10.8548 -10.8548 -8.5506 -8.5506 -7.5020 -7.5020 -4.1812 -4.1812 -3.6176 -3.6176 -1.6679 -1.6679 -1.5709 -1.5709 -0.1997 -0.1997 0.1268 0.1268 0.9566 0.9566 0.9799 0.9799 2.9647 2.9647 5.3056 5.3056 6.2332 6.2332 6.5368 6.5368 7.8585 7.8585 8.5404 8.5404 8.9690 8.9690 10.3584 10.3584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.3524-0.0000 ( 2042 PWs) bands (ev): -10.8480 -10.8480 -10.7182 -10.7182 -8.5351 -8.5351 -7.3450 -7.3450 -5.7507 -5.7507 -4.4213 -4.4213 -1.9314 -1.9314 -1.6197 -1.6197 -0.4929 -0.4929 0.1318 0.1318 1.6017 1.6017 2.0813 2.0813 2.3626 2.3626 4.7564 4.7564 7.7162 7.7162 7.9753 7.9753 8.3929 8.3929 8.7940 8.7940 8.9684 8.9684 10.4264 10.4264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0855 0.0855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3524 0.1554 ( 2041 PWs) bands (ev): -10.8357 -10.8357 -10.7031 -10.7031 -8.5630 -8.5630 -7.3968 -7.3968 -5.7559 -5.7559 -4.4384 -4.4384 -1.8992 -1.8992 -1.4816 -1.4816 -0.4481 -0.4481 0.1508 0.1508 1.6176 1.6176 2.0728 2.0728 2.2151 2.2151 5.0399 5.0399 7.2749 7.2749 7.7016 7.7016 7.9754 7.9754 8.6770 8.6770 9.6521 9.6521 10.7928 10.7928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2146 0.2146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3524-0.3108 ( 2046 PWs) bands (ev): -10.8231 -10.8231 -10.6876 -10.6876 -8.5913 -8.5913 -7.4477 -7.4477 -5.7609 -5.7609 -4.4534 -4.4534 -1.8809 -1.8809 -1.3390 -1.3390 -0.3770 -0.3770 0.1630 0.1630 1.6360 1.6360 2.0654 2.0654 2.0719 2.0719 5.3084 5.3084 7.0861 7.0861 7.1227 7.1227 7.9751 7.9751 8.6760 8.6760 9.7714 9.7714 11.2413 11.2413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4969-0.0000 ( 2050 PWs) bands (ev): -10.9121 -10.9121 -9.7584 -9.7584 -8.4938 -8.4938 -7.3528 -7.3528 -7.1830 -7.1830 -4.6364 -4.6364 -2.1637 -2.1637 -1.6868 -1.6868 -0.6734 -0.6734 -0.3825 -0.3825 1.9674 1.9674 2.6275 2.6275 2.8554 2.8554 4.1383 4.1383 8.3536 8.3536 8.4612 8.4612 8.8726 8.8726 9.2598 9.2598 9.4804 9.4804 10.9655 10.9655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4286 0.4969 0.1554 ( 2042 PWs) bands (ev): -10.8999 -10.8999 -9.7455 -9.7455 -8.5023 -8.5023 -7.4071 -7.4071 -7.1795 -7.1795 -4.6757 -4.6757 -2.2196 -2.2196 -1.5401 -1.5401 -0.6627 -0.6627 -0.3016 -0.3016 1.8823 1.8823 2.6318 2.6318 2.8528 2.8528 4.5130 4.5130 7.2440 7.2440 8.2091 8.2091 8.8931 8.8931 9.4751 9.4751 10.3045 10.3045 11.1254 11.1254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4969-0.3108 ( 2054 PWs) bands (ev): -10.8876 -10.8876 -9.7323 -9.7323 -8.5110 -8.5110 -7.4605 -7.4605 -7.1760 -7.1760 -4.7132 -4.7132 -2.2750 -2.2750 -1.3886 -1.3886 -0.6595 -0.6595 -0.2145 -0.2145 1.8192 1.8192 2.6366 2.6366 2.8496 2.8496 4.9164 4.9164 6.6310 6.6310 7.9015 7.9015 8.9084 8.9084 9.4697 9.4697 10.6152 10.6152 11.5377 11.5377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3697-0.0000 ( 2052 PWs) bands (ev): -11.2399 -11.2399 -9.0432 -9.0432 -8.0993 -8.0993 -7.9804 -7.9804 -7.3890 -7.3890 -4.5573 -4.5573 -2.1222 -2.1222 -1.9130 -1.9130 -0.8977 -0.8977 -0.1994 -0.1994 2.0573 2.0573 2.8766 2.8766 2.8875 2.8875 3.9359 3.9359 8.1547 8.1547 8.3604 8.3604 8.8469 8.8469 9.4669 9.4669 9.7462 9.7462 10.9543 10.9543 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.4286-0.3697 0.1554 ( 2047 PWs) bands (ev): -11.2265 -11.2265 -9.0459 -9.0459 -8.1021 -8.1021 -7.9692 -7.9692 -7.4346 -7.4346 -4.6053 -4.6053 -2.1968 -2.1968 -1.7525 -1.7525 -0.8886 -0.8886 -0.1259 -0.1259 1.9801 1.9801 2.8769 2.8769 2.8893 2.8893 4.2702 4.2702 7.0697 7.0697 8.3888 8.3888 8.8701 8.8701 9.7418 9.7418 10.4766 10.4766 10.9455 10.9455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3697-0.3108 ( 2038 PWs) bands (ev): -11.2129 -11.2129 -9.0493 -9.0493 -8.1047 -8.1047 -7.9578 -7.9578 -7.4784 -7.4784 -4.6524 -4.6524 -2.2619 -2.2619 -1.5905 -1.5905 -0.8875 -0.8875 -0.0528 -0.0528 1.9349 1.9349 2.8775 2.8775 2.8911 2.8911 4.5563 4.5563 6.6077 6.6077 8.1111 8.1111 8.8861 8.8861 9.7375 9.7375 10.9368 10.9368 11.2079 11.2079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2252-0.0000 ( 2039 PWs) bands (ev): -11.6229 -11.6229 -9.7111 -9.7111 -7.9682 -7.9682 -7.6000 -7.6000 -6.4289 -6.4289 -4.2981 -4.2981 -2.1651 -2.1651 -1.7611 -1.7611 -0.3577 -0.3577 -0.2137 -0.2137 2.1457 2.1457 2.2229 2.2229 2.5042 2.5042 4.3338 4.3338 7.6781 7.6781 8.0229 8.0229 8.1829 8.1829 9.0286 9.0286 9.2626 9.2626 10.4278 10.4278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6059 0.6059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2252 0.1554 ( 2043 PWs) bands (ev): -11.6078 -11.6078 -9.7129 -9.7129 -8.0052 -8.0052 -7.6153 -7.6153 -6.4314 -6.4314 -4.3311 -4.3311 -2.0047 -2.0047 -1.7901 -1.7901 -0.3465 -0.3465 -0.1464 -0.1464 2.1448 2.1448 2.2202 2.2202 2.3984 2.3984 4.4597 4.4597 7.0092 7.0092 8.0599 8.0599 8.1941 8.1941 9.0252 9.0252 9.7720 9.7720 10.6281 10.6281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2252-0.3108 ( 2038 PWs) bands (ev): -11.5923 -11.5923 -9.7154 -9.7154 -8.0399 -8.0399 -7.6318 -7.6318 -6.4329 -6.4329 -4.3628 -4.3628 -1.8351 -1.8351 -1.8225 -1.8225 -0.3377 -0.3377 -0.0753 -0.0753 2.1466 2.1466 2.2018 2.2018 2.3280 2.3280 4.4500 4.4500 7.0241 7.0241 7.6466 7.6466 8.2019 8.2019 9.0237 9.0237 9.9511 9.9511 11.0479 11.0479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9399 0.9399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0808-0.0000 ( 2050 PWs) bands (ev): -11.8365 -11.8365 -10.3647 -10.3647 -8.2159 -8.2159 -7.3884 -7.3884 -4.7063 -4.7063 -3.6248 -3.6248 -2.2019 -2.2019 -1.7252 -1.7252 -0.0722 -0.0722 0.0749 0.0749 1.0193 1.0193 1.2436 1.2436 3.2178 3.2178 4.9808 4.9808 6.9875 6.9875 7.0428 7.0428 7.9611 7.9611 8.4510 8.4510 8.5467 8.5467 10.0061 10.0061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.0808 0.1554 ( 2048 PWs) bands (ev): -11.8202 -11.8202 -10.3609 -10.3609 -8.2667 -8.2667 -7.4264 -7.4264 -4.7008 -4.7008 -3.6027 -3.6027 -2.0781 -2.0781 -1.6804 -1.6804 -0.0246 -0.0246 0.0926 0.0926 0.9908 0.9908 1.2624 1.2624 3.0649 3.0649 4.7686 4.7686 6.8225 6.8225 7.0331 7.0331 8.0080 8.0080 8.4217 8.4217 8.8233 8.8233 10.1470 10.1470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.0808-0.3108 ( 2044 PWs) bands (ev): -11.8036 -11.8036 -10.3576 -10.3576 -8.3152 -8.3152 -7.4649 -7.4649 -4.6951 -4.6951 -3.5840 -3.5840 -1.9418 -1.9418 -1.6427 -1.6427 0.0301 0.0301 0.1140 0.1140 0.9650 0.9650 1.2773 1.2773 2.9214 2.9214 4.4848 4.4848 6.9201 6.9201 7.0183 7.0183 7.9030 7.9030 8.4304 8.4304 8.8856 8.8856 10.4244 10.4244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 7.6840 ev ! total energy = -98.59076287 Ry Harris-Foulkes estimate = -98.59076287 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -31.80817701 Ry hartree contribution = 32.62118749 Ry xc contribution = -36.97990299 Ry ewald contribution = -62.42363773 Ry smearing contrib. (-TS) = -0.00023263 Ry convergence has been achieved in 9 iterations Writing output data file C.save init_run : 1.64s CPU 1.95s WALL ( 1 calls) electrons : 30.16s CPU 32.69s WALL ( 1 calls) Called by init_run: wfcinit : 1.53s CPU 1.64s WALL ( 1 calls) potinit : 0.00s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 26.31s CPU 28.34s WALL ( 9 calls) sum_band : 3.74s CPU 3.87s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.02s CPU 0.02s WALL ( 10 calls) newd : 0.04s CPU 0.05s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 1425 calls) cegterg : 25.65s CPU 26.25s WALL ( 675 calls) Called by sum_band: sum_band:bec : 0.36s CPU 0.38s WALL ( 675 calls) addusdens : 0.02s CPU 0.02s WALL ( 9 calls) Called by *egterg: h_psi : 17.31s CPU 17.59s WALL ( 2180 calls) s_psi : 0.70s CPU 0.73s WALL ( 2180 calls) g_psi : 0.04s CPU 0.03s WALL ( 1430 calls) cdiaghg : 7.04s CPU 7.24s WALL ( 2105 calls) cegterg:over : 0.65s CPU 0.70s WALL ( 1430 calls) cegterg:upda : 0.43s CPU 0.44s WALL ( 1430 calls) cegterg:last : 0.20s CPU 0.23s WALL ( 675 calls) cdiaghg:chol : 0.36s CPU 0.39s WALL ( 2105 calls) cdiaghg:inve : 0.14s CPU 0.17s WALL ( 2105 calls) cdiaghg:para : 0.41s CPU 0.45s WALL ( 4210 calls) Called by h_psi: h_psi:vloc : 15.18s CPU 15.59s WALL ( 2180 calls) h_psi:vnl : 2.11s CPU 1.98s WALL ( 2180 calls) add_vuspsi : 0.95s CPU 0.81s WALL ( 2180 calls) General routines calbec : 1.52s CPU 1.55s WALL ( 2855 calls) fft : 0.03s CPU 0.05s WALL ( 294 calls) ffts : 0.00s CPU 0.01s WALL ( 76 calls) fftw : 16.80s CPU 17.38s WALL ( 356188 calls) interpolate : 0.01s CPU 0.02s WALL ( 76 calls) Parallel routines fft_scatter : 7.84s CPU 7.94s WALL ( 356558 calls) PWSCF : 33.93s CPU 43.76s WALL This run was terminated on: 17:12:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=