Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 9:48 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 48 27 8 2130 913 148 Max 50 28 9 2133 944 153 Sum 1737 989 293 76707 33455 5419 bravais-lattice index = 14 lattice parameter (alat) = 8.0975 a.u. unit-cell volume = 767.6432 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 8.097476 celldm(2)= 1.013792 celldm(3)= 1.426138 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.013792 0.000000 ) a(3) = ( 0.000000 0.000000 1.426138 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.986395 -0.000000 ) b(3) = ( 0.000000 0.000000 0.701195 ) 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 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) C 4.00 12.01070 C( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5068961 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7130688 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5068961 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7130688 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5068961 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7130688 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5068961 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7130688 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 48 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1752986), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3505973), wk = 0.0069444 k( 4) = ( 0.0000000 0.1643992 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1643992 0.1752986), wk = 0.0277778 k( 6) = ( 0.0000000 0.1643992 -0.3505973), wk = 0.0138889 k( 7) = ( 0.0000000 0.3287984 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3287984 0.1752986), wk = 0.0277778 k( 9) = ( 0.0000000 0.3287984 -0.3505973), wk = 0.0138889 k( 10) = ( 0.0000000 -0.4931977 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.4931977 0.1752986), wk = 0.0138889 k( 12) = ( 0.0000000 -0.4931977 -0.3505973), wk = 0.0069444 k( 13) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 -0.0000000 0.1752986), wk = 0.0277778 k( 15) = ( 0.1666667 -0.0000000 -0.3505973), wk = 0.0138889 k( 16) = ( 0.1666667 0.1643992 -0.0000000), wk = 0.0277778 k( 17) = ( 0.1666667 0.1643992 0.1752986), wk = 0.0555556 k( 18) = ( 0.1666667 0.1643992 -0.3505973), wk = 0.0277778 k( 19) = ( 0.1666667 0.3287984 -0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 0.3287984 0.1752986), wk = 0.0555556 k( 21) = ( 0.1666667 0.3287984 -0.3505973), wk = 0.0277778 k( 22) = ( 0.1666667 -0.4931977 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.4931977 0.1752986), wk = 0.0277778 k( 24) = ( 0.1666667 -0.4931977 -0.3505973), wk = 0.0138889 k( 25) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0138889 k( 26) = ( 0.3333333 -0.0000000 0.1752986), wk = 0.0277778 k( 27) = ( 0.3333333 -0.0000000 -0.3505973), wk = 0.0138889 k( 28) = ( 0.3333333 0.1643992 -0.0000000), wk = 0.0277778 k( 29) = ( 0.3333333 0.1643992 0.1752986), wk = 0.0555556 k( 30) = ( 0.3333333 0.1643992 -0.3505973), wk = 0.0277778 k( 31) = ( 0.3333333 0.3287984 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 0.3287984 0.1752986), wk = 0.0555556 k( 33) = ( 0.3333333 0.3287984 -0.3505973), wk = 0.0277778 k( 34) = ( 0.3333333 -0.4931977 0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 -0.4931977 0.1752986), wk = 0.0277778 k( 36) = ( 0.3333333 -0.4931977 -0.3505973), wk = 0.0138889 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0069444 k( 38) = ( -0.5000000 0.0000000 0.1752986), wk = 0.0138889 k( 39) = ( -0.5000000 0.0000000 -0.3505973), wk = 0.0069444 k( 40) = ( -0.5000000 0.1643992 0.0000000), wk = 0.0138889 k( 41) = ( -0.5000000 0.1643992 0.1752986), wk = 0.0277778 k( 42) = ( -0.5000000 0.1643992 -0.3505973), wk = 0.0138889 k( 43) = ( -0.5000000 0.3287984 0.0000000), wk = 0.0138889 k( 44) = ( -0.5000000 0.3287984 0.1752986), wk = 0.0277778 k( 45) = ( -0.5000000 0.3287984 -0.3505973), wk = 0.0138889 k( 46) = ( -0.5000000 -0.4931977 0.0000000), wk = 0.0069444 k( 47) = ( -0.5000000 -0.4931977 0.1752986), wk = 0.0138889 k( 48) = ( -0.5000000 -0.4931977 -0.3505973), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 13) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0277778 k( 15) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0138889 k( 16) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 17) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0555556 k( 18) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 19) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0555556 k( 21) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0277778 k( 22) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0277778 k( 24) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 25) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0138889 k( 26) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0277778 k( 27) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0138889 k( 28) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0277778 k( 29) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0555556 k( 30) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0277778 k( 31) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 33) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0277778 k( 34) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0277778 k( 36) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0069444 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0138889 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0069444 k( 40) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0138889 k( 41) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0277778 k( 42) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0138889 k( 43) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0138889 k( 44) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0277778 k( 45) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0138889 k( 46) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 47) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 48) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 76707 G-vectors FFT dimensions: ( 48, 48, 72) Smooth grid: 33455 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 250, 76) NL pseudopotentials 0.32 Mb ( 125, 168) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.02 Mb ( 2132) G-vector shells 0.01 Mb ( 1090) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.16 Mb ( 250, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.39 Mb ( 168, 2, 76) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 63.99983, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 25.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 9.0 secs total energy = -305.39844807 Ry Harris-Foulkes estimate = -307.41361745 Ry estimated scf accuracy < 2.72514472 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-03, avg # of iterations = 4.0 total cpu time spent up to now is 20.2 secs total energy = -304.67504792 Ry Harris-Foulkes estimate = -309.74286158 Ry estimated scf accuracy < 16.61984781 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-03, avg # of iterations = 4.9 total cpu time spent up to now is 30.0 secs total energy = -307.04490283 Ry Harris-Foulkes estimate = -307.06548233 Ry estimated scf accuracy < 0.07952034 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 3.4 total cpu time spent up to now is 36.9 secs total energy = -307.06140991 Ry Harris-Foulkes estimate = -307.06823695 Ry estimated scf accuracy < 0.02201609 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-05, avg # of iterations = 3.7 total cpu time spent up to now is 43.6 secs total energy = -307.06581259 Ry Harris-Foulkes estimate = -307.06583342 Ry estimated scf accuracy < 0.00007856 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.23E-07, avg # of iterations = 5.6 total cpu time spent up to now is 56.7 secs total energy = -307.06756226 Ry Harris-Foulkes estimate = -307.06791563 Ry estimated scf accuracy < 0.00186770 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 4.2 total cpu time spent up to now is 66.4 secs total energy = -307.06754000 Ry Harris-Foulkes estimate = -307.06764269 Ry estimated scf accuracy < 0.00037823 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 3.5 total cpu time spent up to now is 72.9 secs total energy = -307.06755640 Ry Harris-Foulkes estimate = -307.06756649 Ry estimated scf accuracy < 0.00004132 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-08, avg # of iterations = 4.5 total cpu time spent up to now is 80.6 secs total energy = -307.06756848 Ry Harris-Foulkes estimate = -307.06756855 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-10, avg # of iterations = 5.1 total cpu time spent up to now is 92.5 secs total energy = -307.06756965 Ry Harris-Foulkes estimate = -307.06757018 Ry estimated scf accuracy < 0.00000145 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-10, avg # of iterations = 4.0 total cpu time spent up to now is 102.9 secs total energy = -307.06756992 Ry Harris-Foulkes estimate = -307.06756992 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-11, avg # of iterations = 1.9 total cpu time spent up to now is 108.2 secs total energy = -307.06756991 Ry Harris-Foulkes estimate = -307.06756992 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-11, avg # of iterations = 1.0 total cpu time spent up to now is 113.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4185 PWs) bands (ev): -16.5914 -16.5914 -15.5250 -15.5250 -14.4219 -14.4219 -14.2865 -14.2865 -14.1456 -14.1456 -14.0123 -14.0123 -13.9657 -13.9657 -13.4247 -13.4247 -7.1974 -7.1974 -7.0466 -7.0466 -2.8447 -2.8447 -2.7228 -2.7228 -2.6888 -2.6888 -2.5107 -2.5107 -1.9173 -1.9173 -1.7788 -1.7788 -1.2258 -1.2258 -0.9987 -0.9987 -0.3007 -0.3007 -0.2864 -0.2864 0.0665 0.0665 0.4147 0.4147 0.7853 0.7853 1.0411 1.0411 1.8520 1.8520 2.3994 2.3994 2.6381 2.6381 2.6680 2.6680 3.0434 3.0434 3.1369 3.1369 3.2103 3.2103 3.4226 3.4226 4.2176 4.2176 5.0869 5.0869 5.8188 5.8188 6.2799 6.2799 6.7426 6.7426 7.6316 7.6316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.0000 0.1753 ( 4163 PWs) bands (ev): -16.4853 -16.4853 -15.7794 -15.7794 -14.2502 -14.2502 -14.1744 -14.1744 -14.1176 -14.1176 -14.0591 -14.0591 -13.9878 -13.9878 -13.5175 -13.5175 -7.1716 -7.1716 -7.0646 -7.0646 -2.8609 -2.8609 -2.7489 -2.7489 -2.6654 -2.6654 -2.4919 -2.4919 -1.9888 -1.9888 -1.8567 -1.8567 -1.3552 -1.3552 -1.1321 -1.1321 0.0114 0.0114 0.1875 0.1875 0.2360 0.2360 0.5784 0.5784 0.8740 0.8740 0.9539 0.9539 1.5137 1.5137 2.3298 2.3298 2.3737 2.3737 2.4583 2.4583 2.6561 2.6561 3.1100 3.1100 3.1264 3.1264 3.3980 3.3980 4.6611 4.6611 5.3731 5.3731 5.6231 5.6231 6.2159 6.2159 7.0318 7.0318 7.8354 7.8354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.0000-0.3506 ( 4142 PWs) bands (ev): -16.1876 -16.1876 -16.1876 -16.1876 -14.1587 -14.1587 -14.1587 -14.1587 -14.0508 -14.0508 -14.0508 -14.0508 -13.7874 -13.7874 -13.7874 -13.7874 -7.1142 -7.1142 -7.1142 -7.1142 -2.8422 -2.8422 -2.8422 -2.8422 -2.5394 -2.5394 -2.5394 -2.5394 -1.9944 -1.9944 -1.9944 -1.9944 -1.3413 -1.3413 -1.3413 -1.3413 0.6058 0.6058 0.6058 0.6058 0.7577 0.7577 0.7577 0.7577 0.8051 0.8051 0.8051 0.8051 1.2471 1.2471 1.2471 1.2471 2.3371 2.3371 2.3371 2.3371 2.7820 2.7820 2.7820 2.7820 3.2689 3.2689 3.2689 3.2689 5.2113 5.2113 5.2113 5.2113 5.8857 5.8857 5.8857 5.8857 7.6079 7.6079 7.6079 7.6079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1644-0.0000 ( 4182 PWs) bands (ev): -16.4805 -16.4805 -15.4435 -15.4435 -14.6099 -14.6099 -14.2756 -14.2756 -14.1512 -14.1512 -14.0917 -14.0917 -13.9818 -13.9818 -13.4518 -13.4518 -6.8982 -6.8982 -6.8789 -6.8789 -3.7382 -3.7382 -3.3048 -3.3048 -2.4273 -2.4273 -2.1890 -2.1890 -2.0723 -2.0723 -2.0422 -2.0422 -1.0756 -1.0756 -0.7521 -0.7521 -0.6004 -0.6004 0.0464 0.0464 0.2890 0.2890 0.9876 0.9876 0.9954 0.9954 1.0605 1.0605 1.7720 1.7720 2.1535 2.1535 2.6307 2.6307 2.6880 2.6880 2.8565 2.8565 3.2375 3.2375 3.2827 3.2827 3.3707 3.3707 4.7596 4.7596 5.2441 5.2441 5.7501 5.7501 6.1998 6.1998 6.8539 6.8539 7.5567 7.5567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1644 0.1753 ( 4171 PWs) bands (ev): -16.3769 -16.3769 -15.6910 -15.6910 -14.5106 -14.5106 -14.2207 -14.2207 -14.0990 -14.0990 -14.0671 -14.0671 -13.9868 -13.9868 -13.5323 -13.5323 -6.8905 -6.8905 -6.8768 -6.8768 -3.6889 -3.6889 -3.3856 -3.3856 -2.3775 -2.3775 -2.2129 -2.2129 -2.1333 -2.1333 -2.1010 -2.1010 -1.0564 -1.0564 -0.8609 -0.8609 -0.3196 -0.3196 0.2848 0.2848 0.3851 0.3851 0.9349 0.9349 0.9919 0.9919 1.1392 1.1392 1.6839 1.6839 1.9661 1.9661 2.4200 2.4200 2.6000 2.6000 2.8010 2.8010 2.8986 2.8986 3.3173 3.3173 3.3911 3.3911 5.0418 5.0418 5.4618 5.4618 5.6949 5.6949 6.1599 6.1599 7.0172 7.0172 7.6647 7.6647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.1644-0.3506 ( 4178 PWs) bands (ev): -16.0872 -16.0872 -16.0872 -16.0872 -14.3644 -14.3644 -14.3643 -14.3643 -14.0226 -14.0226 -14.0226 -14.0226 -13.7674 -13.7674 -13.7673 -13.7673 -6.8789 -6.8789 -6.8786 -6.8786 -3.5530 -3.5530 -3.5504 -3.5504 -2.3011 -2.3011 -2.2988 -2.2988 -2.1519 -2.1519 -2.1511 -2.1511 -0.9978 -0.9978 -0.9897 -0.9897 0.1982 0.1982 0.2061 0.2061 0.7081 0.7081 0.7129 0.7129 1.1832 1.1832 1.1869 1.1869 1.5630 1.5630 1.5663 1.5663 2.3262 2.3262 2.3342 2.3342 2.8148 2.8148 2.8206 2.8206 3.3118 3.3118 3.3168 3.3168 5.4531 5.4531 5.4551 5.4551 5.8684 5.8684 5.8757 5.8757 7.4786 7.4786 7.4791 7.4791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.3288-0.0000 ( 4186 PWs) bands (ev): -16.1599 -16.1599 -15.2115 -15.2115 -15.1014 -15.1014 -14.4810 -14.4810 -14.2049 -14.2049 -14.0314 -14.0314 -13.9445 -13.9445 -13.5619 -13.5619 -6.4584 -6.4584 -6.0634 -6.0634 -4.8131 -4.8131 -4.0804 -4.0804 -2.7282 -2.7282 -2.6087 -2.6087 -2.2403 -2.2403 -1.9334 -1.9334 -0.9180 -0.9180 -0.8244 -0.8244 -0.1643 -0.1643 0.5383 0.5383 0.8332 0.8332 1.0257 1.0257 1.2645 1.2645 1.6955 1.6955 1.7466 1.7466 1.9517 1.9517 2.0793 2.0793 2.7362 2.7362 2.9720 2.9720 3.2186 3.2186 3.4922 3.4922 3.5009 3.5009 5.7013 5.7013 5.7306 5.7306 5.8900 5.8900 5.9801 5.9801 6.9928 6.9928 7.1597 7.1598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.3288 0.1753 ( 4173 PWs) bands (ev): -16.0648 -16.0648 -15.4480 -15.4480 -14.9970 -14.9970 -14.5967 -14.5967 -14.0446 -14.0446 -13.9892 -13.9892 -13.9390 -13.9390 -13.6168 -13.6168 -6.4047 -6.4047 -6.1277 -6.1277 -4.7087 -4.7087 -4.1915 -4.1915 -2.6593 -2.6593 -2.5369 -2.5369 -2.3043 -2.3043 -2.0630 -2.0630 -0.7868 -0.7868 -0.6734 -0.6734 -0.1708 -0.1708 0.5587 0.5587 0.7777 0.7777 0.8193 0.8193 1.1925 1.1925 1.4951 1.4951 1.9822 1.9822 1.9973 1.9973 2.3229 2.3229 2.4963 2.4963 2.9874 2.9874 3.0327 3.0327 3.4607 3.4607 3.4752 3.4752 5.7038 5.7038 5.8619 5.8619 5.9236 5.9236 6.1277 6.1277 6.9802 6.9802 7.1382 7.1382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.3288-0.3506 ( 4168 PWs) bands (ev): -15.8015 -15.8015 -15.8014 -15.8014 -14.8129 -14.8129 -14.8129 -14.8129 -13.9494 -13.9494 -13.9493 -13.9493 -13.7842 -13.7842 -13.7841 -13.7841 -6.2714 -6.2714 -6.2706 -6.2706 -4.4555 -4.4555 -4.4535 -4.4535 -2.4866 -2.4866 -2.4860 -2.4860 -2.3203 -2.3203 -2.3166 -2.3166 -0.5727 -0.5727 -0.5629 -0.5629 0.0350 0.0350 0.0459 0.0459 0.8554 0.8554 0.8583 0.8583 1.2267 1.2267 1.2293 1.2293 2.1387 2.1387 2.1439 2.1439 2.3361 2.3361 2.3535 2.3535 2.9213 2.9213 2.9342 2.9342 3.4221 3.4221 3.4336 3.4336 5.7981 5.7981 5.8036 5.8036 6.1421 6.1421 6.1478 6.1478 7.0695 7.0695 7.0753 7.0753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.4932 0.0000 ( 4178 PWs) bands (ev): -15.6714 -15.6714 -15.6714 -15.6714 -14.8680 -14.8680 -14.8680 -14.8680 -14.1119 -14.1119 -14.1119 -14.1119 -13.7466 -13.7466 -13.7466 -13.7466 -5.7482 -5.7482 -5.7482 -5.7482 -5.0353 -5.0353 -5.0353 -5.0353 -2.9188 -2.9188 -2.9188 -2.9188 -2.0457 -2.0457 -2.0457 -2.0457 -0.8757 -0.8757 -0.8757 -0.8757 0.4170 0.4170 0.4170 0.4170 1.1139 1.1139 1.1139 1.1139 1.4940 1.4940 1.4940 1.4940 1.6833 1.6833 1.6833 1.6833 2.5761 2.5761 2.5761 2.5761 3.0457 3.0457 3.0457 3.0457 3.6883 3.6883 3.6883 3.6883 6.0607 6.0607 6.0607 6.0607 6.3551 6.3551 6.3551 6.3551 6.6590 6.6590 6.6590 6.6590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.4932 0.1753 ( 4176 PWs) bands (ev): -15.5972 -15.5972 -15.5971 -15.5971 -15.0235 -15.0235 -15.0235 -15.0235 -14.0071 -14.0071 -14.0070 -14.0070 -13.7701 -13.7701 -13.7701 -13.7701 -5.7084 -5.7084 -5.7074 -5.7074 -5.0842 -5.0842 -5.0838 -5.0838 -2.8069 -2.8069 -2.8066 -2.8066 -2.1812 -2.1812 -2.1809 -2.1809 -0.7363 -0.7363 -0.7337 -0.7337 0.3353 0.3353 0.3407 0.3407 0.9938 0.9938 1.0004 1.0004 1.3076 1.3076 1.3161 1.3161 2.0025 2.0025 2.0163 2.0163 2.5401 2.5401 2.5464 2.5464 3.0169 3.0169 3.0234 3.0234 3.5843 3.5843 3.5914 3.5914 6.1768 6.1768 6.1793 6.1793 6.3312 6.3312 6.3401 6.3401 6.6103 6.6103 6.6118 6.6118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.4932-0.3506 ( 4184 PWs) bands (ev): -15.4679 -15.4679 -15.4678 -15.4678 -15.2174 -15.2174 -15.2174 -15.2174 -13.8788 -13.8788 -13.8787 -13.8787 -13.8338 -13.8338 -13.8337 -13.8337 -5.6608 -5.6608 -5.6591 -5.6591 -5.1406 -5.1406 -5.1397 -5.1397 -2.5797 -2.5797 -2.5776 -2.5776 -2.4335 -2.4335 -2.4315 -2.4315 -0.5348 -0.5348 -0.5266 -0.5266 0.1350 0.1350 0.1492 0.1492 0.9919 0.9919 0.9967 0.9967 1.1954 1.1954 1.2053 1.2053 2.2669 2.2669 2.2868 2.2868 2.4080 2.4080 2.4126 2.4126 3.0586 3.0586 3.0725 3.0725 3.4388 3.4388 3.4543 3.4543 6.3061 6.3061 6.3166 6.3166 6.3562 6.3562 6.3582 6.3582 6.5043 6.5043 6.5074 6.5074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0000-0.0000 ( 4164 PWs) bands (ev): -16.4767 -16.4767 -15.4509 -15.4509 -14.4708 -14.4708 -14.4277 -14.4277 -14.2190 -14.2190 -14.0120 -14.0120 -14.0001 -14.0001 -13.4203 -13.4203 -7.0119 -7.0119 -6.7719 -6.7719 -3.5848 -3.5848 -3.1652 -3.1652 -2.6104 -2.6104 -2.4141 -2.4141 -2.3662 -2.3662 -1.9359 -1.9359 -1.1727 -1.1727 -0.6708 -0.6708 -0.3464 -0.3464 0.3684 0.3684 0.5042 0.5042 0.5606 0.5606 0.9754 0.9754 1.1957 1.1957 1.7813 1.7813 2.1750 2.1750 2.1909 2.1909 2.9698 2.9698 3.0510 3.0510 3.0567 3.0567 3.0826 3.0826 3.3005 3.3005 4.7720 4.7720 5.3162 5.3162 5.9347 5.9347 6.0862 6.0862 6.8963 6.8963 7.6117 7.6117 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0000 0.1753 ( 4175 PWs) bands (ev): -16.3736 -16.3736 -15.6930 -15.6930 -14.3939 -14.3939 -14.3360 -14.3360 -14.1886 -14.1886 -14.0417 -14.0417 -13.9521 -13.9521 -13.4979 -13.4979 -6.9737 -6.9737 -6.8036 -6.8036 -3.5406 -3.5406 -3.2489 -3.2489 -2.6219 -2.6219 -2.5918 -2.5918 -2.1307 -2.1307 -1.9497 -1.9497 -1.0738 -1.0738 -0.7707 -0.7707 -0.2657 -0.2657 0.2852 0.2852 0.6431 0.6431 0.9422 0.9422 0.9856 0.9856 1.1918 1.1918 1.2249 1.2249 2.2215 2.2215 2.2768 2.2768 2.6258 2.6258 2.8090 2.8090 3.0088 3.0088 3.2715 3.2715 3.3513 3.3513 5.0190 5.0190 5.3934 5.3934 5.7345 5.7345 6.0214 6.0214 7.1092 7.1092 7.6006 7.6006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0000-0.3506 ( 4162 PWs) bands (ev): -16.0854 -16.0854 -16.0853 -16.0853 -14.3215 -14.3215 -14.3215 -14.3215 -14.1149 -14.1149 -14.1149 -14.1149 -13.7163 -13.7163 -13.7162 -13.7162 -6.8856 -6.8856 -6.8852 -6.8852 -3.4141 -3.4141 -3.4111 -3.4111 -2.6473 -2.6473 -2.6448 -2.6448 -1.9907 -1.9907 -1.9896 -1.9896 -0.9305 -0.9305 -0.9217 -0.9217 0.1711 0.1711 0.1809 0.1809 0.6086 0.6086 0.6106 0.6106 1.1155 1.1155 1.1212 1.1212 1.7011 1.7011 1.7080 1.7080 2.4284 2.4284 2.4311 2.4311 2.7237 2.7237 2.7261 2.7261 3.3928 3.3928 3.4027 3.4027 5.3808 5.3808 5.3832 5.3832 5.7201 5.7201 5.7283 5.7283 7.4534 7.4534 7.4537 7.4537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1644-0.0000 ( 4182 PWs) bands (ev): -16.3679 -16.3679 -15.3735 -15.3735 -14.5897 -14.5897 -14.3924 -14.3924 -14.2683 -14.2683 -14.1006 -14.1006 -14.0159 -14.0159 -13.4769 -13.4769 -6.7256 -6.7256 -6.6512 -6.6512 -4.0451 -4.0451 -3.6992 -3.6992 -2.5075 -2.5075 -2.3493 -2.3493 -2.3088 -2.3088 -1.8592 -1.8592 -1.0168 -1.0168 -0.8071 -0.8071 -0.1486 -0.1486 -0.1335 -0.1335 0.7642 0.7642 1.0405 1.0405 1.1767 1.1767 1.2624 1.2624 1.8185 1.8185 1.9325 1.9325 2.4818 2.4818 2.7060 2.7060 3.0309 3.0309 3.0423 3.0423 3.2615 3.2615 3.2864 3.2864 5.0243 5.0243 5.2278 5.2278 6.0709 6.0709 6.2121 6.2121 6.8268 6.8268 7.1769 7.1769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1644 0.1753 ( 4169 PWs) bands (ev): -16.2675 -16.2675 -15.6079 -15.6079 -14.4931 -14.4931 -14.3775 -14.3775 -14.1971 -14.1971 -14.1402 -14.1402 -13.9594 -13.9594 -13.5425 -13.5425 -6.7124 -6.7124 -6.6533 -6.6533 -4.1087 -4.1087 -3.6374 -3.6374 -2.5010 -2.5010 -2.3496 -2.3496 -2.2389 -2.2389 -1.8669 -1.8669 -1.2189 -1.2189 -0.5628 -0.5628 -0.1456 -0.1456 -0.0505 -0.0505 0.6476 0.6476 0.8984 0.8984 1.2698 1.2698 1.3837 1.3837 1.6031 1.6031 2.0156 2.0156 2.3774 2.3774 2.5084 2.5084 2.9994 2.9994 3.1009 3.1009 3.2324 3.2324 3.3734 3.3734 5.1194 5.1194 5.2638 5.2638 6.0067 6.0067 6.2002 6.2002 6.9425 6.9425 7.1700 7.1700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.1644-0.3506 ( 4160 PWs) bands (ev): -15.9957 -15.9957 -15.9794 -15.9794 -14.3924 -14.3924 -14.3903 -14.3903 -14.1866 -14.1866 -14.1714 -14.1714 -13.7633 -13.7633 -13.7065 -13.7065 -6.6966 -6.6966 -6.6580 -6.6580 -4.1572 -4.1572 -3.5906 -3.5906 -2.4733 -2.4733 -2.3775 -2.3775 -2.1334 -2.1334 -1.9190 -1.9190 -1.3472 -1.3472 -0.2586 -0.2586 -0.0126 -0.0126 0.0095 0.0095 0.2939 0.2939 0.6689 0.6689 1.3469 1.3469 1.4947 1.4947 1.7095 1.7095 1.8445 1.8445 2.3894 2.3894 2.5568 2.5568 2.6764 2.6764 3.0338 3.0338 3.3189 3.3189 3.4609 3.4609 5.1877 5.1877 5.3607 5.3607 5.9138 5.9138 6.1691 6.1691 7.1065 7.1065 7.1350 7.1350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3288-0.0000 ( 4181 PWs) bands (ev): -16.0540 -16.0540 -15.1548 -15.1548 -15.0306 -15.0306 -14.5068 -14.5068 -14.2303 -14.2303 -14.1021 -14.1021 -14.0647 -14.0647 -13.6449 -13.6449 -6.2830 -6.2830 -6.0135 -6.0135 -4.8814 -4.8814 -4.4232 -4.4232 -2.7099 -2.7099 -2.3300 -2.3300 -2.1850 -2.1850 -2.1526 -2.1526 -0.8227 -0.8227 -0.5662 -0.5662 -0.3950 -0.3950 0.2830 0.2830 0.7407 0.7407 1.2488 1.2488 1.3759 1.3759 1.7613 1.7613 1.8516 1.8516 2.0553 2.0553 2.4925 2.4925 2.5995 2.5995 3.0358 3.0358 3.1384 3.1384 3.2609 3.2609 3.4094 3.4094 5.2271 5.2271 5.3943 5.3943 6.3246 6.3246 6.4866 6.4866 6.5652 6.5652 6.6940 6.6940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3288 0.1753 ( 4177 PWs) bands (ev): -15.9626 -15.9626 -15.3749 -15.3749 -14.9334 -14.9334 -14.5894 -14.5894 -14.1562 -14.1562 -14.0990 -14.0990 -13.9919 -13.9919 -13.6831 -13.6831 -6.2441 -6.2441 -6.0540 -6.0540 -4.8643 -4.8643 -4.4073 -4.4073 -2.6374 -2.6374 -2.2935 -2.2935 -2.2377 -2.2377 -2.1136 -2.1136 -0.9449 -0.9449 -0.5630 -0.5630 -0.2559 -0.2559 0.2815 0.2815 0.6040 0.6040 1.0897 1.0897 1.2299 1.2299 1.6964 1.6964 2.0600 2.0600 2.1700 2.1700 2.3973 2.3973 2.5520 2.5520 3.0323 3.0323 3.1248 3.1248 3.3435 3.3435 3.4753 3.4753 5.0393 5.0393 5.5824 5.5824 6.3253 6.3253 6.4441 6.4441 6.5695 6.5695 6.6967 6.6967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3288-0.3506 ( 4174 PWs) bands (ev): -15.7254 -15.7254 -15.6948 -15.6948 -14.7879 -14.7879 -14.7480 -14.7480 -14.1409 -14.1409 -14.0643 -14.0643 -13.8626 -13.8626 -13.7689 -13.7689 -6.1529 -6.1529 -6.1467 -6.1467 -4.8440 -4.8440 -4.3947 -4.3947 -2.5490 -2.5490 -2.2971 -2.2971 -2.1915 -2.1915 -2.1562 -2.1562 -1.0391 -1.0391 -0.5150 -0.5150 -0.0448 -0.0448 0.0896 0.0896 0.5681 0.5681 0.8533 0.8533 1.1541 1.1541 1.6786 1.6786 2.1523 2.1523 2.2606 2.2606 2.3388 2.3388 2.6321 2.6321 2.9382 2.9382 3.1608 3.1608 3.3315 3.3315 3.5550 3.5550 4.9656 4.9656 5.6563 5.6563 6.3438 6.3438 6.3919 6.3919 6.5802 6.5802 6.6955 6.6955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4932 0.0000 ( 4164 PWs) bands (ev): -15.5780 -15.5780 -15.5780 -15.5780 -14.8374 -14.8374 -14.8374 -14.8374 -14.1435 -14.1435 -14.1435 -14.1435 -13.8832 -13.8832 -13.8832 -13.8832 -5.6747 -5.6747 -5.6747 -5.6747 -5.1778 -5.1778 -5.1778 -5.1778 -2.6622 -2.6622 -2.6622 -2.6622 -2.1946 -2.1946 -2.1946 -2.1946 -0.7310 -0.7310 -0.7310 -0.7310 0.2684 0.2684 0.2684 0.2684 0.8142 0.8142 0.8142 0.8142 1.6281 1.6281 1.6281 1.6281 2.1870 2.1870 2.1870 2.1870 2.5771 2.5771 2.5771 2.5771 2.9685 2.9685 2.9685 2.9685 3.5391 3.5391 3.5391 3.5391 5.6939 5.6939 5.6939 5.6939 5.7360 5.7360 5.7360 5.7360 7.0653 7.0653 7.0653 7.0653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4932 0.1753 ( 4174 PWs) bands (ev): -15.5087 -15.5087 -15.5087 -15.5087 -14.9732 -14.9732 -14.9731 -14.9731 -14.0743 -14.0743 -14.0743 -14.0743 -13.8878 -13.8878 -13.8877 -13.8877 -5.6702 -5.6702 -5.6693 -5.6693 -5.1651 -5.1651 -5.1647 -5.1647 -2.6017 -2.6017 -2.6005 -2.6005 -2.2009 -2.2009 -2.2001 -2.2001 -0.7745 -0.7745 -0.7735 -0.7735 0.1998 0.1998 0.2035 0.2035 0.8221 0.8221 0.8253 0.8253 1.4977 1.4977 1.5023 1.5023 2.3036 2.3036 2.3068 2.3068 2.5427 2.5427 2.5504 2.5504 3.0111 3.0111 3.0160 3.0160 3.5258 3.5258 3.5306 3.5306 5.5151 5.5151 5.5204 5.5204 5.9210 5.9210 5.9257 5.9257 7.0154 7.0154 7.0207 7.0207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4932-0.3506 ( 4160 PWs) bands (ev): -15.3908 -15.3908 -15.3907 -15.3907 -15.1453 -15.1453 -15.1453 -15.1453 -14.0125 -14.0125 -14.0124 -14.0124 -13.8972 -13.8972 -13.8972 -13.8972 -5.6647 -5.6647 -5.6634 -5.6634 -5.1530 -5.1530 -5.1524 -5.1524 -2.5090 -2.5090 -2.5064 -2.5064 -2.2488 -2.2488 -2.2469 -2.2469 -0.7790 -0.7790 -0.7767 -0.7767 0.0708 0.0708 0.0778 0.0778 0.8867 0.8867 0.8889 0.8889 1.3717 1.3717 1.3788 1.3788 2.3969 2.3969 2.3969 2.3969 2.4923 2.4923 2.5065 2.5065 3.1070 3.1070 3.1171 3.1171 3.4745 3.4745 3.4842 3.4842 5.4342 5.4342 5.4390 5.4390 6.0179 6.0179 6.0216 6.0216 6.9761 6.9761 6.9836 6.9836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0000-0.0000 ( 4184 PWs) bands (ev): -16.1441 -16.1441 -15.2438 -15.2438 -15.0126 -15.0126 -14.6562 -14.6562 -14.0346 -14.0346 -14.0324 -14.0324 -14.0158 -14.0158 -13.5381 -13.5381 -6.4831 -6.4831 -6.0443 -6.0443 -4.6734 -4.6734 -4.0210 -4.0210 -2.9080 -2.9080 -2.8940 -2.8940 -2.3433 -2.3433 -2.0041 -2.0041 -0.8326 -0.8326 -0.6039 -0.6039 -0.1413 -0.1413 0.7467 0.7467 1.0229 1.0229 1.1214 1.1214 1.2915 1.2915 1.4885 1.4885 1.5521 1.5521 2.0184 2.0184 2.3515 2.3515 2.4065 2.4065 2.8295 2.8295 3.2262 3.2262 3.2410 3.2410 3.4688 3.4688 5.6423 5.6423 5.7215 5.7215 5.9070 5.9070 6.2190 6.2190 6.4885 6.4885 6.9826 6.9826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0000 0.1753 ( 4155 PWs) bands (ev): -16.0502 -16.0502 -15.4474 -15.4474 -14.9569 -14.9569 -14.6813 -14.6813 -14.0198 -14.0198 -13.9997 -13.9997 -13.9363 -13.9363 -13.5871 -13.5871 -6.4195 -6.4195 -6.1095 -6.1095 -4.5991 -4.5991 -4.1399 -4.1399 -2.9287 -2.9287 -2.6101 -2.6101 -2.4716 -2.4716 -2.0245 -2.0245 -0.7608 -0.7608 -0.4592 -0.4592 -0.2589 -0.2589 0.4166 0.4166 1.0117 1.0117 1.0475 1.0475 1.2231 1.2231 1.4353 1.4353 1.8077 1.8077 2.0640 2.0640 2.2384 2.2384 2.5735 2.5735 2.8828 2.8828 3.0527 3.0527 3.2785 3.2785 3.4994 3.4994 5.5514 5.5514 5.7611 5.7611 5.8255 5.8255 6.1766 6.1766 6.6434 6.6434 6.9946 6.9946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0000-0.3506 ( 4158 PWs) bands (ev): -15.7910 -15.7910 -15.7909 -15.7909 -14.8168 -14.8168 -14.8167 -14.8167 -13.9983 -13.9983 -13.9982 -13.9982 -13.7341 -13.7341 -13.7340 -13.7340 -6.2657 -6.2657 -6.2648 -6.2648 -4.3923 -4.3923 -4.3898 -4.3898 -2.7310 -2.7310 -2.7287 -2.7287 -2.2307 -2.2307 -2.2280 -2.2280 -0.5181 -0.5181 -0.5070 -0.5070 -0.1436 -0.1436 -0.1328 -0.1328 0.9745 0.9745 0.9810 0.9810 1.4897 1.4897 1.4956 1.4956 1.7615 1.7615 1.7786 1.7786 2.4804 2.4804 2.4831 2.4831 2.9909 2.9909 2.9993 2.9993 3.3891 3.3891 3.3992 3.3992 5.5555 5.5555 5.5644 5.5644 6.0102 6.0102 6.0194 6.0194 6.8924 6.8924 6.8940 6.8940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1644-0.0000 ( 4179 PWs) bands (ev): -16.0419 -16.0419 -15.1795 -15.1795 -14.9442 -14.9442 -14.6674 -14.6674 -14.1599 -14.1599 -14.0862 -14.0862 -14.0581 -14.0581 -13.6381 -13.6381 -6.2869 -6.2869 -6.0218 -6.0218 -4.7857 -4.7857 -4.4253 -4.4253 -2.7409 -2.7409 -2.4187 -2.4187 -2.3664 -2.3664 -2.2413 -2.2413 -0.7460 -0.7460 -0.4268 -0.4268 -0.2031 -0.2031 0.1415 0.1415 0.7777 0.7777 1.1630 1.1630 1.4788 1.4788 1.8488 1.8488 1.8753 1.8753 2.1293 2.1293 2.4558 2.4558 2.6020 2.6020 2.7000 2.7000 3.1278 3.1278 3.2511 3.2511 3.4260 3.4260 5.2399 5.2399 5.3423 5.3423 6.1095 6.1095 6.2706 6.2706 6.6569 6.6569 6.7363 6.7363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1644 0.1753 ( 4176 PWs) bands (ev): -15.9514 -15.9514 -15.3731 -15.3731 -14.8959 -14.8959 -14.6721 -14.6721 -14.1595 -14.1595 -14.0839 -14.0839 -13.9692 -13.9692 -13.6740 -13.6740 -6.2534 -6.2534 -6.0390 -6.0390 -4.8379 -4.8379 -4.3540 -4.3540 -2.6914 -2.6914 -2.4488 -2.4488 -2.3648 -2.3648 -2.0731 -2.0731 -0.9337 -0.9337 -0.4688 -0.4688 -0.1427 -0.1427 0.1204 0.1204 0.5542 0.5542 1.2677 1.2677 1.3137 1.3137 1.8130 1.8130 1.8789 1.8789 2.2194 2.2194 2.4173 2.4173 2.6263 2.6263 2.8405 2.8405 3.1375 3.1375 3.2494 3.2494 3.4958 3.4958 5.0206 5.0206 5.4088 5.4088 6.2033 6.2033 6.3066 6.3066 6.5817 6.5817 6.7294 6.7294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1644-0.3506 ( 4174 PWs) bands (ev): -15.7172 -15.7172 -15.6859 -15.6859 -14.7965 -14.7965 -14.7529 -14.7529 -14.1475 -14.1475 -14.0933 -14.0933 -13.8316 -13.8316 -13.7580 -13.7580 -6.2117 -6.2117 -6.0642 -6.0642 -4.8763 -4.8763 -4.2968 -4.2968 -2.6704 -2.6704 -2.4441 -2.4441 -2.3043 -2.3043 -1.9447 -1.9447 -1.0720 -1.0720 -0.5304 -0.5304 -0.1921 -0.1921 0.0266 0.0266 0.5536 0.5536 1.1710 1.1710 1.3190 1.3190 1.8634 1.8634 1.8889 1.8889 1.9912 1.9912 2.5820 2.5820 2.5984 2.5984 3.0379 3.0379 3.0961 3.0961 3.3519 3.3519 3.4732 3.4732 4.8713 4.8713 5.4037 5.4037 6.3177 6.3177 6.3542 6.3542 6.4962 6.4962 6.6948 6.6948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3288-0.0000 ( 4192 PWs) bands (ev): -15.7497 -15.7497 -15.0056 -15.0056 -14.8695 -14.8695 -14.7891 -14.7891 -14.2918 -14.2918 -14.2335 -14.2335 -14.1285 -14.1285 -13.8952 -13.8952 -5.8823 -5.8823 -5.8440 -5.8440 -5.1328 -5.1328 -4.9565 -4.9565 -2.4666 -2.4666 -2.4630 -2.4630 -2.2420 -2.2420 -1.8632 -1.8632 -0.7093 -0.7093 -0.6633 -0.6633 -0.4082 -0.4082 -0.0575 -0.0575 0.5954 0.5954 1.4766 1.4766 1.5601 1.5601 1.7570 1.7570 2.3393 2.3393 2.5154 2.5154 2.6241 2.6241 2.8871 2.8871 2.9308 2.9308 2.9745 2.9745 3.1418 3.1418 3.2670 3.2670 4.8793 4.8793 5.0133 5.0133 5.6136 5.6136 5.7972 5.7972 7.1067 7.1067 7.2407 7.2407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3288 0.1753 ( 4175 PWs) bands (ev): -15.6701 -15.6701 -15.1741 -15.1741 -14.8115 -14.8115 -14.7728 -14.7728 -14.3005 -14.3005 -14.2715 -14.2715 -14.0737 -14.0737 -13.8990 -13.8990 -5.8871 -5.8871 -5.8100 -5.8100 -5.2124 -5.2124 -4.8201 -4.8201 -2.5117 -2.5117 -2.3406 -2.3406 -2.1239 -2.1239 -1.8780 -1.8780 -0.9823 -0.9823 -0.5655 -0.5655 -0.5118 -0.5118 -0.2373 -0.2373 0.7055 0.7055 1.4369 1.4369 1.5506 1.5506 1.7040 1.7040 2.3286 2.3286 2.4867 2.4867 2.5805 2.5805 2.6442 2.6442 3.0573 3.0573 3.1069 3.1069 3.2530 3.2530 3.4315 3.4315 4.5971 4.5971 5.2155 5.2155 5.7223 5.7223 5.7535 5.7535 7.0874 7.0874 7.1524 7.1524 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3288-0.3506 ( 4182 PWs) bands (ev): -15.4802 -15.4802 -15.4234 -15.4234 -14.7664 -14.7664 -14.7614 -14.7614 -14.3122 -14.3122 -14.3121 -14.3121 -14.0206 -14.0206 -13.9073 -13.9073 -5.8873 -5.8873 -5.7806 -5.7806 -5.2503 -5.2503 -4.7244 -4.7244 -2.5196 -2.5196 -2.1969 -2.1969 -2.0756 -2.0756 -1.8347 -1.8347 -1.1704 -1.1704 -0.6254 -0.6254 -0.6071 -0.6071 -0.3944 -0.3944 0.9782 0.9782 1.1181 1.1181 1.5999 1.5999 1.7101 1.7101 2.3003 2.3003 2.4146 2.4146 2.5278 2.5278 2.6362 2.6362 3.1662 3.1662 3.1817 3.1817 3.3433 3.3433 3.5203 3.5203 4.4314 4.4314 5.3452 5.3452 5.6780 5.6780 5.8173 5.8173 7.0529 7.0529 7.1074 7.1074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4932 0.0000 ( 4188 PWs) bands (ev): -15.3180 -15.3180 -15.3180 -15.3180 -14.7989 -14.7989 -14.7989 -14.7989 -14.2282 -14.2282 -14.2282 -14.2282 -14.1816 -14.1816 -14.1816 -14.1816 -5.5623 -5.5623 -5.5623 -5.5623 -5.3951 -5.3951 -5.3951 -5.3951 -2.2373 -2.2373 -2.2373 -2.2373 -2.1940 -2.1940 -2.1940 -2.1940 -0.6565 -0.6565 -0.6565 -0.6565 -0.3461 -0.3461 -0.3461 -0.3461 0.9970 0.9970 0.9970 0.9970 1.7799 1.7799 1.7799 1.7799 2.5142 2.5142 2.5142 2.5142 2.8013 2.8013 2.8013 2.8013 3.0530 3.0530 3.0530 3.0530 3.2217 3.2217 3.2217 3.2217 5.0730 5.0730 5.0730 5.0730 5.1765 5.1765 5.1765 5.1765 7.4536 7.4536 7.4536 7.4536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4932 0.1753 ( 4196 PWs) bands (ev): -15.2644 -15.2644 -15.2643 -15.2643 -14.8690 -14.8690 -14.8690 -14.8690 -14.2624 -14.2624 -14.2624 -14.2624 -14.1380 -14.1380 -14.1380 -14.1380 -5.5900 -5.5900 -5.5893 -5.5893 -5.3138 -5.3138 -5.3136 -5.3136 -2.2950 -2.2950 -2.2925 -2.2925 -2.0591 -2.0591 -2.0578 -2.0578 -0.7930 -0.7930 -0.7926 -0.7926 -0.4358 -0.4358 -0.4341 -0.4341 1.0697 1.0697 1.0726 1.0726 1.8006 1.8006 1.8024 1.8024 2.3632 2.3632 2.3729 2.3729 2.7204 2.7204 2.7294 2.7294 3.1534 3.1534 3.1559 3.1559 3.2760 3.2760 3.2763 3.2763 4.9349 4.9349 4.9377 4.9377 5.4035 5.4035 5.4071 5.4071 7.3862 7.3862 7.3888 7.3888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4932-0.3506 ( 4176 PWs) bands (ev): -15.1805 -15.1805 -15.1804 -15.1804 -14.9699 -14.9699 -14.9699 -14.9699 -14.2746 -14.2746 -14.2746 -14.2746 -14.1160 -14.1160 -14.1160 -14.1160 -5.6016 -5.6016 -5.6008 -5.6008 -5.2472 -5.2472 -5.2471 -5.2471 -2.3119 -2.3119 -2.3091 -2.3091 -1.9464 -1.9464 -1.9458 -1.9458 -0.9288 -0.9288 -0.9281 -0.9281 -0.5394 -0.5394 -0.5367 -0.5367 1.1577 1.1577 1.1616 1.1616 1.7949 1.7949 1.7962 1.7962 2.2443 2.2443 2.2537 2.2537 2.6922 2.6922 2.7030 2.7030 3.1859 3.1859 3.1889 3.1889 3.3246 3.3246 3.3303 3.3303 4.9045 4.9045 4.9065 4.9065 5.5341 5.5341 5.5373 5.5373 7.3315 7.3315 7.3349 7.3349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0000 0.0000 ( 4190 PWs) bands (ev): -15.6311 -15.6311 -15.6311 -15.6311 -14.9506 -14.9506 -14.9506 -14.9506 -14.0284 -14.0284 -14.0284 -14.0284 -13.7767 -13.7767 -13.7767 -13.7767 -5.6762 -5.6762 -5.6762 -5.6762 -5.0615 -5.0615 -5.0615 -5.0615 -3.1051 -3.1051 -3.1051 -3.1051 -2.0991 -2.0991 -2.0991 -2.0991 -0.7144 -0.7144 -0.7144 -0.7144 0.3947 0.3947 0.3947 0.3947 1.2373 1.2373 1.2373 1.2373 1.4225 1.4225 1.4225 1.4225 1.6939 1.6939 1.6939 1.6939 2.6365 2.6365 2.6365 2.6365 2.9973 2.9973 2.9973 2.9973 3.5164 3.5164 3.5164 3.5164 5.5113 5.5113 5.5113 5.5113 6.4975 6.4975 6.4975 6.4975 6.7922 6.7922 6.7922 6.7922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0000 0.1753 ( 4180 PWs) bands (ev): -15.5532 -15.5532 -15.5532 -15.5532 -15.0854 -15.0854 -15.0854 -15.0854 -13.9568 -13.9568 -13.9568 -13.9568 -13.7924 -13.7924 -13.7924 -13.7924 -5.5960 -5.5960 -5.5960 -5.5960 -5.1627 -5.1627 -5.1627 -5.1627 -2.9491 -2.9491 -2.9491 -2.9491 -2.2229 -2.2229 -2.2229 -2.2229 -0.5992 -0.5992 -0.5992 -0.5992 0.0840 0.0840 0.0840 0.0840 1.4156 1.4156 1.4156 1.4156 1.4439 1.4439 1.4439 1.4439 1.7754 1.7754 1.7754 1.7754 2.4881 2.4881 2.4881 2.4881 3.0300 3.0300 3.0300 3.0300 3.4173 3.4173 3.4173 3.4173 5.6898 5.6898 5.6898 5.6898 6.3833 6.3833 6.3833 6.3833 6.8317 6.8317 6.8317 6.8317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.0000-0.3506 ( 4164 PWs) bands (ev): -15.3439 -15.3439 -15.3439 -15.3439 -15.3438 -15.3438 -15.3438 -15.3438 -13.8507 -13.8507 -13.8507 -13.8507 -13.8506 -13.8506 -13.8506 -13.8506 -5.3905 -5.3905 -5.3905 -5.3905 -5.3889 -5.3889 -5.3889 -5.3889 -2.5742 -2.5742 -2.5742 -2.5742 -2.5716 -2.5716 -2.5716 -2.5716 -0.3173 -0.3173 -0.3173 -0.3173 -0.3066 -0.3066 -0.3066 -0.3066 1.4368 1.4368 1.4368 1.4368 1.4486 1.4486 1.4486 1.4486 2.1407 2.1407 2.1407 2.1407 2.1424 2.1424 2.1424 2.1424 3.1904 3.1904 3.1904 3.1904 3.2018 3.2018 3.2018 3.2018 6.0587 6.0587 6.0587 6.0587 6.0678 6.0678 6.0678 6.0678 6.9055 6.9063 6.9102 6.9107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1644 0.0000 ( 4184 PWs) bands (ev): -15.5415 -15.5415 -15.5415 -15.5415 -14.9115 -14.9115 -14.9115 -14.9115 -14.0740 -14.0740 -14.0740 -14.0740 -13.9063 -13.9063 -13.9063 -13.9063 -5.6384 -5.6384 -5.6378 -5.6378 -5.1841 -5.1841 -5.1836 -5.1836 -2.7929 -2.7929 -2.7919 -2.7919 -2.2323 -2.2323 -2.2317 -2.2317 -0.5821 -0.5821 -0.5819 -0.5819 0.1633 0.1633 0.1683 0.1683 0.8099 0.8099 0.8099 0.8099 1.7613 1.7613 1.7691 1.7691 2.1411 2.1411 2.1465 2.1465 2.7017 2.7017 2.7038 2.7038 2.8399 2.8399 2.8418 2.8418 3.5048 3.5048 3.5098 3.5098 5.2668 5.2668 5.2715 5.2715 5.7755 5.7755 5.7856 5.7856 7.1148 7.1148 7.1172 7.1172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1644 0.1753 ( 4174 PWs) bands (ev): -15.4682 -15.4682 -15.4682 -15.4682 -15.0321 -15.0321 -15.0321 -15.0321 -14.0286 -14.0286 -14.0286 -14.0286 -13.9073 -13.9073 -13.9073 -13.9073 -5.6081 -5.6081 -5.6077 -5.6077 -5.1992 -5.1992 -5.1988 -5.1988 -2.7070 -2.7070 -2.7062 -2.7062 -2.2281 -2.2281 -2.2276 -2.2276 -0.7137 -0.7137 -0.7133 -0.7133 0.0415 0.0415 0.0457 0.0457 0.9145 0.9145 0.9163 0.9163 1.7956 1.7956 1.7965 1.7965 2.1697 2.1697 2.1783 2.1783 2.5688 2.5688 2.5723 2.5723 2.9437 2.9437 2.9441 2.9441 3.4301 3.4301 3.4343 3.4343 5.3475 5.3475 5.3517 5.3517 5.7787 5.7787 5.7866 5.7866 7.1462 7.1462 7.1492 7.1492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.1644-0.3506 ( 4172 PWs) bands (ev): -15.2921 -15.2921 -15.2921 -15.2921 -15.2497 -15.2497 -15.2497 -15.2497 -13.9858 -13.9858 -13.9858 -13.9858 -13.9115 -13.9115 -13.9115 -13.9115 -5.5723 -5.5723 -5.5723 -5.5723 -5.2205 -5.2205 -5.2205 -5.2205 -2.5706 -2.5706 -2.5706 -2.5706 -2.2762 -2.2762 -2.2762 -2.2762 -0.8287 -0.8287 -0.8287 -0.8287 -0.0625 -0.0625 -0.0625 -0.0625 0.9911 0.9911 0.9911 0.9911 1.8158 1.8158 1.8158 1.8158 2.3190 2.3190 2.3190 2.3190 2.3495 2.3495 2.3495 2.3495 3.0861 3.0861 3.0861 3.0861 3.3059 3.3059 3.3059 3.3059 5.4387 5.4387 5.4387 5.4387 5.7729 5.7729 5.7729 5.7729 7.2050 7.2050 7.2050 7.2050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.3288 0.0000 ( 4200 PWs) bands (ev): -15.2933 -15.2933 -15.2933 -15.2933 -14.8446 -14.8446 -14.8446 -14.8446 -14.1982 -14.1982 -14.1981 -14.1981 -14.1874 -14.1874 -14.1873 -14.1873 -5.5880 -5.5880 -5.5873 -5.5873 -5.3605 -5.3605 -5.3602 -5.3602 -2.3327 -2.3327 -2.3295 -2.3295 -2.1374 -2.1374 -2.1363 -2.1363 -0.5773 -0.5773 -0.5771 -0.5771 -0.4490 -0.4490 -0.4440 -0.4440 0.9630 0.9630 0.9642 0.9642 1.9085 1.9085 1.9124 1.9124 2.4667 2.4667 2.4693 2.4693 2.7864 2.7864 2.7910 2.7910 2.9670 2.9670 2.9703 2.9703 3.3998 3.3998 3.4032 3.4032 4.7669 4.7669 4.7683 4.7683 5.2612 5.2612 5.2651 5.2651 7.5528 7.5528 7.5547 7.5547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.3288 0.1753 ( 4190 PWs) bands (ev): -15.2354 -15.2354 -15.2354 -15.2354 -14.9147 -14.9147 -14.9147 -14.9147 -14.2301 -14.2301 -14.2301 -14.2301 -14.1510 -14.1510 -14.1509 -14.1509 -5.5901 -5.5901 -5.5897 -5.5897 -5.3029 -5.3029 -5.3027 -5.3027 -2.3301 -2.3301 -2.3283 -2.3283 -2.0514 -2.0514 -2.0514 -2.0514 -0.7839 -0.7839 -0.7826 -0.7826 -0.5090 -0.5090 -0.5067 -0.5067 1.1213 1.1213 1.1222 1.1222 1.8472 1.8472 1.8480 1.8480 2.4224 2.4224 2.4289 2.4289 2.7712 2.7712 2.7730 2.7730 3.0070 3.0070 3.0073 3.0073 3.3163 3.3163 3.3186 3.3186 4.8354 4.8354 4.8366 4.8366 5.3601 5.3601 5.3626 5.3626 7.5286 7.5286 7.5299 7.5299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.3288-0.3506 ( 4180 PWs) bands (ev): -15.1152 -15.1152 -15.1152 -15.1152 -15.0477 -15.0477 -15.0477 -15.0477 -14.2372 -14.2372 -14.2372 -14.2372 -14.1387 -14.1387 -14.1387 -14.1387 -5.5866 -5.5866 -5.5866 -5.5866 -5.2502 -5.2502 -5.2502 -5.2502 -2.3181 -2.3181 -2.3181 -2.3181 -1.9547 -1.9547 -1.9547 -1.9547 -0.9764 -0.9764 -0.9764 -0.9764 -0.5889 -0.5889 -0.5889 -0.5889 1.3348 1.3348 1.3348 1.3348 1.6772 1.6772 1.6772 1.6772 2.5183 2.5183 2.5183 2.5183 2.6380 2.6380 2.6380 2.6380 3.1413 3.1413 3.1413 3.1413 3.1645 3.1645 3.1645 3.1645 4.9119 4.9119 4.9119 4.9119 5.4470 5.4470 5.4470 5.4470 7.5262 7.5262 7.5262 7.5262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4932 0.0000 ( 4172 PWs) bands (ev): -14.9750 -14.9750 -14.9750 -14.9750 -14.9749 -14.9749 -14.9749 -14.9749 -14.3086 -14.3086 -14.3086 -14.3086 -14.3086 -14.3086 -14.3086 -14.3086 -5.5044 -5.5044 -5.5044 -5.5044 -5.5041 -5.5041 -5.5041 -5.5041 -2.0481 -2.0481 -2.0481 -2.0481 -2.0460 -2.0460 -2.0460 -2.0460 -0.7000 -0.7000 -0.7000 -0.7000 -0.6968 -0.6968 -0.6968 -0.6968 1.4215 1.4215 1.4215 1.4215 1.4231 1.4231 1.4231 1.4231 2.7997 2.7997 2.7997 2.7997 2.8035 2.8035 2.8035 2.8035 3.1778 3.1778 3.1778 3.1778 3.1806 3.1806 3.1806 3.1806 4.8315 4.8315 4.8315 4.8315 4.8331 4.8331 4.8331 4.8331 7.6843 7.6848 7.6858 7.6862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4932 0.1753 ( 4196 PWs) bands (ev): -14.9569 -14.9569 -14.9568 -14.9568 -14.9568 -14.9568 -14.9568 -14.9568 -14.3320 -14.3320 -14.3320 -14.3320 -14.3320 -14.3320 -14.3320 -14.3320 -5.4688 -5.4688 -5.4686 -5.4686 -5.4686 -5.4686 -5.4684 -5.4684 -2.0375 -2.0375 -2.0364 -2.0364 -2.0359 -2.0359 -2.0348 -2.0348 -0.7784 -0.7784 -0.7770 -0.7770 -0.7761 -0.7761 -0.7748 -0.7748 1.4751 1.4751 1.4761 1.4761 1.4770 1.4770 1.4782 1.4782 2.7624 2.7624 2.7661 2.7661 2.7664 2.7664 2.7693 2.7693 3.0725 3.0725 3.0751 3.0751 3.0786 3.0786 3.0813 3.0813 4.9716 4.9716 4.9731 4.9731 4.9732 4.9732 4.9739 4.9739 7.6795 7.6798 7.6809 7.6815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.4932-0.3506 ( 4240 PWs) bands (ev): -14.9373 -14.9373 -14.9373 -14.9373 -14.9373 -14.9373 -14.9373 -14.9373 -14.3569 -14.3569 -14.3569 -14.3569 -14.3569 -14.3569 -14.3569 -14.3569 -5.4325 -5.4325 -5.4325 -5.4325 -5.4322 -5.4322 -5.4322 -5.4322 -2.0248 -2.0248 -2.0248 -2.0248 -2.0230 -2.0230 -2.0230 -2.0230 -0.8564 -0.8564 -0.8564 -0.8564 -0.8544 -0.8544 -0.8544 -0.8544 1.5325 1.5325 1.5325 1.5325 1.5357 1.5357 1.5357 1.5357 2.7108 2.7108 2.7108 2.7108 2.7149 2.7149 2.7149 2.7149 2.9973 2.9973 2.9973 2.9973 3.0051 3.0051 3.0051 3.0051 5.1006 5.1006 5.1006 5.1006 5.1021 5.1021 5.1021 5.1021 7.6733 7.6735 7.6745 7.6748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 3.9657 ev ! total energy = -307.06756990 Ry Harris-Foulkes estimate = -307.06756991 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -63.21360985 Ry hartree contribution = 66.65973834 Ry xc contribution = -74.68879974 Ry ewald contribution = -235.82489866 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file CO2.save init_run : 2.40s CPU 2.56s WALL ( 1 calls) electrons : 106.60s CPU 109.82s WALL ( 1 calls) Called by init_run: wfcinit : 2.21s CPU 2.29s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 96.58s CPU 99.47s WALL ( 13 calls) sum_band : 9.73s CPU 9.89s WALL ( 13 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.05s CPU 0.04s WALL ( 14 calls) newd : 0.15s CPU 0.17s WALL ( 14 calls) mix_rho : 0.03s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.21s WALL ( 1296 calls) cegterg : 94.84s CPU 96.26s WALL ( 624 calls) Called by sum_band: sum_band:bec : 0.67s CPU 0.68s WALL ( 624 calls) addusdens : 0.12s CPU 0.12s WALL ( 13 calls) Called by *egterg: h_psi : 51.82s CPU 52.85s WALL ( 2972 calls) s_psi : 3.16s CPU 3.20s WALL ( 2972 calls) g_psi : 0.15s CPU 0.14s WALL ( 2300 calls) cdiaghg : 29.98s CPU 30.44s WALL ( 2924 calls) cegterg:over : 4.13s CPU 4.20s WALL ( 2300 calls) cegterg:upda : 3.23s CPU 3.18s WALL ( 2300 calls) cegterg:last : 1.54s CPU 1.47s WALL ( 716 calls) cdiaghg:chol : 1.79s CPU 1.80s WALL ( 2924 calls) cdiaghg:inve : 1.10s CPU 1.20s WALL ( 2924 calls) cdiaghg:para : 2.24s CPU 2.15s WALL ( 5848 calls) Called by h_psi: h_psi:vloc : 43.68s CPU 44.66s WALL ( 2972 calls) h_psi:vnl : 7.92s CPU 7.98s WALL ( 2972 calls) add_vuspsi : 3.54s CPU 3.52s WALL ( 2972 calls) General routines calbec : 5.60s CPU 5.71s WALL ( 3596 calls) fft : 0.12s CPU 0.11s WALL ( 418 calls) ffts : 0.02s CPU 0.02s WALL ( 108 calls) fftw : 47.61s CPU 48.67s WALL ( 686908 calls) interpolate : 0.06s CPU 0.04s WALL ( 108 calls) Parallel routines fft_scatter : 19.32s CPU 19.79s WALL ( 687434 calls) PWSCF : 1m52.57s CPU 1m58.68s WALL This run was terminated on: 17:11:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=