Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:58 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 49 29 8 2963 1303 209 Max 50 30 9 2973 1323 218 Sum 1791 1045 305 106839 47237 7615 bravais-lattice index = 14 lattice parameter (alat) = 8.3817 a.u. unit-cell volume = 1085.2283 (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 = 324.0000 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)= 8.381710 celldm(2)= 0.992078 celldm(3)= 2.038116 celldm(4)= 0.411338 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 0.992078 0.000000 ) a(3) = ( 0.000000 0.838354 1.857708 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.007985 -0.454887 ) b(3) = ( 0.000000 0.000000 0.538298 ) 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4191768 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9288541 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4191768 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9288541 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1794326), wk = 0.0185185 k( 3) = ( 0.0000000 0.1679976 -0.0758146), wk = 0.0185185 k( 4) = ( 0.0000000 0.1679976 0.1036180), wk = 0.0185185 k( 5) = ( 0.0000000 0.1679976 -0.2552471), wk = 0.0185185 k( 6) = ( 0.0000000 0.3359951 -0.1516292), wk = 0.0185185 k( 7) = ( 0.0000000 0.3359951 0.0278034), wk = 0.0185185 k( 8) = ( 0.0000000 0.3359951 -0.3310617), wk = 0.0185185 k( 9) = ( 0.0000000 -0.5039927 0.2274437), wk = 0.0092593 k( 10) = ( 0.0000000 -0.5039927 0.4068763), wk = 0.0185185 k( 11) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 -0.0000000 0.1794326), wk = 0.0370370 k( 13) = ( 0.1666667 0.1679976 -0.0758146), wk = 0.0370370 k( 14) = ( 0.1666667 0.1679976 0.1036180), wk = 0.0370370 k( 15) = ( 0.1666667 0.1679976 -0.2552471), wk = 0.0370370 k( 16) = ( 0.1666667 0.3359951 -0.1516292), wk = 0.0370370 k( 17) = ( 0.1666667 0.3359951 0.0278034), wk = 0.0370370 k( 18) = ( 0.1666667 0.3359951 -0.3310617), wk = 0.0370370 k( 19) = ( 0.1666667 -0.5039927 0.2274437), wk = 0.0185185 k( 20) = ( 0.1666667 -0.5039927 0.4068763), wk = 0.0370370 k( 21) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 -0.0000000 0.1794326), wk = 0.0370370 k( 23) = ( 0.3333333 0.1679976 -0.0758146), wk = 0.0370370 k( 24) = ( 0.3333333 0.1679976 0.1036180), wk = 0.0370370 k( 25) = ( 0.3333333 0.1679976 -0.2552471), wk = 0.0370370 k( 26) = ( 0.3333333 0.3359951 -0.1516292), wk = 0.0370370 k( 27) = ( 0.3333333 0.3359951 0.0278034), wk = 0.0370370 k( 28) = ( 0.3333333 0.3359951 -0.3310617), wk = 0.0370370 k( 29) = ( 0.3333333 -0.5039927 0.2274437), wk = 0.0185185 k( 30) = ( 0.3333333 -0.5039927 0.4068763), wk = 0.0370370 k( 31) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 32) = ( -0.5000000 0.0000000 0.1794326), wk = 0.0185185 k( 33) = ( -0.5000000 0.1679976 -0.0758146), wk = 0.0185185 k( 34) = ( -0.5000000 0.1679976 0.1036180), wk = 0.0185185 k( 35) = ( -0.5000000 0.1679976 -0.2552471), wk = 0.0185185 k( 36) = ( -0.5000000 0.3359951 -0.1516292), wk = 0.0185185 k( 37) = ( -0.5000000 0.3359951 0.0278034), wk = 0.0185185 k( 38) = ( -0.5000000 0.3359951 -0.3310617), wk = 0.0185185 k( 39) = ( -0.5000000 -0.5039927 0.2274437), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5039927 0.4068763), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0185185 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0185185 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0185185 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 11) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0370370 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 15) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0370370 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 17) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0370370 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 21) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370 k( 23) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0370370 k( 24) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0370370 k( 25) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0370370 k( 26) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 27) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 28) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0370370 k( 29) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 31) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0092593 k( 32) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0185185 k( 33) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0185185 k( 34) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185 k( 35) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0185185 k( 36) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0185185 k( 37) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 38) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0185185 k( 39) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 106839 G-vectors FFT dimensions: ( 50, 48, 100) Smooth grid: 47237 G-vectors FFT dimensions: ( 40, 40, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 358, 76) NL pseudopotentials 0.68 Mb ( 179, 248) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2970) G-vector shells 0.02 Mb ( 2941) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.66 Mb ( 358, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.58 Mb ( 248, 2, 76) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.99779, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 41.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 15.9 secs total energy = -303.78466357 Ry Harris-Foulkes estimate = -306.71455805 Ry estimated scf accuracy < 4.06091568 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-03, avg # of iterations = 3.0 total cpu time spent up to now is 27.3 secs total energy = -304.62789541 Ry Harris-Foulkes estimate = -306.47671840 Ry estimated scf accuracy < 3.84920727 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-03, avg # of iterations = 1.2 total cpu time spent up to now is 33.9 secs total energy = -305.06789094 Ry Harris-Foulkes estimate = -305.15391156 Ry estimated scf accuracy < 0.30915403 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-04, avg # of iterations = 4.2 total cpu time spent up to now is 46.7 secs total energy = -305.47093466 Ry Harris-Foulkes estimate = -305.56128120 Ry estimated scf accuracy < 0.18445813 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-04, avg # of iterations = 1.6 total cpu time spent up to now is 53.4 secs total energy = -305.48235314 Ry Harris-Foulkes estimate = -305.49011647 Ry estimated scf accuracy < 0.01640619 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-05, avg # of iterations = 5.0 total cpu time spent up to now is 68.6 secs total energy = -305.50714524 Ry Harris-Foulkes estimate = -305.51160717 Ry estimated scf accuracy < 0.01653102 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-05, avg # of iterations = 1.0 total cpu time spent up to now is 75.1 secs total energy = -305.50491755 Ry Harris-Foulkes estimate = -305.50758798 Ry estimated scf accuracy < 0.00705001 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 3.0 total cpu time spent up to now is 84.8 secs total energy = -305.50688366 Ry Harris-Foulkes estimate = -305.50691990 Ry estimated scf accuracy < 0.00020578 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-07, avg # of iterations = 3.7 total cpu time spent up to now is 94.3 secs total energy = -305.50692468 Ry Harris-Foulkes estimate = -305.50693913 Ry estimated scf accuracy < 0.00010268 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 3.0 total cpu time spent up to now is 102.4 secs total energy = -305.50692813 Ry Harris-Foulkes estimate = -305.50694103 Ry estimated scf accuracy < 0.00009143 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 2.8 total cpu time spent up to now is 110.3 secs total energy = -305.50691268 Ry Harris-Foulkes estimate = -305.50693786 Ry estimated scf accuracy < 0.00007273 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 1.2 total cpu time spent up to now is 116.9 secs total energy = -305.50690970 Ry Harris-Foulkes estimate = -305.50691733 Ry estimated scf accuracy < 0.00001953 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-08, avg # of iterations = 3.0 total cpu time spent up to now is 127.4 secs total energy = -305.50691792 Ry Harris-Foulkes estimate = -305.50691817 Ry estimated scf accuracy < 0.00000076 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 2.8 total cpu time spent up to now is 135.1 secs total energy = -305.50691791 Ry Harris-Foulkes estimate = -305.50691802 Ry estimated scf accuracy < 0.00000020 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-10, avg # of iterations = 3.7 total cpu time spent up to now is 147.1 secs total energy = -305.50691794 Ry Harris-Foulkes estimate = -305.50691812 Ry estimated scf accuracy < 0.00000039 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-10, avg # of iterations = 4.0 total cpu time spent up to now is 156.4 secs total energy = -305.50691801 Ry Harris-Foulkes estimate = -305.50691802 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-11, avg # of iterations = 4.0 total cpu time spent up to now is 167.3 secs total energy = -305.50691802 Ry Harris-Foulkes estimate = -305.50691802 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-11, avg # of iterations = 1.2 total cpu time spent up to now is 173.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5873 PWs) bands (ev): -17.6092 -17.6092 -17.2177 -17.2177 -16.4486 -16.4486 -15.9385 -15.9385 -14.5324 -14.5324 -14.5320 -14.5320 -13.7730 -13.7730 -13.6674 -13.6674 -7.8479 -7.8479 -6.8465 -6.8465 -4.7496 -4.7496 -4.2792 -4.2792 -3.8563 -3.8563 -3.8109 -3.8109 -2.3161 -2.3161 -2.2185 -2.2185 -1.3107 -1.3107 -1.1430 -1.1430 -1.0781 -1.0781 -0.4167 -0.4167 -0.3323 -0.3323 -0.1381 -0.1381 0.0326 0.0326 0.0684 0.0684 1.5270 1.5270 1.5365 1.5365 1.8163 1.8163 1.8756 1.8756 3.3875 3.3875 3.4119 3.4119 4.6847 4.6847 4.6862 4.6862 5.1508 5.1508 6.1594 6.1594 8.8511 8.8511 10.6207 10.6207 11.0834 11.0835 11.8668 11.8672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1794 ( 5893 PWs) bands (ev): -17.5363 -17.5363 -17.3512 -17.3512 -16.2851 -16.2851 -16.0406 -16.0406 -14.5324 -14.5324 -14.5323 -14.5323 -13.7498 -13.7498 -13.6972 -13.6972 -7.6318 -7.6318 -7.1423 -7.1423 -4.5872 -4.5872 -4.3637 -4.3637 -3.8379 -3.8379 -3.8153 -3.8153 -2.2871 -2.2871 -2.2372 -2.2372 -1.3183 -1.3183 -1.2621 -1.2621 -0.8973 -0.8973 -0.4371 -0.4371 -0.2008 -0.2008 -0.1826 -0.1826 -0.0159 -0.0159 0.0089 0.0089 1.5261 1.5261 1.5297 1.5297 1.7885 1.7885 1.8176 1.8176 3.3763 3.3763 3.3851 3.3851 4.6835 4.6835 4.6837 4.6837 5.4535 5.4535 5.9556 5.9556 9.1852 9.1852 9.9772 9.9772 11.3019 11.3019 11.7073 11.7073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680-0.0758 ( 5894 PWs) bands (ev): -17.4970 -17.4970 -17.2156 -17.2156 -16.3599 -16.3599 -16.0066 -16.0066 -14.6111 -14.6111 -14.5864 -14.5864 -13.8854 -13.8854 -13.7801 -13.7801 -7.5152 -7.5152 -6.7912 -6.7912 -4.8069 -4.8069 -4.2888 -4.2888 -3.7538 -3.7538 -3.6048 -3.6048 -2.3367 -2.3367 -2.2773 -2.2773 -1.2886 -1.2886 -1.1939 -1.1939 -0.9731 -0.9731 -0.4204 -0.4204 -0.3228 -0.3228 -0.1757 -0.1757 -0.0447 -0.0447 0.1457 0.1457 1.4145 1.4145 1.4349 1.4349 1.7482 1.7482 1.7707 1.7707 3.1169 3.1169 3.1848 3.1848 4.4207 4.4207 4.4218 4.4218 5.6357 5.6357 6.5582 6.5582 9.2068 9.2068 10.5776 10.5776 11.2171 11.2171 11.6249 11.6249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680 0.1036 ( 5886 PWs) bands (ev): -17.5251 -17.5251 -17.1502 -17.1502 -16.4601 -16.4601 -15.9400 -15.9400 -14.6194 -14.6194 -14.5794 -14.5794 -13.8679 -13.8679 -13.7990 -13.7990 -7.6060 -7.6060 -6.6432 -6.6432 -4.9070 -4.9070 -4.2199 -4.2199 -3.7562 -3.7562 -3.6422 -3.6422 -2.3398 -2.3398 -2.2691 -2.2691 -1.3154 -1.3154 -1.0447 -1.0447 -1.0163 -1.0163 -0.5414 -0.5414 -0.3072 -0.3072 -0.2943 -0.2943 0.0811 0.0811 0.1483 0.1483 1.3976 1.3976 1.4380 1.4380 1.6966 1.6966 1.8571 1.8571 3.1443 3.1443 3.1611 3.1611 4.4080 4.4080 4.4375 4.4375 5.7638 5.7638 6.4670 6.4670 9.1720 9.1720 10.4678 10.4678 11.2761 11.2761 11.3893 11.3893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680-0.2552 ( 5904 PWs) bands (ev): -17.4128 -17.4128 -17.3367 -17.3367 -16.2386 -16.2386 -16.0895 -16.0895 -14.6060 -14.6060 -14.5908 -14.5908 -13.8537 -13.8537 -13.8172 -13.8172 -7.2927 -7.2927 -7.0761 -7.0761 -4.5874 -4.5874 -4.4500 -4.4500 -3.6991 -3.6991 -3.6556 -3.6556 -2.3112 -2.3112 -2.2989 -2.2989 -1.3157 -1.3157 -1.1426 -1.1426 -0.7448 -0.7448 -0.7416 -0.7416 -0.3779 -0.3779 -0.1005 -0.1005 0.0646 0.0646 0.1006 0.1006 1.3900 1.3900 1.4466 1.4466 1.6527 1.6527 1.8352 1.8352 3.1101 3.1101 3.1579 3.1579 4.4067 4.4067 4.4372 4.4372 6.0190 6.0190 6.2442 6.2442 9.7266 9.7266 9.7464 9.7464 11.2849 11.2849 11.5407 11.5407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360-0.1516 ( 5910 PWs) bands (ev): -17.2128 -17.2128 -17.1822 -17.1822 -16.2625 -16.2625 -16.1208 -16.1208 -14.8440 -14.8440 -14.7434 -14.7434 -14.0031 -14.0031 -13.9757 -13.9757 -6.8423 -6.8423 -6.7023 -6.7023 -4.7802 -4.7802 -4.4899 -4.4899 -3.3744 -3.3744 -3.2688 -3.2688 -2.4559 -2.4559 -2.4012 -2.4012 -1.2666 -1.2666 -1.0537 -1.0537 -0.7112 -0.7112 -0.5217 -0.5217 -0.4410 -0.4410 -0.2611 -0.2611 -0.0302 -0.0302 0.3466 0.3466 1.1176 1.1176 1.1875 1.1875 1.6762 1.6762 1.6895 1.6895 2.3256 2.3256 2.5138 2.5138 4.0834 4.0834 4.1100 4.1100 6.7118 6.7118 7.5124 7.5124 9.9857 9.9857 10.3770 10.3770 10.6770 10.6770 10.8482 10.8482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360 0.0278 ( 5906 PWs) bands (ev): -17.3210 -17.3210 -17.0151 -17.0151 -16.4294 -16.4294 -16.0113 -16.0113 -14.8336 -14.8336 -14.7537 -14.7537 -14.0252 -14.0252 -13.9539 -13.9539 -7.0901 -7.0901 -6.3388 -6.3388 -5.0495 -5.0495 -4.3417 -4.3417 -3.4437 -3.4437 -3.1832 -3.1832 -2.4629 -2.4629 -2.4001 -2.4001 -1.3214 -1.3214 -0.8723 -0.8723 -0.8079 -0.8079 -0.6161 -0.6161 -0.3769 -0.3769 -0.3109 -0.3109 0.0375 0.0375 0.2946 0.2946 1.1444 1.1444 1.1949 1.1949 1.5885 1.5885 1.7593 1.7593 2.4092 2.4092 2.4415 2.4415 4.0899 4.0899 4.1136 4.1136 6.7412 6.7412 7.4998 7.4998 9.8038 9.8038 10.4938 10.4938 10.9720 10.9720 11.1359 11.1359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360-0.3311 ( 5906 PWs) bands (ev): -17.3295 -17.3295 -16.9720 -16.9720 -16.5216 -16.5216 -15.9374 -15.9374 -14.8925 -14.8925 -14.7084 -14.7084 -14.0130 -14.0130 -13.9689 -13.9689 -7.1435 -7.1435 -6.2070 -6.2070 -5.2247 -5.2247 -4.1248 -4.1248 -3.5974 -3.5974 -3.1816 -3.1816 -2.4713 -2.4713 -2.3612 -2.3612 -1.1305 -1.1305 -0.9970 -0.9970 -0.9164 -0.9164 -0.6084 -0.6084 -0.5481 -0.5481 -0.1691 -0.1691 0.1020 0.1020 0.2878 0.2878 1.1468 1.1468 1.1609 1.1609 1.6157 1.6157 1.8072 1.8072 2.3285 2.3285 2.4879 2.4879 4.0759 4.0759 4.1275 4.1275 7.0874 7.0874 7.1334 7.1334 9.9032 9.9032 10.3453 10.3453 10.7376 10.7376 10.8995 10.8995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5040 0.2274 ( 5902 PWs) bands (ev): -17.2119 -17.2119 -16.8155 -16.8155 -16.6179 -16.6179 -15.9294 -15.9294 -15.0814 -15.0814 -14.7898 -14.7898 -14.0647 -14.0647 -14.0170 -14.0170 -6.9205 -6.9205 -5.9017 -5.9017 -5.4706 -5.4706 -4.0898 -4.0898 -3.4836 -3.4836 -2.7769 -2.7769 -2.7335 -2.7335 -2.4027 -2.4027 -1.2720 -1.2720 -0.8264 -0.8264 -0.5750 -0.5750 -0.5440 -0.5440 -0.5172 -0.5172 -0.3536 -0.3536 0.0204 0.0204 0.5591 0.5591 0.8821 0.8821 1.0618 1.0618 1.4939 1.4939 1.8635 1.8635 1.8680 1.8680 1.9266 1.9266 3.9830 3.9830 4.0344 4.0344 7.4534 7.4534 8.2652 8.2652 9.7115 9.7115 9.9490 9.9490 10.5174 10.5174 10.9462 10.9462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5040 0.4069 ( 5926 PWs) bands (ev): -17.1562 -17.1562 -16.9957 -16.9957 -16.3784 -16.3784 -16.0764 -16.0764 -14.9920 -14.9920 -14.8509 -14.8509 -14.0512 -14.0512 -14.0275 -14.0275 -6.7562 -6.7562 -6.3242 -6.3242 -5.0187 -5.0187 -4.4471 -4.4471 -3.2141 -3.2141 -2.9066 -2.9066 -2.6422 -2.6422 -2.4760 -2.4760 -1.1824 -1.1824 -0.9230 -0.9230 -0.7223 -0.7223 -0.5871 -0.5871 -0.3439 -0.3439 -0.1817 -0.1817 -0.0129 -0.0129 0.3896 0.3896 0.9571 0.9571 1.0447 1.0447 1.5883 1.5883 1.7730 1.7730 1.8671 1.8671 1.9017 1.9017 3.9996 3.9996 4.0261 4.0261 7.6353 7.6353 8.0295 8.0295 9.9725 9.9725 10.0763 10.0763 10.6569 10.6569 10.8428 10.8428 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5884 PWs) bands (ev): -17.5369 -17.5369 -17.1405 -17.1405 -16.4742 -16.4742 -15.9405 -15.9405 -14.6083 -14.6083 -14.5622 -14.5622 -13.8873 -13.8873 -13.7776 -13.7776 -7.6149 -7.6149 -6.6374 -6.6374 -4.9769 -4.9769 -4.2268 -4.2268 -3.7700 -3.7700 -3.5547 -3.5547 -2.3492 -2.3492 -2.2440 -2.2440 -1.3293 -1.3293 -1.1542 -1.1542 -1.0680 -1.0680 -0.4214 -0.4214 -0.2415 -0.2415 -0.1389 -0.1389 -0.0971 -0.0971 0.1134 0.1134 1.4182 1.4182 1.4594 1.4594 1.7600 1.7600 1.7891 1.7891 3.1251 3.1251 3.1542 3.1542 4.4426 4.4426 4.4723 4.4723 5.6199 5.6199 6.5591 6.5591 9.1093 9.1093 10.6512 10.6512 11.3181 11.3181 11.5534 11.5534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1794 ( 5886 PWs) bands (ev): -17.4650 -17.4650 -17.2797 -17.2797 -16.3020 -16.3020 -16.0482 -16.0482 -14.5953 -14.5953 -14.5724 -14.5724 -13.8617 -13.8617 -13.8070 -13.8070 -7.4131 -7.4131 -6.9411 -6.9411 -4.7478 -4.7478 -4.3993 -4.3993 -3.6809 -3.6809 -3.5821 -3.5821 -2.3278 -2.3278 -2.2746 -2.2746 -1.2760 -1.2760 -1.1892 -1.1892 -1.0158 -1.0158 -0.5870 -0.5870 -0.2119 -0.2119 -0.0973 -0.0973 0.0169 0.0169 0.0447 0.0447 1.4317 1.4317 1.4547 1.4547 1.7363 1.7363 1.7520 1.7520 3.1164 3.1164 3.1295 3.1295 4.4498 4.4498 4.4639 4.4639 5.8757 5.8757 6.3469 6.3469 9.4157 9.4157 10.1360 10.1360 11.2703 11.2703 11.4412 11.4412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680-0.0758 ( 5904 PWs) bands (ev): -17.4268 -17.4268 -17.1390 -17.1390 -16.3789 -16.3789 -16.0069 -16.0069 -14.6578 -14.6578 -14.5989 -14.5989 -14.0344 -14.0344 -13.9026 -13.9026 -7.3010 -7.3010 -6.5595 -6.5595 -4.9576 -4.9576 -4.2638 -4.2638 -3.6390 -3.6390 -3.4513 -3.4513 -2.4632 -2.4632 -2.2252 -2.2252 -1.3121 -1.3121 -1.1889 -1.1889 -0.9329 -0.9329 -0.5184 -0.5184 -0.3478 -0.3478 -0.1578 -0.1578 0.0619 0.0619 0.1943 0.1943 1.2001 1.2001 1.5188 1.5188 1.5954 1.5954 1.8053 1.8053 2.8971 2.8971 3.0444 3.0444 4.0839 4.0839 4.1537 4.1537 5.9644 5.9644 6.9507 6.9507 9.4355 9.4355 10.6529 10.6529 11.1559 11.1559 11.3424 11.3424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680 0.1036 ( 5885 PWs) bands (ev): -17.4527 -17.4527 -17.0729 -17.0729 -16.4789 -16.4789 -15.9409 -15.9409 -14.6657 -14.6657 -14.5991 -14.5991 -14.0179 -14.0179 -13.9167 -13.9167 -7.3739 -7.3739 -6.4259 -6.4259 -5.0616 -5.0616 -4.1656 -4.1656 -3.6443 -3.6443 -3.5324 -3.5324 -2.4476 -2.4476 -2.2143 -2.2143 -1.3301 -1.3301 -1.1716 -1.1716 -0.9320 -0.9320 -0.5136 -0.5136 -0.3519 -0.3519 -0.0753 -0.0753 0.0286 0.0286 0.1264 0.1264 1.2047 1.2047 1.5128 1.5128 1.5936 1.5936 1.8296 1.8296 2.9089 2.9089 3.0317 3.0317 4.0838 4.0838 4.1531 4.1531 6.0833 6.0833 6.8431 6.8431 9.4258 9.4258 10.5717 10.5717 11.0715 11.0715 11.4538 11.4538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680-0.2552 ( 5895 PWs) bands (ev): -17.3420 -17.3420 -17.2659 -17.2659 -16.2448 -16.2448 -16.0987 -16.0987 -14.6602 -14.6602 -14.5987 -14.5987 -14.0058 -14.0058 -13.9312 -13.9312 -7.0920 -7.0920 -6.8565 -6.8565 -4.7256 -4.7256 -4.3875 -4.3875 -3.6546 -3.6546 -3.4665 -3.4665 -2.4577 -2.4577 -2.2267 -2.2267 -1.2959 -1.2959 -1.1080 -1.1080 -0.8920 -0.8920 -0.7499 -0.7499 -0.3064 -0.3064 -0.1016 -0.1016 0.0821 0.0821 0.1868 0.1868 1.2206 1.2206 1.5114 1.5114 1.5615 1.5615 1.8125 1.8125 2.8828 2.8828 3.0239 3.0239 4.0841 4.0841 4.1546 4.1546 6.2179 6.2179 6.7216 6.7216 9.9020 9.9020 9.9595 9.9595 11.0497 11.0497 11.3638 11.3638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360-0.1516 ( 5905 PWs) bands (ev): -17.1508 -17.1508 -17.1029 -17.1029 -16.2512 -16.2512 -16.1232 -16.1232 -14.8502 -14.8502 -14.7420 -14.7420 -14.1932 -14.1932 -14.1267 -14.1267 -6.7052 -6.7052 -6.4143 -6.4143 -4.7898 -4.7898 -4.4255 -4.4255 -3.3596 -3.3596 -3.2707 -3.2707 -2.6067 -2.6067 -2.3339 -2.3339 -1.2496 -1.2496 -1.0732 -1.0732 -0.6875 -0.6875 -0.5610 -0.5610 -0.3869 -0.3869 -0.0836 -0.0836 -0.0415 -0.0415 0.4022 0.4022 0.9372 0.9372 1.2693 1.2693 1.6112 1.6112 1.7215 1.7215 2.2439 2.2439 2.4841 2.4841 3.6278 3.6278 3.6981 3.6981 6.8494 6.8494 7.8618 7.8618 10.0694 10.0694 10.2543 10.2543 10.6898 10.6898 10.9057 10.9057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360 0.0278 ( 5903 PWs) bands (ev): -17.2512 -17.2512 -16.9345 -16.9345 -16.4382 -16.4382 -16.0011 -16.0011 -14.8420 -14.8420 -14.7473 -14.7473 -14.2181 -14.2181 -14.1075 -14.1075 -6.8774 -6.8774 -6.0825 -6.0825 -5.1421 -5.1421 -4.2432 -4.2432 -3.4237 -3.4237 -3.1669 -3.1669 -2.6140 -2.6140 -2.3426 -2.3426 -1.2993 -1.2993 -1.0117 -1.0117 -0.7106 -0.7106 -0.5945 -0.5945 -0.3208 -0.3208 -0.1034 -0.1034 -0.0367 -0.0367 0.3677 0.3677 0.9384 0.9384 1.2692 1.2692 1.5895 1.5895 1.7477 1.7477 2.2975 2.2975 2.4359 2.4359 3.6322 3.6322 3.6989 3.6989 6.8903 6.8903 7.8270 7.8270 10.0139 10.0139 10.2241 10.2241 10.9891 10.9891 11.1194 11.1194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360-0.3311 ( 5905 PWs) bands (ev): -17.2570 -17.2570 -16.8940 -16.8940 -16.5229 -16.5229 -15.9339 -15.9339 -14.8976 -14.8976 -14.7136 -14.7136 -14.2037 -14.2037 -14.1168 -14.1168 -6.9274 -6.9274 -5.9656 -5.9656 -5.2561 -5.2561 -4.0488 -4.0488 -3.5621 -3.5621 -3.2555 -3.2555 -2.5733 -2.5733 -2.3145 -2.3145 -1.1755 -1.1755 -1.0724 -1.0724 -0.8547 -0.8547 -0.5486 -0.5486 -0.3214 -0.3214 -0.1865 -0.1865 0.1738 0.1738 0.2602 0.2602 0.9810 0.9810 1.2471 1.2471 1.5786 1.5786 1.8048 1.8048 2.2653 2.2653 2.4251 2.4251 3.6263 3.6263 3.7080 3.7080 7.0197 7.0197 7.6634 7.6634 10.1091 10.1091 10.2457 10.2457 10.6745 10.6745 10.8878 10.8878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5040 0.2274 ( 5908 PWs) bands (ev): -17.1393 -17.1393 -16.7215 -16.7215 -16.6225 -16.6225 -15.9205 -15.9205 -15.0868 -15.0868 -14.7921 -14.7921 -14.2542 -14.2542 -14.1836 -14.1836 -6.7262 -6.7262 -5.5953 -5.5953 -5.4771 -5.4771 -3.9978 -3.9978 -3.5820 -3.5820 -2.8591 -2.8591 -2.7968 -2.7968 -2.4166 -2.4166 -1.1840 -1.1840 -0.9664 -0.9664 -0.5140 -0.5140 -0.4816 -0.4816 -0.3029 -0.3029 -0.2932 -0.2932 0.0241 0.0241 0.5226 0.5226 0.9061 0.9061 1.0605 1.0605 1.5001 1.5001 1.7507 1.7507 1.8420 1.8420 1.9369 1.9369 3.5112 3.5112 3.5807 3.5807 7.5890 7.5890 8.3928 8.3928 9.6954 9.6954 9.9800 9.9800 10.6697 10.6697 10.9725 10.9725 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5040 0.4069 ( 5914 PWs) bands (ev): -17.0851 -17.0851 -16.9270 -16.9270 -16.3603 -16.3603 -16.0650 -16.0650 -14.9941 -14.9941 -14.8517 -14.8517 -14.2368 -14.2368 -14.2017 -14.2017 -6.5562 -6.5562 -6.1122 -6.1122 -4.9557 -4.9557 -4.4036 -4.4036 -3.2385 -3.2385 -2.9475 -2.9475 -2.7122 -2.7122 -2.5168 -2.5168 -1.1030 -1.1030 -0.8986 -0.8986 -0.7942 -0.7942 -0.5778 -0.5778 -0.1886 -0.1886 -0.1240 -0.1240 0.0764 0.0764 0.3859 0.3859 0.9411 0.9411 1.0232 1.0232 1.5954 1.5954 1.7271 1.7271 1.8387 1.8387 1.8722 1.8722 3.5308 3.5308 3.5666 3.5666 7.7673 7.7673 8.1542 8.1542 9.9334 9.9334 10.0727 10.0727 10.8081 10.8081 10.9076 10.9076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5878 PWs) bands (ev): -17.3612 -17.3612 -16.9580 -16.9580 -16.5529 -16.5529 -15.9470 -15.9470 -14.8467 -14.8467 -14.6461 -14.6461 -14.0364 -14.0364 -13.9607 -13.9607 -7.1093 -7.1093 -6.2365 -6.2365 -5.3998 -5.3998 -4.1497 -4.1497 -3.5558 -3.5558 -3.0303 -3.0303 -2.4267 -2.4267 -2.3059 -2.3059 -1.4992 -1.4992 -1.0342 -1.0342 -0.8733 -0.8733 -0.4894 -0.4894 -0.3872 -0.3872 -0.2938 -0.2938 0.1717 0.1717 0.2312 0.2312 1.0489 1.0489 1.3148 1.3148 1.6504 1.6504 1.7483 1.7483 2.3901 2.3901 2.4067 2.4067 4.1370 4.1370 4.2213 4.2213 6.7103 6.7103 7.5078 7.5078 9.6877 9.6877 10.4047 10.4047 10.7800 10.7800 11.2507 11.2507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1794 ( 5891 PWs) bands (ev): -17.2945 -17.2945 -17.1150 -17.1150 -16.3533 -16.3533 -16.0742 -16.0742 -14.7868 -14.7868 -14.6884 -14.6884 -14.0176 -14.0176 -13.9798 -13.9798 -6.9570 -6.9570 -6.5620 -6.5620 -5.0282 -5.0282 -4.4773 -4.4773 -3.3268 -3.3268 -3.0862 -3.0862 -2.4334 -2.4334 -2.3621 -2.3621 -1.3484 -1.3484 -1.0689 -1.0689 -0.9244 -0.9244 -0.8370 -0.8370 -0.2446 -0.2446 -0.0471 -0.0471 0.1135 0.1135 0.1838 0.1838 1.1387 1.1387 1.2776 1.2776 1.6533 1.6533 1.7101 1.7101 2.3907 2.3907 2.4096 2.4096 4.1555 4.1555 4.1973 4.1973 6.8723 6.8723 7.2659 7.2659 9.9448 9.9448 10.5213 10.5213 10.5637 10.5637 10.8622 10.8622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680-0.0758 ( 5907 PWs) bands (ev): -17.2590 -17.2590 -16.9588 -16.9588 -16.4351 -16.4351 -16.0160 -16.0160 -14.7984 -14.7984 -14.6919 -14.6919 -14.2371 -14.2371 -14.1222 -14.1222 -6.8593 -6.8593 -6.0898 -6.0898 -5.2506 -5.2506 -4.3100 -4.3100 -3.2800 -3.2800 -3.1149 -3.1149 -2.6154 -2.6154 -2.2954 -2.2954 -1.4374 -1.4374 -1.0662 -1.0662 -0.7260 -0.7260 -0.6032 -0.6032 -0.4666 -0.4666 -0.0274 -0.0274 0.1551 0.1551 0.2985 0.2985 0.8938 0.8938 1.3562 1.3562 1.5768 1.5768 1.7818 1.7818 2.2844 2.2844 2.4084 2.4084 3.6785 3.6785 3.7726 3.7726 6.8557 6.8557 7.8531 7.8531 9.8777 9.8777 10.2036 10.2036 10.8302 10.8302 11.1674 11.1674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680 0.1036 ( 5904 PWs) bands (ev): -17.2749 -17.2749 -16.8981 -16.8981 -16.5328 -16.5328 -15.9448 -15.9448 -14.8591 -14.8591 -14.6578 -14.6578 -14.2145 -14.2145 -14.1362 -14.1362 -6.8587 -6.8587 -6.0660 -6.0660 -5.3387 -5.3387 -4.0737 -4.0737 -3.5612 -3.5612 -3.1225 -3.1225 -2.5176 -2.5176 -2.2837 -2.2837 -1.4323 -1.4323 -1.1255 -1.1255 -0.7445 -0.7445 -0.6170 -0.6170 -0.1749 -0.1749 -0.0617 -0.0617 0.0625 0.0625 0.2360 0.2360 0.9044 0.9044 1.3721 1.3721 1.5811 1.5811 1.7430 1.7430 2.2772 2.2772 2.4061 2.4061 3.6803 3.6803 3.7622 3.7622 6.9282 6.9282 7.7380 7.7380 9.9253 9.9253 10.2942 10.2942 10.8457 10.8457 11.0348 11.0348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680-0.2552 ( 5903 PWs) bands (ev): -17.1700 -17.1700 -17.1070 -17.1070 -16.2671 -16.2671 -16.1283 -16.1283 -14.8053 -14.8053 -14.6871 -14.6871 -14.2177 -14.2177 -14.1356 -14.1356 -6.7050 -6.7050 -6.4169 -6.4169 -4.8660 -4.8660 -4.4896 -4.4896 -3.3730 -3.3730 -3.1111 -3.1111 -2.5639 -2.5639 -2.3159 -2.3159 -1.2440 -1.2440 -1.1520 -1.1520 -0.9567 -0.9567 -0.6665 -0.6665 -0.2389 -0.2389 0.0172 0.0172 0.1199 0.1199 0.2641 0.2641 0.9825 0.9825 1.3184 1.3184 1.5683 1.5683 1.7537 1.7537 2.2705 2.2705 2.4158 2.4158 3.6931 3.6931 3.7517 3.7517 6.9689 6.9689 7.6425 7.6425 10.2295 10.2295 10.3492 10.3492 10.4777 10.4777 10.8114 10.8114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360-0.1516 ( 5922 PWs) bands (ev): -17.0023 -17.0023 -16.9258 -16.9258 -16.2207 -16.2207 -16.1332 -16.1332 -14.8949 -14.8949 -14.7326 -14.7326 -14.5531 -14.5531 -14.4382 -14.4382 -6.4651 -6.4651 -5.8245 -5.8245 -4.7646 -4.7646 -4.3589 -4.3589 -3.3156 -3.3156 -3.1984 -3.1984 -2.7275 -2.7275 -2.4487 -2.4487 -1.1831 -1.1831 -1.0091 -1.0091 -0.7643 -0.7643 -0.4127 -0.4127 -0.2641 -0.2641 0.0538 0.0538 0.2414 0.2414 0.4174 0.4174 0.7245 0.7245 1.1802 1.1802 1.5763 1.5763 1.7573 1.7573 1.9630 1.9630 2.3583 2.3583 2.6935 2.6935 2.9313 2.9313 7.3777 7.3777 8.6633 8.6633 9.4126 9.4126 10.4797 10.4797 10.7414 10.7414 11.1130 11.1130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360 0.0278 ( 5910 PWs) bands (ev): -17.0832 -17.0832 -16.7527 -16.7527 -16.4566 -16.4566 -15.9813 -15.9813 -14.8807 -14.8807 -14.7327 -14.7327 -14.5875 -14.5875 -14.4274 -14.4274 -6.4354 -6.4354 -5.6907 -5.6907 -5.1943 -5.1943 -4.0890 -4.0890 -3.2992 -3.2992 -3.1554 -3.1554 -2.7436 -2.7436 -2.4766 -2.4766 -1.2550 -1.2550 -1.0059 -1.0059 -0.5887 -0.5887 -0.5373 -0.5373 -0.1674 -0.1674 -0.0218 -0.0218 0.2281 0.2281 0.4480 0.4480 0.6562 0.6562 1.2021 1.2021 1.5994 1.5994 1.7530 1.7530 1.9766 1.9766 2.3366 2.3366 2.6784 2.6784 2.9286 2.9286 7.4185 7.4185 8.6346 8.6346 9.4438 9.4438 10.5084 10.5084 10.7124 10.7124 11.1851 11.1851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360-0.3311 ( 5908 PWs) bands (ev): -17.0756 -17.0756 -16.7520 -16.7520 -16.4954 -16.4954 -15.9252 -15.9252 -14.9641 -14.9641 -14.7311 -14.7311 -14.5225 -14.5225 -14.4345 -14.4345 -6.4940 -6.4940 -5.6965 -5.6965 -5.0637 -5.0637 -3.9187 -3.9187 -3.6025 -3.6025 -3.2704 -3.2704 -2.6725 -2.6725 -2.3901 -2.3901 -1.1744 -1.1744 -1.0279 -1.0279 -0.7862 -0.7862 -0.3859 -0.3859 -0.1908 -0.1908 0.0753 0.0753 0.2092 0.2092 0.3625 0.3625 0.7690 0.7690 1.1563 1.1563 1.5836 1.5836 1.7742 1.7742 1.9573 1.9573 2.3096 2.3096 2.6901 2.6901 2.9309 2.9309 7.4279 7.4279 8.5206 8.5206 9.5333 9.5333 10.5672 10.5672 10.7131 10.7131 11.0082 11.0082 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5040 0.2274 ( 5920 PWs) bands (ev): -16.9586 -16.9586 -16.6536 -16.6536 -16.4827 -16.4827 -15.8939 -15.8939 -15.1367 -15.1367 -14.7993 -14.7993 -14.6282 -14.6282 -14.5232 -14.5232 -6.4213 -6.4213 -5.3927 -5.3927 -4.8842 -4.8842 -3.8139 -3.8139 -3.7916 -3.7916 -3.0489 -3.0489 -2.9705 -2.9705 -2.4494 -2.4494 -0.9928 -0.9928 -0.9739 -0.9739 -0.5940 -0.5940 -0.4857 -0.4857 -0.0427 -0.0427 0.0863 0.0863 0.3071 0.3071 0.5044 0.5044 0.9068 0.9068 0.9234 0.9234 1.4752 1.4752 1.6323 1.6323 1.7248 1.7248 1.9565 1.9565 2.4710 2.4710 2.5918 2.5918 7.9339 7.9339 8.7257 8.7257 9.5643 9.5643 9.9544 9.9544 11.1316 11.1316 11.1767 11.1767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5040 0.4069 ( 5910 PWs) bands (ev): -16.9149 -16.9149 -16.7900 -16.7900 -16.2939 -16.2939 -16.0344 -16.0344 -15.0169 -15.0169 -14.8533 -14.8533 -14.6126 -14.6126 -14.5625 -14.5625 -6.2295 -6.2295 -5.7591 -5.7591 -4.6382 -4.6382 -4.2764 -4.2764 -3.2609 -3.2609 -3.0512 -3.0512 -2.9123 -2.9123 -2.6235 -2.6235 -0.9337 -0.9337 -0.8847 -0.8847 -0.7409 -0.7409 -0.6256 -0.6256 0.0725 0.0725 0.1525 0.1525 0.3183 0.3183 0.4172 0.4172 0.8900 0.8900 0.9238 0.9238 1.5592 1.5592 1.6426 1.6426 1.7433 1.7433 1.8595 1.8595 2.5019 2.5019 2.5654 2.5654 8.1064 8.1064 8.4785 8.4785 9.7780 9.7780 9.9658 9.9658 11.0974 11.0974 11.2765 11.2765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5894 PWs) bands (ev): -17.2442 -17.2442 -16.8454 -16.8454 -16.6199 -16.6199 -15.9516 -15.9516 -15.0108 -15.0108 -14.7019 -14.7019 -14.0789 -14.0789 -14.0322 -14.0322 -6.7907 -6.7907 -6.0461 -6.0461 -5.6683 -5.6683 -4.1181 -4.1181 -3.4177 -3.4177 -2.7017 -2.7017 -2.4762 -2.4762 -2.3665 -2.3665 -1.6052 -1.6052 -0.7656 -0.7656 -0.7312 -0.7312 -0.6443 -0.6443 -0.4676 -0.4676 -0.4384 -0.4384 0.2798 0.2798 0.5008 0.5008 0.7926 0.7926 1.2529 1.2529 1.6993 1.6993 1.7379 1.7379 1.8074 1.8074 1.8637 1.8637 4.0474 4.0474 4.1514 4.1514 7.5763 7.5763 8.1987 8.1987 9.2911 9.2911 10.4301 10.4301 10.5500 10.5500 10.8661 10.8661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1794 ( 5926 PWs) bands (ev): -17.1848 -17.1848 -17.0190 -17.0190 -16.3937 -16.3937 -16.0977 -16.0977 -14.9152 -14.9152 -14.7656 -14.7656 -14.0656 -14.0656 -14.0425 -14.0425 -6.6932 -6.6932 -6.3979 -6.3979 -5.1773 -5.1773 -4.5230 -4.5230 -3.1071 -3.1071 -2.6969 -2.6969 -2.5980 -2.5980 -2.4158 -2.4158 -1.4756 -1.4756 -1.0857 -1.0857 -0.7822 -0.7822 -0.7559 -0.7559 -0.2480 -0.2480 -0.0784 -0.0784 0.1392 0.1392 0.3278 0.3278 0.9450 0.9450 1.1651 1.1651 1.7324 1.7324 1.7444 1.7444 1.8382 1.8382 1.8667 1.8667 4.0691 4.0691 4.1207 4.1207 7.6344 7.6344 7.8997 7.8997 9.6701 9.6701 10.2670 10.2670 10.5680 10.5680 10.9201 10.9201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680-0.0758 ( 5908 PWs) bands (ev): -17.1510 -17.1510 -16.8498 -16.8498 -16.4789 -16.4789 -16.0294 -16.0294 -14.9218 -14.9218 -14.7629 -14.7629 -14.2738 -14.2738 -14.2232 -14.2232 -6.6104 -6.6104 -5.8466 -5.8466 -5.4234 -5.4234 -4.3658 -4.3658 -3.0491 -3.0491 -2.8107 -2.8107 -2.7303 -2.7303 -2.4433 -2.4433 -1.5226 -1.5226 -0.7771 -0.7771 -0.7174 -0.7174 -0.6804 -0.6804 -0.3056 -0.3056 -0.2222 -0.2222 0.2589 0.2589 0.4000 0.4000 0.8308 0.8308 1.1922 1.1922 1.7151 1.7151 1.7258 1.7258 1.8215 1.8215 1.8333 1.8333 3.5659 3.5659 3.6736 3.6736 7.7689 7.7689 8.1888 8.1888 9.4483 9.4483 10.3979 10.3979 10.5327 10.5327 11.0442 11.0442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680 0.1036 ( 5918 PWs) bands (ev): -17.1525 -17.1525 -16.8146 -16.8146 -16.5617 -16.5617 -15.9482 -15.9482 -15.0190 -15.0190 -14.7024 -14.7024 -14.2493 -14.2493 -14.2432 -14.2432 -6.4710 -6.4710 -6.1020 -6.1020 -5.3915 -5.3915 -4.0347 -4.0347 -3.5469 -3.5469 -2.7603 -2.7603 -2.5785 -2.5785 -2.4094 -2.4094 -1.4823 -1.4823 -0.8775 -0.8775 -0.8144 -0.8144 -0.5716 -0.5716 -0.1921 -0.1921 -0.1076 -0.1076 0.0910 0.0910 0.5076 0.5076 0.7917 0.7917 1.2006 1.2006 1.6747 1.6747 1.6877 1.6877 1.7783 1.7783 1.8677 1.8677 3.5745 3.5745 3.6528 3.6528 7.6847 7.6847 8.2964 8.2964 9.4088 9.4088 10.3885 10.3885 10.6011 10.6011 11.0918 11.0918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1680-0.2552 ( 5910 PWs) bands (ev): -17.0438 -17.0438 -17.0324 -17.0324 -16.2844 -16.2844 -16.1555 -16.1555 -14.9164 -14.9164 -14.7680 -14.7680 -14.2666 -14.2666 -14.2224 -14.2224 -6.5107 -6.5107 -6.2011 -6.2011 -4.8760 -4.8760 -4.6313 -4.6313 -3.2202 -3.2202 -2.7727 -2.7727 -2.5743 -2.5743 -2.5230 -2.5230 -1.2782 -1.2782 -1.2093 -1.2093 -0.8339 -0.8339 -0.4912 -0.4912 -0.2676 -0.2676 0.0935 0.0935 0.1503 0.1503 0.3015 0.3015 0.9934 0.9934 1.0288 1.0288 1.6901 1.6901 1.7221 1.7221 1.7921 1.7921 1.9039 1.9039 3.5995 3.5995 3.6282 3.6282 7.7927 7.7927 7.9749 7.9749 9.9333 9.9333 9.9701 9.9701 10.7812 10.7812 10.8961 10.8961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360-0.1516 ( 5922 PWs) bands (ev): -16.9122 -16.9122 -16.8230 -16.8230 -16.1905 -16.1905 -16.1494 -16.1494 -14.9632 -14.9632 -14.7673 -14.7673 -14.6532 -14.6532 -14.6090 -14.6090 -6.3732 -6.3732 -5.4881 -5.4881 -4.7283 -4.7283 -4.4079 -4.4079 -3.2556 -3.2556 -3.0524 -3.0524 -2.7899 -2.7899 -2.6073 -2.6073 -1.1755 -1.1755 -0.8787 -0.8787 -0.6587 -0.6587 -0.6059 -0.6059 0.1323 0.1323 0.1636 0.1636 0.2998 0.2998 0.3302 0.3302 0.8485 0.8485 0.9711 0.9711 1.5526 1.5526 1.6752 1.6752 1.7799 1.7799 1.8968 1.8968 2.4877 2.4877 2.6358 2.6358 8.1719 8.1719 8.3503 8.3503 9.7352 9.7352 9.9515 9.9515 10.9487 10.9487 11.5389 11.5390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360 0.0278 ( 5904 PWs) bands (ev): -16.9717 -16.9717 -16.6744 -16.6744 -16.4415 -16.4415 -15.9750 -15.9750 -14.9579 -14.9579 -14.7678 -14.7678 -14.6507 -14.6507 -14.6310 -14.6310 -6.1413 -6.1413 -5.7829 -5.7829 -4.9547 -4.9547 -4.1026 -4.1026 -3.1857 -3.1857 -3.0342 -3.0342 -2.7925 -2.7925 -2.6930 -2.6930 -1.2575 -1.2575 -0.8093 -0.8093 -0.6548 -0.6548 -0.4417 -0.4417 -0.1632 -0.1632 0.2154 0.2154 0.2894 0.2894 0.4300 0.4300 0.7923 0.7923 1.0508 1.0508 1.6183 1.6183 1.6334 1.6334 1.7836 1.7836 1.8281 1.8281 2.4915 2.4915 2.6122 2.6122 8.0855 8.0855 8.6296 8.6296 9.3895 9.3895 10.1995 10.1995 10.8417 10.8417 11.3027 11.3027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3360-0.3311 ( 5910 PWs) bands (ev): -16.9351 -16.9351 -16.7557 -16.7557 -16.4128 -16.4128 -15.9199 -15.9199 -15.0912 -15.0912 -14.7083 -14.7083 -14.6433 -14.6433 -14.6015 -14.6015 -6.2513 -6.2513 -5.7527 -5.7527 -4.7170 -4.7170 -3.9368 -3.9368 -3.7510 -3.7510 -2.9453 -2.9453 -2.9100 -2.9100 -2.4493 -2.4493 -1.1439 -1.1439 -0.8999 -0.8999 -0.7581 -0.7581 -0.4371 -0.4371 -0.0631 -0.0631 0.2147 0.2147 0.3641 0.3641 0.4832 0.4832 0.8091 0.8091 0.9286 0.9286 1.5627 1.5627 1.6466 1.6466 1.7477 1.7477 1.8905 1.8905 2.5353 2.5353 2.5601 2.5601 7.9695 7.9695 8.6608 8.6608 9.4995 9.4995 10.0636 10.0636 11.1372 11.1372 11.3807 11.3807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5040 0.2274 ( 5920 PWs) bands (ev): -16.8011 -16.8011 -16.7276 -16.7276 -16.3128 -16.3128 -15.8725 -15.8725 -15.2337 -15.2337 -14.8134 -14.8134 -14.7867 -14.7867 -14.6937 -14.6937 -6.3284 -6.3284 -5.2804 -5.2804 -4.2661 -4.2661 -4.1419 -4.1419 -3.6559 -3.6559 -3.1873 -3.1873 -3.0959 -3.0959 -2.4604 -2.4604 -0.8616 -0.8616 -0.7896 -0.7896 -0.7760 -0.7760 -0.6196 -0.6196 0.3319 0.3319 0.4091 0.4091 0.4658 0.4658 0.5202 0.5202 0.9374 0.9374 0.9444 0.9444 1.2256 1.2256 1.4948 1.4948 1.6931 1.6931 1.7605 1.7605 2.0232 2.0232 2.0294 2.0294 8.1619 8.1619 8.9586 8.9586 9.4484 9.4484 9.8723 9.8723 11.4483 11.4484 11.8394 11.8394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5040 0.4069 ( 5908 PWs) bands (ev): -16.7885 -16.7885 -16.7536 -16.7536 -16.2205 -16.2205 -16.0144 -16.0144 -15.0717 -15.0717 -14.8536 -14.8536 -14.7841 -14.7841 -14.7577 -14.7577 -6.1198 -6.1198 -5.6173 -5.6173 -4.2711 -4.2711 -4.2350 -4.2350 -3.2582 -3.2582 -3.1459 -3.1459 -3.0694 -3.0694 -2.6787 -2.6787 -0.8587 -0.8587 -0.8298 -0.8298 -0.7162 -0.7162 -0.6460 -0.6460 0.2165 0.2165 0.2729 0.2729 0.5804 0.5804 0.6344 0.6344 0.9382 0.9382 0.9441 0.9441 1.3088 1.3088 1.4705 1.4705 1.6971 1.6971 1.7230 1.7230 2.0091 2.0091 2.0172 2.0172 8.3339 8.3339 8.6994 8.6994 9.6612 9.6612 9.8481 9.8481 11.3499 11.3499 11.4989 11.4989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 4.9298 ev ! total energy = -305.50691801 Ry Harris-Foulkes estimate = -305.50691802 Ry estimated scf accuracy < 9.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -180.61085600 Ry hartree contribution = 124.86671923 Ry xc contribution = -86.57651601 Ry ewald contribution = -163.18626523 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file SiO2.save init_run : 3.49s CPU 3.63s WALL ( 1 calls) electrons : 167.00s CPU 168.99s WALL ( 1 calls) Called by init_run: wfcinit : 2.82s CPU 2.89s WALL ( 1 calls) potinit : 0.06s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 143.63s CPU 145.31s WALL ( 18 calls) sum_band : 21.60s CPU 21.86s WALL ( 18 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 19 calls) v_h : 0.01s CPU 0.01s WALL ( 19 calls) v_xc : 0.08s CPU 0.09s WALL ( 19 calls) newd : 1.60s CPU 1.65s WALL ( 19 calls) mix_rho : 0.08s CPU 0.08s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.53s CPU 0.58s WALL ( 1480 calls) cegterg : 136.94s CPU 138.37s WALL ( 720 calls) Called by sum_band: sum_band:bec : 3.95s CPU 3.94s WALL ( 720 calls) addusdens : 1.06s CPU 1.07s WALL ( 18 calls) Called by *egterg: h_psi : 86.72s CPU 87.82s WALL ( 2844 calls) s_psi : 8.08s CPU 7.99s WALL ( 2844 calls) g_psi : 0.27s CPU 0.20s WALL ( 2084 calls) cdiaghg : 28.84s CPU 29.09s WALL ( 2804 calls) cegterg:over : 5.63s CPU 5.67s WALL ( 2084 calls) cegterg:upda : 4.08s CPU 4.29s WALL ( 2084 calls) cegterg:last : 1.54s CPU 1.52s WALL ( 728 calls) cdiaghg:chol : 1.71s CPU 1.72s WALL ( 2804 calls) cdiaghg:inve : 1.01s CPU 1.13s WALL ( 2804 calls) cdiaghg:para : 2.04s CPU 2.07s WALL ( 5608 calls) Called by h_psi: h_psi:vloc : 70.13s CPU 71.19s WALL ( 2844 calls) h_psi:vnl : 16.28s CPU 16.31s WALL ( 2844 calls) add_vuspsi : 8.54s CPU 8.52s WALL ( 2844 calls) General routines calbec : 10.50s CPU 10.57s WALL ( 3564 calls) fft : 0.18s CPU 0.19s WALL ( 573 calls) ffts : 0.04s CPU 0.03s WALL ( 148 calls) fftw : 77.07s CPU 78.37s WALL ( 718872 calls) interpolate : 0.08s CPU 0.09s WALL ( 148 calls) Parallel routines fft_scatter : 24.34s CPU 25.42s WALL ( 719593 calls) PWSCF : 2m54.64s CPU 2m58.41s WALL This run was terminated on: 20:58:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=