Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 9: 4 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 28 8 2824 1242 199 Max 50 29 9 2830 1260 207 Sum 1773 1035 305 101769 45041 7285 bravais-lattice index = 14 lattice parameter (alat) = 8.9129 a.u. unit-cell volume = 1033.5520 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 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)= 8.912877 celldm(2)= 1.000000 celldm(3)= 1.815544 celldm(4)= 0.316308 celldm(5)= 0.316308 celldm(6)= 0.504335 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.504335 0.863508 0.000000 ) a(3) = ( 0.574271 0.329639 1.690489 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.584054 -0.225819 ) b(2) = ( 0.000000 1.158067 -0.225819 ) b(3) = ( 0.000000 0.000000 0.591545 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) H 1.00 1.00790 H( 1.00) O 6.00 15.99940 O( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 56 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 0.1971816), wk = 0.0185185 k( 3) = ( 0.0000000 0.1930112 -0.0376365), wk = 0.0185185 k( 4) = ( 0.0000000 0.1930112 0.1595452), wk = 0.0185185 k( 5) = ( 0.0000000 0.1930112 -0.2348181), wk = 0.0185185 k( 6) = ( 0.0000000 0.3860223 -0.0752729), wk = 0.0185185 k( 7) = ( 0.0000000 0.3860223 0.1219087), wk = 0.0185185 k( 8) = ( 0.0000000 0.3860223 -0.2724546), wk = 0.0185185 k( 9) = ( 0.0000000 -0.5790335 0.1129094), wk = 0.0092593 k( 10) = ( 0.0000000 -0.5790335 0.3100910), wk = 0.0185185 k( 11) = ( 0.1666667 -0.0973423 -0.0376365), wk = 0.0185185 k( 12) = ( 0.1666667 -0.0973423 0.1595452), wk = 0.0185185 k( 13) = ( 0.1666667 -0.0973423 -0.2348181), wk = 0.0185185 k( 14) = ( 0.1666667 0.0956688 -0.0752729), wk = 0.0185185 k( 15) = ( 0.1666667 0.0956688 0.1219087), wk = 0.0185185 k( 16) = ( 0.1666667 0.0956688 -0.2724546), wk = 0.0185185 k( 17) = ( 0.1666667 0.2886800 -0.1129094), wk = 0.0185185 k( 18) = ( 0.1666667 0.2886800 0.0842723), wk = 0.0185185 k( 19) = ( 0.1666667 0.2886800 -0.3100910), wk = 0.0185185 k( 20) = ( 0.1666667 -0.6763758 0.0752729), wk = 0.0185185 k( 21) = ( 0.1666667 -0.6763758 0.2724546), wk = 0.0185185 k( 22) = ( 0.1666667 -0.6763758 -0.1219087), wk = 0.0185185 k( 23) = ( 0.1666667 -0.4833647 0.0376365), wk = 0.0185185 k( 24) = ( 0.1666667 -0.4833647 0.2348181), wk = 0.0185185 k( 25) = ( 0.1666667 -0.4833647 -0.1595452), wk = 0.0185185 k( 26) = ( 0.1666667 -0.2903535 -0.0000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.2903535 0.1971816), wk = 0.0185185 k( 28) = ( 0.1666667 -0.2903535 -0.1971816), wk = 0.0185185 k( 29) = ( 0.3333333 -0.1946847 -0.0752729), wk = 0.0185185 k( 30) = ( 0.3333333 -0.1946847 0.1219087), wk = 0.0185185 k( 31) = ( 0.3333333 -0.1946847 -0.2724546), wk = 0.0185185 k( 32) = ( 0.3333333 -0.0016735 -0.1129094), wk = 0.0185185 k( 33) = ( 0.3333333 -0.0016735 0.0842723), wk = 0.0185185 k( 34) = ( 0.3333333 -0.0016735 -0.3100910), wk = 0.0185185 k( 35) = ( 0.3333333 0.1913377 -0.1505458), wk = 0.0185185 k( 36) = ( 0.3333333 0.1913377 0.0466358), wk = 0.0185185 k( 37) = ( 0.3333333 0.1913377 -0.3477275), wk = 0.0185185 k( 38) = ( 0.3333333 -0.7737181 0.0376365), wk = 0.0185185 k( 39) = ( 0.3333333 -0.7737181 0.2348181), wk = 0.0185185 k( 40) = ( 0.3333333 -0.7737181 -0.1595452), wk = 0.0185185 k( 41) = ( 0.3333333 -0.5807070 -0.0000000), wk = 0.0185185 k( 42) = ( 0.3333333 -0.5807070 0.1971816), wk = 0.0185185 k( 43) = ( 0.3333333 -0.5807070 -0.1971816), wk = 0.0185185 k( 44) = ( 0.3333333 -0.3876958 -0.0376365), wk = 0.0185185 k( 45) = ( 0.3333333 -0.3876958 0.1595452), wk = 0.0185185 k( 46) = ( 0.3333333 -0.3876958 -0.2348181), wk = 0.0185185 k( 47) = ( -0.5000000 0.2920270 0.1129094), wk = 0.0092593 k( 48) = ( -0.5000000 0.2920270 0.3100910), wk = 0.0185185 k( 49) = ( -0.5000000 0.4850382 0.0752729), wk = 0.0185185 k( 50) = ( -0.5000000 0.4850382 0.2724546), wk = 0.0185185 k( 51) = ( -0.5000000 0.4850382 -0.1219087), wk = 0.0185185 k( 52) = ( -0.5000000 0.6780493 0.0376365), wk = 0.0185185 k( 53) = ( -0.5000000 0.6780493 0.2348181), wk = 0.0185185 k( 54) = ( -0.5000000 0.6780493 -0.1595452), wk = 0.0185185 k( 55) = ( -0.5000000 -0.2870065 0.2258188), wk = 0.0092593 k( 56) = ( -0.5000000 -0.2870065 0.4230004), 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 = 0.0185185 k( 13) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0185185 k( 14) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 15) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 16) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0185185 k( 17) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0185185 k( 19) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0185185 k( 20) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0185185 k( 21) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0185185 k( 22) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0185185 k( 23) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0185185 k( 25) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0185185 k( 26) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 27) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 28) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0185185 k( 29) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0185185 k( 31) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0185185 k( 32) = ( 0.3333333 0.1666667 -0.0000000), wk = 0.0185185 k( 33) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0185185 k( 34) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0185185 k( 35) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 36) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 37) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0185185 k( 38) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0185185 k( 39) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0185185 k( 40) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0185185 k( 41) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 42) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 43) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0185185 k( 44) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0185185 k( 45) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0185185 k( 46) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0185185 k( 47) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 48) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0185185 k( 49) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0185185 k( 50) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0185185 k( 51) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0185185 k( 52) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0185185 k( 53) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0185185 k( 54) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0185185 k( 55) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 56) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 101769 G-vectors FFT dimensions: ( 54, 54, 96) Smooth grid: 45041 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 338, 76) NL pseudopotentials 0.48 Mb ( 169, 188) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2825) G-vector shells 0.02 Mb ( 2804) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.57 Mb ( 338, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.44 Mb ( 188, 2, 76) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 63.99989, renormalised to 64.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 53.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 20.5 secs total energy = -302.50804576 Ry Harris-Foulkes estimate = -305.18848162 Ry estimated scf accuracy < 3.74671310 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-03, avg # of iterations = 3.4 total cpu time spent up to now is 34.0 secs total energy = -303.32739522 Ry Harris-Foulkes estimate = -304.93531402 Ry estimated scf accuracy < 3.17121436 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-03, avg # of iterations = 2.6 total cpu time spent up to now is 42.3 secs total energy = -303.66579203 Ry Harris-Foulkes estimate = -303.74928419 Ry estimated scf accuracy < 0.17711744 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-04, avg # of iterations = 4.1 total cpu time spent up to now is 58.4 secs total energy = -303.99973111 Ry Harris-Foulkes estimate = -304.12695586 Ry estimated scf accuracy < 0.29034973 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-04, avg # of iterations = 2.9 total cpu time spent up to now is 67.0 secs total energy = -304.00825637 Ry Harris-Foulkes estimate = -304.02614911 Ry estimated scf accuracy < 0.03406867 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-05, avg # of iterations = 4.5 total cpu time spent up to now is 83.6 secs total energy = -304.03811686 Ry Harris-Foulkes estimate = -304.04569709 Ry estimated scf accuracy < 0.02032496 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-05, avg # of iterations = 1.0 total cpu time spent up to now is 90.7 secs total energy = -304.03649960 Ry Harris-Foulkes estimate = -304.03924955 Ry estimated scf accuracy < 0.00494157 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-06, avg # of iterations = 3.8 total cpu time spent up to now is 104.6 secs total energy = -304.04004636 Ry Harris-Foulkes estimate = -304.04070314 Ry estimated scf accuracy < 0.00269176 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-06, avg # of iterations = 1.1 total cpu time spent up to now is 111.8 secs total energy = -304.03962927 Ry Harris-Foulkes estimate = -304.04010737 Ry estimated scf accuracy < 0.00125021 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 2.9 total cpu time spent up to now is 122.0 secs total energy = -304.03993868 Ry Harris-Foulkes estimate = -304.03993832 Ry estimated scf accuracy < 0.00000263 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-09, avg # of iterations = 4.9 total cpu time spent up to now is 138.3 secs total energy = -304.03995134 Ry Harris-Foulkes estimate = -304.03995248 Ry estimated scf accuracy < 0.00000188 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-09, avg # of iterations = 3.9 total cpu time spent up to now is 151.8 secs total energy = -304.03995245 Ry Harris-Foulkes estimate = -304.03995252 Ry estimated scf accuracy < 0.00000201 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-09, avg # of iterations = 1.0 total cpu time spent up to now is 158.9 secs total energy = -304.03995182 Ry Harris-Foulkes estimate = -304.03995246 Ry estimated scf accuracy < 0.00000188 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-09, avg # of iterations = 1.0 total cpu time spent up to now is 166.0 secs total energy = -304.03995180 Ry Harris-Foulkes estimate = -304.03995192 Ry estimated scf accuracy < 0.00000053 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-10, avg # of iterations = 3.8 total cpu time spent up to now is 178.0 secs total energy = -304.03995194 Ry Harris-Foulkes estimate = -304.03995194 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-11, avg # of iterations = 2.7 total cpu time spent up to now is 187.1 secs total energy = -304.03995193 Ry Harris-Foulkes estimate = -304.03995194 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-11, avg # of iterations = 3.6 total cpu time spent up to now is 199.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5625 PWs) bands (ev): -24.0601 -24.0601 -23.9688 -23.9688 -22.2496 -22.2496 -22.1246 -22.1246 -19.9345 -19.9345 -19.9331 -19.9331 -18.2339 -18.2339 -18.2149 -18.2149 -11.9176 -11.9176 -11.7578 -11.7578 -9.9795 -9.9795 -9.8700 -9.8700 -5.3980 -5.3980 -5.2291 -5.2291 -5.2057 -5.2057 -5.0341 -5.0341 -4.6317 -4.6317 -4.2126 -4.2126 -2.9976 -2.9976 -2.9699 -2.9699 -2.8004 -2.8004 -2.5344 -2.5344 -2.4936 -2.4936 -1.7202 -1.7202 -1.5309 -1.5309 -1.4668 -1.4668 -0.6839 -0.6839 -0.5829 -0.5829 -0.4767 -0.4767 -0.3562 -0.3562 -0.1940 -0.1940 -0.0488 -0.0488 6.9925 6.9925 8.8906 8.8906 9.0771 9.0771 9.3404 9.3404 9.5617 9.5617 9.9032 9.9032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1972 ( 5629 PWs) bands (ev): -24.0384 -24.0384 -23.9928 -23.9928 -22.2172 -22.2172 -22.1548 -22.1548 -19.9341 -19.9341 -19.9334 -19.9334 -18.2292 -18.2292 -18.2197 -18.2197 -11.8785 -11.8785 -11.7986 -11.7986 -9.9517 -9.9517 -9.8970 -9.8970 -5.3574 -5.3574 -5.2729 -5.2729 -5.1651 -5.1651 -5.0795 -5.0795 -4.5662 -4.5662 -4.3722 -4.3722 -2.9276 -2.9276 -2.8471 -2.8471 -2.7651 -2.7651 -2.5717 -2.5717 -2.3453 -2.3453 -1.9414 -1.9414 -1.5241 -1.5241 -1.4924 -1.4924 -0.6770 -0.6770 -0.6278 -0.6278 -0.4426 -0.4426 -0.3795 -0.3795 -0.1579 -0.1579 -0.0847 -0.0847 7.4108 7.4108 8.3845 8.3845 9.0482 9.0482 9.3726 9.3726 9.4876 9.4876 9.7192 9.7192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1930-0.0376 ( 5633 PWs) bands (ev): -24.0403 -24.0403 -23.9609 -23.9609 -22.2441 -22.2441 -22.1328 -22.1328 -19.9802 -19.9802 -19.9466 -19.9466 -18.2407 -18.2407 -18.2268 -18.2268 -11.8522 -11.8522 -11.7136 -11.7136 -9.9633 -9.9633 -9.8639 -9.8639 -5.4378 -5.4378 -5.3223 -5.3223 -5.1709 -5.1709 -5.0393 -5.0393 -4.5800 -4.5800 -4.2617 -4.2617 -2.9903 -2.9903 -2.8940 -2.8940 -2.7438 -2.7438 -2.6283 -2.6283 -2.5654 -2.5654 -1.7327 -1.7327 -1.5895 -1.5895 -1.5134 -1.5134 -0.6591 -0.6591 -0.5535 -0.5535 -0.4600 -0.4600 -0.3725 -0.3725 -0.1470 -0.1470 -0.0139 -0.0139 7.3704 7.3704 9.0302 9.0302 9.0787 9.0787 9.3797 9.3797 9.5982 9.5982 9.8457 9.8457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1930 0.1595 ( 5633 PWs) bands (ev): -24.0231 -24.0231 -23.9797 -23.9797 -22.2164 -22.2164 -22.1592 -22.1592 -19.9704 -19.9704 -19.9560 -19.9560 -18.2417 -18.2417 -18.2259 -18.2259 -11.8212 -11.8212 -11.7467 -11.7467 -9.9407 -9.9407 -9.8852 -9.8852 -5.4356 -5.4356 -5.3255 -5.3255 -5.1427 -5.1427 -5.0809 -5.0809 -4.5159 -4.5159 -4.3380 -4.3380 -3.0034 -3.0034 -2.8901 -2.8901 -2.8031 -2.8031 -2.5681 -2.5681 -2.3382 -2.3382 -1.9461 -1.9461 -1.5956 -1.5956 -1.4999 -1.4999 -0.6345 -0.6345 -0.6044 -0.6044 -0.4503 -0.4503 -0.3468 -0.3468 -0.1493 -0.1493 -0.0195 -0.0195 7.5927 7.5927 8.6666 8.6666 9.1379 9.1379 9.4880 9.4880 9.5732 9.5732 9.6638 9.6638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1930-0.2348 ( 5617 PWs) bands (ev): -24.0194 -24.0194 -23.9836 -23.9836 -22.2147 -22.2147 -22.1606 -22.1606 -19.9729 -19.9729 -19.9536 -19.9536 -18.2348 -18.2348 -18.2328 -18.2328 -11.8162 -11.8162 -11.7518 -11.7518 -9.9348 -9.9348 -9.8908 -9.8908 -5.3893 -5.3893 -5.3767 -5.3767 -5.1590 -5.1590 -5.0572 -5.0572 -4.5158 -4.5158 -4.3509 -4.3509 -2.9882 -2.9882 -2.8915 -2.8915 -2.7360 -2.7360 -2.6193 -2.6193 -2.3558 -2.3558 -1.9533 -1.9533 -1.5592 -1.5592 -1.5296 -1.5296 -0.6671 -0.6671 -0.5926 -0.5926 -0.4136 -0.4136 -0.3774 -0.3774 -0.0973 -0.0973 -0.0611 -0.0611 7.8351 7.8351 8.3585 8.3585 9.2419 9.2419 9.4058 9.4058 9.4654 9.4654 9.7283 9.7283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3860-0.0753 ( 5621 PWs) bands (ev): -23.9954 -23.9954 -23.9493 -23.9493 -22.2302 -22.2302 -22.1526 -22.1526 -20.0553 -20.0553 -19.9905 -19.9905 -18.2536 -18.2536 -18.2491 -18.2491 -11.7250 -11.7250 -11.6268 -11.6268 -9.9251 -9.9251 -9.8513 -9.8513 -5.4981 -5.4981 -5.4241 -5.4241 -5.2081 -5.2081 -4.9793 -4.9793 -4.5399 -4.5399 -4.2948 -4.2948 -3.0687 -3.0687 -2.8621 -2.8621 -2.8099 -2.8099 -2.6754 -2.6754 -2.5758 -2.5758 -1.7662 -1.7662 -1.6861 -1.6861 -1.5631 -1.5631 -0.6265 -0.6265 -0.5212 -0.5212 -0.4380 -0.4380 -0.3821 -0.3821 -0.0300 -0.0300 0.0824 0.0824 8.2446 8.2446 9.0329 9.0329 9.2677 9.2677 9.4645 9.4645 9.6511 9.6511 9.8337 9.8337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3860 0.1219 ( 5621 PWs) bands (ev): -23.9866 -23.9866 -23.9585 -23.9585 -22.2112 -22.2112 -22.1719 -22.1719 -20.0370 -20.0370 -20.0080 -20.0080 -18.2576 -18.2576 -18.2451 -18.2451 -11.7013 -11.7013 -11.6532 -11.6532 -9.9074 -9.9074 -9.8665 -9.8665 -5.5013 -5.5013 -5.4071 -5.4071 -5.1298 -5.1298 -5.0996 -5.0996 -4.4198 -4.4198 -4.3899 -4.3899 -3.0629 -3.0629 -2.9422 -2.9422 -2.8451 -2.8451 -2.7215 -2.7215 -2.2765 -2.2765 -1.9434 -1.9434 -1.6575 -1.6575 -1.5555 -1.5555 -0.5974 -0.5974 -0.5339 -0.5339 -0.4970 -0.4970 -0.3405 -0.3405 -0.0381 -0.0381 0.0877 0.0877 8.3126 8.3126 8.8634 8.8634 9.4280 9.4280 9.5287 9.5287 9.6577 9.6577 9.7598 9.7598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3860-0.2725 ( 5620 PWs) bands (ev): -23.9816 -23.9816 -23.9636 -23.9636 -22.2108 -22.2108 -22.1721 -22.1721 -20.0409 -20.0409 -20.0041 -20.0041 -18.2554 -18.2554 -18.2473 -18.2473 -11.7031 -11.7031 -11.6517 -11.6517 -9.9043 -9.9043 -9.8693 -9.8693 -5.4773 -5.4773 -5.4491 -5.4491 -5.1997 -5.1997 -5.0007 -5.0007 -4.5136 -4.5136 -4.2579 -4.2579 -3.1129 -3.1129 -2.9599 -2.9599 -2.9278 -2.9278 -2.6433 -2.6433 -2.2765 -2.2765 -1.9371 -1.9371 -1.6458 -1.6458 -1.5659 -1.5659 -0.6219 -0.6219 -0.5352 -0.5352 -0.4629 -0.4629 -0.3340 -0.3340 -0.0096 -0.0096 0.0662 0.0662 8.4959 8.4959 8.6435 8.6435 9.3974 9.3974 9.5122 9.5122 9.6555 9.6555 9.7325 9.7325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5790 0.1129 ( 5628 PWs) bands (ev): -23.9582 -23.9582 -23.9576 -23.9576 -22.2198 -22.2198 -22.1663 -22.1663 -20.0921 -20.0921 -20.0136 -20.0136 -18.2605 -18.2605 -18.2587 -18.2587 -11.6640 -11.6640 -11.5837 -11.5837 -9.9016 -9.9016 -9.8463 -9.8463 -5.5186 -5.5186 -5.4632 -5.4632 -5.2345 -5.2345 -4.9276 -4.9276 -4.5545 -4.5545 -4.2792 -4.2792 -3.1783 -3.1783 -2.9802 -2.9802 -2.7337 -2.7337 -2.7316 -2.7316 -2.5056 -2.5056 -1.7886 -1.7886 -1.7200 -1.7200 -1.5736 -1.5736 -0.6112 -0.6112 -0.5207 -0.5207 -0.4526 -0.4526 -0.3559 -0.3559 0.0400 0.0400 0.1375 0.1375 8.8653 8.8653 8.9654 8.9654 9.2073 9.2073 9.5543 9.5543 9.7258 9.7258 9.9119 9.9119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5790 0.3101 ( 5633 PWs) bands (ev): -23.9603 -23.9603 -23.9554 -23.9554 -22.2071 -22.2071 -22.1799 -22.1799 -20.0724 -20.0724 -20.0322 -20.0322 -18.2638 -18.2638 -18.2555 -18.2555 -11.6455 -11.6455 -11.6055 -11.6055 -9.8870 -9.8870 -9.8574 -9.8574 -5.4970 -5.4970 -5.4632 -5.4632 -5.1870 -5.1870 -5.0310 -5.0310 -4.5065 -4.5065 -4.2884 -4.2884 -3.1583 -3.1583 -2.9746 -2.9746 -2.9114 -2.9114 -2.7566 -2.7566 -2.2248 -2.2248 -1.9172 -1.9172 -1.6787 -1.6787 -1.5886 -1.5886 -0.6195 -0.6195 -0.4929 -0.4929 -0.4818 -0.4818 -0.3561 -0.3561 0.0435 0.0435 0.1352 0.1352 8.8520 8.8520 8.9192 8.9192 9.4144 9.4144 9.5248 9.5248 9.6906 9.6906 9.8776 9.8776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0973-0.0376 ( 5633 PWs) bands (ev): -24.0403 -24.0403 -23.9609 -23.9609 -22.2441 -22.2441 -22.1328 -22.1328 -19.9802 -19.9802 -19.9466 -19.9466 -18.2407 -18.2407 -18.2268 -18.2268 -11.8522 -11.8522 -11.7136 -11.7136 -9.9633 -9.9633 -9.8639 -9.8639 -5.4379 -5.4379 -5.3223 -5.3223 -5.1709 -5.1709 -5.0393 -5.0393 -4.5800 -4.5800 -4.2617 -4.2617 -2.9903 -2.9903 -2.8940 -2.8940 -2.7438 -2.7438 -2.6283 -2.6283 -2.5654 -2.5654 -1.7327 -1.7327 -1.5895 -1.5895 -1.5135 -1.5135 -0.6591 -0.6591 -0.5535 -0.5535 -0.4600 -0.4600 -0.3725 -0.3725 -0.1470 -0.1470 -0.0139 -0.0139 7.3704 7.3704 9.0302 9.0302 9.0787 9.0787 9.3797 9.3797 9.5982 9.5982 9.8457 9.8457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0973 0.1595 ( 5633 PWs) bands (ev): -24.0231 -24.0231 -23.9797 -23.9797 -22.2164 -22.2164 -22.1592 -22.1592 -19.9704 -19.9704 -19.9560 -19.9560 -18.2417 -18.2417 -18.2259 -18.2259 -11.8212 -11.8212 -11.7467 -11.7467 -9.9407 -9.9407 -9.8852 -9.8852 -5.4356 -5.4356 -5.3255 -5.3255 -5.1427 -5.1427 -5.0809 -5.0809 -4.5159 -4.5159 -4.3380 -4.3380 -3.0034 -3.0034 -2.8901 -2.8901 -2.8031 -2.8031 -2.5681 -2.5681 -2.3382 -2.3382 -1.9461 -1.9461 -1.5956 -1.5956 -1.4999 -1.4999 -0.6345 -0.6345 -0.6044 -0.6044 -0.4503 -0.4503 -0.3468 -0.3468 -0.1493 -0.1493 -0.0195 -0.0195 7.5927 7.5927 8.6666 8.6666 9.1379 9.1379 9.4880 9.4880 9.5732 9.5732 9.6638 9.6638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0973-0.2348 ( 5617 PWs) bands (ev): -24.0194 -24.0194 -23.9836 -23.9836 -22.2147 -22.2147 -22.1606 -22.1606 -19.9729 -19.9729 -19.9536 -19.9536 -18.2348 -18.2348 -18.2328 -18.2328 -11.8162 -11.8162 -11.7518 -11.7518 -9.9348 -9.9348 -9.8908 -9.8908 -5.3893 -5.3893 -5.3767 -5.3767 -5.1590 -5.1590 -5.0572 -5.0572 -4.5158 -4.5158 -4.3509 -4.3509 -2.9882 -2.9882 -2.8915 -2.8915 -2.7360 -2.7360 -2.6193 -2.6193 -2.3558 -2.3558 -1.9533 -1.9533 -1.5592 -1.5592 -1.5296 -1.5296 -0.6671 -0.6671 -0.5926 -0.5926 -0.4136 -0.4136 -0.3774 -0.3774 -0.0973 -0.0973 -0.0611 -0.0611 7.8351 7.8351 8.3585 8.3585 9.2419 9.2419 9.4058 9.4058 9.4654 9.4654 9.7283 9.7283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0957-0.0753 ( 5636 PWs) bands (ev): -24.0378 -24.0378 -23.9500 -23.9500 -22.2525 -22.2525 -22.1288 -22.1288 -19.9759 -19.9759 -19.9747 -19.9747 -18.2495 -18.2495 -18.2414 -18.2414 -11.8152 -11.8152 -11.6593 -11.6593 -9.9411 -9.9411 -9.8380 -9.8380 -5.4748 -5.4748 -5.4220 -5.4220 -5.0570 -5.0570 -4.9338 -4.9338 -4.5994 -4.5994 -4.2707 -4.2707 -3.0933 -3.0933 -3.0191 -3.0191 -2.7275 -2.7275 -2.6901 -2.6901 -2.5609 -2.5609 -1.7155 -1.7155 -1.5598 -1.5598 -1.5187 -1.5187 -0.7399 -0.7399 -0.5635 -0.5635 -0.4262 -0.4262 -0.3651 -0.3651 -0.1042 -0.1042 -0.0328 -0.0328 7.3793 7.3793 8.9718 8.9718 9.1381 9.1381 9.3499 9.3499 9.5464 9.5464 9.8004 9.8004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0957 0.1219 ( 5638 PWs) bands (ev): -24.0206 -24.0206 -23.9693 -23.9693 -22.2226 -22.2226 -22.1569 -22.1569 -19.9762 -19.9762 -19.9743 -19.9743 -18.2565 -18.2565 -18.2344 -18.2344 -11.7842 -11.7842 -11.6919 -11.6919 -9.9210 -9.9210 -9.8572 -9.8572 -5.5246 -5.5246 -5.3736 -5.3736 -5.0507 -5.0507 -4.9440 -4.9440 -4.5511 -4.5511 -4.3355 -4.3355 -3.1039 -3.1039 -3.0676 -3.0676 -2.7867 -2.7867 -2.5688 -2.5688 -2.3388 -2.3388 -1.9068 -1.9068 -1.5989 -1.5989 -1.5095 -1.5095 -0.6764 -0.6764 -0.6605 -0.6605 -0.3921 -0.3921 -0.3418 -0.3418 -0.1597 -0.1597 0.0045 0.0045 7.4942 7.4942 8.7483 8.7483 9.1474 9.1474 9.4980 9.4980 9.5641 9.5641 9.6304 9.6304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0957-0.2725 ( 5623 PWs) bands (ev): -24.0133 -24.0133 -23.9769 -23.9769 -22.2184 -22.2184 -22.1605 -22.1605 -19.9758 -19.9758 -19.9747 -19.9747 -18.2525 -18.2525 -18.2385 -18.2385 -11.7699 -11.7699 -11.7064 -11.7064 -9.9085 -9.9085 -9.8693 -9.8693 -5.4992 -5.4992 -5.4002 -5.4002 -5.0143 -5.0143 -4.9964 -4.9964 -4.5061 -4.5061 -4.3970 -4.3970 -3.0618 -3.0618 -3.0043 -3.0043 -2.8142 -2.8142 -2.5594 -2.5594 -2.3567 -2.3567 -1.9296 -1.9296 -1.5832 -1.5832 -1.5298 -1.5298 -0.7453 -0.7453 -0.5922 -0.5922 -0.3865 -0.3865 -0.3660 -0.3660 -0.1253 -0.1253 -0.0315 -0.0315 7.9906 7.9906 8.2563 8.2563 9.2709 9.2709 9.2851 9.2851 9.4145 9.4145 9.8003 9.8003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.1129 ( 5624 PWs) bands (ev): -24.0059 -24.0059 -23.9326 -23.9326 -22.2487 -22.2487 -22.1393 -22.1393 -20.0457 -20.0457 -20.0063 -20.0063 -18.2657 -18.2657 -18.2624 -18.2624 -11.7025 -11.7025 -11.5646 -11.5646 -9.9025 -9.9025 -9.8128 -9.8128 -5.5482 -5.5482 -5.5140 -5.5140 -5.0673 -5.0673 -4.8463 -4.8463 -4.5754 -4.5754 -4.2480 -4.2480 -3.2361 -3.2361 -3.0410 -3.0410 -2.8687 -2.8687 -2.6643 -2.6643 -2.5811 -2.5811 -1.7190 -1.7190 -1.6124 -1.6124 -1.5715 -1.5715 -0.7473 -0.7473 -0.5209 -0.5209 -0.4086 -0.4086 -0.3886 -0.3886 -0.0138 -0.0138 0.0513 0.0513 7.9766 7.9766 9.1047 9.1047 9.1465 9.1465 9.4115 9.4115 9.6491 9.6491 9.7170 9.7170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.0843 ( 5626 PWs) bands (ev): -23.9921 -23.9921 -23.9477 -23.9477 -22.2224 -22.2224 -22.1646 -22.1646 -20.0331 -20.0331 -20.0186 -20.0186 -18.2727 -18.2727 -18.2554 -18.2554 -11.6742 -11.6742 -11.5949 -11.5949 -9.8844 -9.8844 -9.8295 -9.8295 -5.6007 -5.6007 -5.4553 -5.4553 -5.0122 -5.0122 -4.9205 -4.9205 -4.4681 -4.4681 -4.3784 -4.3784 -3.2011 -3.2011 -3.1448 -3.1448 -2.8023 -2.8023 -2.7044 -2.7044 -2.3205 -2.3205 -1.9042 -1.9042 -1.6426 -1.6426 -1.5433 -1.5433 -0.6974 -0.6974 -0.6324 -0.6324 -0.4098 -0.4098 -0.3166 -0.3166 -0.0616 -0.0616 0.0870 0.0870 7.9914 7.9914 8.8588 8.8588 9.2966 9.2966 9.4757 9.4757 9.6644 9.6644 9.7887 9.7887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.3101 ( 5632 PWs) bands (ev): -23.9845 -23.9845 -23.9556 -23.9556 -22.2191 -22.2191 -22.1675 -22.1675 -20.0383 -20.0383 -20.0134 -20.0134 -18.2743 -18.2743 -18.2538 -18.2538 -11.6650 -11.6650 -11.6045 -11.6045 -9.8746 -9.8746 -9.8388 -9.8388 -5.6165 -5.6165 -5.4458 -5.4458 -5.0523 -5.0523 -4.8769 -4.8769 -4.5286 -4.5286 -4.2802 -4.2802 -3.2535 -3.2535 -3.1036 -3.1036 -2.9176 -2.9176 -2.6181 -2.6181 -2.2949 -2.2949 -1.9226 -1.9226 -1.6474 -1.6474 -1.5491 -1.5491 -0.7378 -0.7378 -0.5763 -0.5763 -0.4278 -0.4278 -0.3061 -0.3061 -0.0567 -0.0567 0.0801 0.0801 8.4174 8.4174 8.5328 8.5328 9.3337 9.3337 9.4043 9.4043 9.5038 9.5038 9.7296 9.7296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6764 0.0753 ( 5621 PWs) bands (ev): -23.9704 -23.9704 -23.9314 -23.9314 -22.2333 -22.2333 -22.1572 -22.1572 -20.1007 -20.1007 -20.0289 -20.0289 -18.2761 -18.2761 -18.2660 -18.2660 -11.6306 -11.6306 -11.5218 -11.5218 -9.8828 -9.8828 -9.8168 -9.8168 -5.5813 -5.5813 -5.5151 -5.5151 -5.1740 -5.1740 -4.8478 -4.8478 -4.5512 -4.5512 -4.2146 -4.2146 -3.2795 -3.2795 -3.0842 -3.0842 -2.9197 -2.9197 -2.6710 -2.6710 -2.4994 -2.4994 -1.7554 -1.7554 -1.6986 -1.6986 -1.5696 -1.5696 -0.6666 -0.6666 -0.5081 -0.5081 -0.4427 -0.4427 -0.3516 -0.3516 0.0447 0.0447 0.1296 0.1296 8.6499 8.6499 9.1194 9.1194 9.1762 9.1762 9.5619 9.5619 9.7576 9.7576 9.8833 9.8841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6764 0.2725 ( 5621 PWs) bands (ev): -23.9634 -23.9634 -23.9388 -23.9388 -22.2147 -22.2147 -22.1763 -22.1763 -20.0801 -20.0801 -20.0487 -20.0487 -18.2744 -18.2744 -18.2676 -18.2676 -11.6040 -11.6040 -11.5511 -11.5511 -9.8664 -9.8664 -9.8307 -9.8307 -5.5886 -5.5886 -5.5028 -5.5028 -5.0912 -5.0912 -4.9682 -4.9682 -4.4379 -4.4379 -4.3383 -4.3383 -3.2447 -3.2447 -3.0844 -3.0844 -2.8707 -2.8707 -2.8227 -2.8227 -2.2467 -2.2467 -1.9114 -1.9114 -1.6548 -1.6548 -1.5866 -1.5866 -0.6512 -0.6512 -0.5471 -0.5471 -0.4188 -0.4188 -0.3688 -0.3688 0.0374 0.0374 0.1315 0.1315 8.7404 8.7404 8.9549 8.9549 9.3865 9.3865 9.5297 9.5297 9.6825 9.6825 9.7936 9.7936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6764-0.1219 ( 5618 PWs) bands (ev): -23.9584 -23.9584 -23.9439 -23.9439 -22.2145 -22.2145 -22.1763 -22.1763 -20.0849 -20.0849 -20.0439 -20.0439 -18.2795 -18.2795 -18.2626 -18.2626 -11.6064 -11.6064 -11.5492 -11.5492 -9.8644 -9.8644 -9.8321 -9.8321 -5.6119 -5.6119 -5.4698 -5.4698 -5.1307 -5.1307 -4.9326 -4.9326 -4.5208 -4.5208 -4.2187 -4.2187 -3.2818 -3.2818 -3.1125 -3.1125 -2.9742 -2.9742 -2.6984 -2.6984 -2.2422 -2.2422 -1.9127 -1.9127 -1.6846 -1.6846 -1.5688 -1.5688 -0.6626 -0.6626 -0.5627 -0.5627 -0.4386 -0.4386 -0.3012 -0.3012 0.0231 0.0231 0.1411 0.1411 8.7552 8.7552 8.9346 8.9346 9.3245 9.3245 9.5934 9.5934 9.6754 9.6754 9.8628 9.8628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4834 0.0376 ( 5630 PWs) bands (ev): -23.9610 -23.9610 -23.9548 -23.9548 -22.2198 -22.2198 -22.1663 -22.1663 -20.0923 -20.0923 -20.0127 -20.0127 -18.2650 -18.2650 -18.2559 -18.2559 -11.6603 -11.6603 -11.5792 -11.5792 -9.9062 -9.9062 -9.8482 -9.8482 -5.5158 -5.5158 -5.4784 -5.4784 -5.2464 -5.2464 -4.9807 -4.9807 -4.5127 -4.5127 -4.2572 -4.2572 -3.1214 -3.1214 -2.9458 -2.9458 -2.8317 -2.8317 -2.6795 -2.6795 -2.5096 -2.5096 -1.7900 -1.7900 -1.7415 -1.7415 -1.5732 -1.5732 -0.5924 -0.5924 -0.5370 -0.5370 -0.4168 -0.4168 -0.3194 -0.3194 -0.0140 -0.0140 0.1015 0.1015 8.7814 8.7814 8.9539 8.9539 9.2802 9.2802 9.6758 9.6758 9.7635 9.7635 9.8805 9.8805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4834 0.2348 ( 5612 PWs) bands (ev): -23.9582 -23.9582 -23.9575 -23.9575 -22.2069 -22.2069 -22.1801 -22.1801 -20.0716 -20.0716 -20.0323 -20.0323 -18.2610 -18.2610 -18.2599 -18.2599 -11.6415 -11.6415 -11.6012 -11.6012 -9.8902 -9.8902 -9.8608 -9.8608 -5.5164 -5.5164 -5.4953 -5.4953 -5.1897 -5.1897 -5.0396 -5.0396 -4.4361 -4.4361 -4.2752 -4.2752 -3.1323 -3.1323 -2.9937 -2.9937 -2.9096 -2.9096 -2.7940 -2.7940 -2.2139 -2.2139 -1.9129 -1.9129 -1.6800 -1.6800 -1.5999 -1.5999 -0.5777 -0.5777 -0.5298 -0.5298 -0.3887 -0.3887 -0.3668 -0.3668 0.0183 0.0183 0.0719 0.0719 8.7939 8.7939 8.8502 8.8502 9.4732 9.4732 9.6234 9.6234 9.7015 9.7015 9.8163 9.8163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4834-0.1595 ( 5622 PWs) bands (ev): -23.9606 -23.9606 -23.9550 -23.9550 -22.2069 -22.2069 -22.1800 -22.1800 -20.0723 -20.0723 -20.0315 -20.0315 -18.2649 -18.2649 -18.2561 -18.2561 -11.6417 -11.6417 -11.6011 -11.6011 -9.8902 -9.8902 -9.8607 -9.8607 -5.5191 -5.5191 -5.4695 -5.4695 -5.1848 -5.1848 -5.0757 -5.0757 -4.4452 -4.4452 -4.2742 -4.2742 -3.1038 -3.1038 -3.0096 -3.0096 -2.8872 -2.8872 -2.7969 -2.7969 -2.2150 -2.2150 -1.9183 -1.9183 -1.6952 -1.6952 -1.5884 -1.5884 -0.5721 -0.5721 -0.5469 -0.5469 -0.4219 -0.4219 -0.3289 -0.3289 -0.0001 -0.0001 0.0899 0.0899 8.7853 8.7853 8.8811 8.8811 9.4835 9.4835 9.6224 9.6224 9.7204 9.7204 9.8228 9.8228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2904-0.0000 ( 5620 PWs) bands (ev): -24.0077 -24.0077 -23.9580 -23.9580 -22.2288 -22.2288 -22.1503 -22.1503 -20.0329 -20.0329 -19.9706 -19.9706 -18.2470 -18.2470 -18.2366 -18.2366 -11.7695 -11.7695 -11.6763 -11.6763 -9.9486 -9.9486 -9.8692 -9.8692 -5.4510 -5.4510 -5.3784 -5.3784 -5.2326 -5.2326 -5.0977 -5.0977 -4.4838 -4.4838 -4.3185 -4.3185 -2.8892 -2.8892 -2.8016 -2.8016 -2.7376 -2.7376 -2.7181 -2.7181 -2.6012 -2.6012 -1.7724 -1.7724 -1.7123 -1.7123 -1.5483 -1.5483 -0.5809 -0.5809 -0.5122 -0.5122 -0.4746 -0.4746 -0.3417 -0.3417 -0.1119 -0.1119 0.0346 0.0346 8.0090 8.0090 8.9900 8.9900 9.3731 9.3731 9.4672 9.4672 9.5953 9.5953 9.8390 9.8390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2904 0.1972 ( 5617 PWs) bands (ev): -23.9955 -23.9955 -23.9707 -23.9707 -22.2091 -22.2091 -22.1699 -22.1699 -20.0169 -20.0169 -19.9858 -19.9858 -18.2444 -18.2444 -18.2392 -18.2392 -11.7476 -11.7476 -11.7011 -11.7011 -9.9275 -9.9275 -9.8878 -9.8878 -5.4406 -5.4406 -5.4067 -5.4067 -5.1958 -5.1958 -5.1297 -5.1297 -4.4174 -4.4174 -4.3286 -4.3286 -2.9802 -2.9802 -2.9351 -2.9351 -2.7589 -2.7589 -2.7298 -2.7298 -2.2790 -2.2790 -1.9546 -1.9546 -1.6444 -1.6444 -1.5597 -1.5597 -0.5835 -0.5835 -0.5560 -0.5560 -0.4051 -0.4051 -0.3492 -0.3492 -0.0725 -0.0725 0.0006 0.0006 8.2003 8.2003 8.6678 8.6678 9.4579 9.4579 9.5269 9.5269 9.6239 9.6239 9.6780 9.6780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2904-0.1972 ( 5617 PWs) bands (ev): -23.9955 -23.9955 -23.9707 -23.9707 -22.2091 -22.2091 -22.1699 -22.1699 -20.0169 -20.0169 -19.9858 -19.9858 -18.2444 -18.2444 -18.2392 -18.2392 -11.7476 -11.7476 -11.7011 -11.7011 -9.9275 -9.9275 -9.8878 -9.8878 -5.4406 -5.4406 -5.4067 -5.4067 -5.1958 -5.1958 -5.1297 -5.1297 -4.4174 -4.4174 -4.3286 -4.3286 -2.9802 -2.9802 -2.9351 -2.9351 -2.7589 -2.7589 -2.7298 -2.7298 -2.2790 -2.2790 -1.9546 -1.9546 -1.6444 -1.6444 -1.5597 -1.5597 -0.5835 -0.5835 -0.5561 -0.5561 -0.4051 -0.4051 -0.3492 -0.3492 -0.0725 -0.0725 0.0006 0.0006 8.2003 8.2003 8.6679 8.6679 9.4579 9.4579 9.5269 9.5269 9.6239 9.6239 9.6780 9.6780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1947-0.0753 ( 5621 PWs) bands (ev): -23.9954 -23.9954 -23.9493 -23.9493 -22.2302 -22.2302 -22.1526 -22.1526 -20.0553 -20.0553 -19.9905 -19.9905 -18.2536 -18.2536 -18.2491 -18.2491 -11.7250 -11.7250 -11.6268 -11.6268 -9.9251 -9.9251 -9.8513 -9.8513 -5.4981 -5.4981 -5.4241 -5.4241 -5.2081 -5.2081 -4.9793 -4.9793 -4.5399 -4.5399 -4.2948 -4.2948 -3.0687 -3.0687 -2.8621 -2.8621 -2.8099 -2.8099 -2.6754 -2.6754 -2.5758 -2.5758 -1.7662 -1.7662 -1.6861 -1.6861 -1.5631 -1.5631 -0.6264 -0.6264 -0.5212 -0.5212 -0.4380 -0.4380 -0.3821 -0.3821 -0.0300 -0.0300 0.0824 0.0824 8.2446 8.2446 9.0329 9.0329 9.2677 9.2677 9.4645 9.4645 9.6511 9.6511 9.8338 9.8338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1947 0.1219 ( 5621 PWs) bands (ev): -23.9866 -23.9866 -23.9585 -23.9585 -22.2112 -22.2112 -22.1719 -22.1719 -20.0370 -20.0370 -20.0080 -20.0080 -18.2576 -18.2576 -18.2451 -18.2451 -11.7013 -11.7013 -11.6532 -11.6532 -9.9074 -9.9074 -9.8665 -9.8665 -5.5013 -5.5013 -5.4071 -5.4071 -5.1298 -5.1298 -5.0996 -5.0996 -4.4198 -4.4198 -4.3899 -4.3899 -3.0629 -3.0629 -2.9422 -2.9422 -2.8451 -2.8451 -2.7215 -2.7215 -2.2765 -2.2765 -1.9434 -1.9434 -1.6575 -1.6575 -1.5556 -1.5556 -0.5974 -0.5974 -0.5339 -0.5339 -0.4971 -0.4971 -0.3405 -0.3405 -0.0381 -0.0381 0.0877 0.0877 8.3126 8.3126 8.8634 8.8634 9.4280 9.4280 9.5287 9.5287 9.6577 9.6577 9.7598 9.7598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1947-0.2725 ( 5620 PWs) bands (ev): -23.9816 -23.9816 -23.9636 -23.9636 -22.2108 -22.2108 -22.1721 -22.1721 -20.0409 -20.0409 -20.0041 -20.0041 -18.2554 -18.2554 -18.2473 -18.2473 -11.7031 -11.7031 -11.6517 -11.6517 -9.9043 -9.9043 -9.8693 -9.8693 -5.4773 -5.4773 -5.4491 -5.4491 -5.1997 -5.1997 -5.0007 -5.0007 -4.5136 -4.5136 -4.2579 -4.2579 -3.1129 -3.1129 -2.9599 -2.9599 -2.9278 -2.9278 -2.6433 -2.6433 -2.2765 -2.2765 -1.9371 -1.9371 -1.6459 -1.6459 -1.5659 -1.5659 -0.6219 -0.6219 -0.5352 -0.5352 -0.4629 -0.4629 -0.3340 -0.3340 -0.0096 -0.0096 0.0662 0.0662 8.4959 8.4959 8.6435 8.6435 9.3974 9.3974 9.5122 9.5122 9.6555 9.6555 9.7325 9.7325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0017-0.1129 ( 5624 PWs) bands (ev): -24.0059 -24.0059 -23.9326 -23.9326 -22.2487 -22.2487 -22.1393 -22.1393 -20.0457 -20.0457 -20.0063 -20.0063 -18.2657 -18.2657 -18.2624 -18.2624 -11.7025 -11.7025 -11.5646 -11.5646 -9.9025 -9.9025 -9.8128 -9.8128 -5.5482 -5.5482 -5.5140 -5.5140 -5.0673 -5.0673 -4.8463 -4.8463 -4.5754 -4.5754 -4.2480 -4.2480 -3.2361 -3.2361 -3.0410 -3.0410 -2.8687 -2.8687 -2.6643 -2.6643 -2.5811 -2.5811 -1.7190 -1.7190 -1.6124 -1.6124 -1.5715 -1.5715 -0.7473 -0.7473 -0.5209 -0.5209 -0.4086 -0.4086 -0.3886 -0.3886 -0.0138 -0.0138 0.0513 0.0513 7.9766 7.9766 9.1047 9.1047 9.1465 9.1465 9.4115 9.4115 9.6491 9.6491 9.7170 9.7170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0017 0.0843 ( 5626 PWs) bands (ev): -23.9921 -23.9921 -23.9477 -23.9477 -22.2224 -22.2224 -22.1646 -22.1646 -20.0331 -20.0331 -20.0186 -20.0186 -18.2727 -18.2727 -18.2554 -18.2554 -11.6742 -11.6742 -11.5949 -11.5949 -9.8844 -9.8844 -9.8295 -9.8295 -5.6007 -5.6007 -5.4553 -5.4553 -5.0122 -5.0122 -4.9205 -4.9205 -4.4681 -4.4681 -4.3784 -4.3784 -3.2011 -3.2011 -3.1448 -3.1448 -2.8023 -2.8023 -2.7044 -2.7044 -2.3205 -2.3205 -1.9042 -1.9042 -1.6426 -1.6426 -1.5433 -1.5433 -0.6974 -0.6974 -0.6324 -0.6324 -0.4099 -0.4099 -0.3166 -0.3166 -0.0616 -0.0616 0.0870 0.0870 7.9914 7.9914 8.8588 8.8588 9.2966 9.2966 9.4757 9.4757 9.6644 9.6644 9.7886 9.7887 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0017-0.3101 ( 5632 PWs) bands (ev): -23.9845 -23.9845 -23.9556 -23.9556 -22.2191 -22.2191 -22.1675 -22.1675 -20.0383 -20.0383 -20.0134 -20.0134 -18.2743 -18.2743 -18.2538 -18.2538 -11.6650 -11.6650 -11.6045 -11.6045 -9.8746 -9.8746 -9.8388 -9.8388 -5.6165 -5.6165 -5.4458 -5.4458 -5.0523 -5.0523 -4.8769 -4.8769 -4.5286 -4.5286 -4.2802 -4.2802 -3.2535 -3.2535 -3.1036 -3.1036 -2.9176 -2.9176 -2.6181 -2.6181 -2.2949 -2.2949 -1.9226 -1.9226 -1.6474 -1.6474 -1.5491 -1.5491 -0.7378 -0.7378 -0.5763 -0.5763 -0.4278 -0.4278 -0.3061 -0.3061 -0.0567 -0.0567 0.0801 0.0801 8.4174 8.4174 8.5328 8.5328 9.3337 9.3337 9.4043 9.4043 9.5038 9.5038 9.7295 9.7296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1913-0.1505 ( 5624 PWs) bands (ev): -23.9920 -23.9920 -23.9112 -23.9112 -22.2590 -22.2590 -22.1376 -22.1376 -20.0595 -20.0595 -20.0588 -20.0588 -18.2926 -18.2926 -18.2768 -18.2768 -11.6108 -11.6108 -11.4625 -11.4625 -9.8597 -9.8597 -9.7652 -9.7652 -5.7201 -5.7201 -5.5426 -5.5426 -4.8929 -4.8929 -4.7806 -4.7806 -4.5468 -4.5468 -4.1763 -4.1763 -3.4538 -3.4538 -3.2566 -3.2566 -2.9377 -2.9377 -2.7270 -2.7270 -2.5193 -2.5193 -1.6948 -1.6948 -1.6379 -1.6379 -1.5909 -1.5909 -0.8576 -0.8576 -0.5457 -0.5457 -0.3881 -0.3881 -0.3373 -0.3373 0.0216 0.0216 0.1074 0.1074 8.1880 8.1880 9.1252 9.1252 9.2446 9.2446 9.4252 9.4252 9.4694 9.4694 9.6751 9.6751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1913 0.0466 ( 5618 PWs) bands (ev): -23.9764 -23.9764 -23.9285 -23.9285 -22.2298 -22.2298 -22.1652 -22.1652 -20.0599 -20.0599 -20.0583 -20.0583 -18.2902 -18.2902 -18.2791 -18.2791 -11.5820 -11.5820 -11.4932 -11.4932 -9.8408 -9.8408 -9.7832 -9.7832 -5.6734 -5.6734 -5.5872 -5.5872 -4.8925 -4.8925 -4.7814 -4.7814 -4.4482 -4.4482 -4.3335 -4.3335 -3.3957 -3.3957 -3.3502 -3.3502 -2.8145 -2.8145 -2.7939 -2.7939 -2.2973 -2.2973 -1.8698 -1.8698 -1.6483 -1.6483 -1.5980 -1.5980 -0.7921 -0.7921 -0.7063 -0.7063 -0.3206 -0.3206 -0.3097 -0.3097 0.0178 0.0178 0.1135 0.1135 8.1413 8.1413 8.8060 8.8060 9.3109 9.3109 9.3608 9.3608 9.7440 9.7440 9.8062 9.8062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1913-0.3477 ( 5635 PWs) bands (ev): -23.9691 -23.9691 -23.9363 -23.9363 -22.2257 -22.2257 -22.1690 -22.1690 -20.0601 -20.0601 -20.0580 -20.0580 -18.2982 -18.2982 -18.2712 -18.2712 -11.5675 -11.5675 -11.5081 -11.5081 -9.8302 -9.8302 -9.7933 -9.7933 -5.7607 -5.7607 -5.4967 -5.4967 -4.8480 -4.8480 -4.8398 -4.8398 -4.4888 -4.4888 -4.2464 -4.2464 -3.4557 -3.4557 -3.3181 -3.3181 -2.9286 -2.9286 -2.7007 -2.7007 -2.2428 -2.2428 -1.8846 -1.8846 -1.6911 -1.6911 -1.5851 -1.5851 -0.8315 -0.8315 -0.6450 -0.6450 -0.3252 -0.3252 -0.3199 -0.3199 -0.0301 -0.0301 0.1501 0.1501 8.5802 8.5802 8.6177 8.6177 9.2463 9.2463 9.3758 9.3758 9.6148 9.6148 9.7252 9.7253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7737 0.0376 ( 5625 PWs) bands (ev): -23.9704 -23.9704 -23.9033 -23.9033 -22.2540 -22.2540 -22.1462 -22.1462 -20.1118 -20.1118 -20.0663 -20.0663 -18.3042 -18.3042 -18.2813 -18.2813 -11.5520 -11.5520 -11.4134 -11.4134 -9.8399 -9.8399 -9.7556 -9.7556 -5.7799 -5.7799 -5.5359 -5.5359 -4.9831 -4.9831 -4.7347 -4.7347 -4.5206 -4.5206 -4.0742 -4.0742 -3.5554 -3.5554 -3.3342 -3.3342 -3.0114 -3.0114 -2.7375 -2.7375 -2.4722 -2.4722 -1.6999 -1.6999 -1.6832 -1.6832 -1.5921 -1.5921 -0.8205 -0.8205 -0.5052 -0.5052 -0.4563 -0.4563 -0.3033 -0.3033 0.0497 0.0497 0.1812 0.1812 8.5704 8.5704 9.1788 9.1788 9.2276 9.2276 9.4784 9.4784 9.5486 9.5486 9.7564 9.7564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7737 0.2348 ( 5623 PWs) bands (ev): -23.9562 -23.9562 -23.9187 -23.9187 -22.2273 -22.2273 -22.1720 -22.1720 -20.0990 -20.0990 -20.0789 -20.0789 -18.2935 -18.2935 -18.2920 -18.2920 -11.5207 -11.5207 -11.4468 -11.4468 -9.8201 -9.8201 -9.7740 -9.7740 -5.6744 -5.6744 -5.6507 -5.6507 -4.9236 -4.9236 -4.8141 -4.8141 -4.3949 -4.3949 -4.2660 -4.2660 -3.4817 -3.4817 -3.3692 -3.3692 -2.9119 -2.9119 -2.8202 -2.8202 -2.2520 -2.2520 -1.8700 -1.8700 -1.6596 -1.6596 -1.6194 -1.6194 -0.7780 -0.7780 -0.6665 -0.6665 -0.3380 -0.3380 -0.3232 -0.3232 0.1049 0.1049 0.1308 0.1308 8.6029 8.6029 8.9145 8.9145 9.3191 9.3191 9.4029 9.4029 9.6955 9.6955 9.7668 9.7668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.7737-0.1595 ( 5620 PWs) bands (ev): -23.9524 -23.9524 -23.9227 -23.9227 -22.2257 -22.2257 -22.1733 -22.1733 -20.1016 -20.1016 -20.0762 -20.0762 -18.3035 -18.3035 -18.2820 -18.2820 -11.5165 -11.5165 -11.4513 -11.4513 -9.8160 -9.8160 -9.7777 -9.7777 -5.7687 -5.7687 -5.5466 -5.5466 -4.9383 -4.9383 -4.7988 -4.7988 -4.4673 -4.4673 -4.1620 -4.1620 -3.5176 -3.5176 -3.3849 -3.3849 -2.9678 -2.9678 -2.7620 -2.7620 -2.2284 -2.2284 -1.8779 -1.8779 -1.6939 -1.6939 -1.5992 -1.5992 -0.7919 -0.7919 -0.6464 -0.6464 -0.3740 -0.3740 -0.2776 -0.2776 0.0426 0.0426 0.1832 0.1832 8.7025 8.7025 8.9383 8.9383 9.2361 9.2361 9.4978 9.4978 9.6162 9.6163 9.7088 9.7088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5807-0.0000 ( 5612 PWs) bands (ev): -23.9577 -23.9577 -23.9223 -23.9223 -22.2350 -22.2350 -22.1596 -22.1596 -20.1235 -20.1235 -20.0476 -20.0476 -18.2906 -18.2906 -18.2717 -18.2717 -11.5807 -11.5807 -11.4659 -11.4659 -9.8640 -9.8640 -9.8000 -9.8000 -5.6802 -5.6802 -5.5009 -5.5009 -5.1588 -5.1588 -4.8514 -4.8514 -4.5253 -4.5253 -4.1169 -4.1169 -3.3689 -3.3689 -3.1791 -3.1791 -2.9912 -2.9912 -2.6734 -2.6734 -2.4705 -2.4705 -1.7488 -1.7488 -1.7257 -1.7257 -1.5719 -1.5719 -0.6787 -0.6787 -0.5331 -0.5331 -0.4229 -0.4229 -0.2803 -0.2803 0.0212 0.0212 0.1489 0.1489 8.7497 8.7497 9.1680 9.1680 9.2190 9.2190 9.6740 9.6740 9.8383 9.8383 9.8463 9.8463 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5807 0.1972 ( 5626 PWs) bands (ev): -23.9491 -23.9491 -23.9314 -23.9314 -22.2163 -22.2163 -22.1787 -22.1787 -20.1041 -20.1041 -20.0662 -20.0662 -18.2859 -18.2859 -18.2764 -18.2764 -11.5534 -11.5534 -11.4961 -11.4961 -9.8467 -9.8467 -9.8147 -9.8147 -5.6423 -5.6423 -5.5540 -5.5540 -5.0855 -5.0855 -4.9361 -4.9361 -4.4314 -4.4314 -4.2220 -4.2220 -3.3174 -3.3174 -3.2131 -3.2131 -2.9663 -2.9663 -2.7932 -2.7932 -2.2196 -2.2196 -1.8953 -1.8953 -1.6788 -1.6788 -1.5988 -1.5988 -0.6525 -0.6525 -0.5732 -0.5732 -0.3927 -0.3927 -0.3232 -0.3232 0.0591 0.0591 0.1186 0.1186 8.8547 8.8547 9.0291 9.0291 9.4101 9.4101 9.6649 9.6649 9.6802 9.6802 9.7567 9.7567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5807-0.1972 ( 5626 PWs) bands (ev): -23.9491 -23.9491 -23.9314 -23.9314 -22.2163 -22.2163 -22.1787 -22.1787 -20.1041 -20.1041 -20.0662 -20.0662 -18.2859 -18.2859 -18.2764 -18.2764 -11.5534 -11.5534 -11.4961 -11.4961 -9.8467 -9.8467 -9.8147 -9.8147 -5.6423 -5.6423 -5.5540 -5.5540 -5.0855 -5.0855 -4.9361 -4.9361 -4.4314 -4.4314 -4.2220 -4.2220 -3.3174 -3.3174 -3.2131 -3.2131 -2.9663 -2.9663 -2.7932 -2.7932 -2.2196 -2.2196 -1.8953 -1.8953 -1.6788 -1.6788 -1.5988 -1.5988 -0.6525 -0.6525 -0.5732 -0.5732 -0.3926 -0.3926 -0.3232 -0.3232 0.0591 0.0591 0.1186 0.1186 8.8547 8.8547 9.0291 9.0291 9.4101 9.4101 9.6649 9.6649 9.6802 9.6802 9.7566 9.7567 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3877-0.0376 ( 5630 PWs) bands (ev): -23.9610 -23.9610 -23.9548 -23.9548 -22.2198 -22.2198 -22.1663 -22.1663 -20.0923 -20.0923 -20.0127 -20.0127 -18.2650 -18.2650 -18.2559 -18.2559 -11.6603 -11.6603 -11.5792 -11.5792 -9.9062 -9.9062 -9.8482 -9.8482 -5.5158 -5.5158 -5.4784 -5.4784 -5.2464 -5.2464 -4.9807 -4.9807 -4.5127 -4.5127 -4.2572 -4.2572 -3.1214 -3.1214 -2.9458 -2.9458 -2.8317 -2.8317 -2.6795 -2.6795 -2.5096 -2.5096 -1.7900 -1.7900 -1.7415 -1.7415 -1.5732 -1.5732 -0.5924 -0.5924 -0.5370 -0.5370 -0.4168 -0.4168 -0.3194 -0.3194 -0.0140 -0.0140 0.1015 0.1015 8.7814 8.7814 8.9539 8.9539 9.2802 9.2802 9.6758 9.6758 9.7635 9.7635 9.8805 9.8805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3877 0.1595 ( 5622 PWs) bands (ev): -23.9606 -23.9606 -23.9550 -23.9550 -22.2069 -22.2069 -22.1800 -22.1800 -20.0723 -20.0723 -20.0315 -20.0315 -18.2649 -18.2649 -18.2561 -18.2561 -11.6417 -11.6417 -11.6011 -11.6011 -9.8902 -9.8902 -9.8607 -9.8607 -5.5191 -5.5191 -5.4695 -5.4695 -5.1848 -5.1848 -5.0757 -5.0757 -4.4452 -4.4452 -4.2742 -4.2742 -3.1038 -3.1038 -3.0096 -3.0096 -2.8872 -2.8872 -2.7969 -2.7969 -2.2150 -2.2150 -1.9183 -1.9183 -1.6952 -1.6952 -1.5884 -1.5884 -0.5721 -0.5721 -0.5469 -0.5469 -0.4219 -0.4219 -0.3289 -0.3289 -0.0001 -0.0001 0.0899 0.0899 8.7853 8.7853 8.8811 8.8811 9.4835 9.4835 9.6224 9.6224 9.7204 9.7204 9.8228 9.8229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3877-0.2348 ( 5612 PWs) bands (ev): -23.9582 -23.9582 -23.9575 -23.9575 -22.2069 -22.2069 -22.1801 -22.1801 -20.0716 -20.0716 -20.0323 -20.0323 -18.2610 -18.2610 -18.2599 -18.2599 -11.6415 -11.6415 -11.6012 -11.6012 -9.8902 -9.8902 -9.8608 -9.8608 -5.5164 -5.5164 -5.4953 -5.4953 -5.1897 -5.1897 -5.0396 -5.0396 -4.4361 -4.4361 -4.2752 -4.2752 -3.1323 -3.1323 -2.9937 -2.9937 -2.9096 -2.9096 -2.7940 -2.7940 -2.2139 -2.2139 -1.9129 -1.9129 -1.6800 -1.6800 -1.5999 -1.5999 -0.5777 -0.5777 -0.5298 -0.5298 -0.3887 -0.3887 -0.3667 -0.3667 0.0183 0.0183 0.0719 0.0719 8.7939 8.7939 8.8502 8.8502 9.4732 9.4732 9.6234 9.6234 9.7015 9.7015 9.8163 9.8163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2920 0.1129 ( 5628 PWs) bands (ev): -23.9582 -23.9582 -23.9576 -23.9576 -22.2198 -22.2198 -22.1663 -22.1663 -20.0921 -20.0921 -20.0136 -20.0136 -18.2605 -18.2605 -18.2587 -18.2587 -11.6640 -11.6640 -11.5837 -11.5837 -9.9016 -9.9016 -9.8463 -9.8463 -5.5186 -5.5186 -5.4631 -5.4631 -5.2345 -5.2345 -4.9276 -4.9276 -4.5545 -4.5545 -4.2792 -4.2792 -3.1783 -3.1783 -2.9802 -2.9802 -2.7337 -2.7337 -2.7316 -2.7316 -2.5056 -2.5056 -1.7886 -1.7886 -1.7200 -1.7200 -1.5736 -1.5736 -0.6112 -0.6112 -0.5207 -0.5207 -0.4526 -0.4526 -0.3559 -0.3559 0.0400 0.0400 0.1375 0.1375 8.8653 8.8653 8.9654 8.9654 9.2073 9.2073 9.5543 9.5543 9.7258 9.7258 9.9119 9.9119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2920 0.3101 ( 5633 PWs) bands (ev): -23.9603 -23.9603 -23.9554 -23.9554 -22.2071 -22.2071 -22.1799 -22.1799 -20.0724 -20.0724 -20.0322 -20.0322 -18.2638 -18.2638 -18.2555 -18.2555 -11.6455 -11.6455 -11.6055 -11.6055 -9.8870 -9.8870 -9.8574 -9.8574 -5.4970 -5.4970 -5.4632 -5.4632 -5.1870 -5.1870 -5.0310 -5.0310 -4.5065 -4.5065 -4.2883 -4.2883 -3.1583 -3.1583 -2.9746 -2.9746 -2.9114 -2.9114 -2.7566 -2.7566 -2.2248 -2.2248 -1.9172 -1.9172 -1.6787 -1.6787 -1.5886 -1.5886 -0.6195 -0.6195 -0.4929 -0.4929 -0.4819 -0.4819 -0.3561 -0.3561 0.0435 0.0435 0.1352 0.1352 8.8520 8.8520 8.9192 8.9192 9.4144 9.4144 9.5248 9.5248 9.6906 9.6906 9.8775 9.8776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4850 0.0753 ( 5621 PWs) bands (ev): -23.9704 -23.9704 -23.9314 -23.9314 -22.2333 -22.2333 -22.1572 -22.1572 -20.1007 -20.1007 -20.0289 -20.0289 -18.2761 -18.2761 -18.2660 -18.2660 -11.6306 -11.6306 -11.5218 -11.5218 -9.8828 -9.8828 -9.8168 -9.8168 -5.5813 -5.5813 -5.5151 -5.5151 -5.1740 -5.1740 -4.8478 -4.8478 -4.5512 -4.5512 -4.2146 -4.2146 -3.2795 -3.2795 -3.0842 -3.0842 -2.9197 -2.9197 -2.6710 -2.6710 -2.4994 -2.4994 -1.7554 -1.7554 -1.6986 -1.6986 -1.5696 -1.5696 -0.6666 -0.6666 -0.5081 -0.5081 -0.4427 -0.4427 -0.3516 -0.3516 0.0447 0.0447 0.1296 0.1296 8.6499 8.6499 9.1194 9.1194 9.1762 9.1762 9.5619 9.5619 9.7576 9.7576 9.8835 9.8838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4850 0.2725 ( 5621 PWs) bands (ev): -23.9634 -23.9634 -23.9388 -23.9388 -22.2147 -22.2147 -22.1763 -22.1763 -20.0801 -20.0801 -20.0487 -20.0487 -18.2744 -18.2744 -18.2676 -18.2676 -11.6040 -11.6040 -11.5511 -11.5511 -9.8664 -9.8664 -9.8307 -9.8307 -5.5886 -5.5886 -5.5028 -5.5028 -5.0912 -5.0912 -4.9682 -4.9682 -4.4379 -4.4379 -4.3383 -4.3383 -3.2447 -3.2447 -3.0844 -3.0844 -2.8707 -2.8707 -2.8227 -2.8227 -2.2467 -2.2467 -1.9113 -1.9113 -1.6548 -1.6548 -1.5866 -1.5866 -0.6511 -0.6511 -0.5471 -0.5471 -0.4188 -0.4188 -0.3687 -0.3687 0.0374 0.0374 0.1315 0.1315 8.7404 8.7404 8.9549 8.9549 9.3865 9.3865 9.5297 9.5297 9.6825 9.6825 9.7936 9.7936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4850-0.1219 ( 5618 PWs) bands (ev): -23.9584 -23.9584 -23.9439 -23.9439 -22.2145 -22.2145 -22.1763 -22.1763 -20.0849 -20.0849 -20.0439 -20.0439 -18.2795 -18.2795 -18.2626 -18.2626 -11.6064 -11.6064 -11.5492 -11.5492 -9.8644 -9.8644 -9.8321 -9.8321 -5.6119 -5.6119 -5.4698 -5.4698 -5.1307 -5.1307 -4.9326 -4.9326 -4.5208 -4.5208 -4.2187 -4.2187 -3.2818 -3.2818 -3.1125 -3.1125 -2.9742 -2.9742 -2.6984 -2.6984 -2.2422 -2.2422 -1.9127 -1.9127 -1.6846 -1.6846 -1.5688 -1.5688 -0.6626 -0.6626 -0.5627 -0.5627 -0.4386 -0.4386 -0.3012 -0.3012 0.0231 0.0231 0.1411 0.1411 8.7552 8.7552 8.9346 8.9346 9.3245 9.3245 9.5934 9.5934 9.6754 9.6755 9.8627 9.8627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6780 0.0376 ( 5625 PWs) bands (ev): -23.9704 -23.9704 -23.9033 -23.9033 -22.2540 -22.2540 -22.1462 -22.1462 -20.1118 -20.1118 -20.0663 -20.0663 -18.3042 -18.3042 -18.2813 -18.2813 -11.5520 -11.5520 -11.4134 -11.4134 -9.8399 -9.8399 -9.7556 -9.7556 -5.7799 -5.7799 -5.5359 -5.5359 -4.9832 -4.9832 -4.7347 -4.7347 -4.5206 -4.5206 -4.0742 -4.0742 -3.5554 -3.5554 -3.3342 -3.3342 -3.0114 -3.0114 -2.7375 -2.7375 -2.4722 -2.4722 -1.6999 -1.6999 -1.6832 -1.6832 -1.5921 -1.5921 -0.8205 -0.8205 -0.5052 -0.5052 -0.4563 -0.4563 -0.3033 -0.3033 0.0497 0.0497 0.1812 0.1812 8.5704 8.5704 9.1788 9.1788 9.2276 9.2276 9.4784 9.4784 9.5486 9.5486 9.7564 9.7564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6780 0.2348 ( 5623 PWs) bands (ev): -23.9562 -23.9562 -23.9187 -23.9187 -22.2273 -22.2273 -22.1720 -22.1720 -20.0990 -20.0990 -20.0789 -20.0789 -18.2935 -18.2935 -18.2920 -18.2920 -11.5207 -11.5207 -11.4468 -11.4468 -9.8201 -9.8201 -9.7740 -9.7740 -5.6744 -5.6744 -5.6507 -5.6507 -4.9236 -4.9236 -4.8141 -4.8141 -4.3949 -4.3949 -4.2660 -4.2660 -3.4817 -3.4817 -3.3692 -3.3692 -2.9119 -2.9119 -2.8202 -2.8202 -2.2520 -2.2520 -1.8700 -1.8700 -1.6596 -1.6596 -1.6194 -1.6194 -0.7780 -0.7780 -0.6665 -0.6665 -0.3380 -0.3380 -0.3232 -0.3232 0.1049 0.1049 0.1308 0.1308 8.6029 8.6029 8.9145 8.9145 9.3191 9.3191 9.4029 9.4029 9.6955 9.6955 9.7668 9.7668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6780-0.1595 ( 5620 PWs) bands (ev): -23.9524 -23.9524 -23.9227 -23.9227 -22.2257 -22.2257 -22.1733 -22.1733 -20.1016 -20.1016 -20.0762 -20.0762 -18.3035 -18.3035 -18.2820 -18.2820 -11.5165 -11.5165 -11.4513 -11.4513 -9.8160 -9.8160 -9.7777 -9.7777 -5.7687 -5.7687 -5.5466 -5.5466 -4.9384 -4.9384 -4.7988 -4.7988 -4.4673 -4.4673 -4.1620 -4.1620 -3.5176 -3.5176 -3.3849 -3.3849 -2.9678 -2.9678 -2.7620 -2.7620 -2.2284 -2.2284 -1.8779 -1.8779 -1.6939 -1.6939 -1.5992 -1.5992 -0.7919 -0.7919 -0.6464 -0.6464 -0.3740 -0.3740 -0.2775 -0.2775 0.0426 0.0426 0.1832 0.1832 8.7025 8.7025 8.9383 8.9383 9.2361 9.2361 9.4977 9.4977 9.6163 9.6163 9.7089 9.7089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2870 0.2258 ( 5626 PWs) bands (ev): -23.9683 -23.9683 -23.8910 -23.8910 -22.2629 -22.2629 -22.1422 -22.1422 -20.1022 -20.1022 -20.1006 -20.1006 -18.3174 -18.3174 -18.2887 -18.2887 -11.5092 -11.5092 -11.3645 -11.3645 -9.8161 -9.8161 -9.7232 -9.7232 -5.8737 -5.8737 -5.5495 -5.5495 -4.8185 -4.8185 -4.7288 -4.7288 -4.4849 -4.4849 -3.9790 -3.9790 -3.7172 -3.7172 -3.4988 -3.4988 -3.0250 -3.0250 -2.7941 -2.7941 -2.4450 -2.4450 -1.7046 -1.7046 -1.6549 -1.6549 -1.6178 -1.6178 -0.9097 -0.9097 -0.5511 -0.5511 -0.4036 -0.4036 -0.3150 -0.3150 0.0636 0.0636 0.2305 0.2305 8.6158 8.6158 9.1954 9.1954 9.2575 9.2575 9.4199 9.4199 9.4561 9.4561 9.6602 9.6602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.2870 0.4230 ( 5631 PWs) bands (ev): -23.9499 -23.9499 -23.9113 -23.9113 -22.2319 -22.2319 -22.1716 -22.1716 -20.1018 -20.1018 -20.1010 -20.1010 -18.3102 -18.3102 -18.2958 -18.2958 -11.4741 -11.4741 -11.4018 -11.4018 -9.7923 -9.7923 -9.7459 -9.7459 -5.7975 -5.7975 -5.6358 -5.6358 -4.8023 -4.8023 -4.7594 -4.7594 -4.3899 -4.3899 -4.1509 -4.1509 -3.6506 -3.6506 -3.5354 -3.5354 -2.9419 -2.9419 -2.8264 -2.8264 -2.2236 -2.2236 -1.8448 -1.8448 -1.6925 -1.6925 -1.6425 -1.6425 -0.8638 -0.8638 -0.7174 -0.7174 -0.3076 -0.3076 -0.2960 -0.2960 0.1047 0.1047 0.1899 0.1899 8.6397 8.6397 8.8964 8.8964 9.2148 9.2148 9.3237 9.3237 9.6448 9.6448 9.7958 9.7960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.4325 ev ! total energy = -304.03995193 Ry Harris-Foulkes estimate = -304.03995194 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -201.08928606 Ry hartree contribution = 127.60108319 Ry xc contribution = -75.15456727 Ry ewald contribution = -155.39718179 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file H2SO4.save init_run : 3.20s CPU 3.30s WALL ( 1 calls) electrons : 192.24s CPU 194.87s WALL ( 1 calls) Called by init_run: wfcinit : 2.83s CPU 2.87s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 168.90s CPU 171.21s WALL ( 17 calls) sum_band : 21.98s CPU 22.24s WALL ( 17 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.09s CPU 0.09s WALL ( 18 calls) newd : 1.19s CPU 1.22s WALL ( 18 calls) mix_rho : 0.07s CPU 0.08s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.58s CPU 0.63s WALL ( 1960 calls) cegterg : 163.30s CPU 165.30s WALL ( 952 calls) Called by sum_band: sum_band:bec : 3.11s CPU 3.16s WALL ( 952 calls) addusdens : 0.95s CPU 0.97s WALL ( 17 calls) Called by *egterg: h_psi : 94.70s CPU 96.05s WALL ( 3884 calls) s_psi : 6.84s CPU 6.85s WALL ( 3884 calls) g_psi : 0.28s CPU 0.28s WALL ( 2876 calls) cdiaghg : 41.40s CPU 41.62s WALL ( 3828 calls) cegterg:over : 8.21s CPU 8.30s WALL ( 2876 calls) cegterg:upda : 6.09s CPU 6.17s WALL ( 2876 calls) cegterg:last : 2.68s CPU 2.73s WALL ( 1064 calls) cdiaghg:chol : 2.57s CPU 2.47s WALL ( 3828 calls) cdiaghg:inve : 1.58s CPU 1.63s WALL ( 3828 calls) cdiaghg:para : 3.12s CPU 3.02s WALL ( 7656 calls) Called by h_psi: h_psi:vloc : 77.96s CPU 79.23s WALL ( 3884 calls) h_psi:vnl : 16.24s CPU 16.33s WALL ( 3884 calls) add_vuspsi : 7.84s CPU 7.87s WALL ( 3884 calls) General routines calbec : 11.15s CPU 11.25s WALL ( 4836 calls) fft : 0.23s CPU 0.21s WALL ( 542 calls) ffts : 0.02s CPU 0.02s WALL ( 140 calls) fftw : 83.98s CPU 85.35s WALL ( 1009832 calls) interpolate : 0.08s CPU 0.08s WALL ( 140 calls) Parallel routines fft_scatter : 32.48s CPU 32.80s WALL ( 1010514 calls) PWSCF : 3m20.80s CPU 3m25.65s WALL This run was terminated on: 19:12:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=