Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:56:38 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 26 7 1481 576 91 Max 49 27 8 1486 600 95 Sum 3481 1877 553 106741 42403 6709 bravais-lattice index = 14 lattice parameter (alat) = 13.2338 a.u. unit-cell volume = 1516.5728 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 259.0000 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)= 13.233838 celldm(2)= 1.000000 celldm(3)= 0.750102 celldm(4)= 0.343630 celldm(5)= 0.343630 celldm(6)= 0.247715 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.247715 0.968833 0.000000 ) a(3) = ( 0.257757 0.200145 0.675394 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.255684 -0.305871 ) b(2) = ( 0.000000 1.032170 -0.305871 ) b(3) = ( 0.000000 0.000000 1.480618 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 Se 6.00 78.96000 Se( 1.00) Te 6.00 127.60000 Te( 1.00) Rb 9.00 85.46780 Rb( 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= 52 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2467697), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.4935394), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.7403091), wk = 0.0104167 k( 5) = ( 0.0000000 0.2580424 -0.0764678), wk = 0.0208333 k( 6) = ( 0.0000000 0.2580424 0.1703019), wk = 0.0208333 k( 7) = ( 0.0000000 0.2580424 0.4170716), wk = 0.0208333 k( 8) = ( 0.0000000 0.2580424 -0.8167769), wk = 0.0208333 k( 9) = ( 0.0000000 0.2580424 -0.5700072), wk = 0.0208333 k( 10) = ( 0.0000000 0.2580424 -0.3232375), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5160849 0.1529356), wk = 0.0104167 k( 12) = ( 0.0000000 -0.5160849 0.3997053), wk = 0.0208333 k( 13) = ( 0.0000000 -0.5160849 0.6464750), wk = 0.0208333 k( 14) = ( 0.0000000 -0.5160849 -0.5873735), wk = 0.0104167 k( 15) = ( 0.2500000 -0.0639210 -0.0764678), wk = 0.0208333 k( 16) = ( 0.2500000 -0.0639210 0.1703019), wk = 0.0208333 k( 17) = ( 0.2500000 -0.0639210 0.4170716), wk = 0.0208333 k( 18) = ( 0.2500000 -0.0639210 -0.8167769), wk = 0.0208333 k( 19) = ( 0.2500000 -0.0639210 -0.5700072), wk = 0.0208333 k( 20) = ( 0.2500000 -0.0639210 -0.3232375), wk = 0.0208333 k( 21) = ( 0.2500000 0.1941214 -0.1529356), wk = 0.0208333 k( 22) = ( 0.2500000 0.1941214 0.0938341), wk = 0.0208333 k( 23) = ( 0.2500000 0.1941214 0.3406038), wk = 0.0208333 k( 24) = ( 0.2500000 0.1941214 -0.8932447), wk = 0.0208333 k( 25) = ( 0.2500000 0.1941214 -0.6464750), wk = 0.0208333 k( 26) = ( 0.2500000 0.1941214 -0.3997053), wk = 0.0208333 k( 27) = ( 0.2500000 -0.5800058 0.0764678), wk = 0.0208333 k( 28) = ( 0.2500000 -0.5800058 0.3232375), wk = 0.0208333 k( 29) = ( 0.2500000 -0.5800058 0.5700072), wk = 0.0208333 k( 30) = ( 0.2500000 -0.5800058 -0.6638413), wk = 0.0208333 k( 31) = ( 0.2500000 -0.5800058 -0.4170716), wk = 0.0208333 k( 32) = ( 0.2500000 -0.5800058 -0.1703019), wk = 0.0208333 k( 33) = ( 0.2500000 -0.3219634 -0.0000000), wk = 0.0208333 k( 34) = ( 0.2500000 -0.3219634 0.2467697), wk = 0.0208333 k( 35) = ( 0.2500000 -0.3219634 0.4935394), wk = 0.0208333 k( 36) = ( 0.2500000 -0.3219634 -0.7403091), wk = 0.0208333 k( 37) = ( 0.2500000 -0.3219634 -0.4935394), wk = 0.0208333 k( 38) = ( 0.2500000 -0.3219634 -0.2467697), wk = 0.0208333 k( 39) = ( -0.5000000 0.1278420 0.1529356), wk = 0.0104167 k( 40) = ( -0.5000000 0.1278420 0.3997053), wk = 0.0208333 k( 41) = ( -0.5000000 0.1278420 0.6464750), wk = 0.0208333 k( 42) = ( -0.5000000 0.1278420 -0.5873735), wk = 0.0104167 k( 43) = ( -0.5000000 0.3858844 0.0764678), wk = 0.0208333 k( 44) = ( -0.5000000 0.3858844 0.3232375), wk = 0.0208333 k( 45) = ( -0.5000000 0.3858844 0.5700072), wk = 0.0208333 k( 46) = ( -0.5000000 0.3858844 -0.6638413), wk = 0.0208333 k( 47) = ( -0.5000000 0.3858844 -0.4170716), wk = 0.0208333 k( 48) = ( -0.5000000 0.3858844 -0.1703019), wk = 0.0208333 k( 49) = ( -0.5000000 -0.3882429 0.3058713), wk = 0.0104167 k( 50) = ( -0.5000000 -0.3882429 0.5526410), wk = 0.0208333 k( 51) = ( -0.5000000 -0.3882429 0.7994107), wk = 0.0208333 k( 52) = ( -0.5000000 -0.3882429 -0.4344379), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0208333 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0208333 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0208333 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0208333 k( 10) = ( 0.0000000 0.2500000 -0.1666667), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 12) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0208333 k( 13) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0208333 k( 14) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 15) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0208333 k( 16) = ( 0.2500000 0.0000000 0.1666667), wk = 0.0208333 k( 17) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0208333 k( 18) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0208333 k( 19) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0208333 k( 20) = ( 0.2500000 0.0000000 -0.1666667), wk = 0.0208333 k( 21) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 22) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0208333 k( 23) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0208333 k( 24) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0208333 k( 25) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0208333 k( 26) = ( 0.2500000 0.2500000 -0.1666667), wk = 0.0208333 k( 27) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0208333 k( 29) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0208333 k( 30) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0208333 k( 31) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0208333 k( 32) = ( 0.2500000 -0.5000000 -0.1666667), wk = 0.0208333 k( 33) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0208333 k( 34) = ( 0.2500000 -0.2500000 0.1666667), wk = 0.0208333 k( 35) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0208333 k( 36) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0208333 k( 37) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0208333 k( 38) = ( 0.2500000 -0.2500000 -0.1666667), wk = 0.0208333 k( 39) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 40) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0208333 k( 41) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0208333 k( 42) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0104167 k( 43) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0208333 k( 44) = ( -0.5000000 0.2500000 0.1666667), wk = 0.0208333 k( 45) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0208333 k( 46) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0208333 k( 47) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0208333 k( 48) = ( -0.5000000 0.2500000 -0.1666667), wk = 0.0208333 k( 49) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 50) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 51) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 52) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 106741 G-vectors FFT dimensions: ( 72, 72, 54) Smooth grid: 42403 G-vectors FFT dimensions: ( 50, 50, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 156, 58) NL pseudopotentials 0.19 Mb ( 78, 158) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1482) G-vector shells 0.01 Mb ( 1460) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.55 Mb ( 156, 232) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.28 Mb ( 158, 2, 58) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 47.95379, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 54.4 Mb Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.34E-04, avg # of iterations = 3.8 total cpu time spent up to now is 29.4 secs total energy = -230.46905442 Ry Harris-Foulkes estimate = -230.55615971 Ry estimated scf accuracy < 0.15246009 Ry iteration # 2 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-04, avg # of iterations = 3.2 total cpu time spent up to now is 42.1 secs total energy = -230.47686437 Ry Harris-Foulkes estimate = -230.56257671 Ry estimated scf accuracy < 0.17109785 Ry iteration # 3 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-04, avg # of iterations = 2.1 total cpu time spent up to now is 52.4 secs total energy = -230.51817077 Ry Harris-Foulkes estimate = -230.52191372 Ry estimated scf accuracy < 0.00959102 Ry iteration # 4 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-05, avg # of iterations = 3.6 total cpu time spent up to now is 64.6 secs total energy = -230.52007590 Ry Harris-Foulkes estimate = -230.52024576 Ry estimated scf accuracy < 0.00044033 Ry iteration # 5 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-07, avg # of iterations = 4.0 total cpu time spent up to now is 76.7 secs total energy = -230.52018240 Ry Harris-Foulkes estimate = -230.52018470 Ry estimated scf accuracy < 0.00002480 Ry iteration # 6 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-08, avg # of iterations = 2.0 total cpu time spent up to now is 86.6 secs total energy = -230.52019022 Ry Harris-Foulkes estimate = -230.52018971 Ry estimated scf accuracy < 0.00000225 Ry iteration # 7 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-09, avg # of iterations = 2.0 total cpu time spent up to now is 96.8 secs total energy = -230.52019088 Ry Harris-Foulkes estimate = -230.52019083 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-10, avg # of iterations = 3.0 total cpu time spent up to now is 109.2 secs total energy = -230.52019093 Ry Harris-Foulkes estimate = -230.52019093 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-11, avg # of iterations = 2.0 total cpu time spent up to now is 119.6 secs total energy = -230.52019094 Ry Harris-Foulkes estimate = -230.52019095 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 35.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-11, avg # of iterations = 2.0 total cpu time spent up to now is 129.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5333 PWs) bands (ev): -21.5905 -21.5905 -21.5739 -21.5739 -9.0143 -9.0143 -8.2977 -8.2977 -6.8978 -6.8978 -6.4875 -6.4875 -6.3366 -6.3366 -6.2357 -6.2357 -5.7668 -5.7668 -5.4422 -5.4422 -5.4251 -5.4251 -5.3955 -5.3955 -5.3220 -5.3220 0.4274 0.4274 0.5227 0.5227 0.9820 0.9820 2.4935 2.4935 2.5002 2.5002 2.5770 2.5770 2.6789 2.6789 3.4407 3.4407 3.6331 3.6331 3.8362 3.8362 4.6223 4.6223 5.1878 5.1878 6.5671 6.5671 7.1230 7.1230 7.5069 7.5069 8.1696 8.1696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2468 ( 5307 PWs) bands (ev): -21.5891 -21.5891 -21.5747 -21.5747 -8.9161 -8.9161 -8.3220 -8.3220 -6.8397 -6.8397 -6.7857 -6.7857 -6.3375 -6.3375 -6.2718 -6.2718 -5.6807 -5.6807 -5.4924 -5.4924 -5.4609 -5.4609 -5.3981 -5.3981 -5.1555 -5.1555 0.3783 0.3783 0.6179 0.6179 0.9718 0.9718 2.0607 2.0607 2.5215 2.5215 2.7815 2.7815 2.9658 2.9658 3.3644 3.3644 3.4642 3.4642 3.8270 3.8270 4.4124 4.4124 5.9500 5.9500 6.5746 6.5746 7.0333 7.0333 7.1742 7.1742 8.6707 8.6707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4935 ( 5314 PWs) bands (ev): -21.5856 -21.5856 -21.5771 -21.5771 -8.6297 -8.6297 -8.3623 -8.3623 -7.4621 -7.4621 -6.6009 -6.6009 -6.3516 -6.3516 -6.2961 -6.2961 -5.6109 -5.6109 -5.5327 -5.5327 -5.4922 -5.4922 -5.3978 -5.3978 -4.9870 -4.9870 0.3444 0.3444 0.4653 0.4653 1.2314 1.2314 1.3634 1.3634 2.4890 2.4890 2.8917 2.8917 3.3276 3.3276 3.6138 3.6138 3.8997 3.8997 3.9377 3.9377 4.1543 4.1543 5.9924 5.9924 6.4688 6.4688 6.9129 6.9129 7.1534 7.1534 9.0931 9.0931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7403 ( 5312 PWs) bands (ev): -21.5821 -21.5821 -21.5801 -21.5801 -8.3790 -8.3790 -8.2989 -8.2989 -7.9336 -7.9336 -6.4895 -6.4895 -6.3582 -6.3582 -6.3221 -6.3221 -5.5844 -5.5844 -5.5603 -5.5603 -5.4487 -5.4487 -5.4427 -5.4427 -4.9288 -4.9288 0.3050 0.3050 0.5740 0.5740 0.7128 0.7128 1.5018 1.5018 2.4133 2.4133 3.0463 3.0463 3.5000 3.5000 3.7883 3.7883 4.1072 4.1072 4.1277 4.1277 4.4763 4.4763 5.0793 5.0793 6.3319 6.3319 6.9234 6.9234 7.4750 7.4750 8.9996 8.9997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2580-0.0765 ( 5306 PWs) bands (ev): -21.5891 -21.5891 -21.5752 -21.5752 -8.9795 -8.9795 -8.3942 -8.3942 -6.8274 -6.8274 -6.5210 -6.5210 -6.3050 -6.3050 -6.2565 -6.2565 -5.7446 -5.7446 -5.4734 -5.4734 -5.4291 -5.4291 -5.3938 -5.3938 -5.2601 -5.2601 0.4258 0.4258 0.6912 0.6912 1.1306 1.1306 1.9388 1.9388 2.4713 2.4713 2.6479 2.6479 2.7601 2.7601 3.2175 3.2175 3.6321 3.6321 3.8885 3.8885 4.2671 4.2671 5.5649 5.5649 6.7485 6.7485 7.0120 7.0120 7.2979 7.2979 8.6424 8.6424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2580 0.1703 ( 5325 PWs) bands (ev): -21.5890 -21.5890 -21.5748 -21.5748 -8.9291 -8.9291 -8.3051 -8.3051 -6.9938 -6.9938 -6.6702 -6.6702 -6.3516 -6.3516 -6.2723 -6.2723 -5.6946 -5.6946 -5.4723 -5.4723 -5.4370 -5.4370 -5.4039 -5.4039 -5.0750 -5.0750 0.4012 0.4012 0.5246 0.5246 0.9387 0.9387 2.2545 2.2545 2.4538 2.4538 2.5639 2.5639 2.9834 2.9834 3.3400 3.3400 3.5584 3.5584 3.9738 3.9738 4.3345 4.3345 5.3072 5.3072 6.7187 6.7187 6.9764 6.9764 7.3590 7.3590 8.8481 8.8481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2580 0.4171 ( 5294 PWs) bands (ev): -21.5867 -21.5867 -21.5759 -21.5759 -8.6980 -8.6980 -8.2969 -8.2969 -7.3374 -7.3374 -6.8509 -6.8509 -6.3446 -6.3446 -6.2732 -6.2732 -5.6220 -5.6220 -5.4949 -5.4949 -5.4626 -5.4626 -5.4015 -5.4015 -4.8836 -4.8836 0.3516 0.3516 0.5012 0.5012 0.9670 0.9670 1.6375 1.6375 2.4729 2.4729 2.6453 2.6453 3.2485 3.2485 3.6005 3.6005 3.7655 3.7655 3.9012 3.9012 4.2232 4.2232 6.2283 6.2283 6.5187 6.5187 6.7666 6.7666 7.1228 7.1228 9.4274 9.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2580-0.8168 ( 5297 PWs) bands (ev): -21.5838 -21.5838 -21.5782 -21.5782 -8.4060 -8.4060 -8.3444 -8.3444 -7.8128 -7.8128 -6.7079 -6.7079 -6.3329 -6.3329 -6.2703 -6.2703 -5.5536 -5.5536 -5.5100 -5.5100 -5.4654 -5.4654 -5.3978 -5.3978 -4.8938 -4.8938 0.3351 0.3351 0.5414 0.5414 0.8450 0.8450 1.3313 1.3313 2.4878 2.4878 2.7823 2.7823 3.3900 3.3900 3.7129 3.7129 3.8903 3.8903 4.1812 4.1812 4.4023 4.4023 5.5510 5.5510 6.5595 6.5595 6.8723 6.8723 7.2698 7.2698 9.3445 9.3445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2580-0.5700 ( 5303 PWs) bands (ev): -21.5838 -21.5838 -21.5788 -21.5788 -8.5777 -8.5777 -8.4063 -8.4063 -7.5826 -7.5826 -6.5661 -6.5661 -6.3232 -6.3232 -6.2720 -6.2720 -5.5593 -5.5593 -5.5041 -5.5041 -5.4306 -5.4306 -5.4003 -5.4003 -5.0473 -5.0473 0.3674 0.3674 0.5204 0.5204 0.8387 0.8387 1.6225 1.6225 2.4740 2.4740 2.7091 2.7091 3.4210 3.4210 3.6364 3.6364 3.8081 3.8081 4.1056 4.1056 4.3346 4.3346 5.2671 5.2671 6.6311 6.6311 6.9667 6.9667 7.2397 7.2397 9.1500 9.1500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2580-0.3232 ( 5306 PWs) bands (ev): -21.5870 -21.5870 -21.5767 -21.5767 -8.8465 -8.8465 -8.4548 -8.4548 -6.9883 -6.9883 -6.6060 -6.6060 -6.2978 -6.2978 -6.2632 -6.2632 -5.6211 -5.6211 -5.5021 -5.5021 -5.4472 -5.4472 -5.3913 -5.3913 -5.2020 -5.2020 0.3440 0.3440 0.7545 0.7545 1.3252 1.3252 1.5066 1.5066 2.3963 2.3963 2.6429 2.6429 3.0707 3.0707 3.4027 3.4027 3.5434 3.5434 3.8909 3.8909 4.1204 4.1204 6.2319 6.2319 6.5204 6.5204 6.8819 6.8819 7.1385 7.1385 8.9016 8.9016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5161 0.1529 ( 5304 PWs) bands (ev): -21.5873 -21.5873 -21.5769 -21.5769 -8.9342 -8.9342 -8.4945 -8.4945 -6.7601 -6.7601 -6.5622 -6.5622 -6.2759 -6.2759 -6.2724 -6.2724 -5.7188 -5.7188 -5.5006 -5.5006 -5.4027 -5.4027 -5.3985 -5.3985 -5.2279 -5.2279 0.4214 0.4214 1.1111 1.1111 1.1323 1.1323 1.5047 1.5047 2.4399 2.4399 2.5917 2.5917 2.9020 2.9020 2.9531 2.9531 3.7072 3.7072 3.7589 3.7589 3.9473 3.9473 6.2541 6.2541 6.4178 6.4178 6.9892 6.9892 7.2990 7.2990 9.5818 9.5821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5161 0.3997 ( 5300 PWs) bands (ev): -21.5868 -21.5868 -21.5769 -21.5769 -8.8656 -8.8656 -8.4325 -8.4325 -7.0571 -7.0571 -6.5772 -6.5772 -6.3286 -6.3286 -6.2525 -6.2525 -5.6573 -5.6573 -5.4621 -5.4621 -5.4112 -5.4112 -5.3872 -5.3872 -5.1329 -5.1329 0.3370 0.3370 0.7378 0.7378 1.0220 1.0220 1.9847 1.9847 2.2952 2.2952 2.4701 2.4701 3.0293 3.0293 3.4167 3.4167 3.5864 3.5864 3.7813 3.7813 4.3352 4.3352 5.3903 5.3903 6.7848 6.7848 7.0086 7.0086 7.2160 7.2160 9.1788 9.1788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5161 0.6465 ( 5292 PWs) bands (ev): -21.5855 -21.5855 -21.5770 -21.5770 -8.6701 -8.6701 -8.3148 -8.3148 -7.4980 -7.4980 -6.7713 -6.7713 -6.3129 -6.3129 -6.2585 -6.2585 -5.5781 -5.5781 -5.4669 -5.4669 -5.4121 -5.4121 -5.3943 -5.3943 -4.9348 -4.9348 0.3912 0.3912 0.4945 0.4945 0.7958 0.7958 1.7147 1.7147 2.3251 2.3251 2.6662 2.6662 3.3700 3.3700 3.5312 3.5312 3.6219 3.6219 4.0330 4.0330 4.5109 4.5109 5.3903 5.3903 6.6230 6.6230 6.9624 6.9624 7.2509 7.2509 9.2007 9.2007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5161-0.5874 ( 5284 PWs) bands (ev): -21.5848 -21.5848 -21.5771 -21.5771 -8.4326 -8.4326 -8.3778 -8.3778 -7.6710 -7.6710 -6.9213 -6.9213 -6.3022 -6.3022 -6.2501 -6.2501 -5.5226 -5.5226 -5.4687 -5.4687 -5.4275 -5.4275 -5.4081 -5.4081 -4.8617 -4.8617 0.3095 0.3095 0.6106 0.6106 1.0544 1.0544 1.0903 1.0903 2.4246 2.4246 2.6143 2.6143 3.2502 3.2502 3.6227 3.6227 3.9703 3.9703 4.0438 4.0438 4.3633 4.3633 6.2250 6.2250 6.4260 6.4260 6.8034 6.8034 7.1992 7.1992 9.2930 9.2930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0639-0.0765 ( 5306 PWs) bands (ev): -21.5891 -21.5891 -21.5752 -21.5752 -8.9795 -8.9795 -8.3942 -8.3942 -6.8274 -6.8274 -6.5210 -6.5210 -6.3050 -6.3050 -6.2565 -6.2565 -5.7446 -5.7446 -5.4734 -5.4734 -5.4291 -5.4291 -5.3938 -5.3938 -5.2601 -5.2601 0.4258 0.4258 0.6912 0.6912 1.1306 1.1306 1.9388 1.9388 2.4713 2.4713 2.6479 2.6479 2.7601 2.7601 3.2175 3.2175 3.6321 3.6321 3.8885 3.8885 4.2671 4.2671 5.5649 5.5649 6.7485 6.7485 7.0120 7.0120 7.2979 7.2979 8.6424 8.6424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0639 0.1703 ( 5325 PWs) bands (ev): -21.5890 -21.5890 -21.5748 -21.5748 -8.9291 -8.9291 -8.3051 -8.3051 -6.9938 -6.9938 -6.6702 -6.6702 -6.3516 -6.3516 -6.2723 -6.2723 -5.6946 -5.6946 -5.4723 -5.4723 -5.4370 -5.4370 -5.4039 -5.4039 -5.0750 -5.0750 0.4012 0.4012 0.5246 0.5246 0.9387 0.9387 2.2545 2.2545 2.4538 2.4538 2.5639 2.5639 2.9834 2.9834 3.3400 3.3400 3.5584 3.5584 3.9738 3.9738 4.3345 4.3345 5.3072 5.3072 6.7188 6.7188 6.9764 6.9764 7.3590 7.3590 8.8480 8.8481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0639 0.4171 ( 5294 PWs) bands (ev): -21.5867 -21.5867 -21.5759 -21.5759 -8.6980 -8.6980 -8.2969 -8.2969 -7.3374 -7.3374 -6.8508 -6.8508 -6.3446 -6.3446 -6.2732 -6.2732 -5.6220 -5.6220 -5.4949 -5.4949 -5.4626 -5.4626 -5.4015 -5.4015 -4.8836 -4.8836 0.3516 0.3516 0.5012 0.5012 0.9670 0.9670 1.6375 1.6375 2.4729 2.4729 2.6453 2.6453 3.2485 3.2485 3.6005 3.6005 3.7655 3.7655 3.9011 3.9011 4.2232 4.2232 6.2283 6.2283 6.5187 6.5187 6.7666 6.7666 7.1228 7.1228 9.4273 9.4274 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0639-0.8168 ( 5297 PWs) bands (ev): -21.5838 -21.5838 -21.5782 -21.5782 -8.4060 -8.4060 -8.3444 -8.3444 -7.8128 -7.8128 -6.7079 -6.7079 -6.3329 -6.3329 -6.2703 -6.2703 -5.5536 -5.5536 -5.5100 -5.5100 -5.4654 -5.4654 -5.3978 -5.3978 -4.8938 -4.8938 0.3351 0.3351 0.5414 0.5414 0.8450 0.8450 1.3313 1.3313 2.4878 2.4878 2.7823 2.7823 3.3900 3.3900 3.7129 3.7129 3.8903 3.8903 4.1811 4.1811 4.4023 4.4023 5.5510 5.5510 6.5595 6.5595 6.8723 6.8723 7.2698 7.2698 9.3445 9.3445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0639-0.5700 ( 5303 PWs) bands (ev): -21.5838 -21.5838 -21.5788 -21.5788 -8.5777 -8.5777 -8.4064 -8.4064 -7.5826 -7.5826 -6.5661 -6.5661 -6.3232 -6.3232 -6.2720 -6.2720 -5.5593 -5.5593 -5.5041 -5.5041 -5.4306 -5.4306 -5.4003 -5.4003 -5.0473 -5.0473 0.3674 0.3674 0.5204 0.5204 0.8386 0.8386 1.6225 1.6225 2.4740 2.4740 2.7091 2.7091 3.4210 3.4210 3.6364 3.6364 3.8081 3.8081 4.1056 4.1056 4.3346 4.3346 5.2671 5.2671 6.6311 6.6311 6.9667 6.9667 7.2397 7.2397 9.1500 9.1500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0639-0.3232 ( 5306 PWs) bands (ev): -21.5870 -21.5870 -21.5767 -21.5767 -8.8465 -8.8465 -8.4548 -8.4548 -6.9883 -6.9883 -6.6060 -6.6060 -6.2978 -6.2978 -6.2632 -6.2632 -5.6211 -5.6211 -5.5021 -5.5021 -5.4472 -5.4472 -5.3913 -5.3913 -5.2020 -5.2020 0.3441 0.3441 0.7545 0.7545 1.3252 1.3252 1.5066 1.5066 2.3963 2.3963 2.6429 2.6429 3.0707 3.0707 3.4027 3.4027 3.5433 3.5433 3.8909 3.8909 4.1204 4.1204 6.2319 6.2319 6.5204 6.5204 6.8819 6.8819 7.1385 7.1385 8.9016 8.9016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1941-0.1529 ( 5292 PWs) bands (ev): -21.5881 -21.5881 -21.5760 -21.5760 -8.9352 -8.9352 -8.4947 -8.4947 -6.7600 -6.7600 -6.5494 -6.5494 -6.2981 -6.2981 -6.2466 -6.2466 -5.7442 -5.7442 -5.4903 -5.4903 -5.4118 -5.4118 -5.3772 -5.3772 -5.2423 -5.2423 0.4503 0.4503 0.8279 0.8279 1.2884 1.2884 1.6750 1.6750 2.2141 2.2141 2.4973 2.4973 2.8248 2.8248 3.2027 3.2027 3.6363 3.6363 3.9007 3.9007 4.3829 4.3829 6.0495 6.0495 6.3318 6.3318 6.9068 6.9068 7.1505 7.1505 8.8357 8.8357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1941 0.0938 ( 5320 PWs) bands (ev): -21.5893 -21.5893 -21.5744 -21.5744 -8.9336 -8.9336 -8.3232 -8.3232 -6.8448 -6.8448 -6.8281 -6.8281 -6.3765 -6.3765 -6.2542 -6.2542 -5.7134 -5.7134 -5.4780 -5.4780 -5.4202 -5.4202 -5.3669 -5.3669 -5.0255 -5.0255 0.4337 0.4337 0.5556 0.5556 0.9311 0.9311 2.0545 2.0545 2.2929 2.2929 2.7137 2.7137 2.8546 2.8546 3.3145 3.3145 3.6860 3.6860 4.0873 4.0873 4.3905 4.3905 5.2164 5.2164 6.4760 6.4760 7.1105 7.1105 7.2885 7.2885 8.9864 8.9864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1941 0.3406 ( 5301 PWs) bands (ev): -21.5883 -21.5883 -21.5743 -21.5743 -8.7753 -8.7753 -8.1882 -8.1882 -7.2708 -7.2708 -6.9721 -6.9721 -6.3960 -6.3960 -6.2591 -6.2591 -5.6842 -5.6842 -5.5003 -5.5003 -5.4218 -5.4218 -5.3802 -5.3802 -4.7606 -4.7606 0.2720 0.2720 0.5202 0.5202 0.7062 0.7062 2.1434 2.1434 2.3147 2.3147 2.6783 2.6783 3.0832 3.0832 3.5685 3.5685 3.8460 3.8460 4.0680 4.0680 4.1900 4.1900 5.5100 5.5100 6.3620 6.3620 7.1001 7.1001 7.1708 7.1708 9.4832 9.4832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1941-0.8932 ( 5308 PWs) bands (ev): -21.5858 -21.5858 -21.5762 -21.5762 -8.5148 -8.5148 -8.2809 -8.2809 -7.7162 -7.7162 -6.7734 -6.7734 -6.3753 -6.3753 -6.2518 -6.2518 -5.6391 -5.6391 -5.5060 -5.5060 -5.4274 -5.4274 -5.3838 -5.3838 -4.7799 -4.7799 0.3093 0.3093 0.5626 0.5626 0.8433 0.8433 1.3552 1.3552 2.2997 2.2997 2.8412 2.8412 3.4160 3.4160 3.7790 3.7790 3.8743 3.8743 4.0106 4.0106 4.2244 4.2244 6.0519 6.0519 6.3798 6.3798 6.6410 6.6410 7.2556 7.2556 9.6126 9.6126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1941-0.6465 ( 5297 PWs) bands (ev): -21.5831 -21.5831 -21.5794 -21.5794 -8.5150 -8.5150 -8.4591 -8.4591 -7.6963 -7.6963 -6.4446 -6.4446 -6.3236 -6.3236 -6.2617 -6.2617 -5.5482 -5.5482 -5.4746 -5.4746 -5.4556 -5.4556 -5.3799 -5.3799 -5.0752 -5.0752 0.4848 0.4848 0.6320 0.6320 0.7850 0.7850 1.1735 1.1735 2.6238 2.6238 2.9327 2.9327 3.2325 3.2325 3.6333 3.6333 3.8514 3.8514 4.0669 4.0669 4.3249 4.3249 5.3025 5.3025 6.5053 6.5053 6.8272 6.8272 7.3321 7.3321 9.1569 9.1569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1941-0.3997 ( 5296 PWs) bands (ev): -21.5850 -21.5850 -21.5786 -21.5786 -8.7773 -8.7773 -8.5490 -8.5490 -7.1908 -7.1908 -6.3678 -6.3678 -6.2811 -6.2811 -6.2351 -6.2351 -5.5521 -5.5521 -5.4629 -5.4629 -5.4416 -5.4416 -5.3723 -5.3723 -5.3502 -5.3502 0.3453 0.3453 0.7442 0.7442 1.1949 1.1949 1.6517 1.6517 2.2099 2.2099 2.7887 2.7887 2.9370 2.9370 3.5246 3.5246 3.6140 3.6140 4.0000 4.0000 4.1775 4.1775 5.5858 5.5858 6.6464 6.6464 6.7962 6.7962 7.1113 7.1113 8.9277 8.9278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5800 0.0765 ( 5303 PWs) bands (ev): -21.5861 -21.5861 -21.5780 -21.5780 -8.8975 -8.8975 -8.5593 -8.5593 -6.9236 -6.9236 -6.3751 -6.3751 -6.2985 -6.2985 -6.2213 -6.2213 -5.7293 -5.7293 -5.4754 -5.4754 -5.4036 -5.4036 -5.3725 -5.3725 -5.2480 -5.2480 0.4069 0.4069 0.9938 0.9938 1.2098 1.2098 1.6439 1.6439 2.2947 2.2947 2.4425 2.4425 2.7901 2.7901 3.1168 3.1168 3.7198 3.7198 3.8777 3.8777 4.0832 4.0832 5.7695 5.7695 6.5256 6.5256 6.9240 6.9240 7.0889 7.0889 9.1741 9.1741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5800 0.3232 ( 5301 PWs) bands (ev): -21.5873 -21.5873 -21.5762 -21.5762 -8.8652 -8.8652 -8.4567 -8.4567 -6.9999 -6.9999 -6.6399 -6.6399 -6.3417 -6.3417 -6.2386 -6.2386 -5.6786 -5.6786 -5.4661 -5.4661 -5.4096 -5.4096 -5.3629 -5.3629 -5.0691 -5.0691 0.4778 0.4778 0.7764 0.7764 1.0171 1.0171 1.5749 1.5749 2.3244 2.3244 2.6890 2.6890 2.7981 2.7981 3.3439 3.3439 3.5194 3.5194 3.8589 3.8589 4.3223 4.3223 5.7904 5.7904 6.6054 6.6054 6.9323 6.9323 7.1519 7.1519 9.4579 9.4579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5800 0.5700 ( 5293 PWs) bands (ev): -21.5874 -21.5874 -21.5751 -21.5751 -8.7392 -8.7392 -8.2529 -8.2529 -7.3688 -7.3688 -6.9179 -6.9179 -6.3640 -6.3640 -6.2423 -6.2423 -5.6515 -5.6515 -5.4583 -5.4583 -5.4100 -5.4100 -5.3605 -5.3605 -4.7933 -4.7933 0.2524 0.2524 0.5670 0.5670 0.7351 0.7351 1.8870 1.8870 2.2776 2.2776 2.6149 2.6149 3.2214 3.2214 3.5124 3.5124 3.7572 3.7572 4.1680 4.1680 4.4292 4.4292 5.0593 5.0593 6.6162 6.6162 7.0627 7.0627 7.1901 7.1901 9.3504 9.3504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5800-0.6638 ( 5292 PWs) bands (ev): -21.5864 -21.5864 -21.5756 -21.5756 -8.5813 -8.5813 -8.2210 -8.2210 -7.6356 -7.6356 -6.9693 -6.9693 -6.3473 -6.3473 -6.2383 -6.2383 -5.6208 -5.6208 -5.4628 -5.4628 -5.4098 -5.4098 -5.3700 -5.3700 -4.7301 -4.7301 0.2417 0.2417 0.5666 0.5666 0.6895 0.6895 1.6692 1.6692 2.1936 2.1936 2.6391 2.6391 3.3971 3.3971 3.6487 3.6487 3.9903 3.9903 4.0717 4.0717 4.2481 4.2481 5.5517 5.5517 6.5059 6.5059 6.9887 6.9887 7.1943 7.1943 9.5661 9.5661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5800-0.4171 ( 5280 PWs) bands (ev): -21.5851 -21.5851 -21.5774 -21.5774 -8.5968 -8.5968 -8.4202 -8.4202 -7.5575 -7.5575 -6.6914 -6.6914 -6.3082 -6.3082 -6.2321 -6.2321 -5.5679 -5.5679 -5.4523 -5.4523 -5.4283 -5.4283 -5.3664 -5.3664 -4.9593 -4.9593 0.4710 0.4710 0.6348 0.6348 0.9697 0.9697 1.0868 1.0868 2.4505 2.4505 2.6494 2.6494 3.2970 3.2970 3.5445 3.5445 3.7297 3.7297 3.9668 3.9668 4.3105 4.3105 6.0438 6.0438 6.2902 6.2902 6.8057 6.8057 7.2596 7.2596 9.4242 9.4242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5800-0.1703 ( 5300 PWs) bands (ev): -21.5847 -21.5847 -21.5789 -21.5789 -8.8013 -8.8013 -8.5251 -8.5251 -7.2290 -7.2290 -6.3769 -6.3769 -6.2752 -6.2752 -6.2458 -6.2458 -5.6045 -5.6045 -5.4556 -5.4556 -5.4101 -5.4101 -5.3701 -5.3701 -5.2351 -5.2351 0.4076 0.4076 0.7960 0.7960 0.9738 0.9738 1.6666 1.6666 2.3407 2.3407 2.5896 2.5896 3.0277 3.0277 3.4422 3.4422 3.5712 3.5712 3.8045 3.8045 4.3892 4.3892 5.3308 5.3308 6.6284 6.6284 6.8997 6.8997 7.1067 7.1067 9.2062 9.2062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3220-0.0000 ( 5313 PWs) bands (ev): -21.5874 -21.5874 -21.5768 -21.5768 -8.9537 -8.9537 -8.4495 -8.4495 -6.9607 -6.9607 -6.3700 -6.3700 -6.3014 -6.3014 -6.2365 -6.2365 -5.7337 -5.7337 -5.4660 -5.4660 -5.4266 -5.4266 -5.3818 -5.3818 -5.2595 -5.2595 0.3901 0.3901 0.7510 0.7510 1.1887 1.1887 2.0163 2.0163 2.1494 2.1494 2.7422 2.7422 2.8933 2.8933 3.0687 3.0687 3.7005 3.7005 3.8366 3.8366 4.1126 4.1126 5.2820 5.2820 6.7733 6.7733 7.0489 7.0489 7.2569 7.2569 9.0846 9.0846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3220 0.2468 ( 5313 PWs) bands (ev): -21.5868 -21.5868 -21.5769 -21.5769 -8.8608 -8.8608 -8.4417 -8.4417 -7.0505 -7.0505 -6.5819 -6.5819 -6.2945 -6.2945 -6.2699 -6.2699 -5.6469 -5.6469 -5.4831 -5.4831 -5.4268 -5.4268 -5.3976 -5.3976 -5.1155 -5.1155 0.4222 0.4222 0.7535 0.7535 1.0911 1.0911 1.5823 1.5823 2.4266 2.4266 2.7336 2.7336 2.9360 2.9360 3.2905 3.2905 3.5417 3.5417 3.7837 3.7837 4.2086 4.2086 5.9543 5.9543 6.3988 6.3988 7.0711 7.0711 7.2386 7.2386 9.3256 9.3256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3220 0.4935 ( 5304 PWs) bands (ev): -21.5855 -21.5855 -21.5771 -21.5771 -8.6281 -8.6281 -8.3965 -8.3965 -7.4065 -7.4065 -6.8254 -6.8254 -6.3061 -6.3061 -6.2630 -6.2630 -5.5773 -5.5773 -5.4679 -5.4679 -5.4253 -5.4253 -5.3961 -5.3961 -4.9241 -4.9241 0.3135 0.3135 0.6214 0.6214 0.9548 0.9548 1.5010 1.5010 2.2902 2.2902 2.6185 2.6185 3.3545 3.3545 3.5242 3.5242 3.7147 3.7147 3.9638 3.9638 4.3874 4.3874 5.7427 5.7427 6.7028 6.7028 6.8992 6.8992 7.1548 7.1548 9.3666 9.3666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3220-0.7403 ( 5298 PWs) bands (ev): -21.5848 -21.5848 -21.5772 -21.5772 -8.5275 -8.5275 -8.2199 -8.2199 -7.7712 -7.7712 -6.8576 -6.8576 -6.3137 -6.3137 -6.2659 -6.2659 -5.5666 -5.5666 -5.4736 -5.4736 -5.4121 -5.4121 -5.3925 -5.3925 -4.8320 -4.8320 0.2877 0.2877 0.5453 0.5453 0.6475 0.6475 1.6923 1.6923 2.3399 2.3399 2.5875 2.5875 3.2465 3.2465 3.7685 3.7685 4.1296 4.1296 4.2026 4.2026 4.4236 4.4236 5.0316 5.0316 6.7247 6.7247 7.0236 7.0236 7.2392 7.2392 9.5859 9.5859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3220-0.4935 ( 5304 PWs) bands (ev): -21.5855 -21.5855 -21.5771 -21.5771 -8.6281 -8.6281 -8.3966 -8.3966 -7.4065 -7.4065 -6.8254 -6.8254 -6.3061 -6.3061 -6.2630 -6.2630 -5.5773 -5.5773 -5.4679 -5.4679 -5.4253 -5.4253 -5.3961 -5.3961 -4.9241 -4.9241 0.3135 0.3135 0.6214 0.6214 0.9548 0.9548 1.5010 1.5010 2.2902 2.2902 2.6185 2.6185 3.3545 3.3545 3.5242 3.5242 3.7148 3.7148 3.9638 3.9638 4.3874 4.3874 5.7427 5.7427 6.7028 6.7028 6.8992 6.8992 7.1548 7.1548 9.3666 9.3666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3220-0.2468 ( 5313 PWs) bands (ev): -21.5868 -21.5868 -21.5769 -21.5769 -8.8607 -8.8607 -8.4417 -8.4417 -7.0505 -7.0505 -6.5819 -6.5819 -6.2945 -6.2945 -6.2699 -6.2699 -5.6469 -5.6469 -5.4831 -5.4831 -5.4268 -5.4268 -5.3976 -5.3976 -5.1155 -5.1155 0.4222 0.4222 0.7535 0.7535 1.0911 1.0911 1.5823 1.5823 2.4266 2.4266 2.7336 2.7336 2.9360 2.9360 3.2905 3.2905 3.5417 3.5417 3.7837 3.7837 4.2086 4.2086 5.9543 5.9543 6.3988 6.3988 7.0711 7.0711 7.2386 7.2386 9.3256 9.3256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1278 0.1529 ( 5304 PWs) bands (ev): -21.5873 -21.5873 -21.5769 -21.5769 -8.9342 -8.9342 -8.4945 -8.4945 -6.7601 -6.7601 -6.5622 -6.5622 -6.2759 -6.2759 -6.2724 -6.2724 -5.7188 -5.7188 -5.5006 -5.5006 -5.4027 -5.4027 -5.3985 -5.3985 -5.2279 -5.2279 0.4214 0.4214 1.1111 1.1111 1.1323 1.1323 1.5048 1.5048 2.4399 2.4399 2.5917 2.5917 2.9019 2.9019 2.9531 2.9531 3.7072 3.7072 3.7589 3.7589 3.9473 3.9473 6.2541 6.2541 6.4179 6.4179 6.9892 6.9892 7.2990 7.2990 9.5814 9.5817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1278 0.3997 ( 5300 PWs) bands (ev): -21.5868 -21.5868 -21.5769 -21.5769 -8.8656 -8.8656 -8.4325 -8.4325 -7.0571 -7.0571 -6.5772 -6.5772 -6.3286 -6.3286 -6.2525 -6.2525 -5.6573 -5.6573 -5.4621 -5.4621 -5.4112 -5.4112 -5.3872 -5.3872 -5.1329 -5.1329 0.3370 0.3370 0.7378 0.7378 1.0219 1.0219 1.9847 1.9847 2.2952 2.2952 2.4701 2.4701 3.0293 3.0293 3.4167 3.4167 3.5864 3.5864 3.7813 3.7813 4.3351 4.3351 5.3903 5.3903 6.7849 6.7849 7.0086 7.0086 7.2160 7.2160 9.1788 9.1788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1278 0.6465 ( 5292 PWs) bands (ev): -21.5855 -21.5855 -21.5770 -21.5770 -8.6701 -8.6701 -8.3148 -8.3148 -7.4980 -7.4980 -6.7713 -6.7713 -6.3129 -6.3129 -6.2585 -6.2585 -5.5781 -5.5781 -5.4669 -5.4669 -5.4121 -5.4121 -5.3943 -5.3943 -4.9348 -4.9348 0.3912 0.3912 0.4945 0.4945 0.7958 0.7958 1.7147 1.7147 2.3251 2.3251 2.6662 2.6662 3.3700 3.3700 3.5312 3.5312 3.6220 3.6220 4.0330 4.0330 4.5109 4.5109 5.3903 5.3903 6.6230 6.6230 6.9624 6.9624 7.2509 7.2509 9.2007 9.2007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1278-0.5874 ( 5284 PWs) bands (ev): -21.5848 -21.5848 -21.5771 -21.5771 -8.4326 -8.4326 -8.3777 -8.3777 -7.6710 -7.6710 -6.9213 -6.9213 -6.3022 -6.3022 -6.2501 -6.2501 -5.5226 -5.5226 -5.4687 -5.4687 -5.4275 -5.4275 -5.4081 -5.4081 -4.8617 -4.8617 0.3095 0.3095 0.6105 0.6105 1.0544 1.0544 1.0903 1.0903 2.4246 2.4246 2.6143 2.6143 3.2502 3.2502 3.6227 3.6227 3.9703 3.9703 4.0438 4.0438 4.3633 4.3633 6.2250 6.2250 6.4260 6.4260 6.8034 6.8034 7.1992 7.1992 9.2930 9.2930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3859 0.0765 ( 5303 PWs) bands (ev): -21.5861 -21.5861 -21.5780 -21.5780 -8.8975 -8.8975 -8.5593 -8.5593 -6.9236 -6.9236 -6.3751 -6.3751 -6.2985 -6.2985 -6.2213 -6.2213 -5.7293 -5.7293 -5.4754 -5.4754 -5.4036 -5.4036 -5.3725 -5.3725 -5.2480 -5.2480 0.4069 0.4069 0.9938 0.9938 1.2097 1.2097 1.6439 1.6439 2.2947 2.2947 2.4425 2.4425 2.7901 2.7901 3.1168 3.1168 3.7198 3.7198 3.8777 3.8777 4.0832 4.0832 5.7695 5.7695 6.5256 6.5256 6.9240 6.9240 7.0889 7.0889 9.1741 9.1741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3859 0.3232 ( 5301 PWs) bands (ev): -21.5873 -21.5873 -21.5762 -21.5762 -8.8652 -8.8652 -8.4567 -8.4567 -6.9998 -6.9998 -6.6400 -6.6400 -6.3417 -6.3417 -6.2386 -6.2386 -5.6786 -5.6786 -5.4661 -5.4661 -5.4096 -5.4096 -5.3629 -5.3629 -5.0691 -5.0691 0.4778 0.4778 0.7764 0.7764 1.0171 1.0171 1.5749 1.5749 2.3244 2.3244 2.6890 2.6890 2.7981 2.7981 3.3439 3.3439 3.5193 3.5193 3.8589 3.8589 4.3224 4.3224 5.7904 5.7904 6.6054 6.6054 6.9323 6.9323 7.1519 7.1519 9.4579 9.4579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3859 0.5700 ( 5293 PWs) bands (ev): -21.5874 -21.5874 -21.5751 -21.5751 -8.7391 -8.7391 -8.2529 -8.2529 -7.3688 -7.3688 -6.9179 -6.9179 -6.3640 -6.3640 -6.2423 -6.2423 -5.6515 -5.6515 -5.4583 -5.4583 -5.4100 -5.4100 -5.3605 -5.3605 -4.7933 -4.7933 0.2524 0.2524 0.5671 0.5671 0.7351 0.7351 1.8870 1.8870 2.2776 2.2776 2.6149 2.6149 3.2214 3.2214 3.5124 3.5124 3.7572 3.7572 4.1680 4.1680 4.4292 4.4292 5.0593 5.0593 6.6162 6.6162 7.0627 7.0627 7.1900 7.1900 9.3503 9.3504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3859-0.6638 ( 5292 PWs) bands (ev): -21.5864 -21.5864 -21.5756 -21.5756 -8.5813 -8.5813 -8.2210 -8.2210 -7.6356 -7.6356 -6.9693 -6.9693 -6.3473 -6.3473 -6.2383 -6.2383 -5.6208 -5.6208 -5.4628 -5.4628 -5.4098 -5.4098 -5.3700 -5.3700 -4.7301 -4.7301 0.2417 0.2417 0.5666 0.5666 0.6896 0.6896 1.6692 1.6692 2.1936 2.1936 2.6391 2.6391 3.3971 3.3971 3.6487 3.6487 3.9903 3.9903 4.0717 4.0717 4.2481 4.2481 5.5517 5.5517 6.5059 6.5059 6.9887 6.9887 7.1943 7.1943 9.5660 9.5660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3859-0.4171 ( 5280 PWs) bands (ev): -21.5851 -21.5851 -21.5774 -21.5774 -8.5968 -8.5968 -8.4202 -8.4202 -7.5576 -7.5576 -6.6914 -6.6914 -6.3082 -6.3082 -6.2321 -6.2321 -5.5679 -5.5679 -5.4523 -5.4523 -5.4283 -5.4283 -5.3664 -5.3664 -4.9593 -4.9593 0.4710 0.4710 0.6348 0.6348 0.9697 0.9697 1.0868 1.0868 2.4505 2.4505 2.6494 2.6494 3.2971 3.2971 3.5445 3.5445 3.7297 3.7297 3.9668 3.9668 4.3106 4.3106 6.0438 6.0438 6.2902 6.2902 6.8057 6.8057 7.2596 7.2596 9.4242 9.4242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3859-0.1703 ( 5300 PWs) bands (ev): -21.5847 -21.5847 -21.5789 -21.5789 -8.8013 -8.8013 -8.5251 -8.5251 -7.2290 -7.2290 -6.3769 -6.3769 -6.2752 -6.2752 -6.2458 -6.2458 -5.6045 -5.6045 -5.4556 -5.4556 -5.4101 -5.4101 -5.3701 -5.3701 -5.2351 -5.2351 0.4076 0.4076 0.7961 0.7961 0.9738 0.9738 1.6666 1.6666 2.3407 2.3407 2.5896 2.5896 3.0277 3.0277 3.4421 3.4421 3.5712 3.5712 3.8045 3.8045 4.3892 4.3892 5.3308 5.3308 6.6284 6.6284 6.8997 6.8997 7.1067 7.1067 9.2062 9.2062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3882 0.3059 ( 5296 PWs) bands (ev): -21.5843 -21.5843 -21.5797 -21.5797 -8.8414 -8.8414 -8.6424 -8.6424 -7.0137 -7.0137 -6.3261 -6.3261 -6.2345 -6.2345 -6.1963 -6.1963 -5.7329 -5.7329 -5.4251 -5.4251 -5.4092 -5.4092 -5.3611 -5.3611 -5.2772 -5.2772 0.3661 0.3661 0.9730 0.9730 1.3066 1.3066 1.6908 1.6908 2.2435 2.2435 2.2578 2.2578 2.6643 2.6643 3.2405 3.2405 3.7712 3.7712 4.0004 4.0004 4.2357 4.2357 5.3830 5.3830 6.6416 6.6416 6.6959 6.6959 6.9450 6.9450 8.6766 8.6766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3882 0.5526 ( 5292 PWs) bands (ev): -21.5856 -21.5856 -21.5779 -21.5779 -8.7971 -8.7971 -8.5515 -8.5515 -7.2022 -7.2022 -6.3949 -6.3949 -6.3180 -6.3180 -6.2226 -6.2226 -5.6339 -5.6339 -5.4664 -5.4664 -5.4037 -5.4037 -5.3478 -5.3478 -5.1541 -5.1541 0.5844 0.5844 0.7453 0.7453 1.1387 1.1387 1.2652 1.2652 2.3376 2.3376 2.7055 2.7055 2.7720 2.7720 3.3776 3.3776 3.4922 3.4922 3.9992 3.9992 4.2569 4.2569 5.9086 5.9086 6.3011 6.3011 6.7381 6.7381 7.1857 7.1857 9.1295 9.1295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3882 0.7994 ( 5283 PWs) bands (ev): -21.5870 -21.5870 -21.5754 -21.5754 -8.7021 -8.7021 -8.3188 -8.3188 -7.4651 -7.4651 -6.7996 -6.7996 -6.3711 -6.3711 -6.2146 -6.2146 -5.6528 -5.6528 -5.4433 -5.4433 -5.4014 -5.4014 -5.3363 -5.3363 -4.8225 -4.8225 0.4095 0.4095 0.5804 0.5804 0.7273 0.7273 1.5278 1.5278 2.2251 2.2251 2.7880 2.7880 3.1106 3.1106 3.5896 3.5896 3.8639 3.8639 4.0148 4.0148 4.1650 4.1650 5.6089 5.6089 6.4043 6.4043 6.9017 6.9017 7.3135 7.3135 9.6552 9.6552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3882-0.4344 ( 5286 PWs) bands (ev): -21.5875 -21.5875 -21.5743 -21.5743 -8.6503 -8.6503 -8.1497 -8.1497 -7.5711 -7.5711 -7.0494 -7.0494 -6.3945 -6.3945 -6.2219 -6.2219 -5.6742 -5.6742 -5.4506 -5.4506 -5.4050 -5.4050 -5.3342 -5.3342 -4.6276 -4.6276 0.1150 0.1150 0.5480 0.5480 0.6642 0.6642 1.8962 1.8962 1.9968 1.9968 2.7967 2.7967 3.4619 3.4619 3.7773 3.7773 3.8317 3.8317 4.0050 4.0050 4.3859 4.3859 4.9928 4.9928 6.3978 6.3978 7.0689 7.0689 7.2994 7.2994 9.6462 9.6462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 4.8066 ev ! total energy = -230.52019095 Ry Harris-Foulkes estimate = -230.52019095 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -18.68293874 Ry hartree contribution = 27.85800885 Ry xc contribution = -80.94602477 Ry ewald contribution = -158.74923629 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Rb2TeSe4.save init_run : 4.04s CPU 4.15s WALL ( 1 calls) electrons : 120.95s CPU 122.77s WALL ( 1 calls) Called by init_run: wfcinit : 3.64s CPU 3.70s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 104.37s CPU 105.89s WALL ( 11 calls) sum_band : 15.74s CPU 15.97s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 0.78s CPU 0.80s WALL ( 11 calls) mix_rho : 0.04s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 1196 calls) cegterg : 102.75s CPU 103.99s WALL ( 572 calls) Called by sum_band: sum_band:bec : 2.02s CPU 2.03s WALL ( 572 calls) addusdens : 0.60s CPU 0.60s WALL ( 11 calls) Called by *egterg: h_psi : 65.45s CPU 66.54s WALL ( 2272 calls) s_psi : 1.98s CPU 1.98s WALL ( 2272 calls) g_psi : 0.06s CPU 0.05s WALL ( 1648 calls) cdiaghg : 31.60s CPU 31.67s WALL ( 2168 calls) cegterg:over : 3.00s CPU 3.00s WALL ( 1648 calls) cegterg:upda : 1.47s CPU 1.51s WALL ( 1648 calls) cegterg:last : 0.73s CPU 0.70s WALL ( 572 calls) cdiaghg:chol : 1.08s CPU 1.10s WALL ( 2168 calls) cdiaghg:inve : 0.68s CPU 0.58s WALL ( 2168 calls) cdiaghg:para : 2.14s CPU 2.09s WALL ( 4336 calls) Called by h_psi: h_psi:vloc : 60.18s CPU 61.33s WALL ( 2272 calls) h_psi:vnl : 5.18s CPU 5.15s WALL ( 2272 calls) add_vuspsi : 2.42s CPU 2.45s WALL ( 2272 calls) General routines calbec : 3.60s CPU 3.56s WALL ( 2844 calls) fft : 0.18s CPU 0.19s WALL ( 335 calls) ffts : 0.04s CPU 0.03s WALL ( 88 calls) fftw : 69.83s CPU 71.19s WALL ( 411536 calls) interpolate : 0.07s CPU 0.08s WALL ( 88 calls) Parallel routines fft_scatter : 51.27s CPU 52.53s WALL ( 411959 calls) PWSCF : 2m14.71s CPU 2m20.00s WALL This run was terminated on: 8:58:58 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=