Program PWSCF v.5.1.1 starts on 27Jul2015 at 14:10:24 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 26 7 2594 1360 207 Max 41 27 8 2602 1379 214 Sum 1285 847 241 83137 43885 6763 bravais-lattice index = 14 lattice parameter (alat) = 8.1901 a.u. unit-cell volume = 1071.9566 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.190072 celldm(2)= 1.000000 celldm(3)= 2.253115 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.253115 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.443830 ) PseudoPot. # 1 for Te read from file: /home/autes/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. # 2 for Zn read from file: /home/autes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Te 6.00 127.60000 Te( 1.00) Zn 12.00 65.40900 Zn( 1.00) 2 Sym. Ops. (no inversion) found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cryst. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 57 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1479433), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1443376 0.1479433), wk = 0.0208333 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2886751 0.1479433), wk = 0.0208333 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0208333 k( 8) = ( 0.0000000 0.4330127 0.1479433), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5773503 0.1479433), wk = 0.0208333 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0104167 k( 12) = ( 0.1250000 0.2165064 0.1479433), wk = 0.0208333 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0208333 k( 14) = ( 0.1250000 0.3608439 0.1479433), wk = 0.0208333 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0208333 k( 16) = ( 0.1250000 0.5051815 0.1479433), wk = 0.0208333 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0104167 k( 18) = ( 0.2500000 0.4330127 0.1479433), wk = 0.0208333 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0208333 k( 20) = ( 0.2500000 0.5773503 0.1479433), wk = 0.0208333 k( 21) = ( -0.1250000 0.0721688 0.0000000), wk = 0.0104167 k( 22) = ( 0.0000000 0.1443376 -0.1479433), wk = 0.0208333 k( 23) = ( -0.1250000 0.0721688 0.1479433), wk = 0.0104167 k( 24) = ( 0.1250000 -0.0721688 0.1479433), wk = 0.0104167 k( 25) = ( -0.2500000 0.1443376 0.0000000), wk = 0.0104167 k( 26) = ( 0.0000000 0.2886751 -0.1479433), wk = 0.0208333 k( 27) = ( -0.2500000 0.1443376 0.1479433), wk = 0.0104167 k( 28) = ( 0.2500000 -0.1443376 0.1479433), wk = 0.0104167 k( 29) = ( -0.3750000 0.2165064 0.0000000), wk = 0.0104167 k( 30) = ( 0.0000000 0.4330127 -0.1479433), wk = 0.0208333 k( 31) = ( -0.3750000 0.2165064 0.1479433), wk = 0.0104167 k( 32) = ( 0.3750000 -0.2165064 0.1479433), wk = 0.0104167 k( 33) = ( 0.5000000 -0.2886751 -0.0000000), wk = 0.0052083 k( 34) = ( 0.5000000 -0.2886751 0.1479433), wk = 0.0104167 k( 35) = ( -0.1250000 0.2165064 -0.0000000), wk = 0.0208333 k( 36) = ( -0.1250000 0.2165064 -0.1479433), wk = 0.0208333 k( 37) = ( 0.1250000 -0.2165064 -0.1479433), wk = 0.0208333 k( 38) = ( -0.1250000 0.3608439 -0.0000000), wk = 0.0208333 k( 39) = ( -0.2500000 0.2886751 -0.0000000), wk = 0.0208333 k( 40) = ( -0.1250000 0.3608439 -0.1479433), wk = 0.0208333 k( 41) = ( 0.1250000 -0.3608439 -0.1479433), wk = 0.0208333 k( 42) = ( -0.2500000 0.2886751 0.1479433), wk = 0.0208333 k( 43) = ( 0.2500000 -0.2886751 0.1479433), wk = 0.0208333 k( 44) = ( -0.2500000 -0.2886751 -0.1479433), wk = 0.0208333 k( 45) = ( -0.1250000 0.5051815 -0.0000000), wk = 0.0208333 k( 46) = ( -0.3750000 0.3608439 -0.0000000), wk = 0.0208333 k( 47) = ( -0.1250000 0.5051815 -0.1479433), wk = 0.0208333 k( 48) = ( 0.1250000 -0.5051815 -0.1479433), wk = 0.0208333 k( 49) = ( -0.3750000 0.3608439 0.1479433), wk = 0.0208333 k( 50) = ( 0.3750000 -0.3608439 0.1479433), wk = 0.0208333 k( 51) = ( -0.3750000 -0.3608439 -0.1479433), wk = 0.0208333 k( 52) = ( -0.2500000 0.4330127 -0.0000000), wk = 0.0208333 k( 53) = ( -0.2500000 0.4330127 -0.1479433), wk = 0.0208333 k( 54) = ( 0.2500000 -0.4330127 -0.1479433), wk = 0.0208333 k( 55) = ( -0.3750000 0.5051815 -0.0000000), wk = 0.0104167 k( 56) = ( 0.2500000 -0.5773503 -0.1479433), wk = 0.0208333 k( 57) = ( -0.3750000 0.5051815 0.1479433), wk = 0.0208333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0208333 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0208333 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0208333 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0208333 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0104167 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0208333 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0208333 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0208333 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0208333 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0208333 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0104167 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0208333 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0208333 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0208333 k( 21) = ( -0.1250000 0.1250000 -0.0000000), wk = 0.0104167 k( 22) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0208333 k( 23) = ( -0.1250000 0.1250000 0.3333333), wk = 0.0104167 k( 24) = ( 0.1250000 -0.1250000 0.3333333), wk = 0.0104167 k( 25) = ( -0.2500000 0.2500000 -0.0000000), wk = 0.0104167 k( 26) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0208333 k( 27) = ( -0.2500000 0.2500000 0.3333333), wk = 0.0104167 k( 28) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0104167 k( 29) = ( -0.3750000 0.3750000 -0.0000000), wk = 0.0104167 k( 30) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0208333 k( 31) = ( -0.3750000 0.3750000 0.3333333), wk = 0.0104167 k( 32) = ( 0.3750000 -0.3750000 0.3333333), wk = 0.0104167 k( 33) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 34) = ( 0.5000000 -0.5000000 0.3333333), wk = 0.0104167 k( 35) = ( -0.1250000 0.2500000 0.0000000), wk = 0.0208333 k( 36) = ( -0.1250000 0.2500000 -0.3333333), wk = 0.0208333 k( 37) = ( 0.1250000 -0.2500000 -0.3333333), wk = 0.0208333 k( 38) = ( -0.1250000 0.3750000 0.0000000), wk = 0.0208333 k( 39) = ( -0.2500000 0.3750000 -0.0000000), wk = 0.0208333 k( 40) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0208333 k( 41) = ( 0.1250000 -0.3750000 -0.3333333), wk = 0.0208333 k( 42) = ( -0.2500000 0.3750000 0.3333333), wk = 0.0208333 k( 43) = ( 0.2500000 -0.3750000 0.3333333), wk = 0.0208333 k( 44) = ( -0.2500000 -0.1250000 -0.3333333), wk = 0.0208333 k( 45) = ( -0.1250000 0.5000000 0.0000000), wk = 0.0208333 k( 46) = ( -0.3750000 0.5000000 -0.0000000), wk = 0.0208333 k( 47) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0208333 k( 48) = ( 0.1250000 -0.5000000 -0.3333333), wk = 0.0208333 k( 49) = ( -0.3750000 0.5000000 0.3333333), wk = 0.0208333 k( 50) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0208333 k( 51) = ( -0.3750000 -0.1250000 -0.3333333), wk = 0.0208333 k( 52) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0208333 k( 53) = ( -0.2500000 0.5000000 -0.3333333), wk = 0.0208333 k( 54) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0208333 k( 55) = ( -0.3750000 0.6250000 0.0000000), wk = 0.0104167 k( 56) = ( 0.2500000 -0.6250000 -0.3333333), wk = 0.0208333 k( 57) = ( -0.3750000 0.6250000 0.3333333), wk = 0.0208333 Dense grid: 83137 G-vectors FFT dimensions: ( 45, 45, 100) Smooth grid: 43885 G-vectors FFT dimensions: ( 36, 36, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 382, 64) NL pseudopotentials 0.59 Mb ( 191, 204) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2600) G-vector shells 0.01 Mb ( 1066) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.49 Mb ( 382, 256) Each subspace H/S matrix 1.00 Mb ( 256, 256) Each matrix 0.40 Mb ( 204, 2, 64) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 53.98909, renormalised to 54.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 65.3 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 4.6 total cpu time spent up to now is 39.3 secs total energy = -530.73748830 Ry Harris-Foulkes estimate = -530.75512831 Ry estimated scf accuracy < 0.06847179 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 2.0 total cpu time spent up to now is 52.5 secs total energy = -530.74334660 Ry Harris-Foulkes estimate = -530.74410828 Ry estimated scf accuracy < 0.01511325 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 1.1 total cpu time spent up to now is 63.2 secs total energy = -530.74380426 Ry Harris-Foulkes estimate = -530.74375220 Ry estimated scf accuracy < 0.00486575 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.01E-06, avg # of iterations = 2.2 total cpu time spent up to now is 75.0 secs total energy = -530.74405036 Ry Harris-Foulkes estimate = -530.74408463 Ry estimated scf accuracy < 0.00022395 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.15E-07, avg # of iterations = 3.9 total cpu time spent up to now is 93.6 secs total energy = -530.74412699 Ry Harris-Foulkes estimate = -530.74412827 Ry estimated scf accuracy < 0.00001365 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-08, avg # of iterations = 1.5 total cpu time spent up to now is 104.7 secs total energy = -530.74412605 Ry Harris-Foulkes estimate = -530.74412749 Ry estimated scf accuracy < 0.00000655 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-08, avg # of iterations = 2.1 total cpu time spent up to now is 119.5 secs total energy = -530.74412702 Ry Harris-Foulkes estimate = -530.74412708 Ry estimated scf accuracy < 0.00000024 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.46E-10, avg # of iterations = 2.4 total cpu time spent up to now is 131.9 secs total energy = -530.74412704 Ry Harris-Foulkes estimate = -530.74412705 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 2.6 total cpu time spent up to now is 147.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5505 PWs) bands (ev): -5.7610 -5.7610 -4.7947 -4.7947 -4.7925 -4.7925 -0.8987 -0.8987 -0.8519 -0.8519 -0.7784 -0.7784 -0.7619 -0.7619 -0.7590 -0.7590 -0.6984 -0.6984 -0.5817 -0.5817 -0.5508 -0.5508 -0.5056 -0.5056 -0.4142 -0.4142 -0.4030 -0.4030 -0.3877 -0.3877 -0.3804 -0.3804 -0.3723 -0.3723 -0.3285 -0.3285 1.8901 1.8901 1.8988 1.8988 4.1782 4.1782 5.2234 5.2234 5.3897 5.3897 5.9024 5.9024 5.9322 5.9322 5.9542 5.9542 6.5260 6.5260 6.7549 6.7549 8.7878 8.7878 8.7985 8.7985 10.1677 10.1677 10.1788 10.1788 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 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1479 ( 5470 PWs) bands (ev): -5.6367 -5.6360 -5.2854 -5.2839 -4.3840 -4.3826 -0.9226 -0.8988 -0.8763 -0.8342 -0.8029 -0.7733 -0.7690 -0.7669 -0.7483 -0.7332 -0.7282 -0.6908 -0.5938 -0.5901 -0.5551 -0.5284 -0.4962 -0.4802 -0.4294 -0.4253 -0.4045 -0.3967 -0.3842 -0.3839 -0.3825 -0.3815 -0.3743 -0.3557 -0.3438 -0.3056 1.0059 1.0195 3.2719 3.2862 4.3343 4.3416 4.6489 4.8653 4.8854 5.1321 5.5207 5.6048 5.8012 5.8799 5.9028 5.9575 6.3120 6.3171 7.9254 7.9333 8.6448 8.6540 8.8179 8.8246 9.5844 9.5908 10.7051 10.8054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443-0.0000 ( 5475 PWs) bands (ev): -5.6588 -5.6584 -4.7368 -4.7364 -4.7310 -4.7306 -0.8903 -0.8892 -0.8487 -0.8443 -0.7941 -0.7733 -0.7609 -0.7585 -0.7521 -0.7466 -0.7167 -0.6758 -0.5722 -0.5711 -0.5453 -0.5354 -0.5087 -0.4853 -0.4229 -0.4159 -0.4099 -0.3937 -0.3914 -0.3867 -0.3810 -0.3695 -0.3653 -0.3602 -0.3198 -0.3193 1.7846 1.8459 1.9634 2.0015 3.8105 3.9975 4.3379 4.3628 4.9393 4.9858 5.3212 5.4174 5.4898 5.5232 5.6582 5.7127 6.3020 6.5085 7.7622 7.7780 8.9690 9.0282 9.3719 9.4203 9.9977 10.0116 10.3121 10.3332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443 0.1479 ( 5458 PWs) bands (ev): -5.5383 -5.5375 -5.2011 -5.1996 -4.3528 -4.3512 -0.9118 -0.8919 -0.8645 -0.8287 -0.7961 -0.7779 -0.7682 -0.7607 -0.7451 -0.7320 -0.7256 -0.6798 -0.6015 -0.5656 -0.5445 -0.5239 -0.4879 -0.4692 -0.4318 -0.4273 -0.4113 -0.3900 -0.3894 -0.3862 -0.3738 -0.3670 -0.3654 -0.3468 -0.3358 -0.2872 1.1024 1.1154 2.9328 2.9990 3.7315 3.8123 4.1673 4.3963 4.8624 5.1600 5.3539 5.4536 5.4689 5.5571 5.6285 5.7839 5.8966 6.0043 8.1565 8.2870 8.8087 8.8661 9.5046 9.5392 9.6698 9.7257 10.3281 10.3409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.0000 ( 5467 PWs) bands (ev): -5.3770 -5.3762 -4.5951 -4.5938 -4.5813 -4.5802 -0.8736 -0.8672 -0.8406 -0.8266 -0.7916 -0.7666 -0.7599 -0.7527 -0.7411 -0.7264 -0.7182 -0.6409 -0.5588 -0.5556 -0.5394 -0.5168 -0.4742 -0.4511 -0.4296 -0.4112 -0.4045 -0.3948 -0.3903 -0.3850 -0.3653 -0.3612 -0.3499 -0.3176 -0.2944 -0.2880 1.3933 1.4712 2.1442 2.2186 2.8930 2.9244 3.4986 3.6977 4.0444 4.1130 4.7939 4.8217 5.0468 5.1627 5.2190 5.3463 5.8312 6.1585 8.0733 8.0903 8.9766 9.0344 9.2565 9.3701 9.6318 9.6528 10.1178 10.1909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.1479 ( 5462 PWs) bands (ev): -5.2690 -5.2680 -4.9791 -4.9778 -4.2889 -4.2870 -0.8904 -0.8727 -0.8414 -0.8286 -0.7894 -0.7816 -0.7647 -0.7508 -0.7239 -0.7205 -0.7051 -0.6558 -0.5809 -0.5634 -0.5235 -0.5171 -0.4672 -0.4492 -0.4340 -0.4204 -0.4141 -0.3888 -0.3825 -0.3773 -0.3613 -0.3531 -0.3459 -0.3289 -0.2740 -0.2331 1.3434 1.3560 2.1826 2.2115 2.5004 2.5578 3.7871 3.8954 4.5078 4.7354 4.8290 4.9266 5.0272 5.1192 5.1945 5.4450 5.4965 5.7064 7.9571 8.0914 8.6914 8.7142 9.2704 9.3229 9.6976 9.8135 10.2730 10.2912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.0000 ( 5471 PWs) bands (ev): -5.0068 -5.0057 -4.4764 -4.4749 -4.4311 -4.4301 -0.8619 -0.8498 -0.8371 -0.8031 -0.7989 -0.7602 -0.7494 -0.7369 -0.7280 -0.6941 -0.6726 -0.6144 -0.5557 -0.5482 -0.5332 -0.5092 -0.4553 -0.4251 -0.4195 -0.4005 -0.3958 -0.3877 -0.3708 -0.3700 -0.3572 -0.3286 -0.3145 -0.2765 -0.2380 -0.2214 0.8874 0.9320 1.7142 1.7287 2.2363 2.3132 3.3253 3.4279 3.7262 3.7673 4.4632 4.5047 4.7393 4.9003 4.9389 5.0864 5.2936 5.6376 7.7934 7.8325 8.2590 8.2893 9.0509 9.0600 9.1324 9.1526 9.3510 9.3925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330 0.1479 ( 5466 PWs) bands (ev): -4.9301 -4.9292 -4.7063 -4.7053 -4.2778 -4.2757 -0.8641 -0.8634 -0.8251 -0.8177 -0.7960 -0.7764 -0.7564 -0.7306 -0.7079 -0.6943 -0.6578 -0.6348 -0.5656 -0.5576 -0.5149 -0.5074 -0.4511 -0.4403 -0.4183 -0.4084 -0.4062 -0.3846 -0.3749 -0.3668 -0.3520 -0.3359 -0.3026 -0.2878 -0.2089 -0.1793 1.1164 1.1703 1.4362 1.4445 2.1570 2.2252 3.2052 3.2138 4.2606 4.3000 4.4251 4.6047 4.6197 4.6967 4.8848 4.9782 5.2624 5.3972 7.7360 7.8383 8.4556 8.4985 8.8790 8.9271 9.4395 9.5351 10.1156 10.1791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.0000 ( 5472 PWs) bands (ev): -4.7808 -4.7808 -4.4796 -4.4796 -4.3642 -4.3642 -0.8505 -0.8505 -0.8243 -0.8243 -0.7749 -0.7749 -0.7259 -0.7259 -0.7068 -0.7068 -0.6187 -0.6187 -0.5487 -0.5487 -0.5211 -0.5211 -0.4449 -0.4449 -0.3999 -0.3999 -0.3890 -0.3890 -0.3591 -0.3591 -0.3372 -0.3372 -0.2798 -0.2798 -0.1757 -0.1757 0.8321 0.8321 1.1058 1.1058 2.1617 2.1617 3.3168 3.3168 3.8396 3.8396 4.3845 4.3845 4.7238 4.7238 4.8679 4.8679 5.2648 5.2648 7.6576 7.6576 7.8817 7.8817 8.8613 8.8613 9.0043 9.0043 9.1685 9.1685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.1479 ( 5464 PWs) bands (ev): -4.7679 -4.7678 -4.4738 -4.4732 -4.3887 -4.3881 -0.8696 -0.8546 -0.8166 -0.8053 -0.7961 -0.7759 -0.7300 -0.7246 -0.6981 -0.6677 -0.6456 -0.6337 -0.5621 -0.5504 -0.5073 -0.5008 -0.4434 -0.4365 -0.4101 -0.3936 -0.3909 -0.3849 -0.3718 -0.3684 -0.3414 -0.3209 -0.2747 -0.2500 -0.1910 -0.1847 0.8951 0.9022 1.0181 1.0297 2.5014 2.5757 2.8098 2.8543 3.9604 4.0028 4.2792 4.4431 4.5222 4.5435 4.7855 4.8588 5.2177 5.3005 7.6436 7.7146 8.3644 8.4714 8.7500 8.8081 9.2466 9.3408 9.8654 9.9067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2165-0.0000 ( 5459 PWs) bands (ev): -5.4662 -5.4655 -4.6355 -4.6349 -4.6255 -4.6250 -0.8782 -0.8725 -0.8391 -0.8376 -0.7942 -0.7666 -0.7603 -0.7508 -0.7481 -0.7326 -0.7223 -0.6525 -0.5641 -0.5566 -0.5391 -0.5164 -0.4974 -0.4533 -0.4272 -0.4172 -0.4064 -0.3953 -0.3941 -0.3850 -0.3717 -0.3628 -0.3527 -0.3317 -0.3081 -0.2940 1.5585 1.6487 2.0595 2.1326 3.3291 3.3416 3.5250 3.7723 4.4112 4.4231 4.6640 4.7823 5.0520 5.1324 5.2650 5.3338 6.1571 6.2975 8.4395 8.5856 9.0067 9.0895 9.3071 9.4563 10.1384 10.1673 10.3238 10.3705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2165 0.1479 ( 5461 PWs) bands (ev): -5.3550 -5.3541 -5.0451 -5.0438 -4.3063 -4.3044 -0.8990 -0.8789 -0.8446 -0.8277 -0.7895 -0.7800 -0.7651 -0.7504 -0.7330 -0.7278 -0.7120 -0.6645 -0.5886 -0.5613 -0.5331 -0.5127 -0.4721 -0.4523 -0.4355 -0.4254 -0.4120 -0.3885 -0.3870 -0.3823 -0.3660 -0.3567 -0.3506 -0.3338 -0.2980 -0.2465 1.2878 1.2934 2.3830 2.4130 2.8998 2.9589 3.8746 4.0350 4.4648 4.6925 4.8920 4.9893 5.0721 5.2071 5.3794 5.5265 5.7942 5.8319 8.2330 8.3248 8.7404 8.8934 9.4669 9.5605 10.0047 10.0294 10.1743 10.2107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.3608-0.0000 ( 5467 PWs) bands (ev): -5.1347 -5.1336 -4.4955 -4.4939 -4.4812 -4.4797 -0.8670 -0.8549 -0.8365 -0.8215 -0.7912 -0.7600 -0.7550 -0.7365 -0.7346 -0.7026 -0.6970 -0.6259 -0.5610 -0.5527 -0.5283 -0.5056 -0.4693 -0.4260 -0.4139 -0.4096 -0.3969 -0.3921 -0.3837 -0.3711 -0.3591 -0.3484 -0.3210 -0.2832 -0.2648 -0.2487 1.1191 1.1905 2.0267 2.0872 2.3379 2.4032 3.3135 3.5177 3.7509 3.8936 4.1824 4.3369 4.5275 4.6453 4.8520 4.9993 5.7746 5.8368 8.2148 8.3476 8.8219 8.9656 9.1258 9.1748 9.7542 9.8498 10.1313 10.1826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.3608 0.1479 ( 5459 PWs) bands (ev): -5.0434 -5.0424 -4.7976 -4.7965 -4.2652 -4.2631 -0.8768 -0.8681 -0.8300 -0.8226 -0.7903 -0.7773 -0.7608 -0.7444 -0.7130 -0.7021 -0.6752 -0.6390 -0.5753 -0.5536 -0.5295 -0.5034 -0.4601 -0.4384 -0.4247 -0.4155 -0.4077 -0.3842 -0.3809 -0.3740 -0.3545 -0.3418 -0.3209 -0.3092 -0.2179 -0.1845 1.3332 1.4053 1.8118 1.8552 2.0671 2.1124 3.3816 3.4396 3.9182 4.0269 4.2506 4.3061 4.7309 4.8537 5.1995 5.2415 5.4674 5.5982 8.0057 8.0613 8.6922 8.7871 9.2759 9.3981 9.6394 9.7694 10.2274 10.2816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.5052-0.0000 ( 5470 PWs) bands (ev): -4.8029 -4.8019 -4.4579 -4.4569 -4.3688 -4.3681 -0.8581 -0.8494 -0.8304 -0.8166 -0.8021 -0.7570 -0.7445 -0.7272 -0.7073 -0.6768 -0.6412 -0.6185 -0.5668 -0.5418 -0.5274 -0.5054 -0.4734 -0.4150 -0.4113 -0.4026 -0.3879 -0.3854 -0.3727 -0.3651 -0.3366 -0.3029 -0.2788 -0.2631 -0.1951 -0.1848 0.8800 0.9129 1.3217 1.3564 2.1928 2.2613 2.8359 2.9158 3.7348 3.8698 4.3152 4.4257 4.4626 4.5472 4.6633 4.7411 5.1867 5.2280 7.6356 7.7359 8.6277 8.7476 8.8000 8.8648 9.5120 9.5672 9.8421 9.9055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.5052 0.1479 ( 5470 PWs) bands (ev): -4.7631 -4.7625 -4.5532 -4.5521 -4.3165 -4.3147 -0.8752 -0.8654 -0.8169 -0.8066 -0.7917 -0.7698 -0.7455 -0.7241 -0.7006 -0.6716 -0.6446 -0.6330 -0.5755 -0.5444 -0.5134 -0.4984 -0.4588 -0.4275 -0.4076 -0.4000 -0.3929 -0.3865 -0.3719 -0.3682 -0.3412 -0.3223 -0.2675 -0.2599 -0.1996 -0.1770 0.9739 1.0085 1.2287 1.2357 2.3711 2.4655 2.9738 3.0082 3.5162 3.6293 3.8921 3.9679 4.2500 4.2981 4.9787 5.0191 5.3855 5.4852 8.0058 8.0680 8.4747 8.5611 8.9945 9.0424 9.5482 9.6429 10.1509 10.2422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.0000 ( 5463 PWs) bands (ev): -4.8222 -4.8210 -4.4356 -4.4352 -4.3755 -4.3744 -0.8589 -0.8578 -0.8320 -0.8236 -0.7974 -0.7570 -0.7518 -0.7324 -0.6992 -0.6594 -0.6505 -0.6367 -0.5704 -0.5526 -0.5193 -0.5013 -0.4714 -0.4275 -0.4161 -0.3928 -0.3888 -0.3851 -0.3804 -0.3646 -0.3226 -0.3104 -0.2628 -0.2432 -0.2104 -0.2008 1.0143 1.0865 1.5202 1.5554 2.1175 2.2323 2.7129 2.7514 3.5043 3.7084 4.0123 4.1105 4.2463 4.4360 4.4727 4.5401 5.5236 5.5756 7.5856 7.6768 8.6803 8.7562 9.5284 9.5994 10.4314 10.5530 10.7552 10.7930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330 0.1479 ( 5460 PWs) bands (ev): -4.7682 -4.7673 -4.5801 -4.5791 -4.2868 -4.2849 -0.8857 -0.8767 -0.8173 -0.7971 -0.7861 -0.7690 -0.7496 -0.7355 -0.7033 -0.6823 -0.6419 -0.6263 -0.5773 -0.5542 -0.5186 -0.4870 -0.4619 -0.4339 -0.4159 -0.3936 -0.3913 -0.3866 -0.3774 -0.3733 -0.3337 -0.3132 -0.2998 -0.2741 -0.1762 -0.1559 1.0773 1.1379 1.5209 1.5313 2.1689 2.2818 2.9543 3.0552 3.2105 3.3399 3.5826 3.6058 4.3386 4.4423 4.7297 4.8320 5.5177 5.6173 7.9561 8.0432 8.9804 9.0741 9.1582 9.2872 10.0558 10.1740 10.3681 10.4322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.0000 ( 5444 PWs) bands (ev): -4.6174 -4.6170 -4.4758 -4.4755 -4.3294 -4.3288 -0.8618 -0.8464 -0.8395 -0.8257 -0.7999 -0.7539 -0.7453 -0.7421 -0.6717 -0.6584 -0.6302 -0.6235 -0.5737 -0.5427 -0.5283 -0.4996 -0.4718 -0.4397 -0.4102 -0.4087 -0.3826 -0.3783 -0.3742 -0.3729 -0.3012 -0.2762 -0.2478 -0.2332 -0.1816 -0.1719 1.1233 1.1996 1.2383 1.3202 2.0299 2.1197 2.2521 2.3247 3.3305 3.5239 3.7623 3.8700 4.4194 4.4716 4.8820 4.8875 5.1043 5.1437 7.2314 7.3019 8.6309 8.7150 9.2717 9.3149 10.6973 10.7644 10.8500 10.9010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774 0.1479 ( 5460 PWs) bands (ev): -4.6186 -4.6182 -4.4490 -4.4481 -4.3568 -4.3557 -0.8944 -0.8885 -0.7999 -0.7898 -0.7820 -0.7647 -0.7413 -0.7241 -0.7111 -0.6668 -0.6285 -0.6222 -0.5818 -0.5625 -0.4922 -0.4777 -0.4657 -0.4331 -0.4214 -0.3927 -0.3843 -0.3788 -0.3781 -0.3712 -0.3111 -0.2927 -0.2620 -0.2434 -0.2024 -0.1813 0.9147 0.9376 1.5119 1.5224 2.2253 2.2966 2.6175 2.8417 3.0114 3.2191 3.6124 3.6645 3.9551 3.9874 4.4702 4.4948 5.5047 5.6120 8.0537 8.1905 8.7283 8.7963 9.2553 9.4352 10.2931 10.3631 10.7771 10.8003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.0722 0.0000 ( 5475 PWs) bands (ev): -5.6588 -5.6584 -4.7368 -4.7365 -4.7310 -4.7306 -0.8903 -0.8892 -0.8488 -0.8443 -0.7941 -0.7733 -0.7610 -0.7585 -0.7520 -0.7467 -0.7167 -0.6758 -0.5722 -0.5711 -0.5453 -0.5354 -0.5087 -0.4853 -0.4229 -0.4159 -0.4098 -0.3937 -0.3913 -0.3868 -0.3810 -0.3695 -0.3654 -0.3602 -0.3198 -0.3193 1.7845 1.8459 1.9634 2.0016 3.8105 3.9975 4.3379 4.3628 4.9392 4.9857 5.3212 5.4174 5.4899 5.5232 5.6583 5.7128 6.3020 6.5085 7.7622 7.7780 8.9690 9.0283 9.3718 9.4203 9.9977 10.0116 10.3121 10.3331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443-0.1479 ( 5458 PWs) bands (ev): -5.5387 -5.5380 -5.2001 -5.1986 -4.3535 -4.3519 -0.9124 -0.8915 -0.8636 -0.8270 -0.7975 -0.7767 -0.7679 -0.7614 -0.7432 -0.7377 -0.7216 -0.6800 -0.6019 -0.5641 -0.5471 -0.5200 -0.4866 -0.4722 -0.4340 -0.4249 -0.4106 -0.3901 -0.3889 -0.3862 -0.3750 -0.3671 -0.3653 -0.3487 -0.3345 -0.2865 1.1024 1.1158 2.9016 2.9664 3.7808 3.8630 4.1848 4.4270 4.8061 5.1990 5.2985 5.4019 5.4319 5.5163 5.6991 5.7915 5.9056 6.0213 8.1573 8.2820 8.8683 8.9397 9.3774 9.4017 9.8261 9.8650 10.1678 10.1935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.0722 0.1479 ( 5458 PWs) bands (ev): -5.5387 -5.5380 -5.2001 -5.1986 -4.3535 -4.3519 -0.9124 -0.8915 -0.8636 -0.8269 -0.7975 -0.7767 -0.7679 -0.7615 -0.7431 -0.7377 -0.7217 -0.6800 -0.6019 -0.5641 -0.5471 -0.5199 -0.4866 -0.4722 -0.4340 -0.4249 -0.4106 -0.3901 -0.3889 -0.3863 -0.3750 -0.3672 -0.3653 -0.3487 -0.3345 -0.2865 1.1024 1.1158 2.9016 2.9664 3.7808 3.8630 4.1848 4.4270 4.8061 5.1990 5.2985 5.4019 5.4320 5.5163 5.6991 5.7915 5.9056 6.0213 8.1573 8.2820 8.8683 8.9397 9.3774 9.4017 9.8261 9.8650 10.1678 10.1935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0722 0.1479 ( 5458 PWs) bands (ev): -5.5383 -5.5375 -5.2011 -5.1996 -4.3528 -4.3512 -0.9118 -0.8919 -0.8645 -0.8286 -0.7962 -0.7779 -0.7682 -0.7607 -0.7451 -0.7320 -0.7256 -0.6798 -0.6015 -0.5656 -0.5445 -0.5238 -0.4879 -0.4693 -0.4318 -0.4274 -0.4113 -0.3901 -0.3893 -0.3862 -0.3738 -0.3671 -0.3653 -0.3468 -0.3358 -0.2872 1.1024 1.1154 2.9329 2.9990 3.7316 3.8123 4.1673 4.3962 4.8624 5.1600 5.3539 5.4536 5.4689 5.5571 5.6285 5.7839 5.8966 6.0043 8.1565 8.2870 8.8087 8.8661 9.5046 9.5392 9.6698 9.7257 10.3281 10.3408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443 0.0000 ( 5467 PWs) bands (ev): -5.3770 -5.3762 -4.5951 -4.5939 -4.5813 -4.5801 -0.8736 -0.8672 -0.8406 -0.8265 -0.7917 -0.7666 -0.7599 -0.7526 -0.7411 -0.7264 -0.7183 -0.6408 -0.5588 -0.5556 -0.5393 -0.5168 -0.4742 -0.4511 -0.4296 -0.4112 -0.4045 -0.3948 -0.3903 -0.3851 -0.3653 -0.3612 -0.3500 -0.3176 -0.2943 -0.2880 1.3933 1.4712 2.1442 2.2186 2.8930 2.9244 3.4986 3.6977 4.0444 4.1129 4.7939 4.8217 5.0468 5.1628 5.2191 5.3463 5.8312 6.1585 8.0733 8.0903 8.9766 9.0344 9.2564 9.3700 9.6318 9.6528 10.1178 10.1909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.1479 ( 5462 PWs) bands (ev): -5.2732 -5.2723 -4.9708 -4.9694 -4.2944 -4.2924 -0.8966 -0.8732 -0.8344 -0.8235 -0.7928 -0.7796 -0.7664 -0.7460 -0.7267 -0.7213 -0.7023 -0.6549 -0.5798 -0.5616 -0.5362 -0.5031 -0.4570 -0.4547 -0.4373 -0.4215 -0.4097 -0.3895 -0.3829 -0.3811 -0.3600 -0.3516 -0.3505 -0.3297 -0.2735 -0.2253 1.3523 1.3665 2.0964 2.1189 2.5569 2.6047 3.8675 3.9305 4.4310 4.7340 4.8184 4.9380 5.0022 5.1104 5.2429 5.4974 5.5094 5.6816 7.9231 8.0410 8.8202 8.8946 8.9329 8.9819 9.7678 9.8343 10.4100 10.4151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1443 0.1479 ( 5462 PWs) bands (ev): -5.2732 -5.2723 -4.9707 -4.9694 -4.2944 -4.2924 -0.8966 -0.8732 -0.8344 -0.8234 -0.7928 -0.7797 -0.7664 -0.7459 -0.7267 -0.7214 -0.7023 -0.6549 -0.5798 -0.5617 -0.5361 -0.5030 -0.4571 -0.4547 -0.4373 -0.4215 -0.4097 -0.3895 -0.3829 -0.3811 -0.3599 -0.3517 -0.3505 -0.3297 -0.2734 -0.2253 1.3522 1.3665 2.0964 2.1189 2.5569 2.6047 3.8674 3.9305 4.4310 4.7340 4.8183 4.9380 5.0022 5.1104 5.2429 5.4974 5.5094 5.6816 7.9231 8.0410 8.8202 8.8946 8.9329 8.9819 9.7679 9.8344 10.4099 10.4151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.1443 0.1479 ( 5462 PWs) bands (ev): -5.2690 -5.2680 -4.9791 -4.9778 -4.2889 -4.2870 -0.8903 -0.8727 -0.8413 -0.8286 -0.7894 -0.7816 -0.7647 -0.7507 -0.7240 -0.7205 -0.7052 -0.6558 -0.5809 -0.5634 -0.5235 -0.5170 -0.4672 -0.4493 -0.4340 -0.4204 -0.4141 -0.3887 -0.3825 -0.3773 -0.3613 -0.3532 -0.3459 -0.3289 -0.2740 -0.2332 1.3434 1.3560 2.1826 2.2115 2.5004 2.5579 3.7871 3.8954 4.5078 4.7353 4.8290 4.9266 5.0272 5.1192 5.1945 5.4450 5.4965 5.7064 7.9571 8.0914 8.6914 8.7142 9.2704 9.3229 9.6977 9.8135 10.2730 10.2913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750 0.2165 0.0000 ( 5471 PWs) bands (ev): -5.0068 -5.0057 -4.4764 -4.4749 -4.4312 -4.4301 -0.8619 -0.8497 -0.8371 -0.8031 -0.7989 -0.7601 -0.7494 -0.7369 -0.7280 -0.6942 -0.6726 -0.6144 -0.5557 -0.5482 -0.5331 -0.5092 -0.4553 -0.4251 -0.4194 -0.4005 -0.3958 -0.3878 -0.3708 -0.3699 -0.3571 -0.3287 -0.3145 -0.2764 -0.2380 -0.2214 0.8874 0.9320 1.7142 1.7287 2.2364 2.3132 3.3253 3.4279 3.7262 3.7672 4.4632 4.5047 4.7393 4.9003 4.9390 5.0864 5.2936 5.6376 7.7934 7.8325 8.2590 8.2893 9.0509 9.0600 9.1324 9.1526 9.3510 9.3925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.1479 ( 5466 PWs) bands (ev): -4.9431 -4.9423 -4.6792 -4.6780 -4.2939 -4.2916 -0.8811 -0.8546 -0.8247 -0.8084 -0.7957 -0.7729 -0.7594 -0.7293 -0.7092 -0.7036 -0.6578 -0.6218 -0.5679 -0.5483 -0.5300 -0.4991 -0.4423 -0.4379 -0.4235 -0.4141 -0.3994 -0.3841 -0.3765 -0.3723 -0.3471 -0.3374 -0.3122 -0.3019 -0.1869 -0.1554 1.0733 1.1240 1.5092 1.5206 2.0756 2.1464 3.1741 3.2040 4.2939 4.3582 4.4618 4.6149 4.6825 4.7474 4.8676 4.9676 5.2704 5.3908 7.6839 7.7535 8.4309 8.5242 8.7270 8.7411 9.3858 9.4246 10.2804 10.3539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750 0.2165 0.1479 ( 5466 PWs) bands (ev): -4.9431 -4.9424 -4.6791 -4.6780 -4.2939 -4.2916 -0.8811 -0.8546 -0.8247 -0.8083 -0.7958 -0.7729 -0.7594 -0.7293 -0.7093 -0.7037 -0.6578 -0.6218 -0.5678 -0.5482 -0.5300 -0.4991 -0.4423 -0.4379 -0.4235 -0.4141 -0.3994 -0.3840 -0.3765 -0.3723 -0.3472 -0.3374 -0.3122 -0.3019 -0.1869 -0.1554 1.0733 1.1240 1.5092 1.5206 2.0757 2.1464 3.1740 3.2040 4.2939 4.3582 4.4618 4.6149 4.6825 4.7474 4.8676 4.9675 5.2703 5.3908 7.6839 7.7535 8.4309 8.5242 8.7270 8.7411 9.3859 9.4247 10.2804 10.3539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.2165 0.1479 ( 5466 PWs) bands (ev): -4.9302 -4.9292 -4.7062 -4.7053 -4.2778 -4.2757 -0.8641 -0.8634 -0.8251 -0.8177 -0.7960 -0.7764 -0.7565 -0.7306 -0.7079 -0.6943 -0.6579 -0.6348 -0.5656 -0.5576 -0.5149 -0.5074 -0.4511 -0.4403 -0.4183 -0.4084 -0.4063 -0.3846 -0.3750 -0.3669 -0.3520 -0.3360 -0.3026 -0.2878 -0.2089 -0.1793 1.1164 1.1703 1.4362 1.4445 2.1571 2.2252 3.2052 3.2137 4.2606 4.3000 4.4251 4.6047 4.6197 4.6967 4.8848 4.9782 5.2624 5.3972 7.7360 7.8384 8.4556 8.4985 8.8790 8.9271 9.4395 9.5351 10.1156 10.1791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.5000-0.2887-0.0000 ( 5472 PWs) bands (ev): -4.7809 -4.7809 -4.4795 -4.4795 -4.3642 -4.3642 -0.8504 -0.8504 -0.8243 -0.8243 -0.7749 -0.7749 -0.7260 -0.7260 -0.7068 -0.7068 -0.6187 -0.6187 -0.5487 -0.5487 -0.5211 -0.5211 -0.4449 -0.4449 -0.3999 -0.3999 -0.3891 -0.3891 -0.3591 -0.3591 -0.3372 -0.3372 -0.2799 -0.2799 -0.1758 -0.1758 0.8322 0.8322 1.1057 1.1057 2.1617 2.1617 3.3168 3.3168 3.8396 3.8396 4.3845 4.3845 4.7238 4.7238 4.8679 4.8679 5.2648 5.2648 7.6575 7.6575 7.8817 7.8817 8.8613 8.8613 9.0043 9.0043 9.1685 9.1685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.5000-0.2887 0.1479 ( 5464 PWs) bands (ev): -4.7680 -4.7679 -4.4737 -4.4730 -4.3888 -4.3881 -0.8696 -0.8546 -0.8166 -0.8052 -0.7960 -0.7758 -0.7301 -0.7247 -0.6981 -0.6676 -0.6456 -0.6337 -0.5621 -0.5504 -0.5073 -0.5008 -0.4434 -0.4364 -0.4102 -0.3935 -0.3910 -0.3848 -0.3718 -0.3684 -0.3414 -0.3209 -0.2746 -0.2500 -0.1911 -0.1847 0.8951 0.9021 1.0181 1.0298 2.5014 2.5757 2.8098 2.8543 3.9604 4.0029 4.2792 4.4431 4.5222 4.5435 4.7855 4.8588 5.2177 5.3005 7.6436 7.7146 8.3644 8.4714 8.7500 8.8081 9.2467 9.3409 9.8654 9.9067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.2165-0.0000 ( 5459 PWs) bands (ev): -5.4662 -5.4655 -4.6356 -4.6349 -4.6255 -4.6249 -0.8781 -0.8725 -0.8392 -0.8375 -0.7942 -0.7666 -0.7602 -0.7508 -0.7480 -0.7326 -0.7223 -0.6525 -0.5640 -0.5567 -0.5390 -0.5164 -0.4973 -0.4533 -0.4273 -0.4172 -0.4064 -0.3954 -0.3941 -0.3850 -0.3718 -0.3627 -0.3528 -0.3317 -0.3081 -0.2940 1.5585 1.6486 2.0596 2.1327 3.3291 3.3416 3.5250 3.7722 4.4112 4.4230 4.6640 4.7822 5.0521 5.1324 5.2650 5.3338 6.1571 6.2975 8.4396 8.5857 9.0067 9.0894 9.3070 9.4563 10.1384 10.1673 10.3238 10.3706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.2165-0.1479 ( 5461 PWs) bands (ev): -5.3550 -5.3541 -5.0451 -5.0438 -4.3063 -4.3044 -0.8990 -0.8789 -0.8446 -0.8276 -0.7895 -0.7800 -0.7651 -0.7504 -0.7330 -0.7278 -0.7121 -0.6645 -0.5885 -0.5613 -0.5331 -0.5126 -0.4721 -0.4523 -0.4355 -0.4255 -0.4120 -0.3885 -0.3870 -0.3823 -0.3660 -0.3568 -0.3506 -0.3338 -0.2980 -0.2465 1.2878 1.2934 2.3830 2.4130 2.8998 2.9589 3.8745 4.0349 4.4647 4.6924 4.8920 4.9893 5.0721 5.2071 5.3794 5.5266 5.7942 5.8319 8.2330 8.3247 8.7405 8.8934 9.4669 9.5604 10.0047 10.0294 10.1743 10.2107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2165-0.1479 ( 5461 PWs) bands (ev): -5.3550 -5.3541 -5.0451 -5.0438 -4.3063 -4.3044 -0.8990 -0.8789 -0.8447 -0.8276 -0.7895 -0.7801 -0.7651 -0.7504 -0.7330 -0.7278 -0.7121 -0.6645 -0.5885 -0.5613 -0.5331 -0.5127 -0.4721 -0.4523 -0.4355 -0.4255 -0.4120 -0.3885 -0.3870 -0.3823 -0.3660 -0.3567 -0.3506 -0.3338 -0.2980 -0.2465 1.2878 1.2934 2.3830 2.4131 2.8998 2.9589 3.8745 4.0349 4.4647 4.6925 4.8920 4.9893 5.0721 5.2071 5.3794 5.5266 5.7942 5.8319 8.2330 8.3247 8.7405 8.8934 9.4669 9.5604 10.0046 10.0294 10.1743 10.2107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.3608-0.0000 ( 5467 PWs) bands (ev): -5.1347 -5.1336 -4.4955 -4.4939 -4.4812 -4.4797 -0.8669 -0.8549 -0.8365 -0.8216 -0.7912 -0.7599 -0.7550 -0.7364 -0.7347 -0.7027 -0.6970 -0.6258 -0.5609 -0.5527 -0.5283 -0.5056 -0.4692 -0.4260 -0.4139 -0.4097 -0.3969 -0.3922 -0.3837 -0.3712 -0.3591 -0.3483 -0.3211 -0.2832 -0.2648 -0.2486 1.1190 1.1905 2.0267 2.0872 2.3379 2.4031 3.3135 3.5176 3.7509 3.8936 4.1824 4.3369 4.5275 4.6453 4.8521 4.9993 5.7746 5.8367 8.2149 8.3476 8.8218 8.9655 9.1258 9.1748 9.7542 9.8499 10.1313 10.1826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887-0.0000 ( 5467 PWs) bands (ev): -5.1347 -5.1336 -4.4954 -4.4939 -4.4812 -4.4798 -0.8669 -0.8549 -0.8364 -0.8215 -0.7912 -0.7599 -0.7550 -0.7365 -0.7347 -0.7027 -0.6971 -0.6258 -0.5609 -0.5527 -0.5283 -0.5056 -0.4692 -0.4260 -0.4140 -0.4096 -0.3969 -0.3922 -0.3837 -0.3712 -0.3592 -0.3483 -0.3211 -0.2832 -0.2648 -0.2486 1.1190 1.1905 2.0267 2.0872 2.3379 2.4032 3.3135 3.5176 3.7509 3.8936 4.1824 4.3369 4.5275 4.6453 4.8521 4.9993 5.7746 5.8367 8.2148 8.3476 8.8219 8.9656 9.1258 9.1749 9.7542 9.8498 10.1313 10.1826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.3608-0.1479 ( 5459 PWs) bands (ev): -5.0489 -5.0480 -4.7869 -4.7857 -4.2715 -4.2693 -0.8855 -0.8638 -0.8290 -0.8154 -0.7925 -0.7774 -0.7609 -0.7439 -0.7148 -0.7024 -0.6744 -0.6357 -0.5729 -0.5546 -0.5338 -0.4975 -0.4602 -0.4346 -0.4263 -0.4185 -0.4035 -0.3846 -0.3812 -0.3780 -0.3534 -0.3407 -0.3257 -0.3116 -0.2120 -0.1750 1.3237 1.4015 1.8244 1.9006 2.0253 2.0550 3.4237 3.4568 3.8770 3.9474 4.3039 4.3312 4.7464 4.8969 5.2116 5.2389 5.4975 5.5894 8.0211 8.0422 8.6333 8.7156 9.0741 9.1029 9.8698 9.9747 10.1653 10.2564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.3608-0.1479 ( 5459 PWs) bands (ev): -5.0435 -5.0424 -4.7976 -4.7965 -4.2651 -4.2631 -0.8767 -0.8680 -0.8300 -0.8226 -0.7903 -0.7774 -0.7608 -0.7444 -0.7130 -0.7022 -0.6753 -0.6390 -0.5752 -0.5536 -0.5294 -0.5034 -0.4600 -0.4384 -0.4247 -0.4155 -0.4077 -0.3843 -0.3809 -0.3740 -0.3546 -0.3418 -0.3209 -0.3092 -0.2179 -0.1845 1.3332 1.4053 1.8118 1.8552 2.0671 2.1124 3.3816 3.4396 3.9182 4.0269 4.2506 4.3061 4.7309 4.8537 5.1995 5.2415 5.4674 5.5982 8.0057 8.0613 8.6922 8.7871 9.2759 9.3981 9.6394 9.7694 10.2274 10.2816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.1479 ( 5459 PWs) bands (ev): -5.0489 -5.0480 -4.7869 -4.7857 -4.2715 -4.2693 -0.8855 -0.8638 -0.8289 -0.8155 -0.7925 -0.7774 -0.7608 -0.7439 -0.7148 -0.7025 -0.6744 -0.6357 -0.5729 -0.5547 -0.5338 -0.4975 -0.4602 -0.4346 -0.4263 -0.4184 -0.4035 -0.3847 -0.3812 -0.3780 -0.3534 -0.3407 -0.3257 -0.3116 -0.2120 -0.1751 1.3236 1.4015 1.8244 1.9006 2.0253 2.0550 3.4237 3.4568 3.8771 3.9474 4.3039 4.3312 4.7464 4.8969 5.2116 5.2389 5.4975 5.5894 8.0211 8.0422 8.6333 8.7156 9.0741 9.1029 9.8698 9.9747 10.1653 10.2564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.2887 0.1479 ( 5459 PWs) bands (ev): -5.0435 -5.0424 -4.7976 -4.7965 -4.2651 -4.2631 -0.8767 -0.8680 -0.8300 -0.8226 -0.7903 -0.7774 -0.7608 -0.7443 -0.7131 -0.7021 -0.6753 -0.6390 -0.5752 -0.5536 -0.5294 -0.5034 -0.4601 -0.4384 -0.4247 -0.4155 -0.4077 -0.3843 -0.3809 -0.3740 -0.3546 -0.3418 -0.3209 -0.3092 -0.2179 -0.1845 1.3332 1.4053 1.8118 1.8552 2.0671 2.1124 3.3815 3.4396 3.9182 4.0270 4.2506 4.3061 4.7309 4.8537 5.1995 5.2415 5.4674 5.5982 8.0057 8.0613 8.6922 8.7871 9.2759 9.3981 9.6394 9.7694 10.2275 10.2816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.2887-0.1479 ( 5459 PWs) bands (ev): -5.0489 -5.0480 -4.7869 -4.7857 -4.2715 -4.2693 -0.8856 -0.8639 -0.8289 -0.8155 -0.7925 -0.7774 -0.7609 -0.7440 -0.7148 -0.7024 -0.6743 -0.6357 -0.5730 -0.5547 -0.5338 -0.4975 -0.4602 -0.4346 -0.4263 -0.4184 -0.4035 -0.3846 -0.3812 -0.3780 -0.3533 -0.3407 -0.3257 -0.3117 -0.2120 -0.1751 1.3237 1.4015 1.8243 1.9006 2.0253 2.0550 3.4237 3.4568 3.8771 3.9474 4.3039 4.3312 4.7464 4.8969 5.2115 5.2388 5.4975 5.5894 8.0212 8.0422 8.6333 8.7156 9.0741 9.1029 9.8698 9.9747 10.1653 10.2564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.5052-0.0000 ( 5470 PWs) bands (ev): -4.8029 -4.8019 -4.4579 -4.4569 -4.3688 -4.3681 -0.8580 -0.8494 -0.8304 -0.8166 -0.8021 -0.7570 -0.7445 -0.7273 -0.7073 -0.6767 -0.6412 -0.6185 -0.5667 -0.5418 -0.5274 -0.5054 -0.4734 -0.4150 -0.4113 -0.4026 -0.3878 -0.3853 -0.3726 -0.3652 -0.3366 -0.3029 -0.2788 -0.2631 -0.1951 -0.1848 0.8800 0.9129 1.3217 1.3564 2.1928 2.2613 2.8359 2.9158 3.7348 3.8698 4.3152 4.4257 4.4626 4.5472 4.6633 4.7411 5.1867 5.2279 7.6356 7.7359 8.6277 8.7476 8.8000 8.8648 9.5120 9.5672 9.8421 9.9055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750 0.3608-0.0000 ( 5470 PWs) bands (ev): -4.8029 -4.8019 -4.4578 -4.4568 -4.3689 -4.3681 -0.8580 -0.8494 -0.8304 -0.8166 -0.8021 -0.7570 -0.7445 -0.7272 -0.7073 -0.6767 -0.6412 -0.6185 -0.5667 -0.5418 -0.5274 -0.5054 -0.4733 -0.4150 -0.4113 -0.4027 -0.3879 -0.3853 -0.3726 -0.3651 -0.3366 -0.3030 -0.2788 -0.2631 -0.1951 -0.1848 0.8800 0.9129 1.3217 1.3564 2.1928 2.2613 2.8359 2.9158 3.7348 3.8698 4.3152 4.4257 4.4626 4.5473 4.6633 4.7411 5.1867 5.2280 7.6356 7.7358 8.6277 8.7477 8.8000 8.8649 9.5120 9.5672 9.8421 9.9055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.5052-0.1479 ( 5470 PWs) bands (ev): -4.7732 -4.7726 -4.5265 -4.5253 -4.3341 -4.3321 -0.8805 -0.8630 -0.8169 -0.8000 -0.7937 -0.7686 -0.7459 -0.7156 -0.7104 -0.6855 -0.6417 -0.6213 -0.5743 -0.5483 -0.5132 -0.4912 -0.4623 -0.4256 -0.4111 -0.3982 -0.3923 -0.3835 -0.3756 -0.3702 -0.3367 -0.3237 -0.2811 -0.2771 -0.1767 -0.1554 0.9428 0.9753 1.2687 1.2739 2.3407 2.4322 2.9361 2.9940 3.5504 3.6173 3.9331 3.9837 4.2655 4.3214 4.9838 5.0084 5.3999 5.4958 8.0231 8.0599 8.4656 8.6187 8.7269 8.8171 9.6497 9.7370 10.1469 10.2239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.5052-0.1479 ( 5470 PWs) bands (ev): -4.7631 -4.7625 -4.5532 -4.5521 -4.3165 -4.3147 -0.8752 -0.8654 -0.8169 -0.8066 -0.7917 -0.7698 -0.7456 -0.7241 -0.7006 -0.6717 -0.6446 -0.6329 -0.5754 -0.5444 -0.5133 -0.4984 -0.4588 -0.4276 -0.4076 -0.4000 -0.3929 -0.3865 -0.3719 -0.3682 -0.3412 -0.3223 -0.2675 -0.2599 -0.1996 -0.1770 0.9739 1.0085 1.2287 1.2357 2.3710 2.4655 2.9738 3.0082 3.5162 3.6293 3.8921 3.9679 4.2500 4.2981 4.9787 5.0192 5.3855 5.4852 8.0058 8.0680 8.4748 8.5612 8.9945 9.0424 9.5482 9.6429 10.1509 10.2422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750 0.3608 0.1479 ( 5470 PWs) bands (ev): -4.7733 -4.7727 -4.5265 -4.5253 -4.3341 -4.3321 -0.8805 -0.8630 -0.8169 -0.7999 -0.7937 -0.7686 -0.7459 -0.7156 -0.7105 -0.6855 -0.6417 -0.6213 -0.5743 -0.5483 -0.5132 -0.4912 -0.4623 -0.4256 -0.4111 -0.3981 -0.3922 -0.3835 -0.3756 -0.3702 -0.3367 -0.3238 -0.2810 -0.2771 -0.1767 -0.1554 0.9428 0.9753 1.2687 1.2739 2.3407 2.4322 2.9361 2.9939 3.5504 3.6173 3.9331 3.9836 4.2656 4.3215 4.9838 5.0084 5.3998 5.4958 8.0231 8.0599 8.4656 8.6187 8.7269 8.8171 9.6497 9.7371 10.1469 10.2239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3608 0.1479 ( 5470 PWs) bands (ev): -4.7631 -4.7626 -4.5532 -4.5520 -4.3165 -4.3147 -0.8752 -0.8653 -0.8169 -0.8065 -0.7917 -0.7698 -0.7456 -0.7241 -0.7007 -0.6716 -0.6446 -0.6330 -0.5754 -0.5444 -0.5133 -0.4984 -0.4588 -0.4276 -0.4076 -0.3999 -0.3929 -0.3865 -0.3719 -0.3682 -0.3412 -0.3223 -0.2675 -0.2598 -0.1996 -0.1770 0.9739 1.0085 1.2287 1.2357 2.3711 2.4655 2.9738 3.0082 3.5162 3.6293 3.8921 3.9679 4.2500 4.2982 4.9787 5.0192 5.3854 5.4852 8.0058 8.0681 8.4747 8.5611 8.9945 9.0424 9.5482 9.6429 10.1509 10.2422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750-0.3608-0.1479 ( 5470 PWs) bands (ev): -4.7732 -4.7726 -4.5265 -4.5253 -4.3341 -4.3321 -0.8806 -0.8630 -0.8169 -0.7999 -0.7937 -0.7686 -0.7459 -0.7156 -0.7105 -0.6855 -0.6416 -0.6214 -0.5744 -0.5483 -0.5132 -0.4912 -0.4623 -0.4256 -0.4110 -0.3981 -0.3923 -0.3835 -0.3756 -0.3702 -0.3367 -0.3237 -0.2810 -0.2771 -0.1767 -0.1554 0.9428 0.9753 1.2687 1.2739 2.3407 2.4322 2.9361 2.9940 3.5504 3.6173 3.9331 3.9836 4.2656 4.3214 4.9838 5.0084 5.3999 5.4958 8.0231 8.0599 8.4656 8.6187 8.7269 8.8171 9.6497 9.7371 10.1469 10.2239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.0000 ( 5463 PWs) bands (ev): -4.8222 -4.8210 -4.4355 -4.4351 -4.3755 -4.3744 -0.8588 -0.8578 -0.8320 -0.8236 -0.7975 -0.7570 -0.7518 -0.7324 -0.6992 -0.6594 -0.6505 -0.6367 -0.5704 -0.5525 -0.5193 -0.5013 -0.4714 -0.4275 -0.4162 -0.3929 -0.3888 -0.3850 -0.3804 -0.3647 -0.3226 -0.3104 -0.2628 -0.2432 -0.2103 -0.2008 1.0143 1.0865 1.5203 1.5554 2.1174 2.2323 2.7129 2.7513 3.5043 3.7084 4.0123 4.1105 4.2463 4.4360 4.4727 4.5401 5.5236 5.5756 7.5856 7.6768 8.6802 8.7562 9.5284 9.5995 10.4313 10.5530 10.7552 10.7930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.1479 ( 5460 PWs) bands (ev): -4.7683 -4.7674 -4.5801 -4.5791 -4.2868 -4.2849 -0.8856 -0.8766 -0.8173 -0.7971 -0.7861 -0.7690 -0.7496 -0.7355 -0.7034 -0.6824 -0.6419 -0.6262 -0.5772 -0.5542 -0.5186 -0.4870 -0.4619 -0.4340 -0.4159 -0.3936 -0.3913 -0.3867 -0.3775 -0.3732 -0.3337 -0.3132 -0.2998 -0.2741 -0.1762 -0.1559 1.0773 1.1379 1.5209 1.5313 2.1689 2.2818 2.9543 3.0552 3.2105 3.3399 3.5826 3.6059 4.3387 4.4423 4.7297 4.8321 5.5177 5.6173 7.9561 8.0432 8.9804 9.0741 9.1582 9.2872 10.0558 10.1740 10.3681 10.4322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.4330-0.1479 ( 5460 PWs) bands (ev): -4.7683 -4.7674 -4.5801 -4.5791 -4.2868 -4.2849 -0.8856 -0.8766 -0.8173 -0.7971 -0.7861 -0.7690 -0.7496 -0.7355 -0.7033 -0.6824 -0.6419 -0.6262 -0.5772 -0.5542 -0.5186 -0.4870 -0.4619 -0.4340 -0.4159 -0.3936 -0.3913 -0.3867 -0.3774 -0.3732 -0.3337 -0.3132 -0.2998 -0.2741 -0.1762 -0.1559 1.0773 1.1379 1.5209 1.5313 2.1689 2.2818 2.9543 3.0552 3.2105 3.3399 3.5826 3.6058 4.3387 4.4423 4.7297 4.8321 5.5177 5.6173 7.9561 8.0432 8.9804 9.0741 9.1582 9.2872 10.0558 10.1740 10.3681 10.4321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750 0.5052-0.0000 ( 5444 PWs) bands (ev): -4.6174 -4.6171 -4.4757 -4.4754 -4.3294 -4.3288 -0.8618 -0.8464 -0.8394 -0.8257 -0.7998 -0.7539 -0.7453 -0.7421 -0.6718 -0.6584 -0.6302 -0.6235 -0.5737 -0.5427 -0.5283 -0.4996 -0.4718 -0.4397 -0.4102 -0.4087 -0.3825 -0.3783 -0.3742 -0.3729 -0.3012 -0.2763 -0.2478 -0.2331 -0.1817 -0.1719 1.1233 1.1997 1.2383 1.3202 2.0299 2.1197 2.2521 2.3247 3.3304 3.5239 3.7623 3.8700 4.4194 4.4716 4.8821 4.8875 5.1043 5.1437 7.2314 7.3019 8.6309 8.7150 9.2717 9.3150 10.6973 10.7644 10.8498 10.9010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5774-0.1479 ( 5460 PWs) bands (ev): -4.6186 -4.6182 -4.4490 -4.4481 -4.3568 -4.3557 -0.8944 -0.8885 -0.7999 -0.7899 -0.7819 -0.7647 -0.7413 -0.7242 -0.7111 -0.6668 -0.6285 -0.6222 -0.5818 -0.5625 -0.4922 -0.4776 -0.4657 -0.4331 -0.4214 -0.3927 -0.3843 -0.3787 -0.3781 -0.3712 -0.3111 -0.2927 -0.2620 -0.2434 -0.2024 -0.1813 0.9147 0.9376 1.5119 1.5224 2.2253 2.2966 2.6175 2.8418 3.0113 3.2191 3.6124 3.6645 3.9551 3.9874 4.4702 4.4948 5.5047 5.6120 8.0537 8.1905 8.7283 8.7963 9.2553 9.4352 10.2931 10.3631 10.7771 10.8002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.3750 0.5052 0.1479 ( 5460 PWs) bands (ev): -4.6187 -4.6183 -4.4489 -4.4480 -4.3569 -4.3558 -0.8944 -0.8885 -0.7999 -0.7898 -0.7819 -0.7647 -0.7413 -0.7242 -0.7111 -0.6668 -0.6284 -0.6222 -0.5817 -0.5625 -0.4922 -0.4777 -0.4657 -0.4332 -0.4214 -0.3928 -0.3843 -0.3787 -0.3781 -0.3712 -0.3111 -0.2928 -0.2620 -0.2434 -0.2024 -0.1813 0.9147 0.9376 1.5119 1.5223 2.2253 2.2967 2.6175 2.8417 3.0113 3.2191 3.6124 3.6645 3.9552 3.9875 4.4702 4.4948 5.5047 5.6120 8.0537 8.1905 8.7283 8.7963 9.2553 9.4352 10.2932 10.3631 10.7771 10.8002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 6.6446 ev ! total energy = -530.74412706 Ry Harris-Foulkes estimate = -530.74412706 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -272.32313715 Ry hartree contribution = 189.56906673 Ry xc contribution = -191.36026793 Ry ewald contribution = -256.62978865 Ry smearing contrib. (-TS) = -0.00000006 Ry convergence has been achieved in 9 iterations Writing output data file ZnTe.save init_run : 5.50s CPU 5.80s WALL ( 1 calls) electrons : 135.92s CPU 139.08s WALL ( 1 calls) Called by init_run: wfcinit : 4.52s CPU 4.67s WALL ( 1 calls) potinit : 0.16s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 115.32s CPU 118.15s WALL ( 10 calls) sum_band : 18.23s CPU 18.39s WALL ( 10 calls) v_of_rho : 0.13s CPU 0.14s WALL ( 10 calls) v_h : 0.02s CPU 0.02s WALL ( 10 calls) v_xc : 0.11s CPU 0.12s WALL ( 10 calls) newd : 2.39s CPU 2.39s WALL ( 10 calls) mix_rho : 0.08s CPU 0.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.34s WALL ( 1197 calls) cegterg : 108.85s CPU 111.63s WALL ( 570 calls) Called by sum_band: sum_band:bec : 1.70s CPU 1.98s WALL ( 570 calls) addusdens : 0.95s CPU 0.95s WALL ( 10 calls) Called by *egterg: h_psi : 74.35s CPU 76.05s WALL ( 2079 calls) s_psi : 8.74s CPU 8.76s WALL ( 2079 calls) g_psi : 0.14s CPU 0.14s WALL ( 1452 calls) cdiaghg : 18.51s CPU 18.19s WALL ( 1965 calls) cegterg:over : 4.42s CPU 4.05s WALL ( 1452 calls) cegterg:upda : 1.62s CPU 2.13s WALL ( 1452 calls) cegterg:last : 0.88s CPU 1.17s WALL ( 570 calls) Called by h_psi: h_psi:vloc : 64.22s CPU 64.90s WALL ( 2079 calls) h_psi:vnl : 10.09s CPU 11.03s WALL ( 2079 calls) add_vuspsi : 5.41s CPU 6.20s WALL ( 2079 calls) General routines calbec : 6.50s CPU 6.55s WALL ( 2649 calls) fft : 0.40s CPU 0.43s WALL ( 304 calls) ffts : 0.03s CPU 0.03s WALL ( 80 calls) fftw : 76.39s CPU 74.18s WALL ( 454456 calls) interpolate : 0.11s CPU 0.11s WALL ( 80 calls) Parallel routines fft_scatter : 71.28s CPU 50.05s WALL ( 454840 calls) PWSCF : 2m28.36s CPU 2m34.06s WALL This run was terminated on: 14:12:59 27Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=