Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:47:25 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 22 20 5 1060 872 131 Max 23 21 6 1069 895 142 Sum 1627 1443 409 76625 64005 9863 bravais-lattice index = 14 lattice parameter (alat) = 8.2715 a.u. unit-cell volume = 1471.1871 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.271520 celldm(2)= 1.408535 celldm(3)= 1.845628 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.408535 0.000000 ) a(3) = ( 0.000000 0.000000 1.845628 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.709957 -0.000000 ) b(3) = ( 0.000000 0.000000 0.541821 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 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 atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) Te 6.00 127.60000 Te( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7042677 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9228142 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7042677 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9228142 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7042677 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9228142 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7042677 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9228142 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1806070), wk = 0.0277778 k( 3) = ( 0.0000000 0.1774893 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.1774893 0.1806070), wk = 0.0555556 k( 5) = ( 0.0000000 -0.3549787 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.3549787 0.1806070), wk = 0.0277778 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.1806070), wk = 0.0555556 k( 9) = ( 0.1666667 0.1774893 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1774893 0.1806070), wk = 0.1111111 k( 11) = ( 0.1666667 -0.3549787 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.3549787 0.1806070), wk = 0.0555556 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 -0.0000000 0.1806070), wk = 0.0555556 k( 15) = ( 0.3333333 0.1774893 -0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.1774893 0.1806070), wk = 0.1111111 k( 17) = ( 0.3333333 -0.3549787 0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.3549787 0.1806070), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.1806070), wk = 0.0277778 k( 21) = ( -0.5000000 0.1774893 0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.1774893 0.1806070), wk = 0.0555556 k( 23) = ( -0.5000000 -0.3549787 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.3549787 0.1806070), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 7) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2500000 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0277778 k( 21) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0555556 k( 23) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 Dense grid: 76625 G-vectors FFT dimensions: ( 40, 54, 72) Smooth grid: 64005 G-vectors FFT dimensions: ( 40, 54, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 248, 96) NL pseudopotentials 0.51 Mb ( 124, 272) Each V/rho on FFT grid 0.03 Mb ( 2160) Each G-vector array 0.01 Mb ( 1062) G-vector shells 0.00 Mb ( 542) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.45 Mb ( 248, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.80 Mb ( 272, 2, 96) Arrays for rho mixing 0.26 Mb ( 2160, 8) Initial potential from superposition of free atoms starting charge 79.99501, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 36.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.36E-04, avg # of iterations = 5.8 total cpu time spent up to now is 26.8 secs total energy = -654.19659622 Ry Harris-Foulkes estimate = -654.32743205 Ry estimated scf accuracy < 0.18597256 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 3.2 total cpu time spent up to now is 36.8 secs total energy = -654.24215637 Ry Harris-Foulkes estimate = -654.30804287 Ry estimated scf accuracy < 0.12043243 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 2.0 total cpu time spent up to now is 44.9 secs total energy = -654.26977488 Ry Harris-Foulkes estimate = -654.27063860 Ry estimated scf accuracy < 0.00208290 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 5.2 total cpu time spent up to now is 59.4 secs total energy = -654.27058622 Ry Harris-Foulkes estimate = -654.27076675 Ry estimated scf accuracy < 0.00038204 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-07, avg # of iterations = 2.0 total cpu time spent up to now is 68.0 secs total energy = -654.27066147 Ry Harris-Foulkes estimate = -654.27066510 Ry estimated scf accuracy < 0.00000947 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 2.1 total cpu time spent up to now is 77.1 secs total energy = -654.27066381 Ry Harris-Foulkes estimate = -654.27066385 Ry estimated scf accuracy < 0.00000038 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 88.3 secs total energy = -654.27066391 Ry Harris-Foulkes estimate = -654.27066393 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-11, avg # of iterations = 2.0 total cpu time spent up to now is 96.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7983 PWs) bands (ev): -7.8162 -7.8162 -7.8112 -7.8112 -7.7896 -7.7896 -7.7886 -7.7886 -7.7865 -7.7865 -7.7833 -7.7833 -7.7822 -7.7822 -7.7731 -7.7731 -5.3424 -5.3424 -5.3296 -5.3296 -5.3207 -5.3207 -5.3122 -5.3122 -5.2705 -5.2705 -5.2460 -5.2460 -5.2448 -5.2448 -5.2171 -5.2171 -5.2029 -5.2029 -5.1991 -5.1991 -5.1711 -5.1711 -5.1578 -5.1578 -2.9709 -2.9709 -1.2801 -1.2801 -0.6845 -0.6845 -0.3401 -0.3401 0.9052 0.9052 2.9707 2.9707 3.1536 3.1536 4.2588 4.2588 5.0379 5.0379 6.3548 6.3548 6.6624 6.6624 7.1052 7.1052 8.2936 8.2936 8.5909 8.5909 8.8075 8.8075 9.1487 9.1487 9.1680 9.1680 9.1937 9.1937 9.8483 9.8483 9.9378 9.9378 10.6568 10.6568 11.9026 11.9026 11.9770 11.9770 12.6717 12.6717 13.1801 13.1801 13.8753 13.8753 14.1285 14.1285 14.2730 14.2730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1806 ( 7971 PWs) bands (ev): -7.8150 -7.8150 -7.8126 -7.8126 -7.7892 -7.7892 -7.7870 -7.7870 -7.7846 -7.7846 -7.7836 -7.7836 -7.7819 -7.7819 -7.7762 -7.7762 -5.3414 -5.3414 -5.3359 -5.3359 -5.3144 -5.3144 -5.3101 -5.3101 -5.2645 -5.2645 -5.2519 -5.2519 -5.2385 -5.2385 -5.2211 -5.2211 -5.2081 -5.2081 -5.1994 -5.1994 -5.1673 -5.1673 -5.1609 -5.1609 -2.7355 -2.7355 -2.0546 -2.0546 -0.2684 -0.2684 -0.2393 -0.2393 1.4934 1.4934 2.7403 2.7403 2.9945 2.9945 3.4722 3.4722 5.6637 5.6637 6.6503 6.6503 6.7586 6.7586 7.2053 7.2053 7.6156 7.6156 8.1561 8.1561 8.5196 8.5196 8.7906 8.7906 9.3500 9.3500 9.5843 9.5843 9.8811 9.8811 10.4644 10.4644 11.1011 11.1011 12.0625 12.0625 12.5480 12.5480 12.6612 12.6612 12.8934 12.8934 13.5322 13.5322 13.9348 13.9348 14.2793 14.2793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1852 0.1852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1775-0.0000 ( 7981 PWs) bands (ev): -7.8168 -7.8168 -7.8128 -7.8128 -7.7894 -7.7894 -7.7869 -7.7869 -7.7864 -7.7864 -7.7830 -7.7830 -7.7796 -7.7796 -7.7721 -7.7721 -5.3420 -5.3420 -5.3295 -5.3295 -5.3172 -5.3172 -5.3067 -5.3067 -5.2674 -5.2674 -5.2544 -5.2544 -5.2346 -5.2346 -5.2155 -5.2155 -5.2067 -5.2067 -5.2010 -5.2010 -5.1707 -5.1707 -5.1613 -5.1613 -2.7422 -2.7422 -1.1243 -1.1243 -1.1053 -1.1053 -0.4685 -0.4685 0.7646 0.7646 2.0226 2.0226 3.6114 3.6114 4.6396 4.6396 5.6957 5.6957 6.5914 6.5914 7.2118 7.2118 7.6727 7.6727 7.9900 7.9900 8.3473 8.3473 8.7893 8.7893 9.0120 9.0120 9.2177 9.2177 9.5912 9.5912 10.0166 10.0166 10.2396 10.2396 10.4215 10.4215 11.2000 11.2000 11.6499 11.6499 11.8352 11.8352 12.4927 12.4927 13.2387 13.2387 13.9657 13.9657 14.3828 14.3828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8423 0.8423 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1775 0.1806 ( 8010 PWs) bands (ev): -7.8158 -7.8158 -7.8138 -7.8138 -7.7886 -7.7886 -7.7872 -7.7872 -7.7846 -7.7846 -7.7833 -7.7833 -7.7788 -7.7788 -7.7746 -7.7746 -5.3395 -5.3395 -5.3322 -5.3322 -5.3147 -5.3147 -5.3083 -5.3083 -5.2619 -5.2619 -5.2544 -5.2544 -5.2317 -5.2317 -5.2192 -5.2192 -5.2093 -5.2093 -5.2018 -5.2018 -5.1692 -5.1692 -5.1644 -5.1644 -2.5103 -2.5103 -1.8479 -1.8479 -0.8923 -0.8923 -0.4898 -0.4898 1.4037 1.4037 2.2819 2.2819 3.3311 3.3311 3.9157 3.9157 6.0775 6.0775 6.8518 6.8518 7.0987 7.0987 7.6356 7.6356 7.8387 7.8387 8.0314 8.0314 8.4261 8.4261 8.8909 8.8909 9.1970 9.1970 9.5301 9.5301 10.0332 10.0332 10.2922 10.2922 10.9590 10.9590 11.6668 11.6668 12.1570 12.1570 12.3292 12.3292 12.8607 12.8607 13.0746 13.0746 13.6474 13.6474 14.0132 14.0132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3550 0.0000 ( 7978 PWs) bands (ev): -7.8158 -7.8158 -7.8158 -7.8158 -7.7875 -7.7875 -7.7875 -7.7875 -7.7848 -7.7848 -7.7848 -7.7848 -7.7735 -7.7735 -7.7735 -7.7735 -5.3325 -5.3325 -5.3325 -5.3325 -5.3130 -5.3130 -5.3130 -5.3130 -5.2601 -5.2601 -5.2601 -5.2601 -5.2170 -5.2170 -5.2170 -5.2170 -5.2089 -5.2089 -5.2089 -5.2089 -5.1686 -5.1686 -5.1686 -5.1686 -2.0749 -2.0749 -2.0749 -2.0749 -0.6900 -0.6900 -0.6900 -0.6900 1.0102 1.0102 1.0102 1.0102 4.2588 4.2588 4.2588 4.2588 7.0665 7.0665 7.0665 7.0665 7.4860 7.4860 7.4860 7.4860 8.3079 8.3079 8.3079 8.3079 9.0515 9.0515 9.0515 9.0515 9.4137 9.4137 9.4137 9.4137 10.0394 10.0394 10.0394 10.0394 10.3965 10.3965 10.3965 10.3965 11.3306 11.3306 11.3306 11.3306 12.1324 12.1324 12.1324 12.1324 13.8044 13.8044 13.8044 13.8044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9709 0.9709 0.9709 0.9709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3550 0.1806 ( 7964 PWs) bands (ev): -7.8157 -7.8157 -7.8157 -7.8157 -7.7864 -7.7864 -7.7864 -7.7864 -7.7851 -7.7851 -7.7851 -7.7851 -7.7742 -7.7742 -7.7742 -7.7742 -5.3286 -5.3286 -5.3286 -5.3286 -5.3173 -5.3173 -5.3173 -5.3173 -5.2570 -5.2570 -5.2570 -5.2570 -5.2155 -5.2155 -5.2155 -5.2155 -5.2106 -5.2106 -5.2106 -5.2106 -5.1708 -5.1708 -5.1708 -5.1708 -1.8678 -1.8678 -1.8678 -1.8678 -1.2121 -1.2121 -1.2121 -1.2121 1.7227 1.7227 1.7227 1.7227 3.7102 3.7102 3.7102 3.7102 7.3003 7.3003 7.3003 7.3003 7.6522 7.6522 7.6522 7.6522 8.3006 8.3006 8.3006 8.3006 8.5331 8.5331 8.5331 8.5331 8.9400 8.9400 8.9400 8.9400 9.5664 9.5664 9.5664 9.5664 11.2514 11.2514 11.2514 11.2514 12.1023 12.1023 12.1023 12.1023 12.8745 12.8745 12.8745 12.8745 13.8035 13.8035 13.8035 13.8035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 8004 PWs) bands (ev): -7.8147 -7.8147 -7.8087 -7.8087 -7.7951 -7.7951 -7.7904 -7.7904 -7.7869 -7.7869 -7.7831 -7.7831 -7.7800 -7.7800 -7.7726 -7.7726 -5.3410 -5.3410 -5.3352 -5.3352 -5.3157 -5.3157 -5.3091 -5.3091 -5.2641 -5.2641 -5.2517 -5.2517 -5.2482 -5.2482 -5.2306 -5.2306 -5.2080 -5.2080 -5.1910 -5.1910 -5.1733 -5.1733 -5.1644 -5.1644 -2.7703 -2.7703 -1.0988 -1.0988 -0.5536 -0.5536 -0.2708 -0.2708 1.0992 1.0992 2.4514 2.4514 3.0828 3.0828 3.9444 3.9444 5.2538 5.2538 6.2756 6.2756 6.7284 6.7284 7.0928 7.0928 7.1554 7.1554 7.5643 7.5643 8.0987 8.0987 8.3575 8.3575 9.3832 9.3832 9.5639 9.5639 9.6960 9.6960 9.9303 9.9303 11.9491 11.9491 12.2183 12.2183 12.6894 12.6894 13.1925 13.1925 13.3118 13.3118 13.6589 13.6589 13.8411 13.8411 14.3571 14.3571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1806 ( 8006 PWs) bands (ev): -7.8134 -7.8134 -7.8100 -7.8100 -7.7950 -7.7950 -7.7901 -7.7901 -7.7858 -7.7858 -7.7834 -7.7834 -7.7788 -7.7788 -7.7747 -7.7747 -5.3402 -5.3402 -5.3369 -5.3369 -5.3161 -5.3161 -5.3056 -5.3056 -5.2594 -5.2594 -5.2535 -5.2535 -5.2453 -5.2453 -5.2303 -5.2303 -5.2096 -5.2096 -5.1977 -5.1977 -5.1715 -5.1715 -5.1669 -5.1669 -2.5316 -2.5316 -1.8517 -1.8517 -0.2027 -0.2027 -0.1641 -0.1641 1.6434 1.6434 2.3932 2.3932 2.9981 2.9981 3.3924 3.3924 5.6309 5.6309 5.8634 5.8634 6.3336 6.3336 6.7930 6.7930 7.5394 7.5394 7.9728 7.9728 8.3713 8.3713 8.7953 8.7953 9.1126 9.1126 9.4706 9.4706 9.8657 9.8657 10.1123 10.1123 11.4857 11.4857 11.6171 11.6171 12.5164 12.5164 12.8955 12.8955 13.2239 13.2239 13.7839 13.7839 13.9469 13.9469 14.5352 14.5352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1775-0.0000 ( 8002 PWs) bands (ev): -7.8154 -7.8154 -7.8105 -7.8105 -7.7950 -7.7950 -7.7906 -7.7906 -7.7860 -7.7860 -7.7821 -7.7821 -7.7772 -7.7772 -7.7712 -7.7712 -5.3409 -5.3409 -5.3305 -5.3305 -5.3172 -5.3172 -5.3045 -5.3045 -5.2650 -5.2650 -5.2538 -5.2538 -5.2415 -5.2415 -5.2233 -5.2233 -5.2111 -5.2111 -5.1959 -5.1959 -5.1749 -5.1749 -5.1661 -5.1661 -2.5453 -2.5453 -0.9799 -0.9799 -0.9354 -0.9354 -0.3513 -0.3513 0.9088 0.9088 2.1561 2.1561 2.8356 2.8356 4.0004 4.0004 5.8275 5.8275 6.8251 6.8251 7.0204 7.0204 7.3745 7.3745 7.6483 7.6483 7.8357 7.8357 8.0861 8.0861 8.5310 8.5310 8.8922 8.8922 9.3346 9.3346 9.6290 9.6290 9.8766 9.8766 11.4968 11.4968 12.2797 12.2797 12.5136 12.5136 13.0327 13.0327 13.3610 13.3610 13.6036 13.6036 13.8090 13.8090 14.2672 14.2672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1775 0.1806 ( 8003 PWs) bands (ev): -7.8142 -7.8142 -7.8115 -7.8115 -7.7943 -7.7943 -7.7908 -7.7908 -7.7852 -7.7852 -7.7828 -7.7828 -7.7759 -7.7759 -7.7728 -7.7728 -5.3376 -5.3376 -5.3318 -5.3318 -5.3166 -5.3166 -5.3069 -5.3069 -5.2604 -5.2604 -5.2536 -5.2536 -5.2366 -5.2366 -5.2268 -5.2268 -5.2111 -5.2111 -5.2013 -5.2013 -5.1739 -5.1739 -5.1693 -5.1693 -2.3109 -2.3109 -1.6524 -1.6524 -0.7550 -0.7550 -0.3799 -0.3799 1.4793 1.4793 2.1746 2.1746 3.0294 3.0294 3.6381 3.6381 6.0823 6.0823 6.3003 6.3003 6.4565 6.4565 6.7022 6.7022 7.5938 7.5938 7.9446 7.9446 8.7338 8.7338 8.9763 8.9763 9.3862 9.3862 9.7067 9.7067 9.9543 9.9543 10.1498 10.1498 11.0726 11.0726 11.5822 11.5822 11.9411 11.9411 12.4658 12.4658 12.9029 12.9029 13.4839 13.4839 14.0370 14.0370 14.4891 14.4891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3550 0.0000 ( 8008 PWs) bands (ev): -7.8161 -7.8161 -7.8119 -7.8119 -7.7949 -7.7949 -7.7905 -7.7905 -7.7849 -7.7849 -7.7823 -7.7823 -7.7735 -7.7735 -7.7704 -7.7704 -5.3431 -5.3431 -5.3232 -5.3232 -5.3121 -5.3121 -5.3079 -5.3079 -5.2631 -5.2631 -5.2552 -5.2552 -5.2310 -5.2310 -5.2234 -5.2234 -5.2098 -5.2098 -5.2048 -5.2048 -5.1746 -5.1746 -5.1691 -5.1691 -1.8926 -1.8926 -1.8917 -1.8917 -0.5534 -0.5534 -0.5526 -0.5526 1.1652 1.1652 1.1713 1.1713 3.4111 3.4111 3.4138 3.4138 6.9475 6.9475 6.9611 6.9611 7.6868 7.6868 7.7532 7.7532 7.9583 7.9583 8.0137 8.0137 8.4313 8.4313 8.4804 8.4804 8.6356 8.6356 8.7326 8.7326 9.7503 9.7503 9.7507 9.7507 11.1657 11.1657 11.1950 11.1950 12.8433 12.8433 12.9276 12.9276 13.3136 13.3136 13.4953 13.4953 13.5088 13.5088 13.6468 13.6468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3550 0.1806 ( 7990 PWs) bands (ev): -7.8149 -7.8149 -7.8128 -7.8128 -7.7936 -7.7936 -7.7913 -7.7913 -7.7841 -7.7841 -7.7829 -7.7829 -7.7730 -7.7730 -7.7715 -7.7715 -5.3365 -5.3365 -5.3256 -5.3256 -5.3129 -5.3129 -5.3117 -5.3117 -5.2586 -5.2586 -5.2544 -5.2544 -5.2276 -5.2276 -5.2248 -5.2248 -5.2107 -5.2107 -5.2073 -5.2073 -5.1755 -5.1755 -5.1729 -5.1729 -1.6859 -1.6859 -1.6849 -1.6849 -1.0425 -1.0425 -1.0411 -1.0411 1.7220 1.7220 1.7253 1.7253 3.3108 3.3108 3.3117 3.3117 6.4120 6.4120 6.4236 6.4236 7.0414 7.0414 7.0685 7.0685 8.2001 8.2001 8.2004 8.2004 8.7687 8.7687 8.7885 8.7885 9.5033 9.5033 9.5252 9.5252 9.7982 9.7982 9.8805 9.8805 11.2055 11.2055 11.2973 11.2973 12.1610 12.1610 12.2176 12.2176 12.5602 12.5602 12.6402 12.6402 14.1254 14.1254 14.1799 14.1799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 8014 PWs) bands (ev): -7.8127 -7.8127 -7.8060 -7.8060 -7.8009 -7.8009 -7.7945 -7.7945 -7.7868 -7.7868 -7.7832 -7.7832 -7.7777 -7.7777 -7.7724 -7.7724 -5.3485 -5.3485 -5.3318 -5.3318 -5.3080 -5.3080 -5.2946 -5.2946 -5.2814 -5.2814 -5.2746 -5.2746 -5.2391 -5.2391 -5.2345 -5.2345 -5.2232 -5.2232 -5.1858 -5.1858 -5.1793 -5.1793 -5.1643 -5.1643 -2.1779 -2.1779 -0.6571 -0.6571 -0.4067 -0.4067 -0.2889 -0.2889 1.6470 1.6470 1.6662 1.6662 3.0276 3.0276 3.1387 3.1387 5.5172 5.5172 5.6933 5.6933 5.8602 5.8602 6.5240 6.5240 6.7213 6.7213 6.8808 6.8808 7.9952 7.9952 8.3338 8.3338 8.6478 8.6478 8.8424 8.8424 9.8013 9.8013 9.9923 9.9923 11.7349 11.7349 12.0355 12.0355 12.8828 12.8828 13.2702 13.2702 13.7381 13.7381 13.9951 13.9951 14.3736 14.3736 14.7900 14.7901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1806 ( 8019 PWs) bands (ev): -7.8103 -7.8103 -7.8059 -7.8059 -7.8017 -7.8017 -7.7966 -7.7966 -7.7851 -7.7851 -7.7830 -7.7830 -7.7771 -7.7771 -7.7740 -7.7740 -5.3414 -5.3414 -5.3288 -5.3288 -5.3101 -5.3101 -5.3011 -5.3011 -5.2786 -5.2786 -5.2754 -5.2754 -5.2412 -5.2412 -5.2377 -5.2377 -5.2140 -5.2140 -5.1947 -5.1947 -5.1767 -5.1767 -5.1688 -5.1688 -1.9405 -1.9405 -1.2950 -1.2950 -0.3011 -0.3011 -0.1417 -0.1417 1.8440 1.8440 2.0062 2.0062 2.7957 2.7957 2.9368 2.9368 5.4056 5.4056 5.8395 5.8395 5.8956 5.8956 6.6042 6.6042 6.9664 6.9664 7.2387 7.2387 7.5400 7.5400 8.0033 8.0033 8.9040 8.9040 9.0938 9.0938 9.3360 9.3360 9.5773 9.5773 11.7567 11.7567 12.3143 12.3143 12.3675 12.3675 13.0510 13.0510 13.6325 13.6325 14.0890 14.0890 14.7198 14.7198 15.0550 15.0551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1775-0.0000 ( 8023 PWs) bands (ev): -7.8135 -7.8135 -7.8066 -7.8066 -7.8017 -7.8017 -7.7965 -7.7965 -7.7865 -7.7865 -7.7809 -7.7809 -7.7743 -7.7743 -7.7710 -7.7710 -5.3479 -5.3479 -5.3279 -5.3279 -5.3054 -5.3054 -5.2950 -5.2950 -5.2826 -5.2826 -5.2709 -5.2709 -5.2427 -5.2427 -5.2346 -5.2346 -5.2135 -5.2135 -5.1935 -5.1935 -5.1799 -5.1799 -5.1629 -5.1629 -1.9699 -1.9699 -0.6904 -0.6904 -0.5373 -0.5373 -0.2259 -0.2259 1.1637 1.1637 2.0338 2.0338 2.3390 2.3390 2.8373 2.8373 5.4336 5.4336 5.5234 5.5234 6.5370 6.5370 6.7335 6.7335 7.1261 7.1261 7.8226 7.8226 7.9518 7.9518 8.5265 8.5265 8.8473 8.8473 9.1428 9.1428 9.9971 9.9971 10.1960 10.1960 11.7350 11.7350 12.0019 12.0019 12.5117 12.5117 12.8674 12.8674 13.0936 13.0936 13.6370 13.6370 14.3533 14.3533 14.7035 14.7035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1775 0.1806 ( 8010 PWs) bands (ev): -7.8114 -7.8114 -7.8077 -7.8077 -7.8010 -7.8010 -7.7977 -7.7977 -7.7850 -7.7850 -7.7817 -7.7817 -7.7741 -7.7741 -7.7721 -7.7721 -5.3381 -5.3381 -5.3237 -5.3237 -5.3105 -5.3105 -5.3027 -5.3027 -5.2770 -5.2770 -5.2710 -5.2710 -5.2443 -5.2443 -5.2393 -5.2393 -5.2092 -5.2092 -5.1984 -5.1984 -5.1775 -5.1775 -5.1684 -5.1684 -1.7394 -1.7394 -1.1259 -1.1259 -0.5162 -0.5162 -0.2504 -0.2504 1.4767 1.4767 1.8577 1.8577 2.5418 2.5418 2.7395 2.7395 5.4064 5.4064 6.1443 6.1443 6.5042 6.5042 6.6261 6.6261 7.0628 7.0628 7.4668 7.4668 8.0199 8.0199 8.6002 8.6002 8.8429 8.8429 9.0941 9.0941 9.3023 9.3023 9.8756 9.8756 11.4682 11.4682 12.0220 12.0220 12.6339 12.6339 13.2520 13.2520 13.6918 13.6918 13.9350 13.9350 14.4757 14.4758 14.6074 14.6074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3550 0.0000 ( 8020 PWs) bands (ev): -7.8139 -7.8139 -7.8081 -7.8081 -7.8030 -7.8030 -7.7972 -7.7972 -7.7829 -7.7829 -7.7818 -7.7818 -7.7711 -7.7711 -7.7699 -7.7699 -5.3490 -5.3490 -5.3179 -5.3179 -5.3020 -5.3020 -5.2962 -5.2962 -5.2907 -5.2907 -5.2629 -5.2629 -5.2450 -5.2450 -5.2370 -5.2370 -5.2059 -5.2059 -5.1983 -5.1983 -5.1769 -5.1769 -5.1663 -5.1663 -1.3889 -1.3889 -1.3870 -1.3870 -0.2986 -0.2986 -0.2970 -0.2970 1.4589 1.4589 1.4722 1.4722 2.2496 2.2496 2.2550 2.2550 5.8126 5.8126 5.8585 5.8585 6.0978 6.0978 6.1472 6.1472 8.6156 8.6156 8.6201 8.6201 8.7298 8.7298 8.7746 8.7746 9.4398 9.4398 9.4757 9.4757 9.8063 9.8063 9.8530 9.8530 11.4925 11.4925 11.5712 11.5712 12.1765 12.1765 12.2548 12.2548 12.7629 12.7629 13.1243 13.1243 13.9818 13.9818 14.3581 14.3581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3550 0.1806 ( 8012 PWs) bands (ev): -7.8120 -7.8120 -7.8089 -7.8089 -7.8019 -7.8019 -7.7987 -7.7987 -7.7819 -7.7819 -7.7812 -7.7812 -7.7718 -7.7718 -7.7711 -7.7711 -5.3373 -5.3373 -5.3183 -5.3183 -5.3028 -5.3028 -5.3023 -5.3023 -5.2834 -5.2834 -5.2674 -5.2674 -5.2463 -5.2463 -5.2433 -5.2433 -5.2034 -5.2034 -5.1990 -5.1990 -5.1770 -5.1770 -5.1712 -5.1712 -1.1952 -1.1952 -1.1933 -1.1933 -0.6382 -0.6382 -0.6362 -0.6362 1.5443 1.5443 1.5508 1.5508 2.3585 2.3585 2.3621 2.3621 5.7464 5.7464 5.7528 5.7528 7.0411 7.0411 7.0421 7.0421 7.3514 7.3514 7.3809 7.3809 8.7158 8.7158 8.7454 8.7454 9.3343 9.3343 9.3374 9.3374 9.8409 9.8409 9.8430 9.8430 11.3742 11.3742 11.4410 11.4410 12.3279 12.3279 12.4736 12.4736 13.4298 13.4298 13.4529 13.4529 14.3304 14.3304 14.3335 14.3336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 8002 PWs) bands (ev): -7.8105 -7.8105 -7.8105 -7.8105 -7.7983 -7.7983 -7.7983 -7.7983 -7.7841 -7.7841 -7.7841 -7.7841 -7.7750 -7.7750 -7.7750 -7.7750 -5.3427 -5.3427 -5.3427 -5.3427 -5.2977 -5.2977 -5.2977 -5.2977 -5.2774 -5.2774 -5.2774 -5.2774 -5.2547 -5.2547 -5.2547 -5.2547 -5.1978 -5.1978 -5.1978 -5.1978 -5.1699 -5.1699 -5.1699 -5.1699 -1.2666 -1.2666 -1.2666 -1.2666 -0.2707 -0.2707 -0.2707 -0.2707 2.0391 2.0391 2.0391 2.0391 2.4922 2.4922 2.4922 2.4922 5.1798 5.1798 5.1798 5.1798 6.2311 6.2311 6.2311 6.2311 6.8443 6.8443 6.8443 6.8443 7.5667 7.5667 7.5667 7.5667 8.9907 8.9907 8.9907 8.9907 9.9654 9.9654 9.9654 9.9654 11.0281 11.0281 11.0281 11.0281 13.4140 13.4140 13.4140 13.4140 14.1220 14.1220 14.1220 14.1220 14.6701 14.6701 14.6701 14.6701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1806 ( 7996 PWs) bands (ev): -7.8076 -7.8076 -7.8076 -7.8076 -7.8015 -7.8015 -7.8015 -7.8015 -7.7816 -7.7816 -7.7816 -7.7816 -7.7770 -7.7770 -7.7770 -7.7770 -5.3317 -5.3317 -5.3317 -5.3317 -5.3057 -5.3057 -5.3057 -5.3057 -5.2769 -5.2769 -5.2769 -5.2769 -5.2606 -5.2606 -5.2606 -5.2606 -5.1907 -5.1907 -5.1907 -5.1907 -5.1765 -5.1765 -5.1765 -5.1765 -1.0642 -1.0642 -1.0642 -1.0642 -0.5797 -0.5797 -0.5797 -0.5797 2.1686 2.1686 2.1686 2.1686 2.4161 2.4161 2.4161 2.4161 5.7083 5.7083 5.7083 5.7083 6.3104 6.3104 6.3104 6.3104 6.5328 6.5328 6.5328 6.5328 7.7352 7.7352 7.7352 7.7352 8.3559 8.3559 8.3559 8.3559 9.4051 9.4051 9.4051 9.4051 11.9609 11.9609 11.9609 11.9609 12.8610 12.8610 12.8610 12.8610 13.7481 13.7481 13.7481 13.7481 15.3799 15.3799 15.3799 15.3799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1775 0.0000 ( 8028 PWs) bands (ev): -7.8138 -7.8138 -7.8048 -7.8048 -7.8024 -7.8024 -7.8016 -7.8016 -7.7858 -7.7858 -7.7774 -7.7774 -7.7748 -7.7748 -7.7724 -7.7724 -5.3503 -5.3503 -5.3277 -5.3277 -5.2960 -5.2960 -5.2950 -5.2950 -5.2811 -5.2811 -5.2791 -5.2791 -5.2574 -5.2574 -5.2526 -5.2526 -5.1953 -5.1953 -5.1921 -5.1921 -5.1831 -5.1831 -5.1615 -5.1615 -1.1286 -1.1286 -1.1276 -1.1276 -0.2588 -0.2588 -0.2521 -0.2521 1.5892 1.5892 1.6029 1.6029 2.3691 2.3691 2.3865 2.3865 4.9083 4.9083 4.9780 4.9780 6.0564 6.0564 6.2394 6.2394 7.5197 7.5197 7.6895 7.6895 8.2172 8.2172 8.2274 8.2274 9.3027 9.3027 9.3649 9.3649 10.3085 10.3085 10.3399 10.3399 11.0781 11.0781 11.2483 11.2483 12.1456 12.1456 12.4919 12.4919 13.4158 13.4158 13.6585 13.6585 14.3566 14.3566 14.6491 14.6491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1775 0.1806 ( 8010 PWs) bands (ev): -7.8107 -7.8107 -7.8046 -7.8046 -7.8039 -7.8039 -7.8025 -7.8025 -7.7834 -7.7834 -7.7778 -7.7778 -7.7761 -7.7761 -7.7735 -7.7735 -5.3366 -5.3366 -5.3179 -5.3179 -5.3047 -5.3047 -5.2988 -5.2988 -5.2831 -5.2831 -5.2763 -5.2763 -5.2638 -5.2638 -5.2613 -5.2613 -5.1935 -5.1935 -5.1871 -5.1871 -5.1841 -5.1841 -5.1685 -5.1685 -0.9390 -0.9390 -0.9385 -0.9385 -0.5078 -0.5078 -0.5050 -0.5050 1.7119 1.7119 1.7221 1.7221 2.1025 2.1025 2.1147 2.1147 5.5907 5.5907 5.6549 5.6549 6.6920 6.6920 6.7362 6.7362 7.2012 7.2012 7.3198 7.3198 7.8446 7.8446 8.0520 8.0520 8.4205 8.4205 8.5398 8.5398 9.2075 9.2075 9.2599 9.2599 12.1125 12.1125 12.2219 12.2219 13.0630 13.0630 13.1697 13.1697 13.8992 13.8992 13.9969 13.9969 14.4128 14.4128 14.4836 14.4836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3550 0.0000 ( 8060 PWs) bands (ev): -7.8110 -7.8110 -7.8110 -7.8110 -7.8025 -7.8025 -7.8025 -7.8025 -7.7802 -7.7802 -7.7802 -7.7802 -7.7712 -7.7712 -7.7712 -7.7712 -5.3375 -5.3375 -5.3375 -5.3375 -5.2906 -5.2906 -5.2906 -5.2906 -5.2843 -5.2843 -5.2843 -5.2843 -5.2550 -5.2550 -5.2550 -5.2550 -5.1926 -5.1926 -5.1926 -5.1926 -5.1711 -5.1711 -5.1711 -5.1711 -0.9311 -0.9311 -0.9311 -0.9311 -0.3000 -0.3000 -0.3000 -0.3000 1.2877 1.2877 1.2877 1.2877 2.1511 2.1511 2.1511 2.1511 5.2472 5.2472 5.2472 5.2472 5.3997 5.3997 5.3997 5.3997 9.0243 9.0243 9.0243 9.0243 9.1526 9.1526 9.1526 9.1526 9.7304 9.7304 9.7304 9.7304 10.5274 10.5274 10.5274 10.5274 10.6343 10.6343 10.6343 10.6343 11.8342 11.8342 11.8342 11.8342 12.3981 12.3981 12.3981 12.3981 13.8145 13.8145 13.8145 13.8145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0022 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3550 0.1806 ( 8012 PWs) bands (ev): -7.8087 -7.8087 -7.8087 -7.8087 -7.8044 -7.8044 -7.8044 -7.8044 -7.7781 -7.7781 -7.7781 -7.7781 -7.7736 -7.7736 -7.7736 -7.7736 -5.3239 -5.3239 -5.3239 -5.3239 -5.2948 -5.2948 -5.2948 -5.2948 -5.2859 -5.2859 -5.2859 -5.2859 -5.2645 -5.2645 -5.2645 -5.2645 -5.1879 -5.1879 -5.1879 -5.1879 -5.1764 -5.1764 -5.1764 -5.1764 -0.7686 -0.7686 -0.7686 -0.7686 -0.4438 -0.4438 -0.4438 -0.4438 1.3522 1.3522 1.3522 1.3522 1.7656 1.7656 1.7656 1.7656 6.0064 6.0064 6.0064 6.0064 6.2815 6.2815 6.2815 6.2815 7.7248 7.7248 7.7248 7.7248 8.2430 8.2430 8.2430 8.2430 9.3005 9.3005 9.3005 9.3005 9.6377 9.6377 9.6377 9.6377 11.8636 11.8636 11.8636 11.8636 12.0620 12.0620 12.0620 12.0620 13.7288 13.7288 13.7288 13.7288 14.2379 14.2379 14.2379 14.2379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.4442 ev ! total energy = -654.27066392 Ry Harris-Foulkes estimate = -654.27066392 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -152.44974762 Ry hartree contribution = 130.83879816 Ry xc contribution = -196.30297329 Ry ewald contribution = -436.35668187 Ry smearing contrib. (-TS) = -0.00005930 Ry convergence has been achieved in 8 iterations Writing output data file TePb.save init_run : 2.91s CPU 2.99s WALL ( 1 calls) electrons : 89.96s CPU 90.83s WALL ( 1 calls) Called by init_run: wfcinit : 2.62s CPU 2.66s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 78.53s CPU 79.25s WALL ( 9 calls) sum_band : 10.60s CPU 10.71s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.03s WALL ( 9 calls) newd : 0.83s CPU 0.84s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.14s WALL ( 456 calls) cegterg : 76.46s CPU 77.12s WALL ( 216 calls) Called by sum_band: sum_band:bec : 1.94s CPU 1.97s WALL ( 216 calls) addusdens : 0.28s CPU 0.29s WALL ( 9 calls) Called by *egterg: h_psi : 43.70s CPU 44.24s WALL ( 929 calls) s_psi : 4.58s CPU 4.60s WALL ( 929 calls) g_psi : 0.04s CPU 0.05s WALL ( 689 calls) cdiaghg : 23.27s CPU 23.32s WALL ( 881 calls) cegterg:over : 3.12s CPU 3.14s WALL ( 689 calls) cegterg:upda : 1.62s CPU 1.65s WALL ( 689 calls) cegterg:last : 0.64s CPU 0.64s WALL ( 216 calls) cdiaghg:chol : 0.88s CPU 0.93s WALL ( 881 calls) cdiaghg:inve : 0.73s CPU 0.64s WALL ( 881 calls) cdiaghg:para : 1.54s CPU 1.59s WALL ( 1762 calls) Called by h_psi: h_psi:vloc : 36.72s CPU 37.22s WALL ( 929 calls) h_psi:vnl : 6.92s CPU 6.93s WALL ( 929 calls) add_vuspsi : 3.63s CPU 3.64s WALL ( 929 calls) General routines calbec : 4.47s CPU 4.51s WALL ( 1145 calls) fft : 0.16s CPU 0.16s WALL ( 273 calls) ffts : 0.04s CPU 0.03s WALL ( 72 calls) fftw : 42.50s CPU 43.15s WALL ( 268648 calls) interpolate : 0.07s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 33.39s CPU 33.66s WALL ( 268993 calls) PWSCF : 1m40.74s CPU 1m43.90s WALL This run was terminated on: 8:49: 9 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=