Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9: 6:21 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 35 26 7 2535 1618 243 Max 36 27 8 2550 1644 253 Sum 2585 1923 549 183117 117453 17841 bravais-lattice index = 14 lattice parameter (alat) = 11.5708 a.u. unit-cell volume = 2878.9186 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 242.0000 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)= 11.570792 celldm(2)= 1.027764 celldm(3)= 1.933366 celldm(4)= -0.196631 celldm(5)= -0.145910 celldm(6)= -0.228521 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.234865 1.000569 0.000000 ) a(3) = ( -0.282098 -0.456709 1.857348 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.234732 0.209601 ) b(2) = ( 0.000000 0.999432 0.245754 ) b(3) = ( 0.000000 0.000000 0.538402 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 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. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 S 6.00 32.06500 S( 1.00) Tl 13.00 204.38330 Tl( 1.00) Sb 5.00 121.76000 Sb( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1794674), wk = 0.0416667 k( 3) = ( 0.0000000 0.2498579 0.0614384), wk = 0.0416667 k( 4) = ( 0.0000000 0.2498579 0.2409058), wk = 0.0416667 k( 5) = ( 0.0000000 0.2498579 -0.1180290), wk = 0.0416667 k( 6) = ( 0.0000000 -0.4997159 -0.1228768), wk = 0.0208333 k( 7) = ( 0.0000000 -0.4997159 0.0565906), wk = 0.0416667 k( 8) = ( 0.2500000 0.0586830 0.0524003), wk = 0.0416667 k( 9) = ( 0.2500000 0.0586830 0.2318677), wk = 0.0416667 k( 10) = ( 0.2500000 0.0586830 -0.1270670), wk = 0.0416667 k( 11) = ( 0.2500000 0.3085410 0.1138387), wk = 0.0416667 k( 12) = ( 0.2500000 0.3085410 0.2933061), wk = 0.0416667 k( 13) = ( 0.2500000 0.3085410 -0.0656287), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4410329 -0.0704765), wk = 0.0416667 k( 15) = ( 0.2500000 -0.4410329 0.1089909), wk = 0.0416667 k( 16) = ( 0.2500000 -0.4410329 -0.2499438), wk = 0.0416667 k( 17) = ( 0.2500000 -0.1911749 -0.0090381), wk = 0.0416667 k( 18) = ( 0.2500000 -0.1911749 0.1704293), wk = 0.0416667 k( 19) = ( 0.2500000 -0.1911749 -0.1885054), wk = 0.0416667 k( 20) = ( -0.5000000 -0.1173660 -0.1048006), wk = 0.0208333 k( 21) = ( -0.5000000 -0.1173660 0.0746667), wk = 0.0416667 k( 22) = ( -0.5000000 0.1324919 -0.0433622), wk = 0.0416667 k( 23) = ( -0.5000000 0.1324919 0.1361051), wk = 0.0416667 k( 24) = ( -0.5000000 0.1324919 -0.2228296), wk = 0.0416667 k( 25) = ( -0.5000000 -0.6170819 -0.2276774), wk = 0.0208333 k( 26) = ( -0.5000000 -0.6170819 -0.0482100), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 183117 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 117453 G-vectors FFT dimensions: ( 50, 54, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.98 Mb ( 446, 144) NL pseudopotentials 1.85 Mb ( 223, 544) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2543) G-vector shells 0.02 Mb ( 2543) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.92 Mb ( 446, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 2.39 Mb ( 544, 2, 144) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 119.98947, renormalised to 120.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 12.8 secs per-process dynamical memory: 77.7 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.69E-04, avg # of iterations = 1.8 total cpu time spent up to now is 58.9 secs total energy = -712.91557788 Ry Harris-Foulkes estimate = -713.64250837 Ry estimated scf accuracy < 1.01313683 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.44E-04, avg # of iterations = 3.0 total cpu time spent up to now is 87.8 secs total energy = -713.06696015 Ry Harris-Foulkes estimate = -713.66879282 Ry estimated scf accuracy < 1.30458664 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.44E-04, avg # of iterations = 5.0 total cpu time spent up to now is 123.8 secs total energy = -710.02607470 Ry Harris-Foulkes estimate = -714.33881206 Ry estimated scf accuracy < 1123.57466798 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.44E-04, avg # of iterations = 3.3 total cpu time spent up to now is 153.9 secs total energy = -713.21003608 Ry Harris-Foulkes estimate = -713.42541549 Ry estimated scf accuracy < 9.74200077 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.44E-04, avg # of iterations = 2.0 total cpu time spent up to now is 177.3 secs total energy = -713.30520512 Ry Harris-Foulkes estimate = -713.40464169 Ry estimated scf accuracy < 2.71499850 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.44E-04, avg # of iterations = 2.0 total cpu time spent up to now is 198.7 secs total energy = -713.35636296 Ry Harris-Foulkes estimate = -713.36664676 Ry estimated scf accuracy < 0.04446234 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-05, avg # of iterations = 4.0 total cpu time spent up to now is 226.9 secs total energy = -713.35784451 Ry Harris-Foulkes estimate = -713.36480992 Ry estimated scf accuracy < 0.08347361 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-05, avg # of iterations = 2.3 total cpu time spent up to now is 250.9 secs total energy = -713.35194520 Ry Harris-Foulkes estimate = -713.37405410 Ry estimated scf accuracy < 1.06930190 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-05, avg # of iterations = 2.0 total cpu time spent up to now is 273.3 secs total energy = -713.36279204 Ry Harris-Foulkes estimate = -713.36318509 Ry estimated scf accuracy < 0.00793186 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-06, avg # of iterations = 4.1 total cpu time spent up to now is 298.3 secs total energy = -713.36118825 Ry Harris-Foulkes estimate = -713.36502114 Ry estimated scf accuracy < 0.18987938 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-06, avg # of iterations = 2.0 total cpu time spent up to now is 320.9 secs total energy = -713.36310045 Ry Harris-Foulkes estimate = -713.36320531 Ry estimated scf accuracy < 0.00600100 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-06, avg # of iterations = 1.0 negative rho (up, down): 3.875E-06 0.000E+00 total cpu time spent up to now is 340.4 secs total energy = -713.36101586 Ry Harris-Foulkes estimate = -713.36315989 Ry estimated scf accuracy < 0.00565440 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-06, avg # of iterations = 4.3 total cpu time spent up to now is 373.9 secs total energy = -713.32279171 Ry Harris-Foulkes estimate = -713.39868582 Ry estimated scf accuracy < 4.22232547 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-06, avg # of iterations = 3.6 total cpu time spent up to now is 405.7 secs total energy = -713.36305996 Ry Harris-Foulkes estimate = -713.36298837 Ry estimated scf accuracy < 0.00285562 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-06, avg # of iterations = 2.0 total cpu time spent up to now is 427.6 secs total energy = -713.36298497 Ry Harris-Foulkes estimate = -713.36322572 Ry estimated scf accuracy < 0.01246062 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-06, avg # of iterations = 2.0 total cpu time spent up to now is 449.3 secs total energy = -713.36311137 Ry Harris-Foulkes estimate = -713.36311153 Ry estimated scf accuracy < 0.00010637 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-08, avg # of iterations = 1.0 total cpu time spent up to now is 469.1 secs total energy = -713.36311400 Ry Harris-Foulkes estimate = -713.36311400 Ry estimated scf accuracy < 0.00002718 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-08, avg # of iterations = 2.0 total cpu time spent up to now is 490.8 secs total energy = -713.36311263 Ry Harris-Foulkes estimate = -713.36311749 Ry estimated scf accuracy < 0.00020606 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-08, avg # of iterations = 2.0 total cpu time spent up to now is 513.3 secs total energy = -713.36311568 Ry Harris-Foulkes estimate = -713.36311540 Ry estimated scf accuracy < 0.00002018 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-08, avg # of iterations = 2.0 total cpu time spent up to now is 535.9 secs total energy = -713.36311412 Ry Harris-Foulkes estimate = -713.36311817 Ry estimated scf accuracy < 0.00017899 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-08, avg # of iterations = 2.0 total cpu time spent up to now is 557.9 secs total energy = -713.36311683 Ry Harris-Foulkes estimate = -713.36311634 Ry estimated scf accuracy < 0.00000567 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-09, avg # of iterations = 2.0 negative rho (up, down): 1.093E-07 0.000E+00 total cpu time spent up to now is 579.4 secs total energy = -713.36311770 Ry Harris-Foulkes estimate = -713.36311711 Ry estimated scf accuracy < 0.00000025 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-10, avg # of iterations = 2.7 negative rho (up, down): 1.968E-06 0.000E+00 total cpu time spent up to now is 605.8 secs total energy = -713.36311812 Ry Harris-Foulkes estimate = -713.36311793 Ry estimated scf accuracy < 0.00000113 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-10, avg # of iterations = 3.0 negative rho (up, down): 2.262E-06 0.000E+00 total cpu time spent up to now is 635.1 secs total energy = -713.36311833 Ry Harris-Foulkes estimate = -713.36311926 Ry estimated scf accuracy < 0.00004728 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-10, avg # of iterations = 3.0 negative rho (up, down): 2.741E-06 0.000E+00 total cpu time spent up to now is 661.7 secs total energy = -713.36311887 Ry Harris-Foulkes estimate = -713.36311888 Ry estimated scf accuracy < 0.00000177 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-10, avg # of iterations = 2.1 negative rho (up, down): 1.749E-06 0.000E+00 total cpu time spent up to now is 686.3 secs total energy = -713.36311838 Ry Harris-Foulkes estimate = -713.36311901 Ry estimated scf accuracy < 0.00000618 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-10, avg # of iterations = 3.0 negative rho (up, down): 2.540E-06 0.000E+00 total cpu time spent up to now is 716.5 secs total energy = -713.36311788 Ry Harris-Foulkes estimate = -713.36311967 Ry estimated scf accuracy < 0.00008248 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-10, avg # of iterations = 3.0 negative rho (up, down): 2.126E-06 0.000E+00 total cpu time spent up to now is 746.6 secs total energy = -713.36311877 Ry Harris-Foulkes estimate = -713.36311898 Ry estimated scf accuracy < 0.00000240 Ry iteration # 29 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-10, avg # of iterations = 2.5 negative rho (up, down): 2.424E-06 0.000E+00 total cpu time spent up to now is 772.0 secs total energy = -713.36311886 Ry Harris-Foulkes estimate = -713.36311891 Ry estimated scf accuracy < 0.00000354 Ry iteration # 30 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-10, avg # of iterations = 2.0 negative rho (up, down): 2.416E-06 0.000E+00 total cpu time spent up to now is 796.9 secs total energy = -713.36311888 Ry Harris-Foulkes estimate = -713.36311899 Ry estimated scf accuracy < 0.00000492 Ry iteration # 31 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-10, avg # of iterations = 2.0 negative rho (up, down): 2.578E-06 0.000E+00 total cpu time spent up to now is 820.5 secs total energy = -713.36311895 Ry Harris-Foulkes estimate = -713.36311896 Ry estimated scf accuracy < 0.00000191 Ry iteration # 32 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-10, avg # of iterations = 2.0 negative rho (up, down): 2.519E-06 0.000E+00 total cpu time spent up to now is 843.6 secs total energy = -713.36311897 Ry Harris-Foulkes estimate = -713.36311898 Ry estimated scf accuracy < 0.00000010 Ry iteration # 33 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-11, avg # of iterations = 2.0 negative rho (up, down): 2.584E-06 0.000E+00 total cpu time spent up to now is 864.4 secs total energy = -713.36311899 Ry Harris-Foulkes estimate = -713.36311897 Ry estimated scf accuracy < 0.00000002 Ry iteration # 34 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 2.0 negative rho (up, down): 2.589E-06 0.000E+00 total cpu time spent up to now is 889.5 secs total energy = -713.36311900 Ry Harris-Foulkes estimate = -713.36311900 Ry estimated scf accuracy < 0.00000016 Ry iteration # 35 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 2.0 negative rho (up, down): 2.624E-06 0.000E+00 total cpu time spent up to now is 912.4 secs total energy = -713.36311901 Ry Harris-Foulkes estimate = -713.36311900 Ry estimated scf accuracy < 0.00000004 Ry iteration # 36 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 2.0 negative rho (up, down): 2.695E-06 0.000E+00 total cpu time spent up to now is 936.8 secs total energy = -713.36311902 Ry Harris-Foulkes estimate = -713.36311902 Ry estimated scf accuracy < 0.00000028 Ry iteration # 37 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 2.0 negative rho (up, down): 2.686E-06 0.000E+00 total cpu time spent up to now is 961.9 secs total energy = -713.36311903 Ry Harris-Foulkes estimate = -713.36311903 Ry estimated scf accuracy < 0.00000001 Ry iteration # 38 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-12, avg # of iterations = 2.0 negative rho (up, down): 2.745E-06 0.000E+00 total cpu time spent up to now is 986.4 secs total energy = -713.36311903 Ry Harris-Foulkes estimate = -713.36311904 Ry estimated scf accuracy < 0.00000021 Ry iteration # 39 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-12, avg # of iterations = 3.0 negative rho (up, down): 2.711E-06 0.000E+00 total cpu time spent up to now is 1014.2 secs total energy = -713.36311903 Ry Harris-Foulkes estimate = -713.36311906 Ry estimated scf accuracy < 0.00000104 Ry iteration # 40 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-12, avg # of iterations = 3.0 negative rho (up, down): 2.717E-06 0.000E+00 total cpu time spent up to now is 1040.8 secs total energy = -713.36311904 Ry Harris-Foulkes estimate = -713.36311904 Ry estimated scf accuracy < 0.00000029 Ry iteration # 41 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-12, avg # of iterations = 3.0 negative rho (up, down): 2.742E-06 0.000E+00 total cpu time spent up to now is 1066.9 secs total energy = -713.36311904 Ry Harris-Foulkes estimate = -713.36311904 Ry estimated scf accuracy < 0.00000026 Ry iteration # 42 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-12, avg # of iterations = 2.0 negative rho (up, down): 2.683E-06 0.000E+00 total cpu time spent up to now is 1091.9 secs total energy = -713.36311902 Ry Harris-Foulkes estimate = -713.36311904 Ry estimated scf accuracy < 0.00000002 Ry iteration # 43 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-12, avg # of iterations = 2.0 negative rho (up, down): 2.718E-06 0.000E+00 total cpu time spent up to now is 1117.7 secs total energy = -713.36311904 Ry Harris-Foulkes estimate = -713.36311904 Ry estimated scf accuracy < 0.00000014 Ry iteration # 44 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-12, avg # of iterations = 2.0 negative rho (up, down): 2.719E-06 0.000E+00 total cpu time spent up to now is 1143.4 secs total energy = -713.36311904 Ry Harris-Foulkes estimate = -713.36311904 Ry estimated scf accuracy < 0.00000004 Ry iteration # 45 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-12, avg # of iterations = 2.0 negative rho (up, down): 2.727E-06 0.000E+00 total cpu time spent up to now is 1165.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14689 PWs) bands (ev): -7.8361 -7.8361 -7.3593 -7.3593 -6.9710 -6.9710 -6.1395 -6.1395 -6.0643 -6.0643 -6.0326 -6.0326 -5.9725 -5.9725 -5.9652 -5.9652 -5.5396 -5.5396 -5.5116 -5.5116 -5.4924 -5.4924 -5.4406 -5.4406 -5.4233 -5.4233 -5.3758 -5.3758 -5.3659 -5.3659 -5.3188 -5.3188 -3.4091 -3.4091 -3.3875 -3.3875 -3.3670 -3.3670 -3.3544 -3.3544 -3.3261 -3.3261 -3.3197 -3.3197 -3.3147 -3.3147 -3.2941 -3.2941 -3.2906 -3.2906 -3.2669 -3.2669 -3.2570 -3.2570 -3.2470 -3.2470 -2.7320 -2.7320 -1.9803 -1.9803 -1.6290 -1.6290 -1.3492 -1.3492 0.7080 0.7080 0.9464 0.9464 0.9675 0.9675 1.2153 1.2153 1.4339 1.4339 1.4482 1.4482 1.7535 1.7535 2.1543 2.1543 2.1618 2.1618 2.4849 2.4849 2.5652 2.5652 2.6292 2.6292 2.7073 2.7073 3.3157 3.3157 3.3878 3.3878 3.4557 3.4557 3.8176 3.8176 4.0853 4.0853 4.1644 4.1644 4.5877 4.5877 4.7103 4.7103 4.7798 4.7798 4.8792 4.8792 4.8901 4.8901 5.2524 5.2524 5.3138 5.3138 5.4260 5.4260 5.6368 5.6368 7.8080 7.8080 8.1470 8.1470 8.5465 8.5465 8.6349 8.6349 9.0245 9.0245 9.1695 9.1695 9.4053 9.4053 9.6722 9.6722 9.7400 9.7400 9.9482 9.9482 10.0424 10.0424 10.1603 10.1603 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1795 ( 14708 PWs) bands (ev): -7.7708 -7.7708 -7.5389 -7.5389 -6.7262 -6.7262 -6.3614 -6.3614 -6.0855 -6.0855 -6.0440 -6.0440 -5.9110 -5.9110 -5.8979 -5.8979 -5.5358 -5.5358 -5.5102 -5.5102 -5.4841 -5.4841 -5.4556 -5.4556 -5.4123 -5.4123 -5.3910 -5.3910 -5.3618 -5.3618 -5.3260 -5.3260 -3.4087 -3.4087 -3.3816 -3.3816 -3.3681 -3.3681 -3.3601 -3.3601 -3.3258 -3.3258 -3.3184 -3.3184 -3.3108 -3.3108 -3.2960 -3.2960 -3.2865 -3.2865 -3.2704 -3.2704 -3.2557 -3.2557 -3.2496 -3.2496 -2.6039 -2.6039 -2.2644 -2.2644 -1.4538 -1.4538 -1.3429 -1.3429 0.6378 0.6378 0.8712 0.8712 0.8958 0.8958 1.2616 1.2616 1.3469 1.3469 1.4795 1.4795 1.7822 1.7822 2.2234 2.2234 2.2756 2.2756 2.4808 2.4808 2.6976 2.6976 2.7484 2.7484 2.9947 2.9947 3.1922 3.1922 3.2778 3.2778 3.4426 3.4426 3.8566 3.8566 4.1701 4.1701 4.2555 4.2555 4.3192 4.3192 4.5016 4.5016 4.6595 4.6595 4.8010 4.8010 4.8712 4.8712 5.1294 5.1294 5.2884 5.2884 5.3748 5.3748 5.5350 5.5350 8.2614 8.2614 8.4763 8.4763 8.6156 8.6156 8.7718 8.7718 9.0856 9.0856 9.2043 9.2043 9.5087 9.5087 9.5996 9.5996 9.7302 9.7302 9.8591 9.8591 9.9783 9.9783 10.1518 10.1518 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2499 0.0614 ( 14669 PWs) bands (ev): -7.7613 -7.7613 -7.3481 -7.3481 -6.9428 -6.9428 -6.1516 -6.1516 -6.0832 -6.0832 -6.0721 -6.0721 -5.9995 -5.9995 -5.9616 -5.9616 -5.5416 -5.5416 -5.5139 -5.5139 -5.4925 -5.4925 -5.4623 -5.4623 -5.4243 -5.4243 -5.4001 -5.4001 -5.3643 -5.3643 -5.3328 -5.3328 -3.4158 -3.4158 -3.3928 -3.3928 -3.3691 -3.3691 -3.3519 -3.3519 -3.3350 -3.3350 -3.3236 -3.3236 -3.3082 -3.3082 -3.3005 -3.3005 -3.2902 -3.2902 -3.2760 -3.2760 -3.2604 -3.2604 -3.2370 -3.2370 -2.8417 -2.8417 -1.9549 -1.9549 -1.7087 -1.7087 -1.4133 -1.4133 0.6419 0.6419 0.8334 0.8334 1.0049 1.0049 1.1903 1.1903 1.5083 1.5083 1.6547 1.6547 1.7483 1.7483 2.1199 2.1199 2.3669 2.3669 2.4991 2.4991 2.5708 2.5708 2.7266 2.7266 2.9060 2.9060 3.3598 3.3598 3.5385 3.5385 3.7213 3.7213 3.8606 3.8606 4.0252 4.0252 4.2465 4.2465 4.6309 4.6309 4.7019 4.7019 4.7355 4.7355 4.9218 4.9218 4.9797 4.9797 5.1803 5.1803 5.3965 5.3965 5.4898 5.4898 5.6234 5.6234 7.6339 7.6339 8.1866 8.1866 8.4563 8.4563 8.5778 8.5778 8.6863 8.6863 8.7870 8.7870 9.2483 9.2483 9.4286 9.4286 9.5493 9.5493 9.6577 9.6577 9.9261 9.9261 10.1666 10.1666 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2499 0.2409 ( 14681 PWs) bands (ev): -7.6750 -7.6750 -7.5408 -7.5408 -6.6930 -6.6930 -6.4052 -6.4052 -6.0946 -6.0946 -6.0651 -6.0651 -5.9323 -5.9323 -5.9085 -5.9085 -5.5385 -5.5385 -5.5111 -5.5111 -5.4920 -5.4920 -5.4604 -5.4604 -5.4196 -5.4196 -5.4094 -5.4094 -5.3672 -5.3672 -5.3427 -5.3427 -3.4116 -3.4116 -3.3898 -3.3898 -3.3722 -3.3722 -3.3525 -3.3525 -3.3333 -3.3333 -3.3191 -3.3191 -3.3085 -3.3085 -3.2994 -3.2994 -3.2929 -3.2929 -3.2806 -3.2806 -3.2597 -3.2597 -3.2378 -3.2378 -2.7334 -2.7334 -2.2483 -2.2483 -1.4840 -1.4840 -1.4388 -1.4388 0.5727 0.5727 0.7000 0.7000 0.9845 0.9845 1.3779 1.3779 1.4606 1.4606 1.6088 1.6088 1.8496 1.8496 2.0858 2.0858 2.3383 2.3383 2.5585 2.5585 2.7419 2.7419 2.9661 2.9661 3.1260 3.1260 3.2198 3.2198 3.3787 3.3787 3.5589 3.5589 3.8097 3.8097 4.1760 4.1760 4.2877 4.2877 4.3729 4.3729 4.5945 4.5945 4.7731 4.7731 4.8114 4.8114 4.9157 4.9157 5.2450 5.2450 5.2909 5.2909 5.4391 5.4391 5.5809 5.5809 7.7028 7.7028 8.2247 8.2247 8.3960 8.3960 8.6588 8.6588 8.9232 8.9232 9.1771 9.1771 9.3463 9.3463 9.4885 9.4885 9.5844 9.5844 9.7977 9.7977 10.0069 10.0069 10.1363 10.1363 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2499-0.1180 ( 14689 PWs) bands (ev): -7.7217 -7.7217 -7.4634 -7.4634 -6.7735 -6.7735 -6.3438 -6.3438 -6.1173 -6.1173 -6.0425 -6.0425 -5.9468 -5.9468 -5.9106 -5.9106 -5.5386 -5.5386 -5.5127 -5.5127 -5.4906 -5.4906 -5.4600 -5.4600 -5.4265 -5.4265 -5.3904 -5.3904 -5.3780 -5.3780 -5.3409 -5.3409 -3.4156 -3.4156 -3.3872 -3.3872 -3.3672 -3.3672 -3.3506 -3.3506 -3.3354 -3.3354 -3.3188 -3.3188 -3.3100 -3.3100 -3.3013 -3.3013 -3.2921 -3.2921 -3.2769 -3.2769 -3.2601 -3.2601 -3.2393 -3.2393 -2.6647 -2.6647 -2.3259 -2.3259 -1.5313 -1.5313 -1.3933 -1.3933 0.6615 0.6615 0.7653 0.7653 0.8602 0.8602 1.2217 1.2217 1.3620 1.3620 1.6408 1.6408 1.9742 1.9742 2.2263 2.2263 2.4538 2.4538 2.5603 2.5603 2.6415 2.6415 2.8810 2.8810 3.1118 3.1118 3.2674 3.2674 3.3771 3.3771 3.5919 3.5919 3.9707 3.9707 4.1380 4.1380 4.2176 4.2176 4.3282 4.3282 4.5996 4.5996 4.7137 4.7137 4.7445 4.7445 4.9134 4.9134 5.1659 5.1659 5.3547 5.3547 5.4499 5.4499 5.5539 5.5539 7.9458 7.9458 8.3358 8.3358 8.3940 8.3940 8.5538 8.5538 8.8906 8.8906 9.0816 9.0816 9.2516 9.2516 9.5126 9.5126 9.6601 9.6601 9.7691 9.7691 9.9345 9.9345 10.1532 10.1532 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4997-0.1229 ( 14698 PWs) bands (ev): -7.6711 -7.6711 -7.3374 -7.3374 -6.9331 -6.9331 -6.1357 -6.1357 -6.1353 -6.1353 -6.0939 -6.0939 -6.0358 -6.0358 -5.9642 -5.9642 -5.5394 -5.5394 -5.5162 -5.5162 -5.4854 -5.4854 -5.4800 -5.4800 -5.4309 -5.4309 -5.4177 -5.4177 -5.3722 -5.3722 -5.3471 -5.3471 -3.3950 -3.3950 -3.3928 -3.3928 -3.3800 -3.3800 -3.3688 -3.3688 -3.3368 -3.3368 -3.3323 -3.3323 -3.3058 -3.3058 -3.3039 -3.3039 -3.2878 -3.2878 -3.2872 -3.2872 -3.2547 -3.2547 -3.2459 -3.2459 -2.9286 -2.9286 -1.9383 -1.9383 -1.7649 -1.7649 -1.5085 -1.5085 0.5823 0.5823 0.9057 0.9057 0.9735 0.9735 1.1562 1.1562 1.4811 1.4811 1.7655 1.7655 1.7984 1.7984 2.0885 2.0885 2.3736 2.3736 2.6032 2.6032 2.6955 2.6955 2.9854 2.9854 3.0806 3.0806 3.4802 3.4802 3.4959 3.4959 3.7525 3.7525 3.7549 3.7549 4.1377 4.1377 4.3504 4.3504 4.7582 4.7582 4.8281 4.8281 4.8867 4.8867 4.9594 4.9594 5.1678 5.1678 5.2303 5.2303 5.4603 5.4603 5.4928 5.4928 5.5354 5.5354 7.4455 7.4455 7.7095 7.7095 8.0246 8.0246 8.3766 8.3766 8.4146 8.4146 8.8763 8.8763 9.0348 9.0348 9.4112 9.4112 9.4956 9.4956 9.7406 9.7406 9.7972 9.7972 10.1124 10.1125 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4997 0.0566 ( 14679 PWs) bands (ev): -7.6158 -7.6158 -7.4655 -7.4655 -6.7529 -6.7529 -6.3927 -6.3927 -6.1279 -6.1279 -6.0588 -6.0588 -5.9622 -5.9622 -5.9310 -5.9310 -5.5360 -5.5360 -5.5166 -5.5166 -5.4876 -5.4876 -5.4704 -5.4704 -5.4308 -5.4308 -5.4144 -5.4144 -5.3814 -5.3814 -5.3577 -5.3577 -3.3962 -3.3962 -3.3875 -3.3875 -3.3765 -3.3765 -3.3678 -3.3678 -3.3343 -3.3343 -3.3310 -3.3310 -3.3079 -3.3079 -3.3043 -3.3043 -3.2887 -3.2887 -3.2818 -3.2818 -3.2549 -3.2549 -3.2495 -3.2495 -2.7766 -2.7766 -2.3114 -2.3114 -1.5720 -1.5720 -1.4852 -1.4852 0.6284 0.6284 0.6756 0.6756 0.9423 0.9423 1.2267 1.2267 1.4043 1.4043 1.6585 1.6585 2.0646 2.0646 2.3465 2.3465 2.4371 2.4371 2.6027 2.6027 2.8308 2.8308 2.9923 2.9923 3.1048 3.1048 3.2939 3.2939 3.4237 3.4237 3.7738 3.7738 4.0149 4.0149 4.0972 4.0972 4.2954 4.2954 4.4200 4.4200 4.7020 4.7020 4.7711 4.7711 4.9934 4.9934 5.0862 5.0862 5.2658 5.2658 5.3403 5.3403 5.4452 5.4452 5.5610 5.5610 7.5031 7.5031 7.7529 7.7529 8.1310 8.1310 8.4350 8.4350 8.5721 8.5721 8.8840 8.8840 9.2951 9.2951 9.4343 9.4343 9.6648 9.6648 9.7416 9.7416 9.9870 9.9870 10.0778 10.0778 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0587 0.0524 ( 14686 PWs) bands (ev): -7.7394 -7.7394 -7.3894 -7.3894 -6.8078 -6.8078 -6.2096 -6.2096 -6.1263 -6.1263 -6.0741 -6.0741 -5.9691 -5.9691 -5.9022 -5.9022 -5.5398 -5.5398 -5.5160 -5.5160 -5.4963 -5.4963 -5.4759 -5.4759 -5.4417 -5.4417 -5.4300 -5.4300 -5.3725 -5.3725 -5.3261 -5.3261 -3.4146 -3.4146 -3.3958 -3.3958 -3.3697 -3.3697 -3.3566 -3.3566 -3.3395 -3.3395 -3.3254 -3.3254 -3.3161 -3.3161 -3.3062 -3.3062 -3.2935 -3.2935 -3.2816 -3.2816 -3.2647 -3.2647 -3.2520 -3.2520 -2.8192 -2.8192 -2.3057 -2.3057 -1.6104 -1.6104 -1.4280 -1.4280 0.6436 0.6436 0.8439 0.8439 0.8732 0.8732 1.1912 1.1912 1.3865 1.3865 1.5950 1.5950 1.8144 1.8144 2.0032 2.0032 2.2725 2.2725 2.4684 2.4684 2.7938 2.7938 2.8922 2.8922 3.0348 3.0348 3.5545 3.5545 3.7242 3.7242 3.9417 3.9417 4.1055 4.1055 4.2656 4.2656 4.3747 4.3747 4.4399 4.4399 4.7111 4.7111 4.8623 4.8623 5.0005 5.0005 5.0871 5.0871 5.1835 5.1835 5.4250 5.4250 5.5199 5.5199 5.7373 5.7373 7.7609 7.7609 7.8965 7.8965 8.1749 8.1749 8.4788 8.4788 8.5446 8.5446 8.8680 8.8680 9.0101 9.0101 9.2939 9.2939 9.4449 9.4449 9.6070 9.6070 9.7406 9.7406 9.9435 9.9435 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0587 0.2319 ( 14687 PWs) bands (ev): -7.6622 -7.6622 -7.5355 -7.5355 -6.5750 -6.5750 -6.4374 -6.4374 -6.1494 -6.1494 -6.0664 -6.0664 -5.9188 -5.9188 -5.8639 -5.8639 -5.5341 -5.5341 -5.5164 -5.5164 -5.4916 -5.4916 -5.4797 -5.4797 -5.4415 -5.4415 -5.4251 -5.4251 -5.3878 -5.3878 -5.3334 -5.3334 -3.4112 -3.4112 -3.3971 -3.3971 -3.3648 -3.3648 -3.3614 -3.3614 -3.3388 -3.3388 -3.3222 -3.3222 -3.3164 -3.3164 -3.3078 -3.3078 -3.2956 -3.2956 -3.2802 -3.2802 -3.2671 -3.2671 -3.2540 -3.2540 -2.6601 -2.6601 -2.5311 -2.5311 -1.6153 -1.6153 -1.3220 -1.3220 0.5353 0.5353 0.7416 0.7416 0.8208 0.8208 1.1971 1.1971 1.4666 1.4666 1.6358 1.6358 1.8500 1.8500 2.1137 2.1137 2.1780 2.1780 2.6446 2.6446 2.8273 2.8273 3.0106 3.0106 3.3342 3.3342 3.4700 3.4700 3.6778 3.6778 3.8797 3.8797 4.0280 4.0280 4.1517 4.1517 4.3204 4.3204 4.4235 4.4235 4.5947 4.5947 4.7810 4.7810 4.9625 4.9625 5.1339 5.1339 5.1688 5.1688 5.3245 5.3245 5.4371 5.4371 5.5174 5.5174 7.9734 7.9734 8.0637 8.0637 8.3884 8.3884 8.5337 8.5337 8.7082 8.7082 8.8269 8.8269 9.0099 9.0099 9.2841 9.2841 9.5470 9.5470 9.6754 9.6754 9.8645 9.8645 10.0131 10.0131 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0587-0.1271 ( 14686 PWs) bands (ev): -7.7490 -7.7490 -7.3418 -7.3418 -6.8938 -6.8938 -6.1785 -6.1785 -6.1305 -6.1305 -6.0235 -6.0235 -5.9691 -5.9691 -5.9106 -5.9106 -5.5335 -5.5335 -5.5154 -5.5154 -5.4951 -5.4951 -5.4718 -5.4718 -5.4495 -5.4495 -5.4262 -5.4262 -5.3834 -5.3834 -5.3395 -5.3395 -3.4150 -3.4150 -3.3996 -3.3996 -3.3687 -3.3687 -3.3602 -3.3602 -3.3358 -3.3358 -3.3270 -3.3270 -3.3183 -3.3183 -3.3041 -3.3041 -3.2985 -3.2985 -3.2785 -3.2785 -3.2668 -3.2668 -3.2521 -3.2521 -2.8561 -2.8561 -2.1574 -2.1574 -1.8277 -1.8277 -1.2977 -1.2977 0.5117 0.5117 0.7487 0.7487 0.8804 0.8804 1.1509 1.1509 1.3567 1.3567 1.5875 1.5875 1.9074 1.9074 2.2338 2.2338 2.4281 2.4281 2.5531 2.5531 2.8017 2.8017 2.9421 2.9421 3.1825 3.1825 3.4580 3.4580 3.6668 3.6668 3.9103 3.9103 4.0566 4.0566 4.2494 4.2494 4.3974 4.3974 4.5358 4.5358 4.6083 4.6083 4.6708 4.6708 4.8459 4.8459 4.9787 4.9787 5.2144 5.2144 5.2795 5.2795 5.4943 5.4943 5.5934 5.5934 7.7213 7.7213 8.1130 8.1130 8.4393 8.4393 8.5811 8.5811 8.8157 8.8157 8.9951 8.9951 9.1582 9.1582 9.2848 9.2848 9.4563 9.4563 9.5721 9.5721 9.7720 9.7720 9.8518 9.8518 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3085 0.1138 ( 14677 PWs) bands (ev): -7.6456 -7.6456 -7.3997 -7.3997 -6.7608 -6.7608 -6.2605 -6.2605 -6.1218 -6.1218 -6.0855 -6.0855 -5.9804 -5.9804 -5.9324 -5.9324 -5.5418 -5.5418 -5.5156 -5.5156 -5.4950 -5.4950 -5.4812 -5.4812 -5.4558 -5.4558 -5.4311 -5.4311 -5.4027 -5.4027 -5.3431 -5.3431 -3.4164 -3.4164 -3.3911 -3.3911 -3.3743 -3.3743 -3.3647 -3.3647 -3.3407 -3.3407 -3.3316 -3.3316 -3.3181 -3.3181 -3.3090 -3.3090 -3.2964 -3.2964 -3.2780 -3.2780 -3.2705 -3.2705 -3.2632 -3.2632 -2.9311 -2.9311 -2.3182 -2.3182 -1.6184 -1.6184 -1.5567 -1.5567 0.6520 0.6520 0.7387 0.7387 0.9629 0.9629 1.0919 1.0919 1.4331 1.4331 1.7633 1.7633 1.9255 1.9255 2.0667 2.0667 2.5138 2.5138 2.5611 2.5611 2.7873 2.7873 3.0704 3.0704 3.3367 3.3367 3.6554 3.6554 3.7467 3.7467 3.9192 3.9192 4.1608 4.1608 4.2249 4.2249 4.4606 4.4606 4.5537 4.5537 4.5981 4.5981 4.6838 4.6838 4.9689 4.9689 5.1498 5.1498 5.2964 5.2964 5.4688 5.4688 5.4920 5.4920 5.6226 5.6226 7.5831 7.5831 7.9620 7.9620 8.1390 8.1390 8.3204 8.3204 8.4057 8.4057 8.6521 8.6521 8.7658 8.7658 8.9084 8.9084 9.3189 9.3189 9.5630 9.5630 9.7088 9.7088 9.8147 9.8147 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3085 0.2933 ( 14661 PWs) bands (ev): -7.6018 -7.6018 -7.4746 -7.4746 -6.6353 -6.6353 -6.4079 -6.4079 -6.1617 -6.1617 -6.0636 -6.0636 -5.9434 -5.9434 -5.8907 -5.8907 -5.5373 -5.5373 -5.5144 -5.5144 -5.4954 -5.4954 -5.4814 -5.4814 -5.4466 -5.4466 -5.4328 -5.4328 -5.4106 -5.4106 -5.3596 -5.3596 -3.4123 -3.4123 -3.3888 -3.3888 -3.3729 -3.3729 -3.3620 -3.3620 -3.3406 -3.3406 -3.3302 -3.3302 -3.3165 -3.3165 -3.3088 -3.3088 -3.2987 -3.2987 -3.2796 -3.2796 -3.2727 -3.2727 -3.2616 -3.2616 -2.7370 -2.7370 -2.5711 -2.5711 -1.7527 -1.7527 -1.3596 -1.3596 0.5359 0.5359 0.7458 0.7458 0.8269 0.8269 1.0463 1.0463 1.5874 1.5874 1.8788 1.8788 2.0238 2.0238 2.1023 2.1023 2.4714 2.4714 2.6964 2.6964 2.8677 2.8677 3.2755 3.2755 3.4189 3.4189 3.5295 3.5295 3.6606 3.6606 3.8844 3.8844 4.0097 4.0097 4.1575 4.1575 4.4402 4.4402 4.4886 4.4886 4.5299 4.5299 4.6841 4.6841 4.8882 4.8882 5.0611 5.0611 5.2989 5.2989 5.4065 5.4065 5.4672 5.4672 5.5105 5.5105 7.6901 7.6901 7.8609 7.8609 8.0093 8.0093 8.3281 8.3281 8.6999 8.6999 8.8435 8.8435 9.0918 9.0918 9.2495 9.2495 9.3718 9.3718 9.6031 9.6031 9.7768 9.7768 9.9068 9.9068 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3085-0.0656 ( 14673 PWs) bands (ev): -7.6804 -7.6804 -7.2915 -7.2915 -6.9067 -6.9067 -6.1719 -6.1719 -6.1456 -6.1456 -6.0255 -6.0255 -6.0060 -6.0060 -5.9436 -5.9436 -5.5370 -5.5370 -5.5155 -5.5155 -5.4946 -5.4946 -5.4752 -5.4752 -5.4623 -5.4623 -5.4276 -5.4276 -5.3995 -5.3995 -5.3663 -5.3663 -3.4166 -3.4166 -3.3876 -3.3876 -3.3789 -3.3789 -3.3618 -3.3618 -3.3440 -3.3440 -3.3285 -3.3285 -3.3186 -3.3186 -3.3100 -3.3100 -3.2957 -3.2957 -3.2789 -3.2789 -3.2728 -3.2728 -3.2633 -3.2633 -2.9536 -2.9536 -2.1650 -2.1650 -1.9152 -1.9152 -1.3727 -1.3727 0.5011 0.5011 0.7602 0.7602 0.8615 0.8615 1.0504 1.0504 1.4104 1.4104 1.8442 1.8442 1.9483 1.9483 2.3817 2.3817 2.5528 2.5528 2.7419 2.7419 2.8160 2.8160 3.1231 3.1231 3.2446 3.2446 3.6436 3.6436 3.7465 3.7465 3.8854 3.8854 4.1095 4.1095 4.2514 4.2514 4.4519 4.4519 4.5488 4.5488 4.6437 4.6437 4.7162 4.7162 4.7721 4.7721 4.9098 4.9098 5.1938 5.1938 5.2890 5.2890 5.4293 5.4293 5.6067 5.6067 7.7268 7.7268 8.0247 8.0247 8.1735 8.1735 8.3992 8.3992 8.5977 8.5977 8.6526 8.6526 8.8972 8.8972 9.1455 9.1455 9.3476 9.3476 9.4982 9.4982 9.6536 9.6536 9.8918 9.8918 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4410-0.0705 ( 14670 PWs) bands (ev): -7.5966 -7.5966 -7.3514 -7.3514 -6.8113 -6.8113 -6.2556 -6.2556 -6.1223 -6.1223 -6.0526 -6.0526 -6.0098 -6.0098 -5.9506 -5.9506 -5.5414 -5.5414 -5.5161 -5.5161 -5.5024 -5.5024 -5.4848 -5.4848 -5.4560 -5.4560 -5.4310 -5.4310 -5.4045 -5.4045 -5.3551 -5.3551 -3.4322 -3.4322 -3.3941 -3.3941 -3.3853 -3.3853 -3.3533 -3.3533 -3.3427 -3.3427 -3.3341 -3.3341 -3.3178 -3.3178 -3.3055 -3.3055 -3.2942 -3.2942 -3.2832 -3.2832 -3.2694 -3.2694 -3.2507 -3.2507 -2.9606 -2.9606 -2.3592 -2.3592 -1.7414 -1.7414 -1.6686 -1.6686 0.4285 0.4285 0.7602 0.7602 0.9307 0.9307 1.0459 1.0459 1.3311 1.3311 1.8446 1.8446 2.0176 2.0176 2.1914 2.1914 2.5069 2.5069 2.7768 2.7768 2.8906 2.8906 3.2270 3.2270 3.3677 3.3677 3.6544 3.6544 3.7897 3.7897 4.0251 4.0251 4.1880 4.1880 4.4392 4.4392 4.6051 4.6051 4.6371 4.6371 4.9171 4.9171 4.9387 4.9387 5.0445 5.0445 5.2789 5.2789 5.3794 5.3794 5.4698 5.4698 5.5176 5.5176 5.5805 5.5805 7.6038 7.6038 7.7428 7.7428 7.9777 7.9777 8.0851 8.0851 8.1888 8.1888 8.3781 8.3781 8.6986 8.6986 8.9311 8.9311 9.1363 9.1363 9.3333 9.3333 9.4545 9.4545 9.6952 9.6952 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4410 0.1090 ( 14687 PWs) bands (ev): -7.5114 -7.5114 -7.4836 -7.4836 -6.6438 -6.6438 -6.4434 -6.4434 -6.1427 -6.1427 -6.0537 -6.0537 -5.9546 -5.9546 -5.9125 -5.9125 -5.5371 -5.5371 -5.5186 -5.5186 -5.5018 -5.5018 -5.4767 -5.4767 -5.4565 -5.4565 -5.4298 -5.4298 -5.4107 -5.4107 -5.3687 -5.3687 -3.4224 -3.4224 -3.3931 -3.3931 -3.3815 -3.3815 -3.3548 -3.3548 -3.3415 -3.3415 -3.3351 -3.3351 -3.3158 -3.3158 -3.3080 -3.3080 -3.2940 -3.2940 -3.2841 -3.2841 -3.2717 -3.2717 -3.2515 -3.2515 -2.8208 -2.8208 -2.5644 -2.5644 -1.8149 -1.8149 -1.5127 -1.5127 0.3162 0.3162 0.7338 0.7338 0.7810 0.7810 1.0505 1.0505 1.5789 1.5789 1.7463 1.7463 2.0989 2.0989 2.2752 2.2752 2.5911 2.5911 2.8535 2.8535 3.0315 3.0315 3.3884 3.3884 3.4581 3.4581 3.5466 3.5466 3.7784 3.7784 3.8947 3.8947 4.0341 4.0341 4.2583 4.2583 4.4888 4.4888 4.6531 4.6531 4.8098 4.8098 4.9624 4.9624 4.9952 4.9952 5.2084 5.2084 5.3105 5.3105 5.4082 5.4082 5.5731 5.5731 5.6664 5.6664 7.4241 7.4241 7.7301 7.7301 7.8549 7.8549 8.1203 8.1203 8.4464 8.4464 8.6863 8.6863 8.9082 8.9082 9.0516 9.0516 9.1054 9.1054 9.2363 9.2363 9.5357 9.5357 9.8832 9.8832 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4410-0.2499 ( 14662 PWs) bands (ev): -7.6028 -7.6028 -7.3171 -7.3171 -6.8832 -6.8832 -6.1941 -6.1941 -6.1482 -6.1482 -6.0139 -6.0139 -5.9998 -5.9998 -5.9730 -5.9730 -5.5381 -5.5381 -5.5162 -5.5162 -5.5019 -5.5019 -5.4761 -5.4761 -5.4592 -5.4592 -5.4330 -5.4330 -5.4114 -5.4114 -5.3671 -5.3671 -3.4354 -3.4354 -3.3952 -3.3952 -3.3817 -3.3817 -3.3594 -3.3594 -3.3425 -3.3425 -3.3362 -3.3362 -3.3149 -3.3149 -3.3074 -3.3074 -3.2921 -3.2921 -3.2858 -3.2858 -3.2726 -3.2726 -3.2511 -3.2511 -3.0191 -3.0191 -2.1694 -2.1694 -1.9692 -1.9692 -1.5304 -1.5304 0.2897 0.2897 0.7366 0.7366 0.8200 0.8200 0.9941 0.9941 1.5255 1.5255 1.9156 1.9156 2.0384 2.0384 2.3000 2.3000 2.7312 2.7312 2.8028 2.8028 2.8887 2.8887 3.1419 3.1419 3.3587 3.3587 3.4676 3.4676 3.8708 3.8708 3.9438 3.9438 4.2491 4.2491 4.4710 4.4710 4.5137 4.5137 4.7372 4.7372 4.8068 4.8068 4.9037 4.9037 5.0758 5.0758 5.1514 5.1514 5.3226 5.3226 5.3651 5.3651 5.5101 5.5101 5.5803 5.5803 7.5004 7.5004 7.7138 7.7138 7.9320 7.9320 8.1135 8.1135 8.3819 8.3819 8.4912 8.4912 8.7486 8.7486 9.0111 9.0111 9.2152 9.2152 9.3485 9.3485 9.4964 9.4964 9.7233 9.7233 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1912-0.0090 ( 14682 PWs) bands (ev): -7.6996 -7.6996 -7.3389 -7.3389 -6.8470 -6.8470 -6.2038 -6.2038 -6.1238 -6.1238 -6.0459 -6.0459 -5.9948 -5.9948 -5.9233 -5.9233 -5.5414 -5.5414 -5.5186 -5.5186 -5.5018 -5.5018 -5.4755 -5.4755 -5.4652 -5.4652 -5.4013 -5.4013 -5.3829 -5.3829 -5.3404 -5.3404 -3.4371 -3.4371 -3.3993 -3.3993 -3.3707 -3.3707 -3.3560 -3.3560 -3.3406 -3.3406 -3.3267 -3.3267 -3.3177 -3.3177 -3.3093 -3.3093 -3.2902 -3.2902 -3.2774 -3.2774 -3.2626 -3.2626 -3.2447 -3.2447 -2.8492 -2.8492 -2.3519 -2.3519 -1.7227 -1.7227 -1.5581 -1.5581 0.4459 0.4459 0.8246 0.8246 1.0043 1.0043 1.1526 1.1526 1.2813 1.2813 1.6798 1.6798 1.8421 1.8421 2.0146 2.0146 2.2362 2.2362 2.5874 2.5874 2.8275 2.8275 2.9903 2.9903 3.1689 3.1689 3.6519 3.6519 3.7061 3.7061 4.0359 4.0359 4.4020 4.4020 4.4810 4.4810 4.6503 4.6503 4.7311 4.7311 4.7845 4.7845 4.9372 4.9372 4.9932 4.9932 5.2340 5.2340 5.3439 5.3439 5.4595 5.4595 5.5220 5.5220 5.6762 5.6762 7.6221 7.6221 7.8189 7.8189 7.9513 7.9513 8.1361 8.1361 8.2479 8.2479 8.7444 8.7444 8.9268 8.9268 9.1287 9.1287 9.2394 9.2394 9.4510 9.4510 9.6117 9.6117 9.7327 9.7327 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1912 0.1704 ( 14685 PWs) bands (ev): -7.6015 -7.6015 -7.5225 -7.5225 -6.5824 -6.5824 -6.4585 -6.4585 -6.1283 -6.1283 -6.0602 -6.0602 -5.9315 -5.9315 -5.8853 -5.8853 -5.5378 -5.5378 -5.5196 -5.5196 -5.4987 -5.4987 -5.4813 -5.4813 -5.4542 -5.4542 -5.4159 -5.4159 -5.3770 -5.3770 -5.3506 -5.3506 -3.4333 -3.4333 -3.3969 -3.3969 -3.3691 -3.3691 -3.3537 -3.3537 -3.3447 -3.3447 -3.3273 -3.3273 -3.3160 -3.3160 -3.3071 -3.3071 -3.2921 -3.2921 -3.2786 -3.2786 -3.2656 -3.2656 -3.2471 -3.2471 -2.7593 -2.7593 -2.5133 -2.5133 -1.6979 -1.6979 -1.4706 -1.4706 0.3686 0.3686 0.7474 0.7474 0.8195 0.8195 1.1034 1.1034 1.5624 1.5624 1.6793 1.6793 1.9689 1.9689 2.0986 2.0986 2.1561 2.1561 2.6351 2.6351 2.7753 2.7753 3.1592 3.1592 3.2685 3.2685 3.6990 3.6990 3.7661 3.7661 3.9557 3.9557 4.2072 4.2072 4.3738 4.3738 4.6190 4.6190 4.7004 4.7004 4.7903 4.7903 4.9121 4.9121 5.0385 5.0385 5.0838 5.0838 5.2676 5.2676 5.4193 5.4193 5.4936 5.4936 5.6182 5.6182 7.6067 7.6067 7.7842 7.7842 8.0095 8.0095 8.2395 8.2395 8.6136 8.6136 8.7522 8.7522 8.8820 8.8820 9.0220 9.0220 9.2964 9.2964 9.5469 9.5469 9.7858 9.7858 10.0249 10.0249 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1912-0.1885 ( 14677 PWs) bands (ev): -7.6834 -7.6834 -7.3639 -7.3639 -6.8568 -6.8568 -6.2012 -6.2012 -6.1326 -6.1326 -6.0090 -6.0090 -5.9782 -5.9782 -5.9289 -5.9289 -5.5384 -5.5384 -5.5165 -5.5165 -5.4973 -5.4973 -5.4829 -5.4829 -5.4610 -5.4610 -5.4097 -5.4097 -5.3844 -5.3844 -5.3525 -5.3525 -3.4414 -3.4414 -3.4011 -3.4011 -3.3736 -3.3736 -3.3569 -3.3569 -3.3436 -3.3436 -3.3247 -3.3247 -3.3171 -3.3171 -3.3077 -3.3077 -3.2886 -3.2886 -3.2803 -3.2803 -3.2662 -3.2662 -3.2455 -3.2455 -2.9291 -2.9291 -2.1593 -2.1593 -1.9022 -1.9022 -1.4433 -1.4433 0.3359 0.3359 0.6922 0.6922 0.9496 0.9496 1.0277 1.0277 1.6107 1.6107 1.7443 1.7443 1.9112 1.9112 2.0529 2.0529 2.2477 2.2477 2.5435 2.5435 2.8679 2.8679 3.0713 3.0713 3.3557 3.3557 3.4122 3.4122 3.7838 3.7838 4.1205 4.1205 4.2192 4.2192 4.5328 4.5328 4.5934 4.5934 4.7007 4.7007 4.7898 4.7898 4.8651 4.8651 4.9979 4.9979 5.0663 5.0663 5.2555 5.2555 5.4526 5.4526 5.4849 5.4849 5.6224 5.6224 7.6019 7.6019 7.8250 7.8250 7.9845 7.9845 8.1773 8.1773 8.4282 8.4282 8.7485 8.7485 8.9278 8.9278 9.1269 9.1269 9.3896 9.3896 9.5519 9.5519 9.8329 9.8329 9.9285 9.9285 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1174-0.1048 ( 14642 PWs) bands (ev): -7.5879 -7.5879 -7.4576 -7.4576 -6.5069 -6.5069 -6.4306 -6.4306 -6.1763 -6.1763 -6.1627 -6.1627 -5.9058 -5.9058 -5.8816 -5.8816 -5.5410 -5.5410 -5.5198 -5.5198 -5.5014 -5.5014 -5.4890 -5.4890 -5.4663 -5.4663 -5.4563 -5.4563 -5.3805 -5.3805 -5.3654 -5.3654 -3.4129 -3.4129 -3.3957 -3.3957 -3.3667 -3.3667 -3.3559 -3.3559 -3.3350 -3.3350 -3.3346 -3.3346 -3.3169 -3.3169 -3.3164 -3.3164 -3.2986 -3.2986 -3.2972 -3.2972 -3.2792 -3.2792 -3.2653 -3.2653 -2.7718 -2.7718 -2.7149 -2.7149 -1.5772 -1.5772 -1.5375 -1.5375 0.5491 0.5491 0.6819 0.6819 0.7407 0.7407 1.0482 1.0482 1.5172 1.5172 1.6864 1.6864 1.7982 1.7982 1.9368 1.9368 2.6259 2.6259 2.8204 2.8204 3.0777 3.0777 3.2234 3.2234 3.4885 3.4885 3.5187 3.5187 3.6916 3.6916 3.8872 3.8872 4.2147 4.2147 4.2917 4.2917 4.5287 4.5287 4.7419 4.7419 4.8134 4.8134 5.0334 5.0334 5.2438 5.2438 5.4464 5.4464 5.4944 5.4944 5.6263 5.6263 5.6364 5.6364 5.8947 5.8947 7.2761 7.2761 7.3167 7.3167 8.0371 8.0371 8.0399 8.0399 8.3027 8.3027 8.3131 8.3131 8.7983 8.7983 9.0643 9.0643 9.1767 9.1767 9.3319 9.3319 9.4356 9.4356 9.6209 9.6209 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 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-3.3967 -3.3967 -3.3709 -3.3709 -3.3627 -3.3627 -3.3353 -3.3353 -3.3290 -3.3290 -3.3232 -3.3232 -3.3158 -3.3158 -3.2990 -3.2990 -3.2905 -3.2905 -3.2829 -3.2829 -3.2695 -3.2695 -2.9732 -2.9732 -2.3751 -2.3751 -1.9059 -1.9059 -1.3133 -1.3133 0.4051 0.4051 0.5547 0.5547 0.7643 0.7643 1.0029 1.0029 1.4743 1.4743 1.6575 1.6575 2.1360 2.1360 2.2955 2.2955 2.5630 2.5630 2.8675 2.8675 3.0663 3.0663 3.1623 3.1623 3.3032 3.3032 3.6776 3.6776 3.8649 3.8649 4.0261 4.0261 4.1043 4.1043 4.2038 4.2038 4.3284 4.3284 4.5088 4.5088 4.8466 4.8466 5.0626 5.0626 5.1975 5.1975 5.2775 5.2775 5.4452 5.4452 5.5021 5.5021 5.6499 5.6499 5.8376 5.8376 7.2809 7.2809 7.4513 7.4513 7.8650 7.8650 8.1713 8.1713 8.4021 8.4021 8.5425 8.5425 8.7689 8.7689 9.0776 9.0776 9.2898 9.2898 9.4106 9.4106 9.6007 9.6007 9.7568 9.7568 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1325-0.0434 ( 14663 PWs) bands (ev): -7.5361 -7.5361 -7.4313 -7.4313 -6.5615 -6.5615 -6.4107 -6.4107 -6.1531 -6.1531 -6.1346 -6.1346 -5.9364 -5.9364 -5.8907 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0.1361 ( 14681 PWs) bands (ev): -7.6117 -7.6117 -7.2558 -7.2558 -6.8579 -6.8579 -6.2136 -6.2136 -6.1449 -6.1449 -6.0725 -6.0725 -5.9670 -5.9670 -5.9028 -5.9028 -5.5360 -5.5360 -5.5231 -5.5231 -5.5036 -5.5036 -5.4863 -5.4863 -5.4653 -5.4653 -5.4477 -5.4477 -5.4199 -5.4199 -5.3921 -5.3921 -3.4242 -3.4242 -3.3978 -3.3978 -3.3771 -3.3771 -3.3639 -3.3639 -3.3535 -3.3535 -3.3283 -3.3283 -3.3201 -3.3201 -3.3109 -3.3109 -3.2980 -3.2980 -3.2916 -3.2916 -3.2808 -3.2808 -3.2702 -3.2702 -3.0140 -3.0140 -2.3965 -2.3965 -2.0406 -2.0406 -1.4545 -1.4545 0.2303 0.2303 0.5996 0.5996 0.7559 0.7559 0.8764 0.8764 1.6286 1.6286 1.9062 1.9062 2.0350 2.0350 2.5057 2.5057 2.6237 2.6237 2.8211 2.8211 3.0230 3.0230 3.2107 3.2107 3.5383 3.5383 3.7934 3.7934 4.0549 4.0549 4.1601 4.1601 4.2896 4.2896 4.4286 4.4286 4.5360 4.5360 4.6877 4.6877 4.8577 4.8577 4.9116 4.9116 5.1411 5.1411 5.2781 5.2781 5.3445 5.3445 5.5206 5.5206 5.6756 5.6756 5.8854 5.8854 7.3745 7.3745 7.5472 7.5472 7.6869 7.6869 7.8927 7.8927 8.2441 8.2441 8.4329 8.4329 8.7305 8.7305 8.8396 8.8396 9.0107 9.0107 9.1341 9.1341 9.3569 9.3569 9.6408 9.6408 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1325-0.2228 ( 14665 PWs) bands (ev): -7.5849 -7.5849 -7.3289 -7.3289 -6.7822 -6.7822 -6.2238 -6.2238 -6.1728 -6.1728 -6.0778 -6.0778 -5.9420 -5.9420 -5.9166 -5.9166 -5.5366 -5.5366 -5.5229 -5.5229 -5.5052 -5.5052 -5.4873 -5.4873 -5.4634 -5.4634 -5.4420 -5.4420 -5.4273 -5.4273 -5.3847 -5.3847 -3.4291 -3.4291 -3.3995 -3.3995 -3.3786 -3.3786 -3.3592 -3.3592 -3.3533 -3.3533 -3.3293 -3.3293 -3.3222 -3.3222 -3.3123 -3.3123 -3.3001 -3.3001 -3.2931 -3.2931 -3.2799 -3.2799 -3.2699 -3.2699 -3.0401 -3.0401 -2.4071 -2.4071 -1.9407 -1.9407 -1.4888 -1.4888 0.2501 0.2501 0.5650 0.5650 0.7123 0.7123 0.9125 0.9125 1.5859 1.5859 1.9606 1.9606 2.0522 2.0522 2.3058 2.3058 2.6298 2.6298 2.8501 2.8501 3.1431 3.1431 3.2040 3.2040 3.6641 3.6641 3.8057 3.8057 4.0335 4.0335 4.1657 4.1657 4.2817 4.2817 4.3318 4.3318 4.4164 4.4164 4.6708 4.6708 4.8927 4.8927 5.0759 5.0759 5.1450 5.1450 5.3103 5.3103 5.3690 5.3690 5.4957 5.4957 5.6924 5.6924 5.8113 5.8113 7.4076 7.4076 7.5675 7.5675 7.7997 7.7997 8.0274 8.0274 8.1443 8.1443 8.3495 8.3495 8.4901 8.4901 8.7110 8.7110 8.8471 8.8471 9.1693 9.1693 9.3872 9.3872 9.6972 9.6972 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6171-0.2277 ( 14698 PWs) bands (ev): -7.4495 -7.4495 -7.4342 -7.4342 -6.5957 -6.5957 -6.4234 -6.4234 -6.1406 -6.1406 -6.0980 -6.0980 -5.9569 -5.9569 -5.9050 -5.9050 -5.5399 -5.5399 -5.5236 -5.5236 -5.5009 -5.5009 -5.4899 -5.4899 -5.4613 -5.4613 -5.4573 -5.4573 -5.4091 -5.4091 -5.4063 -5.4063 -3.4273 -3.4273 -3.3960 -3.3960 -3.3736 -3.3736 -3.3673 -3.3673 -3.3456 -3.3456 -3.3318 -3.3318 -3.3126 -3.3126 -3.3021 -3.3021 -3.3004 -3.3004 -3.2953 -3.2953 -3.2795 -3.2795 -3.2759 -3.2759 -2.9157 -2.9157 -2.7300 -2.7300 -1.8365 -1.8365 -1.7984 -1.7984 0.1429 0.1429 0.7273 0.7273 0.7773 0.7773 0.7911 0.7911 1.5709 1.5709 1.6139 1.6139 2.5390 2.5390 2.6342 2.6342 2.6687 2.6687 2.9919 2.9919 3.1143 3.1143 3.1852 3.1852 3.5465 3.5465 3.9572 3.9572 4.1822 4.1822 4.2249 4.2249 4.4069 4.4069 4.6572 4.6572 4.6583 4.6583 4.7179 4.7179 4.9366 4.9366 5.0347 5.0347 5.2588 5.2588 5.2709 5.2709 5.4527 5.4527 5.4599 5.4599 5.6671 5.6671 5.7086 5.7086 7.4250 7.4250 7.6269 7.6269 7.8650 7.8650 7.8659 7.8659 8.0724 8.0724 8.1413 8.1413 8.4776 8.4776 8.7846 8.7846 8.9065 8.9065 9.0463 9.0463 9.0985 9.0985 9.2463 9.2463 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6171-0.0482 ( 14675 PWs) bands (ev): -7.5326 -7.5326 -7.2850 -7.2850 -6.8291 -6.8291 -6.1980 -6.1980 -6.1794 -6.1794 -6.0526 -6.0526 -5.9662 -5.9662 -5.9339 -5.9339 -5.5355 -5.5355 -5.5258 -5.5258 -5.4998 -5.4998 -5.4851 -5.4851 -5.4620 -5.4620 -5.4579 -5.4579 -5.4222 -5.4222 -5.4142 -5.4142 -3.4443 -3.4443 -3.3982 -3.3982 -3.3732 -3.3732 -3.3667 -3.3667 -3.3540 -3.3540 -3.3288 -3.3288 -3.3177 -3.3177 -3.3058 -3.3058 -3.2992 -3.2992 -3.2938 -3.2938 -3.2810 -3.2810 -3.2775 -3.2775 -3.0872 -3.0872 -2.4281 -2.4281 -2.0656 -2.0656 -1.6213 -1.6213 0.0583 0.0583 0.5354 0.5354 0.6699 0.6699 0.8100 0.8100 1.6589 1.6589 2.0634 2.0634 2.5446 2.5446 2.6137 2.6137 2.7772 2.7772 2.9285 2.9285 3.0299 3.0299 3.3492 3.3492 3.4314 3.4314 3.8954 3.8954 4.0425 4.0425 4.1968 4.1968 4.4050 4.4050 4.4400 4.4400 4.6635 4.6635 4.8137 4.8137 4.9273 4.9273 5.0645 5.0645 5.1908 5.1908 5.3390 5.3390 5.4174 5.4174 5.4969 5.4969 5.6206 5.6206 5.7548 5.7548 7.3303 7.3303 7.5294 7.5294 7.6842 7.6842 7.9873 7.9873 8.1658 8.1658 8.3342 8.3342 8.5068 8.5068 8.6276 8.6276 8.8098 8.8098 8.9800 8.9800 9.2329 9.2329 9.4832 9.4832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8081 ev ! total energy = -713.36311904 Ry Harris-Foulkes estimate = -713.36311904 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -144.33747316 Ry hartree contribution = 141.92892015 Ry xc contribution = -218.25780469 Ry ewald contribution = -492.69676135 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 45 iterations Writing output data file TlSbS2.save init_run : 9.42s CPU 9.58s WALL ( 1 calls) electrons : 1144.75s CPU 1153.10s WALL ( 1 calls) Called by init_run: wfcinit : 8.76s CPU 8.85s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 977.89s CPU 984.76s WALL ( 46 calls) sum_band : 154.54s CPU 155.87s WALL ( 46 calls) v_of_rho : 0.36s CPU 0.37s WALL ( 46 calls) v_h : 0.03s CPU 0.04s WALL ( 46 calls) v_xc : 0.32s CPU 0.33s WALL ( 46 calls) newd : 11.46s CPU 11.49s WALL ( 46 calls) mix_rho : 0.38s CPU 0.39s WALL ( 46 calls) Called by c_bands: init_us_2 : 2.04s CPU 2.02s WALL ( 2418 calls) cegterg : 935.47s CPU 941.99s WALL ( 1196 calls) Called by sum_band: sum_band:bec : 23.67s CPU 23.69s WALL ( 1196 calls) addusdens : 6.08s CPU 6.10s WALL ( 46 calls) Called by *egterg: h_psi : 609.85s CPU 616.09s WALL ( 4156 calls) s_psi : 86.22s CPU 86.15s WALL ( 4156 calls) g_psi : 0.74s CPU 0.73s WALL ( 2934 calls) cdiaghg : 159.22s CPU 159.49s WALL ( 4104 calls) cegterg:over : 33.47s CPU 33.55s WALL ( 2934 calls) cegterg:upda : 22.01s CPU 21.97s WALL ( 2934 calls) cegterg:last : 10.58s CPU 10.59s WALL ( 1196 calls) cdiaghg:chol : 6.41s CPU 6.18s WALL ( 4104 calls) cdiaghg:inve : 4.79s CPU 4.92s WALL ( 4104 calls) cdiaghg:para : 10.69s CPU 10.94s WALL ( 8208 calls) Called by h_psi: h_psi:vloc : 479.65s CPU 485.68s WALL ( 4156 calls) h_psi:vnl : 129.36s CPU 129.52s WALL ( 4156 calls) add_vuspsi : 69.65s CPU 69.66s WALL ( 4156 calls) General routines calbec : 83.92s CPU 84.06s WALL ( 5352 calls) fft : 1.06s CPU 1.06s WALL ( 1420 calls) ffts : 0.20s CPU 0.22s WALL ( 368 calls) fftw : 558.77s CPU 565.98s WALL ( 2046268 calls) interpolate : 0.48s CPU 0.50s WALL ( 368 calls) Parallel routines fft_scatter : 365.20s CPU 369.14s WALL ( 2048056 calls) PWSCF : 19m30.46s CPU 19m43.06s WALL This run was terminated on: 9:26: 5 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=