Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:44:20 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 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 39 33 9 1788 1400 206 Max 40 34 10 1792 1421 211 Sum 2831 2405 667 128855 101545 14967 bravais-lattice index = 14 lattice parameter (alat) = 14.1415 a.u. unit-cell volume = 2489.4740 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 211.0000 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)= 14.141550 celldm(2)= 1.000000 celldm(3)= 1.077587 celldm(4)= 0.212694 celldm(5)= 0.212694 celldm(6)= 0.539463 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.539463 0.842009 0.000000 ) a(3) = ( 0.229197 0.125359 1.045441 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.640685 -0.142410 ) b(2) = ( 0.000000 1.187635 -0.142410 ) b(3) = ( 0.000000 0.000000 0.956534 ) PseudoPot. # 1 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. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Se 6.00 78.96000 Se( 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 0.3188446), wk = 0.0416667 k( 3) = ( 0.0000000 0.2969088 -0.0356024), wk = 0.0416667 k( 4) = ( 0.0000000 0.2969088 0.2832422), wk = 0.0416667 k( 5) = ( 0.0000000 0.2969088 -0.3544470), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5938177 0.0712048), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5938177 0.3900494), wk = 0.0416667 k( 8) = ( 0.2500000 -0.1601714 -0.0356024), wk = 0.0416667 k( 9) = ( 0.2500000 -0.1601714 0.2832422), wk = 0.0416667 k( 10) = ( 0.2500000 -0.1601714 -0.3544470), wk = 0.0416667 k( 11) = ( 0.2500000 0.1367375 -0.0712048), wk = 0.0416667 k( 12) = ( 0.2500000 0.1367375 0.2476398), wk = 0.0416667 k( 13) = ( 0.2500000 0.1367375 -0.3900494), wk = 0.0416667 k( 14) = ( 0.2500000 -0.7539890 0.0356024), wk = 0.0416667 k( 15) = ( 0.2500000 -0.7539890 0.3544470), wk = 0.0416667 k( 16) = ( 0.2500000 -0.7539890 -0.2832422), wk = 0.0416667 k( 17) = ( 0.2500000 -0.4570802 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.4570802 0.3188446), wk = 0.0416667 k( 19) = ( 0.2500000 -0.4570802 -0.3188446), wk = 0.0416667 k( 20) = ( -0.5000000 0.3203427 0.0712048), wk = 0.0208333 k( 21) = ( -0.5000000 0.3203427 0.3900494), wk = 0.0416667 k( 22) = ( -0.5000000 0.6172516 0.0356024), wk = 0.0416667 k( 23) = ( -0.5000000 0.6172516 0.3544470), wk = 0.0416667 k( 24) = ( -0.5000000 0.6172516 -0.2832422), wk = 0.0416667 k( 25) = ( -0.5000000 -0.2734750 0.1424096), wk = 0.0208333 k( 26) = ( -0.5000000 -0.2734750 0.4612542), 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: 128855 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 101545 G-vectors FFT dimensions: ( 64, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 370, 106) NL pseudopotentials 0.62 Mb ( 185, 220) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1790) G-vector shells 0.01 Mb ( 1758) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.39 Mb ( 370, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.71 Mb ( 220, 2, 106) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 87.99162, renormalised to 88.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 49.7 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.01E-04, avg # of iterations = 2.0 total cpu time spent up to now is 27.8 secs total energy = -590.62512173 Ry Harris-Foulkes estimate = -590.86338466 Ry estimated scf accuracy < 0.34545172 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-04, avg # of iterations = 3.4 total cpu time spent up to now is 42.9 secs total energy = -590.62746564 Ry Harris-Foulkes estimate = -590.85004435 Ry estimated scf accuracy < 0.46468441 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-04, avg # of iterations = 2.0 total cpu time spent up to now is 55.5 secs total energy = -590.68873322 Ry Harris-Foulkes estimate = -590.79239446 Ry estimated scf accuracy < 2.03594093 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-04, avg # of iterations = 3.0 total cpu time spent up to now is 68.5 secs total energy = -590.67716364 Ry Harris-Foulkes estimate = -590.82150625 Ry estimated scf accuracy < 6.08937456 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-04, avg # of iterations = 2.0 total cpu time spent up to now is 81.4 secs total energy = -590.74472243 Ry Harris-Foulkes estimate = -590.75768951 Ry estimated scf accuracy < 0.06421796 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-05, avg # of iterations = 3.0 total cpu time spent up to now is 95.7 secs total energy = -590.67764299 Ry Harris-Foulkes estimate = -590.82035973 Ry estimated scf accuracy < 7.90386456 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-05, avg # of iterations = 3.0 total cpu time spent up to now is 109.0 secs total energy = -590.75352640 Ry Harris-Foulkes estimate = -590.75359318 Ry estimated scf accuracy < 0.00440876 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-06, avg # of iterations = 2.0 total cpu time spent up to now is 120.6 secs total energy = -590.75289985 Ry Harris-Foulkes estimate = -590.75449244 Ry estimated scf accuracy < 0.07506779 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-06, avg # of iterations = 2.0 total cpu time spent up to now is 131.9 secs total energy = -590.75376181 Ry Harris-Foulkes estimate = -590.75377474 Ry estimated scf accuracy < 0.00069921 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-07, avg # of iterations = 2.0 total cpu time spent up to now is 142.7 secs total energy = -590.75376255 Ry Harris-Foulkes estimate = -590.75377694 Ry estimated scf accuracy < 0.00027158 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 2.0 total cpu time spent up to now is 153.8 secs total energy = -590.75376121 Ry Harris-Foulkes estimate = -590.75378804 Ry estimated scf accuracy < 0.00127338 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 2.0 total cpu time spent up to now is 164.8 secs total energy = -590.75377412 Ry Harris-Foulkes estimate = -590.75377434 Ry estimated scf accuracy < 0.00000236 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-09, avg # of iterations = 3.0 total cpu time spent up to now is 178.1 secs total energy = -590.75376828 Ry Harris-Foulkes estimate = -590.75378059 Ry estimated scf accuracy < 0.00058421 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-09, avg # of iterations = 3.4 total cpu time spent up to now is 191.6 secs total energy = -590.75377418 Ry Harris-Foulkes estimate = -590.75377485 Ry estimated scf accuracy < 0.00001490 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-09, avg # of iterations = 2.0 total cpu time spent up to now is 202.8 secs total energy = -590.75377443 Ry Harris-Foulkes estimate = -590.75377455 Ry estimated scf accuracy < 0.00000093 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 2.0 total cpu time spent up to now is 214.2 secs total energy = -590.75377423 Ry Harris-Foulkes estimate = -590.75377476 Ry estimated scf accuracy < 0.00002275 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 2.0 total cpu time spent up to now is 225.6 secs total energy = -590.75377430 Ry Harris-Foulkes estimate = -590.75377471 Ry estimated scf accuracy < 0.00001611 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 2.0 total cpu time spent up to now is 237.5 secs total energy = -590.75377443 Ry Harris-Foulkes estimate = -590.75377463 Ry estimated scf accuracy < 0.00000778 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 2.0 total cpu time spent up to now is 248.4 secs total energy = -590.75377451 Ry Harris-Foulkes estimate = -590.75377454 Ry estimated scf accuracy < 0.00000124 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 2.0 total cpu time spent up to now is 259.2 secs total energy = -590.75377453 Ry Harris-Foulkes estimate = -590.75377453 Ry estimated scf accuracy < 0.00000008 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-11, avg # of iterations = 2.0 total cpu time spent up to now is 270.1 secs total energy = -590.75377453 Ry Harris-Foulkes estimate = -590.75377453 Ry estimated scf accuracy < 0.00000003 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-11, avg # of iterations = 2.0 total cpu time spent up to now is 280.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12723 PWs) bands (ev): -8.7509 -8.7509 -8.4490 -8.4490 -8.3387 -8.3387 -8.3222 -8.3222 -8.3217 -8.3217 -8.3125 -8.3125 -8.2868 -8.2868 -8.2633 -8.2633 -8.2560 -8.2560 -8.1756 -8.1756 -7.7250 -7.7250 -7.3984 -7.3984 -7.3714 -7.3714 -7.2214 -7.2214 -6.1921 -6.1921 -6.1623 -6.1623 -6.1617 -6.1617 -6.1017 -6.1017 -6.0982 -6.0982 -6.0889 -6.0889 -6.0634 -6.0634 -6.0485 -6.0485 -6.0483 -6.0483 -6.0392 -6.0392 -6.0328 -6.0328 -6.0205 -6.0205 -1.7905 -1.7905 -1.4045 -1.4045 -0.7625 -0.7625 -0.5933 -0.5933 0.6135 0.6135 0.9141 0.9141 1.3084 1.3084 1.5355 1.5355 1.5724 1.5724 1.6455 1.6455 1.9817 1.9817 2.3249 2.3249 2.5349 2.5349 3.1255 3.1255 3.2424 3.2424 3.4958 3.4958 3.6100 3.6100 3.6816 3.6816 4.4563 4.4563 4.6490 4.6490 4.7943 4.7943 5.1085 5.1085 5.4330 5.4330 5.9226 5.9226 6.2683 6.2683 7.2235 7.2235 7.4776 7.4776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3188 ( 12695 PWs) bands (ev): -8.6799 -8.6799 -8.5286 -8.5286 -8.3367 -8.3367 -8.3298 -8.3298 -8.3138 -8.3138 -8.3085 -8.3085 -8.2801 -8.2801 -8.2692 -8.2692 -8.2474 -8.2474 -8.2122 -8.2122 -7.6539 -7.6539 -7.5220 -7.5220 -7.2817 -7.2817 -7.2333 -7.2333 -6.1882 -6.1882 -6.1774 -6.1774 -6.1402 -6.1402 -6.1143 -6.1143 -6.0984 -6.0984 -6.0876 -6.0876 -6.0624 -6.0624 -6.0549 -6.0549 -6.0444 -6.0444 -6.0402 -6.0402 -6.0270 -6.0270 -6.0213 -6.0213 -1.7264 -1.7264 -1.5461 -1.5461 -0.6269 -0.6269 -0.5614 -0.5614 0.7406 0.7406 0.7753 0.7753 1.1597 1.1597 1.1743 1.1743 1.5712 1.5712 1.8242 1.8242 2.4054 2.4054 2.5664 2.5664 2.7406 2.7406 2.8310 2.8310 3.1224 3.1224 3.2792 3.2792 3.3930 3.3930 3.6844 3.6844 4.6136 4.6136 4.6557 4.6557 4.9996 4.9996 5.0397 5.0397 5.5872 5.5872 5.8678 5.8678 6.3961 6.3961 6.9074 6.9074 7.4139 7.4139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2969-0.0356 ( 12686 PWs) bands (ev): -8.6918 -8.6918 -8.4640 -8.4640 -8.3377 -8.3377 -8.3230 -8.3230 -8.3180 -8.3180 -8.3099 -8.3099 -8.2799 -8.2799 -8.2631 -8.2631 -8.2582 -8.2582 -8.1950 -8.1950 -7.7408 -7.7408 -7.5827 -7.5827 -7.2779 -7.2779 -7.1429 -7.1429 -6.1878 -6.1878 -6.1682 -6.1682 -6.1488 -6.1488 -6.1111 -6.1111 -6.0997 -6.0997 -6.0889 -6.0889 -6.0648 -6.0648 -6.0559 -6.0559 -6.0472 -6.0472 -6.0395 -6.0395 -6.0329 -6.0329 -6.0241 -6.0241 -1.9564 -1.9564 -1.4019 -1.4019 -0.8824 -0.8824 -0.6808 -0.6808 0.8025 0.8025 1.0463 1.0463 1.0791 1.0791 1.5180 1.5180 1.8710 1.8710 2.0628 2.0628 2.2084 2.2084 2.5055 2.5055 2.7949 2.7949 2.8921 2.8921 3.2302 3.2302 3.3292 3.3292 3.5644 3.5644 3.5954 3.5954 4.4107 4.4107 4.7118 4.7118 4.9776 4.9776 5.0720 5.0720 5.3684 5.3684 5.8535 5.8535 6.1630 6.1630 6.8943 6.8943 7.1818 7.1818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2969 0.2832 ( 12681 PWs) bands (ev): -8.6617 -8.6617 -8.4782 -8.4782 -8.3373 -8.3373 -8.3242 -8.3242 -8.3150 -8.3150 -8.3089 -8.3089 -8.2825 -8.2825 -8.2659 -8.2659 -8.2531 -8.2531 -8.2104 -8.2104 -7.8116 -7.8116 -7.4404 -7.4404 -7.3719 -7.3719 -7.1299 -7.1299 -6.1890 -6.1890 -6.1672 -6.1672 -6.1449 -6.1449 -6.1123 -6.1123 -6.1014 -6.1014 -6.0895 -6.0895 -6.0666 -6.0666 -6.0570 -6.0570 -6.0490 -6.0490 -6.0408 -6.0408 -6.0280 -6.0280 -6.0214 -6.0214 -1.9015 -1.9015 -1.5101 -1.5101 -0.9844 -0.9844 -0.5132 -0.5132 0.9349 0.9349 1.0474 1.0474 1.1012 1.1012 1.4692 1.4692 1.8224 1.8224 2.0923 2.0923 2.3762 2.3762 2.5561 2.5561 2.7092 2.7092 2.8681 2.8681 2.9680 2.9680 3.2328 3.2328 3.4395 3.4395 3.7012 3.7012 4.6242 4.6242 4.7403 4.7403 4.9219 4.9219 5.0904 5.0904 5.3711 5.3711 5.9217 5.9217 6.1774 6.1774 6.6193 6.6193 7.2189 7.2189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2969-0.3544 ( 12682 PWs) bands (ev): -8.6081 -8.6081 -8.5471 -8.5471 -8.3349 -8.3349 -8.3277 -8.3277 -8.3143 -8.3143 -8.3063 -8.3063 -8.2770 -8.2770 -8.2654 -8.2654 -8.2526 -8.2526 -8.2221 -8.2221 -7.7426 -7.7426 -7.5640 -7.5640 -7.2946 -7.2946 -7.1334 -7.1334 -6.1846 -6.1846 -6.1755 -6.1755 -6.1341 -6.1341 -6.1202 -6.1202 -6.0992 -6.0992 -6.0903 -6.0903 -6.0659 -6.0659 -6.0581 -6.0581 -6.0479 -6.0479 -6.0421 -6.0421 -6.0288 -6.0288 -6.0208 -6.0208 -1.8813 -1.8813 -1.5843 -1.5843 -0.8310 -0.8310 -0.5347 -0.5347 0.8346 0.8346 0.9176 0.9176 1.0609 1.0609 1.3542 1.3542 1.9706 1.9706 2.0883 2.0883 2.4455 2.4455 2.5714 2.5714 2.7871 2.7871 2.9695 2.9695 3.1231 3.1231 3.2636 3.2636 3.4448 3.4448 3.5801 3.5801 4.5712 4.5712 4.6598 4.6598 4.9256 4.9256 5.0315 5.0315 5.4195 5.4195 5.6359 5.6359 6.3454 6.3454 6.6620 6.6620 7.2039 7.2040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5938 0.0712 ( 12684 PWs) bands (ev): -8.5999 -8.5999 -8.5063 -8.5063 -8.3361 -8.3361 -8.3228 -8.3228 -8.3123 -8.3123 -8.3113 -8.3113 -8.2712 -8.2712 -8.2705 -8.2705 -8.2492 -8.2492 -8.2253 -8.2253 -7.7702 -7.7702 -7.6556 -7.6556 -7.2695 -7.2695 -7.0771 -7.0771 -6.1840 -6.1840 -6.1660 -6.1660 -6.1426 -6.1426 -6.1211 -6.1211 -6.0972 -6.0972 -6.0897 -6.0897 -6.0721 -6.0721 -6.0604 -6.0604 -6.0475 -6.0475 -6.0399 -6.0399 -6.0319 -6.0319 -6.0272 -6.0272 -2.1160 -2.1160 -1.2963 -1.2963 -1.0702 -1.0702 -0.7734 -0.7734 0.9227 0.9227 1.0586 1.0586 1.1372 1.1372 1.5818 1.5818 2.0449 2.0449 2.3290 2.3290 2.6484 2.6484 2.7261 2.7261 2.8543 2.8543 2.9357 2.9357 3.1452 3.1452 3.1912 3.1912 3.4401 3.4401 3.5372 3.5372 4.2965 4.2965 4.6509 4.6509 5.0231 5.0231 5.1014 5.1014 5.3672 5.3672 5.8863 5.8863 6.0217 6.0217 6.7337 6.7337 6.8091 6.8091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5938 0.3900 ( 12670 PWs) bands (ev): -8.6013 -8.6013 -8.4778 -8.4778 -8.3366 -8.3366 -8.3211 -8.3211 -8.3124 -8.3124 -8.3035 -8.3035 -8.2829 -8.2829 -8.2642 -8.2642 -8.2549 -8.2549 -8.2206 -8.2206 -7.8962 -7.8962 -7.5056 -7.5056 -7.3349 -7.3349 -7.0725 -7.0725 -6.1862 -6.1862 -6.1639 -6.1639 -6.1399 -6.1399 -6.1202 -6.1202 -6.1007 -6.1007 -6.0907 -6.0907 -6.0703 -6.0703 -6.0628 -6.0628 -6.0495 -6.0495 -6.0438 -6.0438 -6.0282 -6.0282 -6.0220 -6.0220 -2.0437 -2.0437 -1.4904 -1.4904 -1.1690 -1.1690 -0.5041 -0.5041 0.8646 0.8646 1.1019 1.1019 1.2904 1.2904 1.6220 1.6220 2.1271 2.1271 2.2367 2.2367 2.5855 2.5855 2.6461 2.6461 2.7986 2.7986 2.9450 2.9450 3.0686 3.0686 3.1845 3.1845 3.3290 3.3290 3.6983 3.6983 4.5472 4.5472 4.6543 4.6543 4.7322 4.7322 4.9596 4.9596 5.4028 5.4028 5.8525 5.8525 6.0411 6.0411 6.4408 6.4408 7.0868 7.0869 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1602-0.0356 ( 12686 PWs) bands (ev): -8.6918 -8.6918 -8.4640 -8.4640 -8.3377 -8.3377 -8.3230 -8.3230 -8.3180 -8.3180 -8.3099 -8.3099 -8.2799 -8.2799 -8.2631 -8.2631 -8.2582 -8.2582 -8.1950 -8.1950 -7.7408 -7.7408 -7.5827 -7.5827 -7.2779 -7.2779 -7.1429 -7.1429 -6.1878 -6.1878 -6.1682 -6.1682 -6.1488 -6.1488 -6.1111 -6.1111 -6.0997 -6.0997 -6.0889 -6.0889 -6.0648 -6.0648 -6.0559 -6.0559 -6.0472 -6.0472 -6.0395 -6.0395 -6.0329 -6.0329 -6.0241 -6.0241 -1.9564 -1.9564 -1.4019 -1.4019 -0.8824 -0.8824 -0.6808 -0.6808 0.8025 0.8025 1.0463 1.0463 1.0791 1.0791 1.5180 1.5180 1.8710 1.8710 2.0628 2.0628 2.2084 2.2084 2.5055 2.5055 2.7949 2.7949 2.8921 2.8921 3.2302 3.2302 3.3292 3.3292 3.5644 3.5644 3.5954 3.5954 4.4107 4.4107 4.7118 4.7118 4.9776 4.9776 5.0720 5.0720 5.3684 5.3684 5.8535 5.8535 6.1630 6.1630 6.8943 6.8943 7.1818 7.1818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1602 0.2832 ( 12681 PWs) bands (ev): -8.6617 -8.6617 -8.4782 -8.4782 -8.3373 -8.3373 -8.3242 -8.3242 -8.3150 -8.3150 -8.3089 -8.3089 -8.2825 -8.2825 -8.2659 -8.2659 -8.2531 -8.2531 -8.2104 -8.2104 -7.8116 -7.8116 -7.4404 -7.4404 -7.3719 -7.3719 -7.1299 -7.1299 -6.1890 -6.1890 -6.1672 -6.1672 -6.1449 -6.1449 -6.1123 -6.1123 -6.1014 -6.1014 -6.0895 -6.0895 -6.0666 -6.0666 -6.0570 -6.0570 -6.0490 -6.0490 -6.0408 -6.0408 -6.0280 -6.0280 -6.0214 -6.0214 -1.9015 -1.9015 -1.5101 -1.5101 -0.9844 -0.9844 -0.5132 -0.5132 0.9349 0.9349 1.0474 1.0474 1.1012 1.1012 1.4692 1.4692 1.8224 1.8224 2.0923 2.0923 2.3762 2.3762 2.5561 2.5561 2.7092 2.7092 2.8681 2.8681 2.9680 2.9680 3.2328 3.2328 3.4395 3.4395 3.7012 3.7012 4.6242 4.6242 4.7403 4.7403 4.9219 4.9219 5.0904 5.0904 5.3711 5.3711 5.9217 5.9217 6.1774 6.1774 6.6193 6.6193 7.2189 7.2190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1602-0.3544 ( 12682 PWs) bands (ev): -8.6081 -8.6081 -8.5471 -8.5471 -8.3349 -8.3349 -8.3277 -8.3277 -8.3143 -8.3143 -8.3063 -8.3063 -8.2770 -8.2770 -8.2654 -8.2654 -8.2526 -8.2526 -8.2221 -8.2221 -7.7426 -7.7426 -7.5640 -7.5640 -7.2946 -7.2946 -7.1334 -7.1334 -6.1846 -6.1846 -6.1755 -6.1755 -6.1341 -6.1341 -6.1202 -6.1202 -6.0992 -6.0992 -6.0903 -6.0903 -6.0659 -6.0659 -6.0581 -6.0581 -6.0479 -6.0479 -6.0421 -6.0421 -6.0288 -6.0288 -6.0208 -6.0208 -1.8813 -1.8813 -1.5843 -1.5843 -0.8310 -0.8310 -0.5347 -0.5347 0.8346 0.8346 0.9176 0.9176 1.0609 1.0609 1.3542 1.3542 1.9706 1.9706 2.0883 2.0883 2.4455 2.4455 2.5714 2.5714 2.7871 2.7871 2.9695 2.9695 3.1231 3.1231 3.2636 3.2636 3.4448 3.4448 3.5801 3.5801 4.5712 4.5712 4.6598 4.6598 4.9256 4.9256 5.0315 5.0315 5.4195 5.4195 5.6359 5.6359 6.3454 6.3454 6.6620 6.6620 7.2035 7.2039 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1367-0.0712 ( 12697 PWs) bands (ev): -8.6563 -8.6563 -8.4738 -8.4738 -8.3368 -8.3368 -8.3249 -8.3249 -8.3169 -8.3169 -8.3094 -8.3094 -8.2817 -8.2817 -8.2637 -8.2637 -8.2562 -8.2562 -8.1904 -8.1904 -7.8024 -7.8024 -7.6369 -7.6369 -7.2760 -7.2760 -7.0644 -7.0644 -6.1812 -6.1812 -6.1746 -6.1746 -6.1408 -6.1408 -6.1137 -6.1137 -6.1026 -6.1026 -6.0876 -6.0876 -6.0677 -6.0677 -6.0555 -6.0555 -6.0498 -6.0498 -6.0382 -6.0382 -6.0319 -6.0319 -6.0226 -6.0226 -1.7642 -1.7642 -1.4312 -1.4312 -0.8920 -0.8920 -0.8042 -0.8042 0.8731 0.8731 1.0169 1.0169 1.1076 1.1076 1.5245 1.5245 1.7434 1.7434 1.8215 1.8215 2.4128 2.4128 2.6942 2.6942 2.8228 2.8228 2.9233 2.9233 3.0389 3.0389 3.2423 3.2423 3.3588 3.3588 3.4870 3.4870 4.4253 4.4253 4.5983 4.5983 5.0592 5.0592 5.1065 5.1065 5.6228 5.6228 5.8025 5.8025 6.3355 6.3355 7.0101 7.0101 7.2303 7.2303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1367 0.2476 ( 12713 PWs) bands (ev): -8.6526 -8.6526 -8.4516 -8.4516 -8.3368 -8.3368 -8.3208 -8.3208 -8.3195 -8.3195 -8.3111 -8.3111 -8.2853 -8.2853 -8.2661 -8.2661 -8.2526 -8.2526 -8.2021 -8.2021 -7.8300 -7.8300 -7.6430 -7.6430 -7.1882 -7.1882 -7.1382 -7.1382 -6.1865 -6.1865 -6.1654 -6.1654 -6.1453 -6.1453 -6.1122 -6.1122 -6.1032 -6.1032 -6.0904 -6.0904 -6.0686 -6.0686 -6.0559 -6.0559 -6.0515 -6.0515 -6.0361 -6.0361 -6.0298 -6.0298 -6.0192 -6.0192 -1.7797 -1.7797 -1.3446 -1.3446 -1.1178 -1.1178 -0.6672 -0.6672 0.9170 0.9170 1.0031 1.0031 1.2730 1.2730 1.6082 1.6082 1.8200 1.8200 2.0161 2.0161 2.1096 2.1096 2.3588 2.3588 2.8017 2.8017 2.9288 2.9288 3.0870 3.0870 3.1445 3.1445 3.3193 3.3193 3.4847 3.4847 4.7444 4.7444 4.7929 4.7929 5.0543 5.0543 5.1792 5.1792 5.4266 5.4266 5.7210 5.7210 6.2069 6.2069 6.8271 6.8271 7.2756 7.2756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1367-0.3900 ( 12691 PWs) bands (ev): -8.5657 -8.5657 -8.5484 -8.5484 -8.3338 -8.3338 -8.3248 -8.3248 -8.3154 -8.3154 -8.3074 -8.3074 -8.2791 -8.2791 -8.2671 -8.2671 -8.2480 -8.2480 -8.2228 -8.2228 -7.8836 -7.8836 -7.4863 -7.4863 -7.3609 -7.3609 -7.0523 -7.0523 -6.1845 -6.1845 -6.1701 -6.1701 -6.1328 -6.1328 -6.1212 -6.1212 -6.1001 -6.1001 -6.0921 -6.0921 -6.0726 -6.0726 -6.0542 -6.0542 -6.0497 -6.0497 -6.0418 -6.0418 -6.0268 -6.0268 -6.0192 -6.0192 -1.6578 -1.6578 -1.6133 -1.6133 -0.9175 -0.9175 -0.5741 -0.5741 0.8271 0.8271 0.8687 0.8687 0.9700 0.9700 1.5807 1.5807 1.8398 1.8398 1.9195 1.9195 2.3382 2.3382 2.5692 2.5692 2.8300 2.8300 3.0565 3.0565 3.1383 3.1383 3.2150 3.2150 3.3812 3.3812 3.6178 3.6178 4.5856 4.5856 4.7040 4.7040 4.7682 4.7682 4.9561 4.9561 5.3714 5.3714 5.9113 5.9113 6.5530 6.5530 6.6675 6.6675 7.2995 7.2995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7540 0.0356 ( 12701 PWs) bands (ev): -8.5580 -8.5580 -8.5010 -8.5010 -8.3357 -8.3357 -8.3258 -8.3258 -8.3134 -8.3134 -8.3064 -8.3064 -8.2768 -8.2768 -8.2686 -8.2686 -8.2514 -8.2514 -8.2169 -8.2169 -7.9374 -7.9374 -7.5597 -7.5597 -7.3304 -7.3304 -7.0003 -7.0003 -6.1813 -6.1813 -6.1639 -6.1639 -6.1416 -6.1416 -6.1187 -6.1187 -6.1020 -6.1020 -6.0901 -6.0901 -6.0718 -6.0718 -6.0595 -6.0595 -6.0512 -6.0512 -6.0395 -6.0395 -6.0324 -6.0324 -6.0255 -6.0255 -1.9901 -1.9901 -1.2527 -1.2527 -1.1265 -1.1265 -0.8266 -0.8266 0.7788 0.7788 1.1531 1.1531 1.2360 1.2360 1.7613 1.7613 1.9463 1.9463 2.2359 2.2359 2.3510 2.3510 2.6068 2.6068 2.8791 2.8791 2.9330 2.9330 3.0285 3.0285 3.2104 3.2104 3.3187 3.3187 3.6450 3.6450 4.4151 4.4151 4.6808 4.6808 4.9748 4.9748 5.2479 5.2479 5.4646 5.4646 5.7473 5.7473 6.2105 6.2105 6.7722 6.7722 6.9633 6.9634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7540 0.3544 ( 12704 PWs) bands (ev): -8.5752 -8.5752 -8.4762 -8.4762 -8.3341 -8.3341 -8.3233 -8.3233 -8.3144 -8.3144 -8.3068 -8.3068 -8.2799 -8.2799 -8.2654 -8.2654 -8.2525 -8.2525 -8.2185 -8.2185 -7.8336 -7.8336 -7.7551 -7.7551 -7.1723 -7.1723 -7.0834 -7.0834 -6.1807 -6.1807 -6.1676 -6.1676 -6.1397 -6.1397 -6.1188 -6.1188 -6.1013 -6.1013 -6.0901 -6.0901 -6.0729 -6.0729 -6.0613 -6.0613 -6.0522 -6.0522 -6.0422 -6.0422 -6.0282 -6.0282 -6.0205 -6.0205 -1.9096 -1.9096 -1.5398 -1.5398 -1.0235 -1.0235 -0.7207 -0.7207 1.0451 1.0451 1.1238 1.1238 1.2779 1.2779 1.5806 1.5806 2.0226 2.0226 2.2530 2.2530 2.3000 2.3000 2.4788 2.4788 2.7396 2.7396 3.0085 3.0085 3.0881 3.0881 3.2187 3.2187 3.4003 3.4003 3.4971 3.4971 4.6048 4.6048 4.7517 4.7517 4.8536 4.8536 5.1519 5.1519 5.4297 5.4297 5.6931 5.6931 6.1972 6.1972 6.4998 6.4998 7.1863 7.1863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7540-0.2832 ( 12720 PWs) bands (ev): -8.5596 -8.5596 -8.4756 -8.4756 -8.3334 -8.3334 -8.3242 -8.3242 -8.3103 -8.3103 -8.3058 -8.3058 -8.2770 -8.2770 -8.2636 -8.2636 -8.2532 -8.2532 -8.2304 -8.2304 -7.9693 -7.9693 -7.5729 -7.5729 -7.2890 -7.2890 -7.0254 -7.0254 -6.1831 -6.1831 -6.1622 -6.1622 -6.1395 -6.1395 -6.1198 -6.1198 -6.0997 -6.0997 -6.0943 -6.0943 -6.0730 -6.0730 -6.0606 -6.0606 -6.0513 -6.0513 -6.0451 -6.0451 -6.0272 -6.0272 -6.0202 -6.0202 -1.9173 -1.9173 -1.5158 -1.5158 -1.0606 -1.0606 -0.6357 -0.6357 0.8150 0.8150 1.1036 1.1036 1.1943 1.1943 1.6687 1.6687 2.0382 2.0382 2.3332 2.3332 2.5168 2.5168 2.5842 2.5842 2.7504 2.7504 2.8695 2.8695 3.0692 3.0692 3.2063 3.2063 3.3913 3.3913 3.5124 3.5124 4.5958 4.5958 4.6644 4.6644 4.8089 4.8089 4.9841 4.9841 5.5004 5.5004 5.9617 5.9617 6.2209 6.2209 6.4092 6.4092 7.1556 7.1557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4571 0.0000 ( 12684 PWs) bands (ev): -8.6242 -8.6242 -8.4674 -8.4674 -8.3361 -8.3361 -8.3218 -8.3218 -8.3160 -8.3160 -8.3060 -8.3060 -8.2736 -8.2736 -8.2690 -8.2690 -8.2512 -8.2512 -8.2227 -8.2227 -7.8753 -7.8753 -7.4833 -7.4833 -7.3782 -7.3782 -7.0520 -7.0520 -6.1858 -6.1858 -6.1592 -6.1592 -6.1504 -6.1504 -6.1101 -6.1101 -6.1034 -6.1034 -6.0941 -6.0941 -6.0721 -6.0721 -6.0571 -6.0571 -6.0477 -6.0477 -6.0401 -6.0401 -6.0335 -6.0335 -6.0264 -6.0264 -2.0962 -2.0962 -1.4250 -1.4250 -0.9670 -0.9670 -0.7417 -0.7417 0.7675 0.7675 1.0988 1.0988 1.2740 1.2740 1.7911 1.7911 1.9299 1.9299 2.2803 2.2803 2.3602 2.3602 2.5966 2.5966 2.7437 2.7437 3.0441 3.0441 3.2310 3.2310 3.3214 3.3214 3.4667 3.4667 3.6114 3.6114 4.5626 4.5626 4.7373 4.7373 4.7814 4.7814 5.1379 5.1379 5.3410 5.3410 5.7878 5.7878 5.9801 5.9801 6.5584 6.5584 6.8519 6.8519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4571 0.3188 ( 12685 PWs) bands (ev): -8.5838 -8.5838 -8.5048 -8.5048 -8.3336 -8.3336 -8.3257 -8.3257 -8.3119 -8.3119 -8.3058 -8.3058 -8.2738 -8.2738 -8.2666 -8.2666 -8.2546 -8.2546 -8.2299 -8.2299 -7.8090 -7.8090 -7.6470 -7.6470 -7.2346 -7.2346 -7.1030 -7.1030 -6.1835 -6.1835 -6.1696 -6.1696 -6.1395 -6.1395 -6.1132 -6.1132 -6.1008 -6.1008 -6.0939 -6.0939 -6.0718 -6.0718 -6.0629 -6.0629 -6.0503 -6.0503 -6.0435 -6.0435 -6.0274 -6.0274 -6.0219 -6.0219 -1.9930 -1.9930 -1.6864 -1.6864 -0.8270 -0.8270 -0.7010 -0.7010 0.9085 0.9085 1.1700 1.1700 1.2581 1.2581 1.3761 1.3761 2.2882 2.2882 2.3825 2.3825 2.5299 2.5299 2.6301 2.6301 2.7095 2.7095 2.9516 2.9516 3.0915 3.0915 3.1817 3.1817 3.4239 3.4239 3.5158 3.5158 4.5992 4.5992 4.6844 4.6844 4.8100 4.8100 5.0846 5.0846 5.3909 5.3909 5.5853 5.5853 6.1007 6.1007 6.4382 6.4382 7.0743 7.0743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4571-0.3188 ( 12685 PWs) bands (ev): -8.5838 -8.5838 -8.5048 -8.5048 -8.3336 -8.3336 -8.3257 -8.3257 -8.3119 -8.3119 -8.3058 -8.3058 -8.2738 -8.2738 -8.2666 -8.2666 -8.2546 -8.2546 -8.2299 -8.2299 -7.8090 -7.8090 -7.6470 -7.6470 -7.2346 -7.2346 -7.1030 -7.1030 -6.1835 -6.1835 -6.1696 -6.1696 -6.1395 -6.1395 -6.1132 -6.1132 -6.1008 -6.1008 -6.0939 -6.0939 -6.0718 -6.0718 -6.0629 -6.0629 -6.0503 -6.0503 -6.0435 -6.0435 -6.0274 -6.0274 -6.0219 -6.0219 -1.9930 -1.9930 -1.6864 -1.6864 -0.8270 -0.8270 -0.7010 -0.7010 0.9085 0.9085 1.1700 1.1700 1.2581 1.2581 1.3761 1.3761 2.2882 2.2882 2.3825 2.3825 2.5299 2.5299 2.6301 2.6301 2.7095 2.7095 2.9516 2.9516 3.0915 3.0915 3.1817 3.1817 3.4239 3.4239 3.5158 3.5158 4.5992 4.5992 4.6844 4.6844 4.8100 4.8100 5.0846 5.0846 5.3909 5.3909 5.5853 5.5853 6.1007 6.1007 6.4382 6.4382 7.0743 7.0744 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3203 0.0712 ( 12684 PWs) bands (ev): -8.5999 -8.5999 -8.5063 -8.5063 -8.3361 -8.3361 -8.3228 -8.3228 -8.3123 -8.3123 -8.3113 -8.3113 -8.2712 -8.2712 -8.2705 -8.2705 -8.2492 -8.2492 -8.2253 -8.2253 -7.7702 -7.7702 -7.6556 -7.6556 -7.2695 -7.2695 -7.0771 -7.0771 -6.1840 -6.1840 -6.1660 -6.1660 -6.1426 -6.1426 -6.1211 -6.1211 -6.0972 -6.0972 -6.0897 -6.0897 -6.0721 -6.0721 -6.0604 -6.0604 -6.0475 -6.0475 -6.0399 -6.0399 -6.0319 -6.0319 -6.0272 -6.0272 -2.1160 -2.1160 -1.2963 -1.2963 -1.0702 -1.0702 -0.7734 -0.7734 0.9227 0.9227 1.0586 1.0586 1.1372 1.1372 1.5818 1.5818 2.0449 2.0449 2.3290 2.3290 2.6484 2.6484 2.7261 2.7261 2.8543 2.8543 2.9357 2.9357 3.1452 3.1452 3.1912 3.1912 3.4401 3.4401 3.5372 3.5372 4.2965 4.2965 4.6509 4.6509 5.0231 5.0231 5.1014 5.1014 5.3672 5.3672 5.8863 5.8863 6.0217 6.0217 6.7337 6.7337 6.8091 6.8091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3203 0.3900 ( 12670 PWs) bands (ev): -8.6013 -8.6013 -8.4778 -8.4778 -8.3366 -8.3366 -8.3211 -8.3211 -8.3124 -8.3124 -8.3035 -8.3035 -8.2829 -8.2829 -8.2642 -8.2642 -8.2549 -8.2549 -8.2206 -8.2206 -7.8962 -7.8962 -7.5056 -7.5056 -7.3349 -7.3349 -7.0725 -7.0725 -6.1862 -6.1862 -6.1639 -6.1639 -6.1399 -6.1399 -6.1202 -6.1202 -6.1007 -6.1007 -6.0907 -6.0907 -6.0703 -6.0703 -6.0628 -6.0628 -6.0495 -6.0495 -6.0438 -6.0438 -6.0282 -6.0282 -6.0220 -6.0220 -2.0437 -2.0437 -1.4904 -1.4904 -1.1690 -1.1690 -0.5041 -0.5041 0.8646 0.8646 1.1019 1.1019 1.2904 1.2904 1.6220 1.6220 2.1271 2.1271 2.2367 2.2367 2.5855 2.5855 2.6461 2.6461 2.7986 2.7986 2.9450 2.9450 3.0686 3.0686 3.1845 3.1845 3.3290 3.3290 3.6983 3.6983 4.5472 4.5472 4.6543 4.6543 4.7322 4.7322 4.9596 4.9596 5.4028 5.4028 5.8525 5.8525 6.0411 6.0411 6.4408 6.4408 7.0868 7.0869 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6173 0.0356 ( 12701 PWs) bands (ev): -8.5580 -8.5580 -8.5010 -8.5010 -8.3357 -8.3357 -8.3258 -8.3258 -8.3134 -8.3134 -8.3064 -8.3064 -8.2768 -8.2768 -8.2686 -8.2686 -8.2514 -8.2514 -8.2169 -8.2169 -7.9374 -7.9374 -7.5597 -7.5597 -7.3304 -7.3304 -7.0003 -7.0003 -6.1813 -6.1813 -6.1639 -6.1639 -6.1416 -6.1416 -6.1187 -6.1187 -6.1020 -6.1020 -6.0901 -6.0901 -6.0718 -6.0718 -6.0595 -6.0595 -6.0512 -6.0512 -6.0395 -6.0395 -6.0324 -6.0324 -6.0255 -6.0255 -1.9901 -1.9901 -1.2527 -1.2527 -1.1265 -1.1265 -0.8266 -0.8266 0.7788 0.7788 1.1531 1.1531 1.2360 1.2360 1.7613 1.7613 1.9463 1.9463 2.2359 2.2359 2.3510 2.3510 2.6068 2.6068 2.8791 2.8791 2.9330 2.9330 3.0285 3.0285 3.2104 3.2104 3.3187 3.3187 3.6450 3.6450 4.4151 4.4151 4.6808 4.6808 4.9748 4.9748 5.2479 5.2479 5.4646 5.4646 5.7473 5.7473 6.2105 6.2105 6.7722 6.7722 6.9633 6.9633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6173 0.3544 ( 12704 PWs) bands (ev): -8.5752 -8.5752 -8.4762 -8.4762 -8.3341 -8.3341 -8.3233 -8.3233 -8.3144 -8.3144 -8.3068 -8.3068 -8.2799 -8.2799 -8.2654 -8.2654 -8.2525 -8.2525 -8.2185 -8.2185 -7.8336 -7.8336 -7.7551 -7.7551 -7.1723 -7.1723 -7.0834 -7.0834 -6.1807 -6.1807 -6.1676 -6.1676 -6.1397 -6.1397 -6.1188 -6.1188 -6.1013 -6.1013 -6.0901 -6.0901 -6.0729 -6.0729 -6.0613 -6.0613 -6.0522 -6.0522 -6.0422 -6.0422 -6.0282 -6.0282 -6.0205 -6.0205 -1.9096 -1.9096 -1.5398 -1.5398 -1.0235 -1.0235 -0.7207 -0.7207 1.0451 1.0451 1.1238 1.1238 1.2779 1.2779 1.5806 1.5806 2.0226 2.0226 2.2530 2.2530 2.3000 2.3000 2.4788 2.4788 2.7396 2.7396 3.0085 3.0085 3.0881 3.0881 3.2187 3.2187 3.4003 3.4003 3.4971 3.4971 4.6048 4.6048 4.7517 4.7517 4.8536 4.8536 5.1519 5.1519 5.4297 5.4297 5.6931 5.6931 6.1972 6.1972 6.4998 6.4998 7.1863 7.1863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6173-0.2832 ( 12720 PWs) bands (ev): -8.5596 -8.5596 -8.4756 -8.4756 -8.3334 -8.3334 -8.3242 -8.3242 -8.3103 -8.3103 -8.3058 -8.3058 -8.2770 -8.2770 -8.2636 -8.2636 -8.2532 -8.2532 -8.2304 -8.2304 -7.9693 -7.9693 -7.5729 -7.5729 -7.2890 -7.2890 -7.0254 -7.0254 -6.1831 -6.1831 -6.1622 -6.1622 -6.1395 -6.1395 -6.1198 -6.1198 -6.0997 -6.0997 -6.0943 -6.0943 -6.0730 -6.0730 -6.0606 -6.0606 -6.0513 -6.0513 -6.0451 -6.0451 -6.0272 -6.0272 -6.0202 -6.0202 -1.9173 -1.9173 -1.5158 -1.5158 -1.0606 -1.0606 -0.6357 -0.6357 0.8150 0.8150 1.1036 1.1036 1.1943 1.1943 1.6687 1.6687 2.0382 2.0382 2.3332 2.3332 2.5168 2.5168 2.5842 2.5842 2.7504 2.7504 2.8695 2.8695 3.0692 3.0692 3.2063 3.2063 3.3913 3.3913 3.5124 3.5124 4.5958 4.5958 4.6644 4.6644 4.8089 4.8089 4.9841 4.9841 5.5004 5.5004 5.9617 5.9617 6.2209 6.2209 6.4092 6.4092 7.1555 7.1557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2735 0.1424 ( 12700 PWs) bands (ev): -8.5006 -8.5006 -8.4921 -8.4921 -8.3458 -8.3458 -8.3259 -8.3259 -8.3135 -8.3135 -8.3035 -8.3035 -8.2781 -8.2781 -8.2661 -8.2661 -8.2577 -8.2577 -8.1998 -8.1998 -8.0740 -8.0740 -7.5050 -7.5050 -7.3782 -7.3782 -6.9457 -6.9457 -6.1777 -6.1777 -6.1617 -6.1617 -6.1342 -6.1342 -6.1313 -6.1313 -6.0976 -6.0976 -6.0929 -6.0929 -6.0675 -6.0675 -6.0649 -6.0649 -6.0529 -6.0529 -6.0367 -6.0367 -6.0302 -6.0302 -6.0282 -6.0282 -1.7158 -1.7158 -1.4758 -1.4758 -1.0213 -1.0213 -0.9633 -0.9633 0.8236 0.8236 1.1749 1.1749 1.2021 1.2021 1.9492 1.9492 1.9641 1.9641 2.1354 2.1354 2.4523 2.4523 2.5110 2.5110 2.6276 2.6276 2.7936 2.7936 2.9242 2.9242 3.0860 3.0860 3.3724 3.3724 3.6188 3.6188 4.5668 4.5668 4.7670 4.7670 4.9778 4.9778 5.1544 5.1544 5.3419 5.3419 6.0105 6.0105 6.2753 6.2753 6.8123 6.8123 7.1980 7.1980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2735 0.4613 ( 12699 PWs) bands (ev): -8.5044 -8.5044 -8.4984 -8.4984 -8.3349 -8.3349 -8.3273 -8.3273 -8.3130 -8.3130 -8.3091 -8.3091 -8.2687 -8.2687 -8.2602 -8.2602 -8.2554 -8.2554 -8.2258 -8.2258 -7.9662 -7.9662 -7.7248 -7.7248 -7.1921 -7.1921 -7.0158 -7.0158 -6.1748 -6.1748 -6.1679 -6.1679 -6.1350 -6.1350 -6.1280 -6.1280 -6.1014 -6.1014 -6.0920 -6.0920 -6.0688 -6.0688 -6.0633 -6.0633 -6.0515 -6.0515 -6.0433 -6.0433 -6.0268 -6.0268 -6.0206 -6.0206 -1.6835 -1.6835 -1.5606 -1.5606 -0.9627 -0.9627 -0.9499 -0.9499 0.9915 0.9915 1.1211 1.1211 1.3279 1.3279 1.6487 1.6487 1.9204 1.9204 1.9543 1.9543 2.5152 2.5152 2.6053 2.6053 2.6780 2.6780 2.8028 2.8028 3.0887 3.0887 3.1744 3.1744 3.4632 3.4632 3.5404 3.5404 4.4806 4.4806 4.6320 4.6320 5.0280 5.0280 5.0989 5.0989 5.4378 5.4378 5.8197 5.8197 6.3134 6.3134 6.6436 6.6436 7.2128 7.2129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.0065 ev ! total energy = -590.75377452 Ry Harris-Foulkes estimate = -590.75377453 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -178.56658598 Ry hartree contribution = 134.95489915 Ry xc contribution = -165.97962160 Ry ewald contribution = -381.16246609 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file Tl2Se3.save init_run : 4.53s CPU 4.66s WALL ( 1 calls) electrons : 271.85s CPU 274.56s WALL ( 1 calls) Called by init_run: wfcinit : 4.13s CPU 4.21s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 231.16s CPU 233.28s WALL ( 23 calls) sum_band : 38.85s CPU 39.38s WALL ( 23 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 23 calls) v_h : 0.02s CPU 0.01s WALL ( 23 calls) v_xc : 0.11s CPU 0.11s WALL ( 23 calls) newd : 1.55s CPU 1.55s WALL ( 23 calls) mix_rho : 0.14s CPU 0.13s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.47s WALL ( 1222 calls) cegterg : 225.41s CPU 227.22s WALL ( 598 calls) Called by sum_band: sum_band:bec : 3.25s CPU 3.30s WALL ( 598 calls) addusdens : 0.82s CPU 0.82s WALL ( 23 calls) Called by *egterg: h_psi : 153.36s CPU 155.05s WALL ( 2000 calls) s_psi : 6.53s CPU 6.54s WALL ( 2000 calls) g_psi : 0.19s CPU 0.18s WALL ( 1376 calls) cdiaghg : 46.30s CPU 46.40s WALL ( 1948 calls) cegterg:over : 8.27s CPU 8.18s WALL ( 1376 calls) cegterg:upda : 4.68s CPU 4.76s WALL ( 1376 calls) cegterg:last : 2.65s CPU 2.61s WALL ( 598 calls) cdiaghg:chol : 1.63s CPU 1.69s WALL ( 1948 calls) cdiaghg:inve : 1.22s CPU 1.15s WALL ( 1948 calls) cdiaghg:para : 2.88s CPU 3.00s WALL ( 3896 calls) Called by h_psi: h_psi:vloc : 137.66s CPU 139.43s WALL ( 2000 calls) h_psi:vnl : 15.33s CPU 15.27s WALL ( 2000 calls) add_vuspsi : 7.50s CPU 7.53s WALL ( 2000 calls) General routines calbec : 11.10s CPU 11.08s WALL ( 2598 calls) fft : 0.31s CPU 0.35s WALL ( 707 calls) ffts : 0.10s CPU 0.09s WALL ( 184 calls) fftw : 163.09s CPU 165.38s WALL ( 706028 calls) interpolate : 0.18s CPU 0.19s WALL ( 184 calls) Parallel routines fft_scatter : 113.03s CPU 114.67s WALL ( 706919 calls) PWSCF : 4m46.40s CPU 4m52.12s WALL This run was terminated on: 9:49:12 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=