Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:28:58 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 49 24 7 3103 1108 167 Max 50 25 8 3107 1133 175 Sum 3541 1791 509 223553 80795 12305 bravais-lattice index = 14 lattice parameter (alat) = 10.6252 a.u. unit-cell volume = 1642.9288 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 10.625173 celldm(2)= 0.979760 celldm(3)= 1.706819 celldm(4)= 0.573741 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.979760 0.000000 ) a(3) = ( 0.000000 0.979272 1.397947 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.020658 -0.714978 ) b(3) = ( 0.000000 0.000000 0.715334 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 PseudoPot. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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. # 4 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ca 10.00 40.07800 Ca( 1.00) Sc 11.00 44.95590 Sc( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4896361 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6989737 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4896361 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6989737 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2384448), wk = 0.0333333 k( 3) = ( 0.0000000 0.2041316 -0.1429956), wk = 0.0333333 k( 4) = ( 0.0000000 0.2041316 0.0954492), wk = 0.0333333 k( 5) = ( 0.0000000 0.2041316 -0.3814405), wk = 0.0333333 k( 6) = ( 0.0000000 0.4082631 -0.2859913), wk = 0.0333333 k( 7) = ( 0.0000000 0.4082631 -0.0475465), wk = 0.0333333 k( 8) = ( 0.0000000 0.4082631 -0.5244361), wk = 0.0333333 k( 9) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 -0.0000000 0.2384448), wk = 0.0666667 k( 11) = ( 0.2500000 0.2041316 -0.1429956), wk = 0.0666667 k( 12) = ( 0.2500000 0.2041316 0.0954492), wk = 0.0666667 k( 13) = ( 0.2500000 0.2041316 -0.3814405), wk = 0.0666667 k( 14) = ( 0.2500000 0.4082631 -0.2859913), wk = 0.0666667 k( 15) = ( 0.2500000 0.4082631 -0.0475465), wk = 0.0666667 k( 16) = ( 0.2500000 0.4082631 -0.5244361), wk = 0.0666667 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.2384448), wk = 0.0333333 k( 19) = ( -0.5000000 0.2041316 -0.1429956), wk = 0.0333333 k( 20) = ( -0.5000000 0.2041316 0.0954492), wk = 0.0333333 k( 21) = ( -0.5000000 0.2041316 -0.3814405), wk = 0.0333333 k( 22) = ( -0.5000000 0.4082631 -0.2859913), wk = 0.0333333 k( 23) = ( -0.5000000 0.4082631 -0.0475465), wk = 0.0333333 k( 24) = ( -0.5000000 0.4082631 -0.5244361), wk = 0.0333333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0333333 k( 9) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0666667 k( 11) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0666667 k( 12) = ( 0.2500000 0.2000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.2500000 0.2000000 -0.3333333), wk = 0.0666667 k( 14) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0666667 k( 15) = ( 0.2500000 0.4000000 0.3333333), wk = 0.0666667 k( 16) = ( 0.2500000 0.4000000 -0.3333333), wk = 0.0666667 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0333333 k( 19) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0333333 k( 20) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0333333 k( 21) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0333333 k( 22) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0333333 k( 23) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0333333 k( 24) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0333333 Dense grid: 223553 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 80795 G-vectors FFT dimensions: ( 50, 48, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 286, 172) NL pseudopotentials 0.96 Mb ( 143, 440) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3105) G-vector shells 0.02 Mb ( 3058) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.00 Mb ( 286, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.31 Mb ( 440, 2, 172) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 143.97428, renormalised to 144.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 14.1 secs per-process dynamical memory: 84.8 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 30.6 secs total energy = -922.63518766 Ry Harris-Foulkes estimate = -927.88015727 Ry estimated scf accuracy < 6.94910307 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-03, avg # of iterations = 6.1 total cpu time spent up to now is 68.1 secs total energy = -923.90778641 Ry Harris-Foulkes estimate = -930.41349969 Ry estimated scf accuracy < 15.56956977 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-03, avg # of iterations = 6.8 total cpu time spent up to now is 96.4 secs total energy = -926.43335346 Ry Harris-Foulkes estimate = -926.71349252 Ry estimated scf accuracy < 0.74844522 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-04, avg # of iterations = 7.1 negative rho (up, down): 1.548E-05 0.000E+00 total cpu time spent up to now is 130.0 secs total energy = -926.97927086 Ry Harris-Foulkes estimate = -927.00969925 Ry estimated scf accuracy < 0.07992852 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-05, avg # of iterations = 10.9 negative rho (up, down): 1.010E-03 0.000E+00 total cpu time spent up to now is 176.6 secs total energy = -927.00174801 Ry Harris-Foulkes estimate = -927.00380915 Ry estimated scf accuracy < 0.00679443 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-06, avg # of iterations = 10.4 negative rho (up, down): 1.076E-02 0.000E+00 total cpu time spent up to now is 222.7 secs total energy = -927.00583772 Ry Harris-Foulkes estimate = -927.00392860 Ry estimated scf accuracy < 0.00113596 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-07, avg # of iterations = 3.9 negative rho (up, down): 7.061E-03 0.000E+00 total cpu time spent up to now is 248.9 secs total energy = -927.00681029 Ry Harris-Foulkes estimate = -927.00836377 Ry estimated scf accuracy < 0.00328445 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-07, avg # of iterations = 2.0 total cpu time spent up to now is 267.1 secs total energy = -926.99589218 Ry Harris-Foulkes estimate = -927.00699433 Ry estimated scf accuracy < 0.00283674 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-07, avg # of iterations = 3.0 total cpu time spent up to now is 292.0 secs total energy = -927.00215968 Ry Harris-Foulkes estimate = -927.00225813 Ry estimated scf accuracy < 0.00024062 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-07, avg # of iterations = 3.1 total cpu time spent up to now is 313.4 secs total energy = -927.00199338 Ry Harris-Foulkes estimate = -927.00239955 Ry estimated scf accuracy < 0.00012078 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.39E-08, avg # of iterations = 2.8 total cpu time spent up to now is 334.1 secs total energy = -927.00209681 Ry Harris-Foulkes estimate = -927.00217869 Ry estimated scf accuracy < 0.00003512 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-08, avg # of iterations = 4.0 total cpu time spent up to now is 358.5 secs total energy = -927.00217517 Ry Harris-Foulkes estimate = -927.00215869 Ry estimated scf accuracy < 0.00001897 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 3.2 total cpu time spent up to now is 382.0 secs total energy = -927.00220197 Ry Harris-Foulkes estimate = -927.00219026 Ry estimated scf accuracy < 0.00002526 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 2.0 total cpu time spent up to now is 399.3 secs total energy = -927.00205006 Ry Harris-Foulkes estimate = -927.00220345 Ry estimated scf accuracy < 0.00002957 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 3.0 total cpu time spent up to now is 421.9 secs total energy = -927.00212891 Ry Harris-Foulkes estimate = -927.00213477 Ry estimated scf accuracy < 0.00000412 Ry iteration # 16 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-09, avg # of iterations = 3.0 total cpu time spent up to now is 442.7 secs total energy = -927.00213218 Ry Harris-Foulkes estimate = -927.00213252 Ry estimated scf accuracy < 0.00000058 Ry iteration # 17 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-10, avg # of iterations = 4.0 total cpu time spent up to now is 469.3 secs total energy = -927.00213293 Ry Harris-Foulkes estimate = -927.00213290 Ry estimated scf accuracy < 0.00000029 Ry iteration # 18 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-10, avg # of iterations = 2.0 total cpu time spent up to now is 487.0 secs total energy = -927.00213319 Ry Harris-Foulkes estimate = -927.00213297 Ry estimated scf accuracy < 0.00000038 Ry iteration # 19 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-10, avg # of iterations = 2.0 total cpu time spent up to now is 505.7 secs total energy = -927.00213239 Ry Harris-Foulkes estimate = -927.00213339 Ry estimated scf accuracy < 0.00000052 Ry iteration # 20 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-10, avg # of iterations = 2.0 total cpu time spent up to now is 525.0 secs total energy = -927.00213213 Ry Harris-Foulkes estimate = -927.00213272 Ry estimated scf accuracy < 0.00000025 Ry iteration # 21 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 3.0 total cpu time spent up to now is 546.0 secs total energy = -927.00213240 Ry Harris-Foulkes estimate = -927.00213250 Ry estimated scf accuracy < 0.00000013 Ry iteration # 22 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-11, avg # of iterations = 2.2 total cpu time spent up to now is 565.4 secs total energy = -927.00213211 Ry Harris-Foulkes estimate = -927.00213256 Ry estimated scf accuracy < 0.00000011 Ry iteration # 23 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-11, avg # of iterations = 2.9 total cpu time spent up to now is 586.3 secs total energy = -927.00213236 Ry Harris-Foulkes estimate = -927.00213237 Ry estimated scf accuracy < 0.00000004 Ry iteration # 24 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-11, avg # of iterations = 2.4 total cpu time spent up to now is 606.0 secs total energy = -927.00213235 Ry Harris-Foulkes estimate = -927.00213240 Ry estimated scf accuracy < 0.00000003 Ry iteration # 25 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-11, avg # of iterations = 2.0 total cpu time spent up to now is 625.0 secs total energy = -927.00213234 Ry Harris-Foulkes estimate = -927.00213237 Ry estimated scf accuracy < 0.00000002 Ry iteration # 26 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-11, avg # of iterations = 3.7 total cpu time spent up to now is 649.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10083 PWs) bands (ev): -39.0932 -39.0932 -39.0931 -39.0931 -29.7823 -29.7823 -29.7769 -29.7769 -29.7678 -29.7678 -29.7629 -29.7629 -18.1777 -18.1777 -18.1756 -18.1756 -17.6947 -17.6947 -17.6936 -17.6936 -17.6707 -17.6707 -17.6696 -17.6696 -11.4294 -11.4294 -11.3062 -11.3062 -11.2547 -11.2547 -11.1295 -11.1295 -11.0303 -11.0303 -10.9579 -10.9579 -10.9076 -10.9076 -10.8529 -10.8529 -10.7886 -10.7886 -10.7631 -10.7631 -10.7146 -10.7146 -10.6979 -10.6979 -9.9983 -9.9983 -9.2338 -9.2338 -8.4192 -8.4192 -8.2192 -8.2192 -8.1700 -8.1700 -8.1229 -8.1229 -7.9387 -7.9387 -7.8952 -7.8952 -7.8645 -7.8645 -7.6923 -7.6923 -7.6614 -7.6614 -7.5846 -7.5846 0.2373 0.2373 0.4605 0.4605 3.7041 3.7041 3.9416 3.9416 3.9985 3.9985 4.0947 4.0947 4.1380 4.1380 4.4504 4.4504 4.4837 4.4837 4.9987 4.9987 5.1048 5.1048 5.1154 5.1154 5.2549 5.2549 5.7627 5.7627 5.8811 5.8811 5.9512 5.9512 5.9520 5.9520 6.1453 6.1453 6.5877 6.5877 6.5964 6.5964 6.6239 6.6239 6.6756 6.6756 6.7648 6.7648 6.7803 6.7803 6.8971 6.8971 7.1681 7.1681 7.2466 7.2466 7.2643 7.2643 7.2784 7.2784 7.4986 7.4986 7.5018 7.5018 7.5159 7.5159 7.5334 7.5334 7.6192 7.6192 7.6271 7.6271 7.6476 7.6476 11.6688 11.6688 12.0824 12.0824 13.2266 13.2266 13.2528 13.2528 13.2690 13.2690 13.4852 13.4852 13.6366 13.6366 13.9186 13.9186 14.5089 14.5089 14.6179 14.6179 14.6946 14.6946 14.7886 14.7886 14.9770 14.9770 15.1377 15.1377 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2384 ( 10086 PWs) bands (ev): -39.0932 -39.0932 -39.0932 -39.0932 -29.7810 -29.7810 -29.7782 -29.7782 -29.7666 -29.7666 -29.7641 -29.7641 -18.1771 -18.1771 -18.1761 -18.1761 -17.6943 -17.6943 -17.6938 -17.6938 -17.6705 -17.6705 -17.6699 -17.6699 -11.3637 -11.3637 -11.3002 -11.3002 -11.2584 -11.2584 -11.1893 -11.1893 -11.0169 -11.0169 -10.9766 -10.9766 -10.9002 -10.9002 -10.8539 -10.8539 -10.8334 -10.8334 -10.7898 -10.7898 -10.7130 -10.7130 -10.7032 -10.7032 -9.7635 -9.7635 -9.3747 -9.3747 -8.4814 -8.4814 -8.3326 -8.3326 -8.1494 -8.1494 -8.1079 -8.1079 -8.0373 -8.0373 -8.0196 -8.0196 -7.7213 -7.7213 -7.6916 -7.6916 -7.5525 -7.5525 -7.4998 -7.4998 0.3905 0.3905 0.5032 0.5032 3.6043 3.6043 3.6891 3.6891 3.8422 3.8422 3.9877 3.9877 4.0789 4.0789 4.1223 4.1223 4.6416 4.6416 4.9579 4.9579 5.2122 5.2122 5.3359 5.3359 5.6309 5.6309 5.7498 5.7498 5.9140 5.9140 5.9169 5.9169 6.0450 6.0450 6.1082 6.1082 6.2803 6.2803 6.3453 6.3453 6.6739 6.6739 6.8152 6.8152 6.8329 6.8329 6.9409 6.9409 7.0394 7.0394 7.1257 7.1257 7.2785 7.2785 7.2952 7.2952 7.3073 7.3073 7.3694 7.3694 7.4134 7.4134 7.5173 7.5173 7.5493 7.5493 7.6031 7.6031 7.6566 7.6566 7.6953 7.6953 12.0413 12.0413 12.3751 12.3751 13.2697 13.2697 13.2771 13.2771 13.3227 13.3227 13.4235 13.4235 13.4837 13.4837 13.6974 13.6974 14.5720 14.5720 14.7477 14.7477 14.8132 14.8132 14.8855 14.8855 15.0181 15.0181 15.0683 15.0683 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2041-0.1430 ( 10081 PWs) bands (ev): -39.0932 -39.0932 -39.0931 -39.0931 -29.7806 -29.7806 -29.7762 -29.7762 -29.7685 -29.7685 -29.7646 -29.7646 -18.1773 -18.1773 -18.1762 -18.1762 -17.6949 -17.6949 -17.6940 -17.6940 -17.6710 -17.6710 -17.6694 -17.6694 -11.3856 -11.3856 -11.3037 -11.3037 -11.2437 -11.2437 -11.1803 -11.1803 -11.0431 -11.0431 -10.9506 -10.9506 -10.9132 -10.9132 -10.8644 -10.8644 -10.8447 -10.8447 -10.7953 -10.7953 -10.7631 -10.7631 -10.7071 -10.7071 -9.7357 -9.7357 -9.2328 -9.2328 -8.4452 -8.4452 -8.2685 -8.2685 -8.2249 -8.2249 -8.1989 -8.1989 -8.0329 -8.0329 -8.0214 -8.0214 -7.7333 -7.7333 -7.6250 -7.6250 -7.5583 -7.5583 -7.5421 -7.5421 0.4102 0.4102 0.5729 0.5729 3.5386 3.5386 3.7166 3.7166 3.8251 3.8251 3.9019 3.9019 3.9960 3.9960 4.0580 4.0580 4.7199 4.7199 5.0097 5.0097 5.2130 5.2130 5.3156 5.3156 5.5617 5.5617 5.7932 5.7932 5.9721 5.9721 6.0110 6.0110 6.1316 6.1316 6.1464 6.1464 6.2222 6.2222 6.3264 6.3264 6.6324 6.6324 6.7233 6.7233 6.9027 6.9027 6.9359 6.9359 6.9692 6.9692 7.0347 7.0347 7.1162 7.1162 7.2480 7.2480 7.2917 7.2917 7.4107 7.4107 7.4913 7.4913 7.5213 7.5213 7.5314 7.5314 7.6153 7.6153 7.6610 7.6610 7.7159 7.7159 12.0175 12.0175 12.4959 12.4959 13.1688 13.1688 13.2142 13.2142 13.2796 13.2796 13.3478 13.3478 13.5487 13.5487 13.8129 13.8129 14.6824 14.6824 14.7333 14.7333 14.7452 14.7452 14.9206 14.9206 14.9625 14.9625 15.2838 15.3705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2041 0.0954 ( 10081 PWs) bands (ev): -39.0932 -39.0932 -39.0931 -39.0931 -29.7808 -29.7808 -29.7760 -29.7760 -29.7687 -29.7687 -29.7643 -29.7643 -18.1776 -18.1776 -18.1759 -18.1759 -17.6950 -17.6950 -17.6939 -17.6939 -17.6706 -17.6706 -17.6698 -17.6698 -11.4031 -11.4031 -11.2992 -11.2992 -11.2424 -11.2424 -11.1803 -11.1803 -11.0415 -11.0415 -10.9396 -10.9396 -10.9180 -10.9180 -10.8720 -10.8720 -10.8430 -10.8430 -10.7827 -10.7827 -10.7631 -10.7631 -10.7045 -10.7045 -9.7552 -9.7552 -9.2297 -9.2297 -8.3728 -8.3728 -8.2614 -8.2614 -8.2087 -8.2087 -8.1619 -8.1619 -8.1032 -8.1032 -8.0819 -8.0819 -7.6955 -7.6955 -7.6157 -7.6157 -7.5953 -7.5953 -7.5437 -7.5437 0.3853 0.3853 0.5482 0.5482 3.5691 3.5691 3.6645 3.6645 3.8474 3.8474 3.9334 3.9334 3.9926 3.9926 4.3140 4.3140 4.6997 4.6997 5.0138 5.0138 5.2384 5.2384 5.2549 5.2549 5.4063 5.4063 5.7586 5.7586 5.9421 5.9421 5.9850 5.9850 6.0402 6.0402 6.1241 6.1241 6.3030 6.3030 6.4294 6.4294 6.6366 6.6366 6.7736 6.7736 6.9167 6.9167 6.9730 6.9730 7.0115 7.0115 7.0465 7.0465 7.0934 7.0934 7.1508 7.1508 7.2514 7.2514 7.3423 7.3423 7.4698 7.4698 7.4887 7.4887 7.5687 7.5687 7.6704 7.6704 7.6812 7.6812 7.7069 7.7069 11.9394 11.9394 12.4525 12.4525 13.1501 13.1501 13.2743 13.2743 13.3020 13.3020 13.4260 13.4260 13.4879 13.4879 13.8529 13.8529 14.6470 14.6470 14.6802 14.6802 14.7891 14.7891 14.8796 14.8796 14.9496 14.9496 15.2930 15.2933 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2041-0.3814 ( 10084 PWs) bands (ev): -39.0932 -39.0932 -39.0932 -39.0932 -29.7786 -29.7786 -29.7782 -29.7782 -29.7668 -29.7668 -29.7663 -29.7663 -18.1771 -18.1771 -18.1764 -18.1764 -17.6951 -17.6951 -17.6937 -17.6937 -17.6710 -17.6710 -17.6693 -17.6693 -11.3424 -11.3424 -11.2706 -11.2706 -11.2600 -11.2600 -11.2292 -11.2292 -11.0300 -11.0300 -10.9566 -10.9566 -10.9269 -10.9269 -10.8812 -10.8812 -10.8269 -10.8269 -10.8144 -10.8144 -10.7796 -10.7796 -10.7076 -10.7076 -9.4693 -9.4693 -9.4367 -9.4367 -8.4187 -8.4187 -8.4040 -8.4040 -8.2106 -8.2106 -8.1780 -8.1780 -8.1535 -8.1535 -8.0949 -8.0949 -7.6559 -7.6559 -7.6120 -7.6120 -7.4890 -7.4890 -7.4619 -7.4619 0.5804 0.5804 0.5818 0.5818 3.3765 3.3765 3.4825 3.4825 3.7312 3.7312 3.8353 3.8353 3.9274 3.9274 4.0626 4.0626 4.9136 4.9136 4.9515 4.9515 5.3630 5.3630 5.4819 5.4819 5.4934 5.4934 5.6908 5.6908 5.9977 5.9977 6.1101 6.1101 6.2154 6.2154 6.2264 6.2264 6.2957 6.2957 6.3352 6.3352 6.3754 6.3754 6.4233 6.4233 6.7244 6.7244 6.8939 6.8939 7.0436 7.0436 7.0999 7.0999 7.2103 7.2103 7.3407 7.3407 7.3678 7.3678 7.4279 7.4279 7.4952 7.4952 7.5677 7.5677 7.5932 7.5932 7.6603 7.6603 7.6744 7.6744 7.7158 7.7158 12.4588 12.4588 12.6207 12.6207 13.1950 13.1950 13.2373 13.2373 13.2969 13.2969 13.4096 13.4096 13.4265 13.4265 13.5619 13.5619 14.6212 14.6212 14.7542 14.7542 14.9054 14.9054 14.9844 14.9844 15.0326 15.0326 15.0998 15.0999 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4083-0.2860 ( 10120 PWs) bands (ev): -39.0932 -39.0932 -39.0932 -39.0932 -29.7763 -29.7763 -29.7749 -29.7749 -29.7698 -29.7698 -29.7686 -29.7686 -18.1774 -18.1774 -18.1766 -18.1766 -17.6961 -17.6961 -17.6940 -17.6940 -17.6715 -17.6715 -17.6688 -17.6688 -11.3366 -11.3366 -11.2831 -11.2831 -11.2507 -11.2507 -11.2311 -11.2311 -11.0287 -11.0287 -10.9713 -10.9713 -10.9404 -10.9404 -10.9110 -10.9110 -10.8580 -10.8580 -10.8115 -10.8115 -10.7975 -10.7975 -10.7616 -10.7616 -9.3386 -9.3386 -9.1844 -9.1844 -8.5019 -8.5019 -8.3798 -8.3798 -8.3199 -8.3199 -8.2928 -8.2928 -8.2282 -8.2282 -8.1209 -8.1209 -7.5655 -7.5655 -7.5560 -7.5560 -7.4859 -7.4859 -7.4230 -7.4230 0.7188 0.7188 0.7722 0.7722 3.1972 3.1972 3.2517 3.2517 3.5605 3.5605 3.6761 3.6761 3.8227 3.8227 4.0016 4.0016 5.1790 5.1790 5.2191 5.2191 5.4257 5.4257 5.5209 5.5209 5.6308 5.6308 5.7098 5.7098 5.8572 5.8572 5.9080 5.9080 6.0166 6.0166 6.1262 6.1262 6.1736 6.1736 6.3266 6.3266 6.4842 6.4842 6.6110 6.6110 6.6275 6.6275 6.6697 6.6697 7.0831 7.0831 7.1001 7.1001 7.1670 7.1670 7.3387 7.3387 7.3538 7.3538 7.4685 7.4685 7.4952 7.4952 7.5936 7.5936 7.6165 7.6165 7.7141 7.7141 7.7296 7.7296 7.8225 7.8225 12.8059 12.8059 13.0162 13.0162 13.0379 13.0379 13.1361 13.1361 13.2257 13.2257 13.3101 13.3101 13.4496 13.4496 13.5182 13.5182 14.6083 14.6083 14.7657 14.7657 14.7769 14.7769 14.9792 14.9792 15.0239 15.0239 15.1888 15.1888 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4083-0.0475 ( 10108 PWs) bands (ev): -39.0932 -39.0932 -39.0931 -39.0931 -29.7778 -29.7778 -29.7746 -29.7746 -29.7701 -29.7701 -29.7671 -29.7671 -18.1773 -18.1773 -18.1768 -18.1768 -17.6953 -17.6953 -17.6948 -17.6948 -17.6706 -17.6706 -17.6698 -17.6698 -11.3654 -11.3654 -11.2982 -11.2982 -11.2516 -11.2516 -11.2292 -11.2292 -11.0329 -11.0329 -10.9711 -10.9711 -10.9416 -10.9416 -10.9133 -10.9133 -10.8406 -10.8406 -10.7895 -10.7895 -10.7733 -10.7733 -10.7603 -10.7603 -9.4335 -9.4335 -9.2045 -9.2045 -8.4117 -8.4117 -8.3791 -8.3791 -8.2820 -8.2820 -8.2148 -8.2148 -8.0973 -8.0973 -8.0770 -8.0770 -7.6918 -7.6918 -7.6151 -7.6151 -7.5113 -7.5113 -7.5004 -7.5004 0.5819 0.5819 0.6618 0.6618 3.3177 3.3177 3.4013 3.4013 3.7101 3.7101 3.7470 3.7470 4.0618 4.0618 4.0857 4.0857 4.9902 4.9902 5.1119 5.1119 5.2280 5.2280 5.4519 5.4519 5.5635 5.5635 5.6926 5.6926 5.8888 5.8888 5.9562 5.9562 5.9916 5.9916 6.2367 6.2367 6.3307 6.3307 6.3477 6.3477 6.5867 6.5867 6.7220 6.7220 6.8367 6.8367 6.8424 6.8424 6.9360 6.9360 6.9848 6.9848 7.1392 7.1392 7.1779 7.1779 7.3355 7.3355 7.4204 7.4204 7.4333 7.4333 7.4506 7.4506 7.5460 7.5460 7.6111 7.6111 7.7048 7.7048 7.7600 7.7600 12.3460 12.3460 12.7078 12.7078 13.1106 13.1106 13.1616 13.1616 13.2698 13.2698 13.4148 13.4148 13.4747 13.4747 13.7736 13.7736 14.7798 14.7798 14.8267 14.8267 14.8906 14.8906 15.0052 15.0052 15.0714 15.0714 15.2119 15.2119 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4083-0.5244 ( 10103 PWs) bands (ev): -39.0932 -39.0932 -39.0931 -39.0931 -29.7769 -29.7769 -29.7748 -29.7748 -29.7700 -29.7700 -29.7679 -29.7679 -18.1776 -18.1776 -18.1765 -18.1765 -17.6959 -17.6959 -17.6942 -17.6942 -17.6711 -17.6711 -17.6692 -17.6692 -11.3483 -11.3483 -11.2967 -11.2967 -11.2486 -11.2486 -11.2299 -11.2299 -11.0233 -11.0233 -10.9758 -10.9758 -10.9409 -10.9409 -10.9174 -10.9174 -10.8341 -10.8341 -10.8150 -10.8150 -10.7917 -10.7917 -10.7553 -10.7553 -9.3369 -9.3369 -9.2383 -9.2383 -8.4257 -8.4257 -8.3461 -8.3461 -8.3124 -8.3124 -8.2718 -8.2718 -8.2025 -8.2025 -8.1635 -8.1635 -7.5638 -7.5638 -7.5531 -7.5531 -7.5462 -7.5462 -7.4441 -7.4441 0.6768 0.6768 0.7064 0.7064 3.2554 3.2554 3.3248 3.3248 3.5998 3.5998 3.7329 3.7329 3.8479 3.8479 4.0924 4.0924 5.0967 5.0967 5.2390 5.2390 5.2678 5.2678 5.4314 5.4314 5.5916 5.5916 5.8211 5.8211 5.8265 5.8265 5.9697 5.9697 6.0618 6.0618 6.2256 6.2256 6.2684 6.2684 6.2771 6.2771 6.3871 6.3871 6.5938 6.5938 6.6316 6.6316 6.7242 6.7242 7.1110 7.1110 7.1347 7.1347 7.2527 7.2527 7.2883 7.2883 7.3172 7.3172 7.3408 7.3408 7.4752 7.4752 7.4938 7.4938 7.6626 7.6626 7.6805 7.6805 7.7390 7.7390 7.7700 7.7700 12.6029 12.6029 12.8498 12.8498 13.0584 13.0584 13.1774 13.1774 13.2208 13.2208 13.4046 13.4046 13.4672 13.4672 13.6377 13.6377 14.7059 14.7059 14.8124 14.8124 14.9408 14.9408 14.9690 14.9690 14.9958 14.9958 15.1097 15.1097 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 10100 PWs) bands (ev): -39.0932 -39.0932 -39.0931 -39.0931 -29.7803 -29.7803 -29.7747 -29.7747 -29.7700 -29.7700 -29.7649 -29.7649 -18.1775 -18.1775 -18.1761 -18.1761 -17.6944 -17.6944 -17.6937 -17.6937 -17.6711 -17.6711 -17.6703 -17.6703 -11.3841 -11.3841 -11.2926 -11.2926 -11.2465 -11.2465 -11.1799 -11.1799 -11.0207 -11.0207 -10.9429 -10.9429 -10.9130 -10.9130 -10.8885 -10.8885 -10.8391 -10.8391 -10.7856 -10.7856 -10.7729 -10.7729 -10.7410 -10.7410 -9.7252 -9.7252 -9.2137 -9.2137 -8.3780 -8.3780 -8.2896 -8.2896 -8.2555 -8.2555 -8.1619 -8.1619 -8.0941 -8.0941 -8.0327 -8.0327 -7.7479 -7.7479 -7.6013 -7.6013 -7.5744 -7.5744 -7.5500 -7.5500 0.4379 0.4379 0.5969 0.5969 3.5928 3.5928 3.6952 3.6952 3.8010 3.8010 3.8880 3.8880 4.0497 4.0497 4.2865 4.2865 4.7662 4.7662 5.1168 5.1168 5.1270 5.1270 5.3081 5.3081 5.4395 5.4395 5.5782 5.5782 5.8991 5.8991 5.9391 5.9391 6.1359 6.1359 6.1963 6.1963 6.4636 6.4636 6.5778 6.5778 6.7622 6.7622 6.7773 6.7773 6.8284 6.8284 6.8380 6.8380 6.8659 6.8659 7.0353 7.0353 7.1228 7.1228 7.1332 7.1332 7.1690 7.1690 7.2956 7.2956 7.3789 7.3789 7.4631 7.4631 7.5191 7.5191 7.5448 7.5448 7.6475 7.6475 7.6596 7.6596 12.0157 12.0157 12.5144 12.5144 13.2566 13.2566 13.2753 13.2753 13.3114 13.3114 13.4605 13.4605 13.5300 13.5300 13.8295 13.8295 14.5925 14.5925 14.7090 14.7090 14.7740 14.7740 14.8039 14.8039 15.1286 15.1286 15.2026 15.2026 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2384 ( 10100 PWs) bands (ev): -39.0932 -39.0932 -39.0932 -39.0932 -29.7789 -29.7789 -29.7761 -29.7761 -29.7687 -29.7687 -29.7662 -29.7662 -18.1772 -18.1772 -18.1763 -18.1763 -17.6944 -17.6944 -17.6936 -17.6936 -17.6709 -17.6709 -17.6705 -17.6705 -11.3368 -11.3368 -11.2867 -11.2867 -11.2492 -11.2492 -11.2051 -11.2051 -11.0065 -11.0065 -10.9599 -10.9599 -10.9167 -10.9167 -10.8820 -10.8820 -10.8580 -10.8580 -10.8099 -10.8099 -10.7718 -10.7718 -10.7520 -10.7520 -9.5661 -9.5661 -9.2962 -9.2962 -8.4326 -8.4326 -8.3241 -8.3241 -8.2578 -8.2578 -8.2046 -8.2046 -8.1905 -8.1905 -8.1248 -8.1248 -7.5967 -7.5967 -7.5753 -7.5753 -7.5279 -7.5279 -7.4955 -7.4955 0.5787 0.5787 0.6590 0.6590 3.5250 3.5250 3.5673 3.5673 3.7029 3.7029 3.8048 3.8048 3.8943 3.8943 3.9483 3.9483 4.8949 4.8949 5.1160 5.1160 5.3052 5.3052 5.3729 5.3729 5.6579 5.6579 5.8308 5.8308 5.8569 5.8569 6.0905 6.0905 6.1169 6.1169 6.1300 6.1300 6.2496 6.2496 6.3952 6.3952 6.5560 6.5560 6.6201 6.6201 6.7583 6.7583 6.7933 6.7933 6.9948 6.9948 7.0587 7.0587 7.1607 7.1607 7.2252 7.2252 7.3375 7.3375 7.3976 7.3976 7.4110 7.4110 7.4732 7.4732 7.5264 7.5264 7.5708 7.5708 7.6784 7.6784 7.7194 7.7194 12.3839 12.3839 12.7650 12.7650 13.2379 13.2379 13.2842 13.2842 13.3260 13.3260 13.3944 13.3944 13.4338 13.4338 13.6642 13.6642 14.6376 14.6376 14.7255 14.7255 14.7838 14.7838 14.9580 14.9580 15.0891 15.0891 15.2080 15.2080 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2041-0.1430 ( 10111 PWs) bands (ev): -39.0932 -39.0932 -39.0931 -39.0931 -29.7788 -29.7788 -29.7745 -29.7745 -29.7702 -29.7702 -29.7662 -29.7662 -18.1774 -18.1774 -18.1764 -18.1764 -17.6950 -17.6950 -17.6938 -17.6938 -17.6713 -17.6713 -17.6702 -17.6702 -11.3761 -11.3761 -11.2997 -11.2997 -11.2572 -11.2572 -11.2262 -11.2262 -11.0182 -11.0182 -10.9621 -10.9621 -10.9386 -10.9386 -10.8933 -10.8933 -10.8503 -10.8503 -10.7900 -10.7900 -10.7539 -10.7539 -10.7272 -10.7272 -9.5586 -9.5586 -9.2096 -9.2096 -8.4399 -8.4399 -8.3714 -8.3714 -8.1703 -8.1703 -8.1291 -8.1291 -8.1102 -8.1102 -8.0875 -8.0875 -7.7188 -7.7188 -7.6502 -7.6502 -7.5515 -7.5515 -7.5262 -7.5262 0.5245 0.5245 0.6386 0.6386 3.4462 3.4462 3.5918 3.5918 3.8537 3.8537 3.8786 3.8786 4.0112 4.0112 4.1125 4.1125 4.8850 4.8850 5.0124 5.0124 5.2656 5.2656 5.4109 5.4109 5.5249 5.5249 5.6175 5.6175 5.9782 5.9782 6.0113 6.0113 6.1769 6.1769 6.1801 6.1801 6.3940 6.3940 6.4779 6.4779 6.5738 6.5738 6.6583 6.6583 6.7633 6.7633 6.8028 6.8028 6.8979 6.8979 6.9692 6.9692 7.0329 7.0329 7.1481 7.1481 7.1875 7.1875 7.3066 7.3066 7.3948 7.3948 7.4960 7.4960 7.5489 7.5489 7.5947 7.5947 7.6314 7.6314 7.6856 7.6856 12.1689 12.1689 12.5790 12.5790 13.2145 13.2145 13.2847 13.2847 13.3461 13.3461 13.4410 13.4410 13.4784 13.4784 13.7777 13.7777 14.6109 14.6109 14.7791 14.7791 14.8791 14.8791 15.0156 15.0157 15.1639 15.1639 15.2447 15.2448 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2041 0.0954 ( 10105 PWs) bands (ev): -39.0932 -39.0932 -39.0931 -39.0931 -29.7791 -29.7791 -29.7743 -29.7743 -29.7704 -29.7704 -29.7659 -29.7659 -18.1776 -18.1776 -18.1763 -18.1763 -17.6949 -17.6949 -17.6939 -17.6939 -17.6710 -17.6710 -17.6704 -17.6704 -11.3871 -11.3871 -11.2928 -11.2928 -11.2575 -11.2575 -11.2377 -11.2377 -11.0166 -11.0166 -10.9566 -10.9566 -10.9394 -10.9394 -10.8936 -10.8936 -10.8522 -10.8522 -10.7811 -10.7811 -10.7517 -10.7517 -10.7240 -10.7240 -9.5632 -9.5632 -9.2150 -9.2150 -8.4177 -8.4177 -8.3280 -8.3280 -8.1682 -8.1682 -8.1480 -8.1480 -8.1211 -8.1211 -8.0867 -8.0867 -7.7433 -7.7433 -7.6694 -7.6694 -7.5461 -7.5461 -7.5194 -7.5194 0.4987 0.4987 0.6138 0.6138 3.4656 3.4656 3.5366 3.5366 3.8719 3.8719 3.9744 3.9744 4.1094 4.1094 4.2248 4.2248 4.8409 4.8409 5.0123 5.0123 5.2430 5.2430 5.3841 5.3841 5.4159 5.4159 5.5262 5.5262 5.9367 5.9367 6.0461 6.0461 6.1334 6.1334 6.2192 6.2192 6.3747 6.3747 6.5272 6.5272 6.6165 6.6165 6.7176 6.7176 6.7631 6.7631 6.8525 6.8525 6.8952 6.8952 6.9471 6.9471 7.0384 7.0384 7.0985 7.0985 7.2230 7.2230 7.3088 7.3088 7.4194 7.4194 7.4658 7.4658 7.4848 7.4848 7.5842 7.5842 7.6036 7.6036 7.6949 7.6949 12.1038 12.1038 12.5062 12.5062 13.2816 13.2816 13.2954 13.2954 13.3662 13.3662 13.4158 13.4158 13.5086 13.5086 13.8049 13.8049 14.6830 14.6830 14.7632 14.7632 14.8167 14.8167 14.9446 14.9446 15.1602 15.1602 15.2555 15.2555 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2041-0.3814 ( 10107 PWs) bands (ev): -39.0932 -39.0932 -39.0932 -39.0932 -29.7769 -29.7769 -29.7764 -29.7764 -29.7685 -29.7685 -29.7680 -29.7680 -18.1773 -18.1773 -18.1766 -18.1766 -17.6950 -17.6950 -17.6938 -17.6938 -17.6713 -17.6713 -17.6701 -17.6701 -11.3454 -11.3454 -11.2953 -11.2953 -11.2592 -11.2592 -11.2279 -11.2279 -11.0127 -11.0127 -10.9741 -10.9741 -10.9315 -10.9315 -10.9168 -10.9168 -10.8354 -10.8354 -10.8172 -10.8172 -10.7638 -10.7638 -10.7321 -10.7321 -9.3635 -9.3635 -9.3393 -9.3393 -8.4186 -8.4186 -8.3693 -8.3693 -8.3052 -8.3052 -8.2520 -8.2520 -8.1205 -8.1205 -8.1030 -8.1030 -7.6613 -7.6613 -7.6394 -7.6394 -7.4779 -7.4779 -7.4501 -7.4501 0.6723 0.6723 0.6738 0.6738 3.3607 3.3607 3.4050 3.4050 3.6553 3.6553 3.7584 3.7584 3.9966 3.9966 4.1067 4.1067 5.0694 5.0694 5.0916 5.0916 5.3682 5.3682 5.4308 5.4308 5.6479 5.6479 5.7182 5.7182 5.7865 5.7865 5.9430 5.9430 6.0478 6.0478 6.1234 6.1234 6.3344 6.3344 6.3996 6.3996 6.4929 6.4929 6.7059 6.7059 6.7684 6.7684 6.7987 6.7987 6.9472 6.9472 7.0210 7.0210 7.1678 7.1678 7.1936 7.1936 7.2456 7.2456 7.3243 7.3243 7.4230 7.4230 7.4876 7.4876 7.5283 7.5283 7.5834 7.5834 7.6572 7.6572 7.7927 7.7927 12.6067 12.6067 12.7068 12.7068 13.2012 13.2012 13.2758 13.2758 13.3291 13.3291 13.3432 13.3432 13.5255 13.5255 13.6003 13.6003 14.6323 14.6323 14.7964 14.7964 14.9090 14.9090 14.9706 14.9706 15.0468 15.0468 15.1740 15.1740 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4083-0.2860 ( 10118 PWs) bands (ev): -39.0932 -39.0932 -39.0932 -39.0932 -29.7754 -29.7754 -29.7740 -29.7740 -29.7707 -29.7707 -29.7695 -29.7695 -18.1776 -18.1776 -18.1768 -18.1768 -17.6958 -17.6958 -17.6942 -17.6942 -17.6717 -17.6717 -17.6698 -17.6698 -11.3770 -11.3770 -11.3251 -11.3251 -11.2866 -11.2866 -11.2468 -11.2468 -11.0376 -11.0376 -10.9980 -10.9980 -10.9294 -10.9294 -10.9148 -10.9148 -10.8150 -10.8150 -10.7888 -10.7888 -10.7633 -10.7633 -10.7328 -10.7328 -9.3000 -9.3000 -9.1728 -9.1728 -8.4247 -8.4247 -8.3703 -8.3703 -8.2788 -8.2788 -8.2172 -8.2172 -8.1489 -8.1489 -8.1328 -8.1328 -7.6778 -7.6778 -7.6276 -7.6276 -7.5228 -7.5228 -7.5005 -7.5005 0.6651 0.6651 0.7010 0.7010 3.3437 3.3437 3.4415 3.4415 3.6655 3.6655 3.8138 3.8138 3.9623 3.9623 4.1634 4.1634 5.0028 5.0028 5.1778 5.1778 5.3226 5.3226 5.5299 5.5299 5.6025 5.6025 5.7111 5.7111 5.7904 5.7904 5.9857 5.9857 6.0939 6.0939 6.1879 6.1879 6.2159 6.2159 6.3847 6.3847 6.4675 6.4675 6.5865 6.5865 6.6141 6.6141 6.7314 6.7314 6.9375 6.9375 7.0448 7.0448 7.1733 7.1733 7.2005 7.2005 7.2433 7.2433 7.2740 7.2740 7.3345 7.3345 7.3941 7.3941 7.4800 7.4800 7.5734 7.5734 7.7218 7.7218 7.7771 7.7771 12.4693 12.4693 12.4991 12.4991 13.1902 13.1902 13.3017 13.3017 13.3544 13.3544 13.3770 13.3770 13.5805 13.5805 13.6700 13.6700 14.7421 14.7421 14.8112 14.8112 14.8536 14.8536 15.1612 15.1613 15.2241 15.2241 15.2963 15.2964 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4083-0.0475 ( 10102 PWs) bands (ev): -39.0932 -39.0932 -39.0931 -39.0931 -29.7770 -29.7770 -29.7743 -29.7743 -29.7704 -29.7704 -29.7679 -29.7679 -18.1776 -18.1776 -18.1768 -18.1768 -17.6957 -17.6957 -17.6943 -17.6943 -17.6712 -17.6712 -17.6703 -17.6703 -11.4040 -11.4040 -11.3535 -11.3535 -11.2795 -11.2795 -11.2549 -11.2549 -11.0333 -11.0333 -10.9878 -10.9878 -10.9306 -10.9306 -10.9074 -10.9074 -10.8019 -10.8019 -10.7727 -10.7727 -10.7506 -10.7506 -10.7242 -10.7242 -9.3517 -9.3517 -9.2033 -9.2033 -8.4619 -8.4619 -8.3225 -8.3225 -8.2087 -8.2087 -8.1267 -8.1267 -8.0571 -8.0571 -8.0291 -8.0291 -7.7473 -7.7473 -7.6842 -7.6842 -7.6109 -7.6109 -7.5908 -7.5908 0.5353 0.5353 0.5897 0.5897 3.5491 3.5491 3.6045 3.6045 3.8666 3.8666 3.9076 3.9076 4.0927 4.0927 4.2325 4.2325 4.7351 4.7351 4.8693 4.8693 5.3937 5.3937 5.5017 5.5017 5.7376 5.7376 5.7997 5.7997 5.9285 5.9285 5.9583 5.9583 6.0304 6.0304 6.1244 6.1244 6.2041 6.2041 6.3962 6.3962 6.4396 6.4396 6.5142 6.5142 6.7997 6.7997 6.8679 6.8679 6.9348 6.9348 6.9583 6.9583 7.0610 7.0610 7.1241 7.1241 7.2128 7.2128 7.2456 7.2456 7.3274 7.3274 7.4022 7.4022 7.4253 7.4253 7.4955 7.4955 7.6671 7.6671 7.7041 7.7041 12.0816 12.0816 12.2304 12.2304 13.2754 13.2754 13.3523 13.3523 13.4128 13.4128 13.4635 13.4635 13.6097 13.6097 13.7836 13.7836 14.8329 14.8329 14.8716 14.8716 15.0224 15.0224 15.0679 15.0679 15.3023 15.3024 15.3619 15.3620 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4083-0.5244 ( 10115 PWs) bands (ev): -39.0932 -39.0932 -39.0931 -39.0931 -29.7761 -29.7761 -29.7741 -29.7741 -29.7707 -29.7707 -29.7687 -29.7687 -18.1776 -18.1776 -18.1768 -18.1768 -17.6958 -17.6958 -17.6943 -17.6943 -17.6715 -17.6715 -17.6700 -17.6700 -11.3852 -11.3852 -11.3471 -11.3471 -11.2776 -11.2776 -11.2512 -11.2512 -11.0353 -11.0353 -10.9951 -10.9951 -10.9290 -10.9290 -10.9124 -10.9124 -10.8077 -10.8077 -10.7821 -10.7821 -10.7598 -10.7598 -10.7280 -10.7280 -9.2711 -9.2711 -9.2328 -9.2328 -8.4271 -8.4271 -8.3150 -8.3150 -8.2529 -8.2529 -8.2231 -8.2231 -8.1385 -8.1385 -8.1060 -8.1060 -7.6720 -7.6720 -7.6666 -7.6666 -7.5582 -7.5582 -7.5175 -7.5175 0.6208 0.6208 0.6406 0.6406 3.4360 3.4360 3.4886 3.4886 3.7805 3.7805 3.8619 3.8619 4.0534 4.0534 4.1248 4.1248 4.8662 4.8662 4.9940 4.9940 5.3889 5.3889 5.6062 5.6062 5.6743 5.6743 5.7648 5.7648 5.8527 5.8527 5.9920 5.9920 6.0751 6.0751 6.0976 6.0976 6.1796 6.1796 6.3258 6.3258 6.4581 6.4581 6.5600 6.5600 6.6185 6.6185 6.8648 6.8648 6.9371 6.9371 6.9997 6.9997 7.1305 7.1305 7.1815 7.1815 7.2201 7.2201 7.2742 7.2742 7.3716 7.3716 7.4049 7.4049 7.4791 7.4791 7.5459 7.5459 7.6591 7.6591 7.7531 7.7531 12.2711 12.2711 12.4122 12.4122 13.2269 13.2269 13.3219 13.3219 13.3503 13.3503 13.4363 13.4363 13.6356 13.6356 13.7006 13.7006 14.7782 14.7782 14.8871 14.8871 15.0085 15.0085 15.0914 15.0914 15.1682 15.1682 15.3052 15.3054 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 10092 PWs) bands (ev): -39.0932 -39.0932 -39.0932 -39.0932 -29.7752 -29.7752 -29.7752 -29.7752 -29.7697 -29.7697 -29.7697 -29.7697 -18.1769 -18.1769 -18.1769 -18.1769 -17.6940 -17.6940 -17.6940 -17.6940 -17.6712 -17.6712 -17.6712 -17.6712 -11.3042 -11.3042 -11.3042 -11.3042 -11.2382 -11.2382 -11.2382 -11.2382 -10.9776 -10.9776 -10.9776 -10.9776 -10.9201 -10.9201 -10.9201 -10.9201 -10.8408 -10.8408 -10.8408 -10.8408 -10.7897 -10.7897 -10.7897 -10.7897 -9.3240 -9.3240 -9.3240 -9.3240 -8.3847 -8.3847 -8.3847 -8.3847 -8.3082 -8.3082 -8.3082 -8.3082 -8.0894 -8.0894 -8.0894 -8.0894 -7.6505 -7.6505 -7.6505 -7.6505 -7.4862 -7.4862 -7.4862 -7.4862 0.7030 0.7030 0.7030 0.7030 3.4300 3.4300 3.4300 3.4300 3.6809 3.6809 3.6809 3.6809 4.1094 4.1094 4.1094 4.1094 5.1524 5.1524 5.1524 5.1524 5.3006 5.3006 5.3006 5.3006 5.7263 5.7263 5.7263 5.7263 5.8800 5.8800 5.8800 5.8800 6.0217 6.0217 6.0217 6.0217 6.3504 6.3504 6.3504 6.3504 6.6401 6.6401 6.6401 6.6401 6.8590 6.8590 6.8590 6.8590 7.0417 7.0417 7.0417 7.0417 7.1002 7.1002 7.1002 7.1002 7.2168 7.2168 7.2168 7.2168 7.3669 7.3669 7.3669 7.3669 7.4386 7.4386 7.4386 7.4386 7.7066 7.7066 7.7066 7.7066 12.6250 12.6250 12.6250 12.6250 13.2978 13.2978 13.2978 13.2978 13.4066 13.4066 13.4066 13.4066 13.5581 13.5581 13.5581 13.5581 14.5889 14.5889 14.5889 14.5889 15.1312 15.1312 15.1312 15.1312 15.1900 15.1900 15.1900 15.1901 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2384 ( 10100 PWs) bands (ev): -39.0932 -39.0932 -39.0932 -39.0932 -29.7738 -29.7738 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7.4698 7.4720 7.4720 7.5370 7.5370 7.5418 7.5418 7.7519 7.7519 7.7557 7.7557 12.9693 12.9693 12.9745 12.9745 13.2069 13.2069 13.2157 13.2157 13.3799 13.3799 13.3876 13.3876 13.4440 13.4440 13.4469 13.4469 14.5986 14.5986 14.6157 14.6157 14.9817 14.9817 15.0128 15.0128 15.1279 15.1279 15.1377 15.1377 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 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5.7749 5.7749 5.7757 5.7757 5.9450 5.9450 5.9467 5.9467 6.0522 6.0522 6.0564 6.0564 6.1941 6.1941 6.1950 6.1950 6.4530 6.4530 6.4548 6.4548 6.9080 6.9080 6.9163 6.9163 6.9686 6.9686 6.9692 6.9692 7.0546 7.0546 7.0650 7.0650 7.1463 7.1463 7.1485 7.1485 7.4040 7.4040 7.4118 7.4118 7.4889 7.4889 7.4931 7.4931 7.6433 7.6433 7.6447 7.6447 12.3337 12.3337 12.3369 12.3369 13.3103 13.3103 13.3123 13.3123 13.4568 13.4568 13.4625 13.4625 13.6496 13.6496 13.6575 13.6575 14.8499 14.8499 14.8548 14.8548 15.1243 15.1243 15.1329 15.1329 15.2023 15.2023 15.2185 15.2186 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 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13.2412 13.2412 13.2426 13.2426 13.3260 13.3260 13.3290 13.3290 13.6445 13.6445 13.6455 13.6455 14.8310 14.8310 14.8439 14.8439 14.9787 14.9787 15.0007 15.0007 15.1926 15.1926 15.1934 15.1935 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4083-0.0475 ( 10104 PWs) bands (ev): -39.0931 -39.0931 -39.0931 -39.0931 -29.7751 -29.7751 -29.7751 -29.7751 -29.7696 -29.7696 -29.7696 -29.7696 -18.1779 -18.1779 -18.1769 -18.1769 -17.6960 -17.6960 -17.6940 -17.6940 -17.6717 -17.6717 -17.6709 -17.6709 -11.4362 -11.4362 -11.4292 -11.4292 -11.2840 -11.2840 -11.2709 -11.2709 -11.0107 -11.0107 -10.9872 -10.9872 -10.9435 -10.9435 -10.9268 -10.9268 -10.7514 -10.7514 -10.7415 -10.7415 -10.7305 -10.7305 -10.7211 -10.7211 -9.2422 -9.2422 -9.2401 -9.2401 -8.3723 -8.3723 -8.3646 -8.3646 -8.0791 -8.0791 -8.0744 -8.0744 -7.9773 -7.9773 -7.9743 -7.9743 -7.8082 -7.8082 -7.8044 -7.8044 -7.7173 -7.7173 -7.7157 -7.7157 0.5041 0.5041 0.5050 0.5050 3.8520 3.8520 3.8554 3.8554 4.0252 4.0252 4.0745 4.0745 4.2791 4.2791 4.3282 4.3282 4.6053 4.6053 4.6092 4.6092 5.3983 5.3983 5.4022 5.4022 5.7704 5.7704 5.7740 5.7740 5.9280 5.9280 5.9313 5.9313 6.1332 6.1332 6.1365 6.1365 6.3226 6.3226 6.3250 6.3250 6.5200 6.5200 6.5222 6.5222 6.6384 6.6384 6.6392 6.6392 6.7761 6.7761 6.7764 6.7764 6.9948 6.9948 7.0007 7.0007 7.1340 7.1340 7.1402 7.1402 7.2966 7.2966 7.3061 7.3061 7.3887 7.3887 7.3980 7.3980 7.6910 7.6910 7.6911 7.6911 11.8712 11.8712 11.8724 11.8724 13.3716 13.3716 13.3749 13.3749 13.5782 13.5782 13.5903 13.5903 13.7527 13.7527 13.7586 13.7586 14.9191 14.9191 14.9244 14.9244 15.1589 15.1589 15.1656 15.1656 15.3952 15.3956 15.4024 15.4029 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4083-0.5244 ( 10100 PWs) bands (ev): -39.0931 -39.0931 -39.0931 -39.0931 -29.7742 -29.7742 -29.7742 -29.7742 -29.7705 -29.7705 -29.7705 -29.7705 -18.1776 -18.1776 -18.1771 -18.1771 -17.6955 -17.6955 -17.6945 -17.6945 -17.6715 -17.6715 -17.6711 -17.6711 -11.4152 -11.4152 -11.4090 -11.4090 -11.2876 -11.2876 -11.2784 -11.2784 -11.0087 -11.0087 -10.9953 -10.9953 -10.9458 -10.9458 -10.9378 -10.9378 -10.7541 -10.7541 -10.7472 -10.7472 -10.7352 -10.7352 -10.7298 -10.7298 -9.2185 -9.2185 -9.2147 -9.2147 -8.3560 -8.3560 -8.3480 -8.3480 -8.1504 -8.1504 -8.1382 -8.1382 -8.0816 -8.0816 -8.0780 -8.0780 -7.7628 -7.7628 -7.7614 -7.7614 -7.6241 -7.6241 -7.6227 -7.6227 0.5714 0.5714 0.5715 0.5715 3.6515 3.6515 3.6654 3.6654 3.9435 3.9435 3.9867 3.9867 4.2996 4.2996 4.3286 4.3286 4.7619 4.7619 4.7648 4.7648 5.3958 5.3958 5.4016 5.4016 5.6676 5.6676 5.6696 5.6696 5.9928 5.9928 5.9965 5.9965 6.0561 6.0561 6.0565 6.0565 6.2946 6.2946 6.2968 6.2968 6.6175 6.6175 6.6210 6.6210 6.6434 6.6434 6.6445 6.6445 6.7950 6.7950 6.7983 6.7983 7.0966 7.0966 7.0966 7.0966 7.1931 7.1931 7.1964 7.1964 7.2098 7.2098 7.2136 7.2136 7.4073 7.4073 7.4105 7.4105 7.6866 7.6866 7.6871 7.6871 12.0516 12.0516 12.0535 12.0535 13.3421 13.3421 13.3460 13.3460 13.5179 13.5179 13.5266 13.5266 13.7373 13.7373 13.7415 13.7415 14.9328 14.9328 14.9333 14.9333 15.1357 15.1357 15.1391 15.1391 15.3591 15.3591 15.3716 15.3717 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.6113 ev ! total energy = -927.00213237 Ry Harris-Foulkes estimate = -927.00213236 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -228.62850122 Ry hartree contribution = 195.35649993 Ry xc contribution = -199.44940497 Ry ewald contribution = -694.28072612 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 26 iterations Writing output data file Ca2ScSbO6.save init_run : 7.64s CPU 7.81s WALL ( 1 calls) electrons : 630.30s CPU 635.86s WALL ( 1 calls) Called by init_run: wfcinit : 6.88s CPU 6.95s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 554.86s CPU 559.60s WALL ( 26 calls) sum_band : 69.40s CPU 70.13s WALL ( 26 calls) v_of_rho : 0.24s CPU 0.25s WALL ( 27 calls) v_h : 0.01s CPU 0.02s WALL ( 27 calls) v_xc : 0.24s CPU 0.23s WALL ( 27 calls) newd : 5.62s CPU 5.65s WALL ( 27 calls) mix_rho : 0.18s CPU 0.19s WALL ( 26 calls) Called by c_bands: init_us_2 : 0.58s CPU 0.65s WALL ( 1272 calls) cegterg : 544.86s CPU 549.14s WALL ( 624 calls) Called by sum_band: sum_band:bec : 7.56s CPU 7.54s WALL ( 624 calls) addusdens : 4.38s CPU 4.39s WALL ( 26 calls) Called by *egterg: h_psi : 304.91s CPU 308.77s WALL ( 3040 calls) s_psi : 34.97s CPU 35.12s WALL ( 3040 calls) g_psi : 0.36s CPU 0.35s WALL ( 2392 calls) cdiaghg : 157.73s CPU 158.03s WALL ( 3016 calls) cegterg:over : 22.32s CPU 22.20s WALL ( 2392 calls) cegterg:upda : 14.49s CPU 14.53s WALL ( 2392 calls) cegterg:last : 5.39s CPU 5.35s WALL ( 626 calls) cdiaghg:chol : 8.15s CPU 8.21s WALL ( 3016 calls) cdiaghg:inve : 6.72s CPU 6.61s WALL ( 3016 calls) cdiaghg:para : 12.90s CPU 12.93s WALL ( 6032 calls) Called by h_psi: h_psi:vloc : 246.79s CPU 250.73s WALL ( 3040 calls) h_psi:vnl : 57.52s CPU 57.43s WALL ( 3040 calls) add_vuspsi : 29.40s CPU 29.27s WALL ( 3040 calls) General routines calbec : 38.12s CPU 38.22s WALL ( 3664 calls) fft : 0.57s CPU 0.58s WALL ( 821 calls) ffts : 0.10s CPU 0.08s WALL ( 212 calls) fftw : 278.43s CPU 282.60s WALL ( 1411884 calls) interpolate : 0.25s CPU 0.24s WALL ( 212 calls) Parallel routines fft_scatter : 166.21s CPU 167.98s WALL ( 1412917 calls) PWSCF : 10m49.53s CPU 11m 1.26s WALL This run was terminated on: 4:40: 0 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=