Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 16: 2:16 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 33 19 5 2146 940 141 Max 34 20 6 2159 965 153 Sum 2443 1413 401 155009 68559 10545 bravais-lattice index = 14 lattice parameter (alat) = 11.1267 a.u. unit-cell volume = 1573.9341 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 5 number of electrons = 122.00 number of Kohn-Sham states= 146 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.126707 celldm(2)= 0.763077 celldm(3)= 1.503736 celldm(4)= 0.092197 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 0.763077 0.000000 ) a(3) = ( 0.000000 0.138640 1.497332 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.310483 -0.121339 ) b(3) = ( 0.000000 0.000000 0.667855 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 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. # 5 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) H 1.00 1.00790 H( 1.00) Cu 11.00 63.54600 Cu( 1.00) O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 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 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 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 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.2226182), wk = 0.0277778 k( 3) = ( 0.0000000 0.2184138 -0.0202232), wk = 0.0277778 k( 4) = ( 0.0000000 0.2184138 0.2023950), wk = 0.0277778 k( 5) = ( 0.0000000 0.2184138 -0.2428414), wk = 0.0277778 k( 6) = ( 0.0000000 0.4368277 -0.0404464), wk = 0.0277778 k( 7) = ( 0.0000000 0.4368277 0.1821718), wk = 0.0277778 k( 8) = ( 0.0000000 0.4368277 -0.2630646), wk = 0.0277778 k( 9) = ( 0.0000000 -0.6552415 0.0606696), wk = 0.0138889 k( 10) = ( 0.0000000 -0.6552415 0.2832878), wk = 0.0277778 k( 11) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0277778 k( 12) = ( 0.2500000 -0.0000000 0.2226182), wk = 0.0555556 k( 13) = ( 0.2500000 0.2184138 -0.0202232), wk = 0.0555556 k( 14) = ( 0.2500000 0.2184138 0.2023950), wk = 0.0555556 k( 15) = ( 0.2500000 0.2184138 -0.2428414), wk = 0.0555556 k( 16) = ( 0.2500000 0.4368277 -0.0404464), wk = 0.0555556 k( 17) = ( 0.2500000 0.4368277 0.1821718), wk = 0.0555556 k( 18) = ( 0.2500000 0.4368277 -0.2630646), wk = 0.0555556 k( 19) = ( 0.2500000 -0.6552415 0.0606696), wk = 0.0277778 k( 20) = ( 0.2500000 -0.6552415 0.2832878), wk = 0.0555556 k( 21) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 22) = ( -0.5000000 0.0000000 0.2226182), wk = 0.0277778 k( 23) = ( -0.5000000 0.2184138 -0.0202232), wk = 0.0277778 k( 24) = ( -0.5000000 0.2184138 0.2023950), wk = 0.0277778 k( 25) = ( -0.5000000 0.2184138 -0.2428414), wk = 0.0277778 k( 26) = ( -0.5000000 0.4368277 -0.0404464), wk = 0.0277778 k( 27) = ( -0.5000000 0.4368277 0.1821718), wk = 0.0277778 k( 28) = ( -0.5000000 0.4368277 -0.2630646), wk = 0.0277778 k( 29) = ( -0.5000000 -0.6552415 0.0606696), wk = 0.0138889 k( 30) = ( -0.5000000 -0.6552415 0.2832878), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 6) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 13) = ( 0.2500000 0.1666667 -0.0000000), wk = 0.0555556 k( 14) = ( 0.2500000 0.1666667 0.3333333), wk = 0.0555556 k( 15) = ( 0.2500000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 18) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 19) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0555556 k( 21) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0138889 k( 22) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0277778 k( 23) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0277778 k( 24) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0277778 k( 25) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0277778 k( 26) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0277778 k( 27) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0277778 k( 28) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0277778 k( 29) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 Dense grid: 155009 G-vectors FFT dimensions: ( 64, 50, 96) Smooth grid: 68559 G-vectors FFT dimensions: ( 50, 40, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 260, 146) NL pseudopotentials 0.69 Mb ( 130, 348) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2148) G-vector shells 0.01 Mb ( 1948) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.32 Mb ( 260, 584) Each subspace H/S matrix 0.14 Mb ( 97, 97) Each matrix 1.55 Mb ( 348, 2, 146) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 121.99548, renormalised to 122.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 11.2 secs per-process dynamical memory: 81.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 31.2 secs total energy = -844.46971454 Ry Harris-Foulkes estimate = -847.55377114 Ry estimated scf accuracy < 4.11199074 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-03, avg # of iterations = 4.7 total cpu time spent up to now is 59.1 secs total energy = -844.64665700 Ry Harris-Foulkes estimate = -848.35426877 Ry estimated scf accuracy < 8.85170848 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-03, avg # of iterations = 4.9 negative rho (up, down): 3.672E-05 0.000E+00 total cpu time spent up to now is 88.8 secs total energy = -812.34001862 Ry Harris-Foulkes estimate = -892.74562452 Ry estimated scf accuracy < 54518.96251290 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-03, avg # of iterations = 9.3 total cpu time spent up to now is 112.8 secs total energy = -845.59496770 Ry Harris-Foulkes estimate = -846.62886658 Ry estimated scf accuracy < 5.96252076 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-03, avg # of iterations = 3.8 total cpu time spent up to now is 129.1 secs total energy = -846.44018443 Ry Harris-Foulkes estimate = -846.44522278 Ry estimated scf accuracy < 0.28895313 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 6.9 total cpu time spent up to now is 157.3 secs total energy = -846.48721939 Ry Harris-Foulkes estimate = -846.50702524 Ry estimated scf accuracy < 0.22303384 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 3.8 total cpu time spent up to now is 176.9 secs total energy = -846.30426874 Ry Harris-Foulkes estimate = -846.62420869 Ry estimated scf accuracy < 24.92769491 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 3.1 total cpu time spent up to now is 195.7 secs total energy = -846.49528755 Ry Harris-Foulkes estimate = -846.50370835 Ry estimated scf accuracy < 0.19184789 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 1.0 total cpu time spent up to now is 209.0 secs total energy = -846.49692051 Ry Harris-Foulkes estimate = -846.49876895 Ry estimated scf accuracy < 0.13655848 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 1.0 total cpu time spent up to now is 222.8 secs total energy = -846.49702665 Ry Harris-Foulkes estimate = -846.49765570 Ry estimated scf accuracy < 0.11494433 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-05, avg # of iterations = 1.0 total cpu time spent up to now is 236.2 secs total energy = -846.49687530 Ry Harris-Foulkes estimate = -846.49729653 Ry estimated scf accuracy < 0.10454619 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-05, avg # of iterations = 1.0 total cpu time spent up to now is 249.6 secs total energy = -846.49392903 Ry Harris-Foulkes estimate = -846.49702314 Ry estimated scf accuracy < 0.08740677 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-05, avg # of iterations = 2.6 total cpu time spent up to now is 264.9 secs total energy = -846.49375491 Ry Harris-Foulkes estimate = -846.49918284 Ry estimated scf accuracy < 0.05614733 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-05, avg # of iterations = 1.2 total cpu time spent up to now is 278.4 secs total energy = -846.49445654 Ry Harris-Foulkes estimate = -846.49751847 Ry estimated scf accuracy < 0.10946500 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-05, avg # of iterations = 2.0 total cpu time spent up to now is 292.9 secs total energy = -846.49605677 Ry Harris-Foulkes estimate = -846.49606626 Ry estimated scf accuracy < 0.00011041 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-08, avg # of iterations = 6.6 total cpu time spent up to now is 329.1 secs total energy = -846.49616814 Ry Harris-Foulkes estimate = -846.49618401 Ry estimated scf accuracy < 0.00009361 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-08, avg # of iterations = 1.8 total cpu time spent up to now is 343.3 secs total energy = -846.49616851 Ry Harris-Foulkes estimate = -846.49617032 Ry estimated scf accuracy < 0.00009485 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.67E-08, avg # of iterations = 2.0 total cpu time spent up to now is 357.7 secs total energy = -846.49615913 Ry Harris-Foulkes estimate = -846.49617022 Ry estimated scf accuracy < 0.00006612 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-08, avg # of iterations = 1.1 total cpu time spent up to now is 371.2 secs total energy = -846.49615360 Ry Harris-Foulkes estimate = -846.49616138 Ry estimated scf accuracy < 0.00001493 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 4.0 total cpu time spent up to now is 396.1 secs total energy = -846.49616111 Ry Harris-Foulkes estimate = -846.49616432 Ry estimated scf accuracy < 0.00000796 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-09, avg # of iterations = 3.0 total cpu time spent up to now is 411.9 secs total energy = -846.49616151 Ry Harris-Foulkes estimate = -846.49616173 Ry estimated scf accuracy < 0.00000158 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 4.0 total cpu time spent up to now is 434.1 secs total energy = -846.49616200 Ry Harris-Foulkes estimate = -846.49616205 Ry estimated scf accuracy < 0.00000010 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-11, avg # of iterations = 4.0 total cpu time spent up to now is 457.8 secs total energy = -846.49616203 Ry Harris-Foulkes estimate = -846.49616205 Ry estimated scf accuracy < 0.00000011 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-11, avg # of iterations = 1.7 total cpu time spent up to now is 471.8 secs total energy = -846.49616202 Ry Harris-Foulkes estimate = -846.49616204 Ry estimated scf accuracy < 0.00000004 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-11, avg # of iterations = 3.0 total cpu time spent up to now is 491.4 secs total energy = -846.49616203 Ry Harris-Foulkes estimate = -846.49616203 Ry estimated scf accuracy < 0.00000004 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-11, avg # of iterations = 1.9 total cpu time spent up to now is 505.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8563 PWs) bands (ev): -18.4987 -18.4987 -18.4599 -18.4599 -15.0672 -15.0672 -14.8909 -14.8909 -14.2350 -14.2350 -14.2317 -14.2317 -14.1958 -14.1958 -14.1815 -14.1815 -14.0446 -14.0446 -14.0352 -14.0352 -5.6486 -5.6486 -5.6291 -5.6291 -5.6032 -5.6032 -5.5820 -5.5820 -4.5193 -4.5193 -3.9613 -3.9613 -3.5076 -3.5076 -3.4808 -3.4808 -3.4511 -3.4511 -3.4209 -3.4209 -3.4094 -3.4094 -3.3832 -3.3832 -2.6019 -2.6019 -2.1257 -2.1257 -1.6302 -1.6302 -1.4741 -1.4741 -1.0755 -1.0755 -1.0607 -1.0607 -1.0576 -1.0576 -1.0285 -1.0285 -0.4944 -0.4944 0.0086 0.0086 0.7719 0.7719 0.9523 0.9523 1.1097 1.1097 1.1905 1.1905 1.6134 1.6134 1.7553 1.7553 1.7992 1.7992 1.8134 1.8134 2.0736 2.0736 2.2357 2.2357 2.3978 2.3978 2.6138 2.6138 2.6373 2.6373 3.2248 3.2248 3.3618 3.3618 3.5278 3.5278 3.6875 3.6875 3.7452 3.7452 3.8079 3.8079 3.9733 3.9733 4.1745 4.1745 4.2294 4.2294 4.3458 4.3458 4.3789 4.3789 4.6271 4.6271 4.7812 4.7812 5.0406 5.0406 5.4122 5.4122 5.7097 5.7097 6.2118 6.2118 8.7774 8.7774 10.1542 10.1542 10.1597 10.1597 11.2536 11.2536 11.3871 11.3871 11.8011 11.8011 12.3116 12.3116 12.6438 12.6438 13.6604 13.6604 13.8082 13.8082 13.8752 13.8752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2226 ( 8557 PWs) bands (ev): -18.4969 -18.4969 -18.4616 -18.4616 -15.0678 -15.0678 -14.8910 -14.8910 -14.2388 -14.2388 -14.2269 -14.2269 -14.1955 -14.1955 -14.1816 -14.1816 -14.0460 -14.0460 -14.0340 -14.0340 -5.6475 -5.6475 -5.6322 -5.6322 -5.6008 -5.6008 -5.5835 -5.5835 -4.4805 -4.4805 -4.0156 -4.0156 -3.5061 -3.5061 -3.4812 -3.4812 -3.4529 -3.4529 -3.4179 -3.4179 -3.4103 -3.4103 -3.3857 -3.3857 -2.5827 -2.5827 -2.1849 -2.1849 -1.5940 -1.5940 -1.4582 -1.4582 -1.1449 -1.1449 -1.0706 -1.0706 -1.0528 -1.0528 -0.9812 -0.9812 -0.4967 -0.4967 0.3148 0.3148 0.7866 0.7866 0.9547 0.9547 1.0337 1.0337 1.1631 1.1631 1.3269 1.3269 1.6233 1.6233 1.8330 1.8330 1.8761 1.8761 1.9902 1.9902 2.0418 2.0418 2.4539 2.4539 2.5819 2.5819 2.9405 2.9405 3.3672 3.3672 3.4056 3.4056 3.5909 3.5909 3.7095 3.7095 3.7438 3.7438 3.8243 3.8243 3.9715 3.9715 4.0615 4.0615 4.1834 4.1834 4.2085 4.2085 4.3492 4.3492 4.6056 4.6056 4.9608 4.9608 5.0509 5.0509 5.4107 5.4107 5.7516 5.7516 6.2115 6.2115 8.7819 8.7819 9.6654 9.6654 10.4124 10.4124 10.9517 10.9517 11.5555 11.5555 12.2358 12.2358 12.4914 12.4914 12.7998 12.7998 13.3945 13.3945 13.4965 13.4965 13.7763 13.7763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.9955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2184-0.0202 ( 8560 PWs) bands (ev): -18.4864 -18.4864 -18.4516 -18.4516 -15.0611 -15.0611 -14.8866 -14.8866 -14.2486 -14.2486 -14.2370 -14.2370 -14.1930 -14.1930 -14.1801 -14.1801 -14.0658 -14.0658 -14.0512 -14.0512 -5.6466 -5.6466 -5.6264 -5.6264 -5.6032 -5.6032 -5.5843 -5.5843 -4.4587 -4.4587 -3.9766 -3.9766 -3.5083 -3.5083 -3.4880 -3.4880 -3.4495 -3.4495 -3.4298 -3.4298 -3.4096 -3.4096 -3.3826 -3.3826 -2.7478 -2.7478 -1.9776 -1.9776 -1.6201 -1.6201 -1.4789 -1.4789 -1.2744 -1.2744 -1.1383 -1.1383 -1.1111 -1.1111 -1.0257 -1.0257 -0.2828 -0.2828 0.1850 0.1850 0.7608 0.7608 0.9551 0.9551 1.0094 1.0094 1.1963 1.1963 1.6062 1.6062 1.7947 1.7947 1.8146 1.8146 1.9345 1.9345 1.9503 1.9503 2.0113 2.0113 2.4347 2.4347 2.5521 2.5521 2.9791 2.9791 3.1943 3.1943 3.4346 3.4346 3.6308 3.6308 3.6463 3.6463 3.7684 3.7684 3.8462 3.8462 3.9880 3.9880 4.1805 4.1805 4.2238 4.2238 4.2419 4.2419 4.3750 4.3750 4.6640 4.6640 4.7858 4.7858 5.0787 5.0787 5.3829 5.3829 5.6990 5.6990 6.1996 6.1996 8.7570 8.7570 9.6033 9.6033 10.3253 10.3253 10.9721 10.9721 11.3221 11.3221 11.8543 11.8543 12.2738 12.2738 12.7867 12.7867 13.6630 13.6630 13.7279 13.7279 13.7990 13.7990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2184 0.2024 ( 8560 PWs) bands (ev): -18.4850 -18.4850 -18.4530 -18.4530 -15.0615 -15.0615 -14.8867 -14.8867 -14.2518 -14.2518 -14.2326 -14.2326 -14.1927 -14.1927 -14.1803 -14.1803 -14.0679 -14.0679 -14.0497 -14.0497 -5.6466 -5.6466 -5.6284 -5.6284 -5.6035 -5.6035 -5.5849 -5.5849 -4.4440 -4.4440 -3.9879 -3.9879 -3.5067 -3.5067 -3.4892 -3.4892 -3.4448 -3.4448 -3.4324 -3.4324 -3.4074 -3.4074 -3.3805 -3.3805 -2.7737 -2.7737 -1.9824 -1.9824 -1.6083 -1.6083 -1.4597 -1.4597 -1.2708 -1.2708 -1.1840 -1.1840 -1.1168 -1.1168 -1.0078 -1.0078 -0.2818 -0.2818 0.4057 0.4057 0.7703 0.7703 0.8846 0.8846 0.9547 0.9547 1.2322 1.2322 1.3571 1.3571 1.7337 1.7337 1.7521 1.7521 1.9285 1.9285 2.0071 2.0071 2.2362 2.2362 2.3448 2.3448 2.5407 2.5407 2.9617 2.9617 3.3064 3.3064 3.4356 3.4356 3.6066 3.6066 3.6511 3.6511 3.7503 3.7503 3.8542 3.8542 3.9889 3.9889 4.1383 4.1383 4.2096 4.2096 4.2159 4.2159 4.3857 4.3857 4.6607 4.6607 4.8750 4.8750 5.0960 5.0960 5.3681 5.3681 5.7556 5.7556 6.2015 6.2015 8.7711 8.7711 9.6716 9.6716 10.2427 10.2427 10.4887 10.4887 11.3807 11.3807 12.0774 12.0774 12.5681 12.5681 12.7943 12.7943 13.4048 13.4048 13.7314 13.7314 13.9666 13.9666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2184-0.2428 ( 8572 PWs) bands (ev): -18.4846 -18.4846 -18.4534 -18.4534 -15.0616 -15.0616 -14.8866 -14.8866 -14.2513 -14.2513 -14.2334 -14.2334 -14.1929 -14.1929 -14.1802 -14.1802 -14.0659 -14.0659 -14.0514 -14.0514 -5.6455 -5.6455 -5.6290 -5.6290 -5.6010 -5.6010 -5.5851 -5.5851 -4.4193 -4.4193 -4.0260 -4.0260 -3.5062 -3.5062 -3.4832 -3.4832 -3.4532 -3.4532 -3.4210 -3.4210 -3.4136 -3.4136 -3.3921 -3.3921 -2.7457 -2.7457 -2.0346 -2.0346 -1.5782 -1.5782 -1.4587 -1.4587 -1.2680 -1.2680 -1.1537 -1.1537 -1.1163 -1.1163 -1.0015 -1.0015 -0.2829 -0.2829 0.3180 0.3180 0.7756 0.7756 0.9576 0.9576 0.9716 0.9716 1.1797 1.1797 1.3591 1.3591 1.6603 1.6603 1.6844 1.6844 2.0199 2.0199 2.0822 2.0822 2.2207 2.2207 2.3941 2.3941 2.5127 2.5127 2.9797 2.9797 3.4114 3.4114 3.4283 3.4283 3.6340 3.6340 3.6537 3.6537 3.7653 3.7653 3.8298 3.8298 3.9292 3.9292 3.9924 3.9924 4.1952 4.1952 4.2487 4.2487 4.3780 4.3780 4.6322 4.6322 4.9478 4.9478 5.1088 5.1088 5.3702 5.3702 5.7441 5.7441 6.1989 6.1989 8.7475 8.7475 9.5400 9.5400 10.2246 10.2246 10.7631 10.7631 11.3149 11.3149 12.1306 12.1306 12.5044 12.5044 12.9494 12.9494 13.2842 13.2842 13.5227 13.5227 13.9029 13.9029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4368-0.0404 ( 8553 PWs) bands (ev): -18.4611 -18.4611 -18.4351 -18.4351 -15.0480 -15.0480 -14.8791 -14.8791 -14.2815 -14.2815 -14.2500 -14.2500 -14.1872 -14.1872 -14.1774 -14.1774 -14.0965 -14.0965 -14.0862 -14.0862 -5.6428 -5.6428 -5.6214 -5.6214 -5.6031 -5.6031 -5.5893 -5.5893 -4.3211 -4.3211 -4.0251 -4.0251 -3.5234 -3.5234 -3.4952 -3.4952 -3.4662 -3.4662 -3.4298 -3.4298 -3.4198 -3.4198 -3.3863 -3.3863 -2.8980 -2.8980 -1.8163 -1.8163 -1.6147 -1.6147 -1.5318 -1.5318 -1.4926 -1.4926 -1.2222 -1.2222 -1.1784 -1.1784 -0.9600 -0.9600 0.0192 0.0192 0.3491 0.3491 0.7251 0.7251 0.7294 0.7294 0.9557 0.9557 1.1868 1.1868 1.6278 1.6278 1.7584 1.7584 1.9173 1.9173 1.9340 1.9340 2.1080 2.1080 2.1309 2.1309 2.4428 2.4428 2.5324 2.5324 2.9765 2.9765 3.2955 3.2955 3.3469 3.3469 3.6473 3.6473 3.7012 3.7012 3.8858 3.8858 3.9081 3.9081 4.0087 4.0087 4.1645 4.1645 4.2242 4.2242 4.2793 4.2793 4.3881 4.3881 4.6602 4.6602 4.7091 4.7091 5.1750 5.1750 5.3668 5.3668 5.7069 5.7069 6.1509 6.1509 8.6270 8.6270 9.0133 9.0133 9.9017 9.9017 11.0834 11.0834 11.3026 11.3026 12.1326 12.1326 12.2714 12.2714 13.0174 13.0174 13.3419 13.3419 13.6445 13.6445 13.9848 13.9848 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4368 0.1822 ( 8562 PWs) bands (ev): -18.4600 -18.4600 -18.4362 -18.4362 -15.0480 -15.0480 -14.8792 -14.8792 -14.2833 -14.2833 -14.2470 -14.2470 -14.1869 -14.1869 -14.1778 -14.1778 -14.0998 -14.0998 -14.0842 -14.0842 -5.6431 -5.6431 -5.6222 -5.6222 -5.6057 -5.6057 -5.5893 -5.5893 -4.3275 -4.3275 -4.0156 -4.0156 -3.5257 -3.5257 -3.4965 -3.4965 -3.4468 -3.4468 -3.4345 -3.4345 -3.4177 -3.4177 -3.3562 -3.3562 -2.9387 -2.9387 -1.8213 -1.8213 -1.5967 -1.5967 -1.5266 -1.5266 -1.4701 -1.4701 -1.2308 -1.2308 -1.2075 -1.2075 -0.9835 -0.9835 0.0185 0.0185 0.2806 0.2806 0.7338 0.7338 0.8053 0.8053 0.9487 0.9487 1.2855 1.2855 1.4537 1.4537 1.7795 1.7795 1.9409 1.9409 2.0049 2.0049 2.0950 2.0950 2.1338 2.1338 2.4587 2.4587 2.5461 2.5461 3.0226 3.0226 3.2559 3.2559 3.3266 3.3266 3.6415 3.6415 3.6684 3.6684 3.8482 3.8482 3.9042 3.9042 4.0049 4.0049 4.1244 4.1244 4.1967 4.1967 4.3048 4.3048 4.3947 4.3947 4.6469 4.6469 4.7709 4.7709 5.1972 5.1972 5.3480 5.3480 5.7635 5.7635 6.1692 6.1692 8.6626 8.6626 9.0093 9.0093 9.8466 9.8466 10.9422 10.9422 11.1762 11.1762 12.0102 12.0102 12.6560 12.6560 12.8776 12.8776 13.4393 13.4393 13.8146 13.8146 13.8955 13.8955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9892 0.9892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4368-0.2631 ( 8557 PWs) bands (ev): -18.4595 -18.4595 -18.4367 -18.4367 -15.0481 -15.0481 -14.8790 -14.8790 -14.2832 -14.2832 -14.2474 -14.2474 -14.1870 -14.1870 -14.1776 -14.1776 -14.0974 -14.0974 -14.0863 -14.0863 -5.6424 -5.6424 -5.6228 -5.6228 -5.6037 -5.6037 -5.5888 -5.5888 -4.3057 -4.3057 -4.0368 -4.0368 -3.5160 -3.5160 -3.4937 -3.4937 -3.4615 -3.4615 -3.4315 -3.4315 -3.4152 -3.4152 -3.3868 -3.3868 -2.9206 -2.9206 -1.8605 -1.8605 -1.5728 -1.5728 -1.5231 -1.5231 -1.4671 -1.4671 -1.2328 -1.2328 -1.0944 -1.0944 -1.0520 -1.0520 0.0207 0.0207 0.1724 0.1724 0.7372 0.7372 0.8523 0.8523 0.9531 0.9531 1.2848 1.2848 1.4941 1.4941 1.6959 1.6959 1.8736 1.8736 2.0967 2.0967 2.1841 2.1841 2.2112 2.2112 2.4276 2.4276 2.5218 2.5218 2.9614 2.9614 3.3135 3.3135 3.4306 3.4306 3.5431 3.5431 3.6685 3.6685 3.6964 3.6964 3.8994 3.8994 4.0083 4.0083 4.1553 4.1553 4.2136 4.2136 4.2999 4.2999 4.3998 4.3998 4.6599 4.6599 4.8228 4.8228 5.1650 5.1650 5.3609 5.3609 5.7612 5.7612 6.1607 6.1607 8.6145 8.6145 9.0539 9.0539 9.7883 9.7883 11.0604 11.0604 11.1760 11.1760 12.0186 12.0186 12.5726 12.5726 13.0183 13.0183 13.2438 13.2438 13.5649 13.5649 13.9603 13.9603 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9909 0.9909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6552 0.0607 ( 8566 PWs) bands (ev): -18.4480 -18.4480 -18.4271 -18.4271 -15.0411 -15.0411 -14.8762 -14.8762 -14.3006 -14.3006 -14.2577 -14.2577 -14.1842 -14.1842 -14.1762 -14.1762 -14.1067 -14.1067 -14.1048 -14.1048 -5.6409 -5.6409 -5.6190 -5.6190 -5.6028 -5.6028 -5.5922 -5.5922 -4.2248 -4.2248 -4.0775 -4.0775 -3.5355 -3.5355 -3.4933 -3.4933 -3.4883 -3.4883 -3.4344 -3.4344 -3.4183 -3.4183 -3.3924 -3.3924 -2.9348 -2.9348 -1.7692 -1.7692 -1.6375 -1.6375 -1.6216 -1.6216 -1.4917 -1.4917 -1.2721 -1.2721 -1.1374 -1.1374 -0.9175 -0.9175 0.1614 0.1614 0.2755 0.2755 0.5839 0.5839 0.7003 0.7003 0.9533 0.9533 1.2133 1.2133 1.7240 1.7240 1.8752 1.8752 1.8973 1.8973 2.0231 2.0231 2.1963 2.1963 2.2474 2.2474 2.3810 2.3810 2.4870 2.4870 2.8241 2.8241 3.1481 3.1481 3.5108 3.5108 3.6696 3.6696 3.7285 3.7285 3.8705 3.8705 3.9063 3.9063 3.9944 3.9944 4.1346 4.1346 4.3472 4.3472 4.3542 4.3542 4.4154 4.4154 4.5901 4.5901 4.6576 4.6576 5.2116 5.2116 5.3877 5.3877 5.7266 5.7266 6.1125 6.1125 8.6422 8.6422 8.6539 8.6539 9.6832 9.6832 11.1866 11.1866 11.3634 11.3634 12.3052 12.3052 12.4051 12.4051 13.0836 13.0836 13.2646 13.2646 13.6699 13.6699 13.7417 13.7417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6552 0.2833 ( 8552 PWs) bands (ev): -18.4467 -18.4467 -18.4283 -18.4283 -15.0409 -15.0409 -14.8762 -14.8762 -14.3018 -14.3018 -14.2554 -14.2554 -14.1838 -14.1838 -14.1766 -14.1766 -14.1106 -14.1106 -14.1022 -14.1022 -5.6410 -5.6410 -5.6191 -5.6191 -5.6058 -5.6058 -5.5918 -5.5918 -4.2250 -4.2250 -4.0828 -4.0828 -3.5425 -3.5425 -3.4971 -3.4971 -3.4517 -3.4517 -3.4301 -3.4301 -3.4224 -3.4224 -3.3593 -3.3593 -2.9752 -2.9752 -1.8034 -1.8034 -1.6255 -1.6255 -1.5439 -1.5439 -1.5123 -1.5123 -1.2815 -1.2815 -1.1134 -1.1134 -0.9979 -0.9979 0.1008 0.1008 0.1594 0.1594 0.7063 0.7063 0.7569 0.7569 0.9453 0.9453 1.2789 1.2789 1.6374 1.6374 1.7676 1.7676 2.0444 2.0444 2.0531 2.0531 2.1524 2.1524 2.2337 2.2337 2.4046 2.4046 2.5502 2.5502 3.0622 3.0622 3.1857 3.1857 3.2067 3.2067 3.6554 3.6554 3.8109 3.8109 3.8475 3.8475 3.8630 3.8630 3.9944 3.9944 4.1330 4.1330 4.2537 4.2537 4.3553 4.3553 4.3614 4.3614 4.5707 4.5707 4.7553 4.7553 5.2043 5.2043 5.3927 5.3927 5.7788 5.7788 6.1402 6.1402 8.5915 8.5915 8.6981 8.6981 9.6324 9.6324 11.1340 11.1340 11.3930 11.3930 12.1849 12.1849 12.5759 12.5759 12.7715 12.7715 13.3497 13.3497 13.5904 13.5904 13.8038 13.8038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9675 0.9675 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8574 PWs) bands (ev): -18.4900 -18.4900 -18.4626 -18.4626 -15.0583 -15.0583 -14.9376 -14.9376 -14.2384 -14.2384 -14.2354 -14.2354 -14.1783 -14.1783 -14.1689 -14.1689 -14.0423 -14.0423 -14.0352 -14.0352 -5.6445 -5.6445 -5.6315 -5.6315 -5.6013 -5.6013 -5.5859 -5.5859 -4.4220 -4.4220 -4.0236 -4.0236 -3.5020 -3.5020 -3.4826 -3.4826 -3.4531 -3.4531 -3.4217 -3.4217 -3.4123 -3.4123 -3.3821 -3.3821 -2.4862 -2.4862 -2.1437 -2.1437 -1.6246 -1.6246 -1.5344 -1.5344 -1.2042 -1.2042 -1.1347 -1.1347 -0.9935 -0.9935 -0.9290 -0.9290 -0.1608 -0.1608 -0.0069 -0.0069 0.6822 0.6822 0.8263 0.8263 0.9041 0.9041 1.1498 1.1498 1.3926 1.3926 1.7113 1.7113 1.9146 1.9146 2.0104 2.0104 2.0397 2.0397 2.1147 2.1147 2.3307 2.3307 2.4281 2.4281 3.0163 3.0163 3.1954 3.1954 3.3893 3.3893 3.4770 3.4770 3.6290 3.6290 3.8103 3.8103 3.9275 3.9275 3.9784 3.9784 4.0892 4.0892 4.1544 4.1544 4.3966 4.3966 4.4573 4.4573 4.6112 4.6112 4.7563 4.7563 5.1003 5.1003 5.3521 5.3521 5.6881 5.6881 6.0333 6.0333 8.7484 8.7484 9.8687 9.8687 10.6923 10.6923 11.2675 11.2675 11.4627 11.4627 11.9160 11.9160 12.7602 12.7602 12.8305 12.8305 13.5909 13.5909 13.8232 13.8232 13.8379 13.8379 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2226 ( 8568 PWs) bands (ev): -18.4888 -18.4888 -18.4638 -18.4638 -15.0591 -15.0591 -14.9380 -14.9380 -14.2397 -14.2397 -14.2323 -14.2323 -14.1780 -14.1780 -14.1693 -14.1693 -14.0433 -14.0433 -14.0345 -14.0345 -5.6442 -5.6442 -5.6331 -5.6331 -5.6000 -5.6000 -5.5863 -5.5863 -4.3956 -4.3956 -4.0602 -4.0602 -3.4984 -3.4984 -3.4791 -3.4791 -3.4556 -3.4556 -3.4254 -3.4254 -3.4093 -3.4093 -3.3800 -3.3800 -2.4779 -2.4779 -2.2078 -2.2078 -1.5859 -1.5859 -1.5172 -1.5172 -1.2039 -1.2039 -1.1440 -1.1440 -1.0211 -1.0211 -0.9252 -0.9252 -0.1665 -0.1665 0.2428 0.2428 0.6410 0.6410 0.8549 0.8549 0.9763 0.9763 1.1623 1.1623 1.3137 1.3137 1.5269 1.5269 1.6833 1.6833 1.7775 1.7775 2.0892 2.0892 2.2292 2.2292 2.3701 2.3701 2.3959 2.3959 3.2195 3.2195 3.2748 3.2748 3.4492 3.4492 3.5195 3.5195 3.6594 3.6594 3.8062 3.8062 3.9124 3.9124 3.9268 3.9268 4.0590 4.0590 4.1437 4.1437 4.3395 4.3395 4.4064 4.4064 4.5898 4.5898 4.8927 4.8927 5.1024 5.1024 5.3527 5.3527 5.7345 5.7345 6.0531 6.0531 8.6121 8.6121 9.7464 9.7464 10.7115 10.7115 11.2003 11.2003 11.5310 11.5310 12.1847 12.1847 12.6052 12.6052 13.0880 13.0880 13.3772 13.3772 13.4908 13.4908 13.8775 13.8775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2184-0.0202 ( 8567 PWs) bands (ev): -18.4785 -18.4785 -18.4539 -18.4539 -15.0491 -15.0491 -14.9289 -14.9289 -14.2528 -14.2528 -14.2413 -14.2413 -14.1785 -14.1785 -14.1716 -14.1716 -14.0625 -14.0625 -14.0516 -14.0516 -5.6436 -5.6436 -5.6293 -5.6293 -5.6015 -5.6015 -5.5868 -5.5868 -4.3700 -4.3700 -4.0250 -4.0250 -3.5014 -3.5014 -3.4870 -3.4870 -3.4549 -3.4549 -3.4277 -3.4277 -3.4040 -3.4040 -3.3794 -3.3794 -2.6170 -2.6170 -2.0652 -2.0652 -1.6303 -1.6303 -1.5354 -1.5354 -1.2942 -1.2942 -1.2394 -1.2394 -1.0072 -1.0072 -0.9615 -0.9615 -0.0669 -0.0669 0.1966 0.1966 0.7211 0.7211 0.8229 0.8229 0.9741 0.9741 1.2097 1.2097 1.4114 1.4114 1.6162 1.6162 1.8587 1.8587 1.8952 1.8952 1.9649 1.9649 2.1232 2.1232 2.3370 2.3370 2.5471 2.5471 3.0739 3.0739 3.1785 3.1785 3.3818 3.3818 3.4890 3.4890 3.7249 3.7249 3.7910 3.7910 3.9177 3.9177 3.9654 3.9654 4.0865 4.0865 4.2037 4.2037 4.4069 4.4069 4.4511 4.4511 4.6537 4.6537 4.7788 4.7788 5.0851 5.0851 5.3460 5.3460 5.7029 5.7029 6.0410 6.0410 8.7731 8.7731 9.6598 9.6598 10.3064 10.3064 11.1391 11.1391 11.4604 11.4604 11.8984 11.8984 12.6176 12.6176 12.9699 12.9699 13.4893 13.4893 13.7734 13.7734 13.9327 13.9327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2184 0.2024 ( 8573 PWs) bands (ev): -18.4776 -18.4776 -18.4548 -18.4548 -15.0496 -15.0496 -14.9292 -14.9292 -14.2556 -14.2556 -14.2379 -14.2379 -14.1778 -14.1778 -14.1715 -14.1715 -14.0639 -14.0639 -14.0507 -14.0507 -5.6436 -5.6436 -5.6304 -5.6304 -5.6022 -5.6022 -5.5873 -5.5873 -4.3614 -4.3614 -4.0362 -4.0362 -3.4995 -3.4995 -3.4849 -3.4849 -3.4540 -3.4540 -3.4196 -3.4196 -3.4045 -3.4045 -3.3748 -3.3748 -2.6470 -2.6470 -2.0783 -2.0783 -1.6054 -1.6054 -1.5223 -1.5223 -1.3238 -1.3238 -1.2152 -1.2152 -1.0293 -1.0293 -0.9697 -0.9697 -0.0611 -0.0611 0.4100 0.4100 0.7384 0.7384 0.8223 0.8223 0.9292 0.9292 1.2326 1.2326 1.3715 1.3715 1.5364 1.5364 1.6672 1.6672 1.6832 1.6832 2.0852 2.0852 2.2039 2.2039 2.3225 2.3225 2.5184 2.5184 3.0881 3.0881 3.2772 3.2772 3.4289 3.4289 3.5437 3.5437 3.6867 3.6867 3.7657 3.7657 3.9491 3.9491 3.9778 3.9778 4.0911 4.0911 4.2055 4.2055 4.4023 4.4023 4.4264 4.4264 4.6435 4.6435 4.8108 4.8108 5.1049 5.1049 5.3505 5.3505 5.7446 5.7446 6.0401 6.0401 8.6824 8.6824 9.6267 9.6267 10.3354 10.3354 11.0458 11.0458 11.3034 11.3034 12.1018 12.1018 12.6897 12.6897 13.0551 13.0551 13.3832 13.3832 13.6129 13.6129 13.9924 13.9924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2184-0.2428 ( 8564 PWs) bands (ev): -18.4772 -18.4772 -18.4552 -18.4552 -15.0497 -15.0497 -14.9291 -14.9291 -14.2542 -14.2542 -14.2388 -14.2388 -14.1779 -14.1779 -14.1719 -14.1719 -14.0625 -14.0625 -14.0519 -14.0519 -5.6432 -5.6432 -5.6306 -5.6306 -5.6002 -5.6002 -5.5869 -5.5869 -4.3428 -4.3428 -4.0586 -4.0586 -3.4972 -3.4972 -3.4828 -3.4828 -3.4521 -3.4521 -3.4293 -3.4293 -3.4055 -3.4055 -3.3812 -3.3812 -2.6233 -2.6233 -2.1256 -2.1256 -1.5875 -1.5875 -1.5159 -1.5159 -1.2748 -1.2748 -1.2120 -1.2120 -1.0685 -1.0685 -0.9495 -0.9495 -0.0575 -0.0575 0.2872 0.2872 0.6807 0.6807 0.8706 0.8706 1.0236 1.0236 1.2127 1.2127 1.3580 1.3580 1.5277 1.5277 1.6439 1.6439 1.8433 1.8433 2.0839 2.0839 2.1934 2.1934 2.3420 2.3420 2.4757 2.4757 3.0745 3.0745 3.3151 3.3151 3.3940 3.3940 3.5679 3.5679 3.7043 3.7043 3.7910 3.7910 3.8747 3.8747 3.9797 3.9797 4.0689 4.0689 4.1976 4.1976 4.3456 4.3456 4.4192 4.4192 4.6178 4.6178 4.8831 4.8831 5.1083 5.1083 5.3464 5.3464 5.7516 5.7516 6.0515 6.0515 8.6848 8.6848 9.5952 9.5952 10.2666 10.2666 11.1431 11.1431 11.3673 11.3673 12.1418 12.1418 12.5980 12.5980 13.0856 13.0856 13.2944 13.2944 13.4551 13.4551 13.9877 13.9877 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.9955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4368-0.0404 ( 8562 PWs) bands (ev): -18.4550 -18.4550 -18.4366 -18.4366 -15.0296 -15.0296 -14.9118 -14.9118 -14.2880 -14.2880 -14.2596 -14.2596 -14.1776 -14.1776 -14.1747 -14.1747 -14.0934 -14.0934 -14.0856 -14.0856 -5.6420 -5.6420 -5.6258 -5.6258 -5.6018 -5.6018 -5.5880 -5.5880 -4.2555 -4.2555 -4.0425 -4.0425 -3.5059 -3.5059 -3.4926 -3.4926 -3.4608 -3.4608 -3.4319 -3.4319 -3.3962 -3.3962 -3.3833 -3.3833 -2.7604 -2.7604 -2.0123 -2.0123 -1.6624 -1.6624 -1.5922 -1.5922 -1.3937 -1.3937 -1.3524 -1.3524 -1.0403 -1.0403 -0.9603 -0.9603 0.0777 0.0777 0.4603 0.4603 0.7568 0.7568 0.8762 0.8762 1.0575 1.0575 1.0973 1.0973 1.5004 1.5004 1.6435 1.6435 1.8511 1.8511 1.8868 1.8868 1.9995 1.9995 2.1945 2.1945 2.2488 2.2488 2.4735 2.4735 2.9219 2.9219 3.1220 3.1220 3.3505 3.3505 3.5918 3.5918 3.7687 3.7687 3.8566 3.8566 3.9593 3.9593 4.0650 4.0650 4.1432 4.1432 4.2202 4.2202 4.4009 4.4009 4.4763 4.4763 4.6794 4.6794 4.7811 4.7811 5.1428 5.1428 5.3475 5.3475 5.7371 5.7371 6.0337 6.0337 8.6408 8.6408 9.1671 9.1671 9.9574 9.9574 10.8730 10.8730 11.6774 11.6774 12.1412 12.1412 12.4682 12.4682 13.2243 13.2243 13.2855 13.2855 13.6748 13.6748 13.8760 13.8760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4368 0.1822 ( 8561 PWs) bands (ev): -18.4542 -18.4542 -18.4373 -18.4373 -15.0296 -15.0296 -14.9119 -14.9119 -14.2897 -14.2897 -14.2578 -14.2578 -14.1770 -14.1770 -14.1742 -14.1742 -14.0957 -14.0957 -14.0843 -14.0843 -5.6420 -5.6420 -5.6263 -5.6263 -5.6040 -5.6040 -5.5887 -5.5887 -4.2631 -4.2631 -4.0409 -4.0409 -3.5033 -3.5033 -3.4916 -3.4916 -3.4582 -3.4582 -3.4207 -3.4207 -3.3892 -3.3892 -3.3588 -3.3588 -2.7997 -2.7997 -2.0262 -2.0262 -1.6321 -1.6321 -1.5454 -1.5454 -1.4171 -1.4171 -1.3691 -1.3691 -1.0612 -1.0612 -0.9756 -0.9756 0.0040 0.0040 0.5679 0.5679 0.7385 0.7385 0.9293 0.9293 0.9813 0.9813 1.1854 1.1854 1.5392 1.5392 1.6158 1.6158 1.6973 1.6973 1.8485 1.8485 2.0688 2.0688 2.1917 2.1917 2.2339 2.2339 2.5123 2.5123 2.9155 2.9155 3.0760 3.0760 3.4123 3.4123 3.6571 3.6571 3.7514 3.7514 3.8805 3.8805 3.9786 3.9786 4.0049 4.0049 4.1205 4.1205 4.2267 4.2267 4.3988 4.3988 4.4634 4.4634 4.6645 4.6645 4.8016 4.8016 5.1760 5.1760 5.3441 5.3441 5.7470 5.7470 6.0400 6.0400 8.6251 8.6251 9.1620 9.1620 9.9497 9.9497 10.8653 10.8653 11.4651 11.4651 12.0402 12.0402 12.8094 12.8094 13.1029 13.1029 13.2584 13.2584 13.8284 13.8284 14.0145 14.0145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4368-0.2631 ( 8563 PWs) bands (ev): -18.4539 -18.4539 -18.4377 -18.4377 -15.0298 -15.0298 -14.9118 -14.9118 -14.2895 -14.2895 -14.2579 -14.2579 -14.1768 -14.1768 -14.1746 -14.1746 -14.0939 -14.0939 -14.0859 -14.0859 -5.6417 -5.6417 -5.6263 -5.6263 -5.6026 -5.6026 -5.5879 -5.5879 -4.2461 -4.2461 -4.0532 -4.0532 -3.5027 -3.5027 -3.4890 -3.4890 -3.4571 -3.4571 -3.4229 -3.4229 -3.3957 -3.3957 -3.3780 -3.3780 -2.7864 -2.7864 -2.0585 -2.0585 -1.6245 -1.6245 -1.5404 -1.5404 -1.3790 -1.3790 -1.3447 -1.3447 -1.0722 -1.0722 -0.9900 -0.9900 0.0005 0.0005 0.4288 0.4288 0.8160 0.8160 0.8817 0.8817 1.0388 1.0388 1.2128 1.2128 1.4924 1.4924 1.6420 1.6420 1.6983 1.6983 1.9860 1.9860 2.0833 2.0833 2.1873 2.1873 2.2107 2.2107 2.4775 2.4775 2.8665 2.8665 3.0753 3.0753 3.5227 3.5227 3.5740 3.5740 3.7393 3.7393 3.8917 3.8917 3.9489 3.9489 4.0600 4.0600 4.0850 4.0850 4.2114 4.2114 4.3614 4.3614 4.4600 4.4600 4.6601 4.6601 4.8335 4.8335 5.1514 5.1514 5.3516 5.3516 5.7641 5.7641 6.0353 6.0353 8.6503 8.6503 9.1634 9.1634 9.8986 9.8986 10.9193 10.9193 11.5005 11.5005 12.0465 12.0465 12.6635 12.6635 13.1401 13.1401 13.2377 13.2377 13.6356 13.6356 13.9498 13.9498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9888 0.9888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6552 0.0607 ( 8550 PWs) bands (ev): -18.4428 -18.4428 -18.4280 -18.4280 -15.0191 -15.0191 -14.9035 -14.9035 -14.3080 -14.3080 -14.2718 -14.2718 -14.1767 -14.1767 -14.1755 -14.1755 -14.1045 -14.1045 -14.1030 -14.1030 -5.6414 -5.6414 -5.6245 -5.6245 -5.6018 -5.6018 -5.5882 -5.5882 -4.1807 -4.1807 -4.0705 -4.0705 -3.5117 -3.5117 -3.4925 -3.4925 -3.4719 -3.4719 -3.4311 -3.4311 -3.3994 -3.3994 -3.3830 -3.3830 -2.8007 -2.8007 -2.0033 -2.0033 -1.6764 -1.6764 -1.6588 -1.6588 -1.4032 -1.4032 -1.3924 -1.3924 -1.0352 -1.0352 -0.9466 -0.9466 0.0995 0.0995 0.5121 0.5121 0.7791 0.7791 0.8686 0.8686 1.0539 1.0539 1.1066 1.1066 1.6402 1.6402 1.7386 1.7386 1.8505 1.8505 2.0058 2.0058 2.0956 2.0956 2.1380 2.1380 2.2507 2.2507 2.2550 2.2550 2.7433 2.7433 3.0494 3.0494 3.4454 3.4454 3.5331 3.5331 3.7894 3.7894 3.9481 3.9481 3.9938 3.9938 4.0736 4.0736 4.1885 4.1885 4.2465 4.2465 4.3845 4.3845 4.5965 4.5965 4.6611 4.6611 4.7018 4.7018 5.2112 5.2112 5.3492 5.3492 5.7555 5.7555 6.0196 6.0196 8.4942 8.4942 8.9261 8.9261 9.8863 9.8863 10.8789 10.8789 11.7279 11.7279 12.2298 12.2298 12.6181 12.6181 13.0575 13.0575 13.4450 13.4450 13.7533 13.7533 13.8293 13.8293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6552 0.2833 ( 8563 PWs) bands (ev): -18.4419 -18.4419 -18.4289 -18.4289 -15.0189 -15.0189 -14.9035 -14.9035 -14.3092 -14.3092 -14.2706 -14.2706 -14.1762 -14.1762 -14.1752 -14.1752 -14.1073 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3.4541 3.4541 3.4794 3.4794 3.7070 3.7070 3.7207 3.7207 3.9232 3.9232 3.9251 3.9251 4.1098 4.1098 4.1165 4.1165 4.4631 4.4631 4.4652 4.4652 4.6828 4.6828 4.6832 4.6832 5.2214 5.2214 5.2218 5.2218 5.8034 5.8034 5.8070 5.8070 9.0403 9.0403 9.0499 9.0499 11.1768 11.1768 11.1846 11.1846 12.1030 12.1030 12.1943 12.1943 12.7489 12.7489 12.8014 12.8014 13.4338 13.4338 13.4714 13.4714 14.1931 14.1935 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 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0.2865 0.2939 0.2939 0.7351 0.7351 0.7393 0.7393 0.9304 0.9304 0.9326 0.9326 1.2978 1.2978 1.3008 1.3008 1.9262 1.9262 1.9305 1.9305 2.0825 2.0825 2.0943 2.0943 2.3852 2.3852 2.4037 2.4037 3.1853 3.1853 3.2101 3.2101 3.3310 3.3310 3.3472 3.3472 3.7952 3.7952 3.8043 3.8043 3.9533 3.9533 3.9539 3.9539 4.1152 4.1152 4.1463 4.1463 4.5050 4.5050 4.5395 4.5395 4.6443 4.6443 4.6474 4.6474 5.2367 5.2367 5.2460 5.2460 5.7941 5.7941 5.7947 5.7947 9.1361 9.1361 9.2034 9.2034 10.6277 10.6277 10.9374 10.9374 11.7612 11.7612 12.0187 12.0187 12.8917 12.8917 12.9537 12.9537 13.7271 13.7271 13.7987 13.7987 14.0122 14.0122 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 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13.4579 13.4816 13.4816 14.3273 14.3273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3696 0.3696 0.3366 0.3366 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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4.7105 4.7105 4.7116 4.7116 5.2535 5.2535 5.2595 5.2595 5.8411 5.8411 5.8430 5.8430 8.9008 8.9008 8.9641 8.9641 10.2939 10.2939 10.5102 10.5102 11.9941 11.9941 12.2149 12.2149 12.8398 12.8398 12.8514 12.8514 13.6191 13.6191 13.6699 13.6699 14.0770 14.0773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2348 0.2348 0.2110 0.2110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4368 0.1822 ( 8578 PWs) bands (ev): -18.4434 -18.4434 -18.4434 -18.4434 -14.9779 -14.9779 -14.9778 -14.9778 -14.2811 -14.2811 -14.2806 -14.2806 -14.1707 -14.1707 -14.1706 -14.1706 -14.0880 -14.0880 -14.0877 -14.0877 -5.6366 -5.6366 -5.6357 -5.6357 -5.5951 -5.5951 -5.5943 -5.5943 -4.1398 -4.1398 -4.1255 -4.1255 -3.4874 -3.4874 -3.4866 -3.4866 -3.4387 -3.4387 -3.4237 -3.4237 -3.3664 -3.3664 -3.3654 -3.3654 -2.4337 -2.4337 -2.4279 -2.4279 -1.6177 -1.6177 -1.6154 -1.6154 -1.4165 -1.4165 -1.4151 -1.4151 -1.0024 -1.0024 -0.9965 -0.9965 0.4744 0.4744 0.4807 0.4807 0.8587 0.8587 0.8588 0.8588 1.0744 1.0744 1.0835 1.0835 1.3699 1.3699 1.3723 1.3723 1.7351 1.7351 1.7403 1.7403 2.1123 2.1123 2.1154 2.1154 2.2891 2.2891 2.3134 2.3134 2.8726 2.8726 2.8830 2.8830 3.5265 3.5265 3.5586 3.5586 3.7567 3.7567 3.8142 3.8142 4.0375 4.0375 4.0626 4.0626 4.1557 4.1557 4.2097 4.2097 4.6040 4.6040 4.6092 4.6092 4.7152 4.7152 4.7179 4.7179 5.2295 5.2295 5.2295 5.2295 5.8331 5.8331 5.8335 5.8335 8.8718 8.8718 8.9648 8.9648 10.2901 10.2901 10.5447 10.5447 11.8775 11.8775 12.0234 12.0234 12.9354 12.9354 13.0466 13.0466 13.5655 13.5655 13.5792 13.5792 14.1989 14.1989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3552 0.3552 0.3491 0.3491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4368-0.2631 ( 8558 PWs) bands (ev): -18.4434 -18.4434 -18.4434 -18.4434 -14.9780 -14.9780 -14.9779 -14.9779 -14.2807 -14.2807 -14.2803 -14.2803 -14.1710 -14.1710 -14.1708 -14.1708 -14.0881 -14.0881 -14.0876 -14.0876 -5.6362 -5.6362 -5.6359 -5.6359 -5.5938 -5.5938 -5.5932 -5.5932 -4.1316 -4.1316 -4.1253 -4.1253 -3.4940 -3.4940 -3.4754 -3.4754 -3.4427 -3.4427 -3.4334 -3.4334 -3.3756 -3.3756 -3.3652 -3.3652 -2.4431 -2.4431 -2.4313 -2.4313 -1.6025 -1.6025 -1.6001 -1.6001 -1.4097 -1.4097 -1.4096 -1.4096 -1.0125 -1.0125 -1.0096 -1.0096 0.4407 0.4407 0.4461 0.4461 0.8662 0.8662 0.8675 0.8675 1.0459 1.0459 1.0511 1.0511 1.4449 1.4449 1.4533 1.4533 1.7834 1.7834 1.7893 1.7893 2.1173 2.1173 2.1178 2.1178 2.2281 2.2281 2.2505 2.2505 2.8421 2.8421 2.8561 2.8561 3.5870 3.5870 3.5989 3.5989 3.7875 3.7875 3.8120 3.8120 4.0589 4.0589 4.0636 4.0636 4.1504 4.1504 4.1711 4.1711 4.5622 4.5622 4.5739 4.5739 4.6765 4.6765 4.6867 4.6867 5.2488 5.2488 5.2511 5.2511 5.8393 5.8393 5.8403 5.8403 8.9137 8.9137 8.9776 8.9776 10.2975 10.2975 10.5111 10.5111 11.8921 11.8921 12.0547 12.0547 12.9003 12.9003 12.9629 12.9629 13.4477 13.4477 13.4716 13.4716 14.2479 14.2587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2598 0.2598 0.2459 0.2459 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.6552 0.0607 ( 8600 PWs) bands (ev): -18.4333 -18.4333 -18.4333 -18.4333 -14.9640 -14.9640 -14.9640 -14.9640 -14.2995 -14.2995 -14.2995 -14.2995 -14.1733 -14.1733 -14.1733 -14.1733 -14.1016 -14.1016 -14.1016 -14.1016 -5.6359 -5.6359 -5.6359 -5.6359 -5.5926 -5.5926 -5.5926 -5.5926 -4.1008 -4.1008 -4.1008 -4.1008 -3.4914 -3.4914 -3.4914 -3.4914 -3.4422 -3.4422 -3.4422 -3.4422 -3.3743 -3.3743 -3.3743 -3.3743 -2.4286 -2.4286 -2.4286 -2.4286 -1.7130 -1.7130 -1.7130 -1.7130 -1.4174 -1.4174 -1.4174 -1.4174 -0.9872 -0.9872 -0.9872 -0.9872 0.5244 0.5244 0.5244 0.5244 0.8915 0.8915 0.8915 0.8915 1.1678 1.1678 1.1678 1.1678 1.4244 1.4244 1.4244 1.4244 1.8717 1.8717 1.8717 1.8717 2.0760 2.0760 2.0760 2.0760 2.1359 2.1359 2.1359 2.1359 2.7817 2.7817 2.7817 2.7817 3.4765 3.4765 3.4765 3.4765 3.8305 3.8305 3.8305 3.8305 4.0580 4.0580 4.0580 4.0580 4.2340 4.2340 4.2340 4.2340 4.6004 4.6004 4.6004 4.6004 4.7872 4.7872 4.7872 4.7872 5.2466 5.2466 5.2466 5.2466 5.8469 5.8469 5.8469 5.8469 8.7348 8.7348 8.7348 8.7348 10.3990 10.3990 10.3990 10.3990 12.1463 12.1463 12.1463 12.1463 12.9306 12.9306 12.9306 12.9306 13.5294 13.5294 13.5294 13.5294 14.1630 14.1630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1674 0.1674 0.1674 0.1674 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.6552 0.2833 ( 8576 PWs) bands (ev): -18.4333 -18.4333 -18.4333 -18.4333 -14.9639 -14.9639 -14.9639 -14.9639 -14.3001 -14.3001 -14.3001 -14.3001 -14.1724 -14.1724 -14.1723 -14.1723 -14.1021 -14.1021 -14.1020 -14.1020 -5.6364 -5.6364 -5.6354 -5.6354 -5.5942 -5.5942 -5.5936 -5.5936 -4.1116 -4.1116 -4.1064 -4.1064 -3.4895 -3.4895 -3.4794 -3.4794 -3.4418 -3.4418 -3.4233 -3.4233 -3.3615 -3.3615 -3.3582 -3.3582 -2.4685 -2.4685 -2.4566 -2.4566 -1.6507 -1.6507 -1.6465 -1.6465 -1.4530 -1.4530 -1.4524 -1.4524 -1.0057 -1.0057 -1.0040 -1.0040 0.4381 0.4381 0.4398 0.4398 0.8566 0.8566 0.8570 0.8570 1.2417 1.2417 1.2459 1.2459 1.5430 1.5430 1.5610 1.5610 1.8306 1.8306 1.8465 1.8465 2.0179 2.0179 2.0208 2.0208 2.1505 2.1505 2.1530 2.1530 2.7466 2.7466 2.7474 2.7474 3.5815 3.5815 3.6146 3.6146 3.7865 3.7865 3.8484 3.8484 4.0542 4.0542 4.0543 4.0543 4.1637 4.1637 4.1926 4.1926 4.6141 4.6141 4.6180 4.6180 4.7306 4.7306 4.7320 4.7320 5.2613 5.2613 5.2639 5.2639 5.8419 5.8419 5.8425 5.8425 8.7593 8.7593 8.7745 8.7745 10.4077 10.4077 10.4365 10.4365 11.8914 11.8914 11.9161 11.9161 13.0879 13.0879 13.1111 13.1111 13.4750 13.4750 13.4936 13.4936 14.1953 14.1998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2244 0.2244 0.2170 0.2170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.8250 ev ! total energy = -846.49616203 Ry Harris-Foulkes estimate = -846.49616203 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -414.46427175 Ry hartree contribution = 298.43316628 Ry xc contribution = -241.07537881 Ry ewald contribution = -489.38915279 Ry smearing contrib. (-TS) = -0.00052496 Ry convergence has been achieved in 26 iterations Writing output data file TlCuHSO5.save init_run : 6.80s CPU 6.96s WALL ( 1 calls) electrons : 489.60s CPU 494.50s WALL ( 1 calls) Called by init_run: wfcinit : 5.78s CPU 5.86s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 425.74s CPU 429.75s WALL ( 26 calls) sum_band : 59.56s CPU 60.39s WALL ( 26 calls) v_of_rho : 0.15s CPU 0.17s WALL ( 27 calls) v_h : 0.02s CPU 0.02s WALL ( 27 calls) v_xc : 0.14s CPU 0.15s WALL ( 27 calls) newd : 4.04s CPU 4.05s WALL ( 27 calls) mix_rho : 0.14s CPU 0.13s WALL ( 26 calls) Called by c_bands: init_us_2 : 0.62s CPU 0.64s WALL ( 1590 calls) cegterg : 417.56s CPU 421.28s WALL ( 780 calls) Called by sum_band: sum_band:bec : 6.96s CPU 6.94s WALL ( 780 calls) addusdens : 2.96s CPU 2.98s WALL ( 26 calls) Called by *egterg: h_psi : 246.80s CPU 250.10s WALL ( 3286 calls) s_psi : 23.43s CPU 23.35s WALL ( 3286 calls) g_psi : 0.23s CPU 0.27s WALL ( 2476 calls) cdiaghg : 112.72s CPU 113.06s WALL ( 3256 calls) cegterg:over : 16.42s CPU 16.42s WALL ( 2476 calls) cegterg:upda : 9.85s CPU 9.95s WALL ( 2476 calls) cegterg:last : 4.09s CPU 4.08s WALL ( 780 calls) cdiaghg:chol : 5.47s CPU 5.52s WALL ( 3256 calls) cdiaghg:inve : 4.30s CPU 4.32s WALL ( 3256 calls) cdiaghg:para : 8.50s CPU 8.59s WALL ( 6512 calls) Called by h_psi: h_psi:vloc : 205.33s CPU 208.53s WALL ( 3286 calls) h_psi:vnl : 40.88s CPU 41.05s WALL ( 3286 calls) add_vuspsi : 20.68s CPU 20.74s WALL ( 3286 calls) General routines calbec : 28.06s CPU 28.27s WALL ( 4066 calls) fft : 0.56s CPU 0.54s WALL ( 821 calls) ffts : 0.07s CPU 0.07s WALL ( 212 calls) fftw : 235.70s CPU 239.69s WALL ( 1375636 calls) interpolate : 0.18s CPU 0.18s WALL ( 212 calls) Parallel routines fft_scatter : 142.02s CPU 145.30s WALL ( 1376669 calls) PWSCF : 8m27.86s CPU 8m36.55s WALL This run was terminated on: 16:10:53 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=