Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 0:40:56 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 55 15 2821 2821 407 Max 56 56 16 2829 2829 413 Sum 4011 4011 1115 203425 203425 29503 bravais-lattice index = 14 lattice parameter (alat) = 11.9223 a.u. unit-cell volume = 1439.5575 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 11.922281 celldm(2)= 0.861151 celldm(3)= 1.073229 celldm(4)= 0.393942 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 0.861151 0.000000 ) a(3) = ( 0.000000 0.422790 0.986442 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.161237 -0.497707 ) b(3) = ( 0.000000 0.000000 1.013744 ) 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 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 4 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Li 3.00 6.94100 Li( 1.00) Te 6.00 127.60000 Te( 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= 33 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2534360), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5068719), wk = 0.0125000 k( 4) = ( 0.0000000 0.2322474 -0.0995414), wk = 0.0250000 k( 5) = ( 0.0000000 0.2322474 0.1538946), wk = 0.0250000 k( 6) = ( 0.0000000 0.2322474 -0.6064133), wk = 0.0250000 k( 7) = ( 0.0000000 0.2322474 -0.3529773), wk = 0.0250000 k( 8) = ( 0.0000000 0.4644948 -0.1990827), wk = 0.0250000 k( 9) = ( 0.0000000 0.4644948 0.0543533), wk = 0.0250000 k( 10) = ( 0.0000000 0.4644948 -0.7059547), wk = 0.0250000 k( 11) = ( 0.0000000 0.4644948 -0.4525187), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0000000 0.2534360), wk = 0.0500000 k( 14) = ( 0.2500000 -0.0000000 -0.5068719), wk = 0.0250000 k( 15) = ( 0.2500000 0.2322474 -0.0995414), wk = 0.0500000 k( 16) = ( 0.2500000 0.2322474 0.1538946), wk = 0.0500000 k( 17) = ( 0.2500000 0.2322474 -0.6064133), wk = 0.0500000 k( 18) = ( 0.2500000 0.2322474 -0.3529773), wk = 0.0500000 k( 19) = ( 0.2500000 0.4644948 -0.1990827), wk = 0.0500000 k( 20) = ( 0.2500000 0.4644948 0.0543533), wk = 0.0500000 k( 21) = ( 0.2500000 0.4644948 -0.7059547), wk = 0.0500000 k( 22) = ( 0.2500000 0.4644948 -0.4525187), wk = 0.0500000 k( 23) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 24) = ( -0.5000000 0.0000000 0.2534360), wk = 0.0250000 k( 25) = ( -0.5000000 0.0000000 -0.5068719), wk = 0.0125000 k( 26) = ( -0.5000000 0.2322474 -0.0995414), wk = 0.0250000 k( 27) = ( -0.5000000 0.2322474 0.1538946), wk = 0.0250000 k( 28) = ( -0.5000000 0.2322474 -0.6064133), wk = 0.0250000 k( 29) = ( -0.5000000 0.2322474 -0.3529773), wk = 0.0250000 k( 30) = ( -0.5000000 0.4644948 -0.1990827), wk = 0.0250000 k( 31) = ( -0.5000000 0.4644948 0.0543533), wk = 0.0250000 k( 32) = ( -0.5000000 0.4644948 -0.7059547), wk = 0.0250000 k( 33) = ( -0.5000000 0.4644948 -0.4525187), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0250000 k( 8) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0250000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0250000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0250000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0500000 k( 14) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.2000000 -0.0000000), wk = 0.0500000 k( 16) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0500000 k( 17) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0500000 k( 18) = ( 0.2500000 0.2000000 -0.2500000), wk = 0.0500000 k( 19) = ( 0.2500000 0.4000000 -0.0000000), wk = 0.0500000 k( 20) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0500000 k( 21) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0500000 k( 22) = ( 0.2500000 0.4000000 -0.2500000), wk = 0.0500000 k( 23) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 24) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0250000 k( 25) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0125000 k( 26) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0250000 k( 27) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0250000 k( 28) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0250000 k( 29) = ( -0.5000000 0.2000000 -0.2500000), wk = 0.0250000 k( 30) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0250000 k( 31) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0250000 k( 32) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0250000 k( 33) = ( -0.5000000 0.4000000 -0.2500000), wk = 0.0250000 Dense grid: 203425 G-vectors FFT dimensions: ( 80, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.05 Mb ( 720, 96) NL pseudopotentials 1.47 Mb ( 360, 268) Each V/rho on FFT grid 0.18 Mb ( 11520) Each G-vector array 0.02 Mb ( 2828) G-vector shells 0.02 Mb ( 2795) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.22 Mb ( 720, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.79 Mb ( 268, 2, 96) Arrays for rho mixing 1.41 Mb ( 11520, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 79.97188, renormalised to 80.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 14.2 secs per-process dynamical memory: 96.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 41.1 secs total energy = -405.82691495 Ry Harris-Foulkes estimate = -410.35027684 Ry estimated scf accuracy < 5.82951745 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-03, avg # of iterations = 3.3 total cpu time spent up to now is 76.5 secs total energy = -406.07450184 Ry Harris-Foulkes estimate = -411.58923164 Ry estimated scf accuracy < 13.03120200 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-03, avg # of iterations = 5.2 total cpu time spent up to now is 103.1 secs total energy = -408.12910377 Ry Harris-Foulkes estimate = -408.23206399 Ry estimated scf accuracy < 0.38490246 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-04, avg # of iterations = 4.5 total cpu time spent up to now is 142.6 secs total energy = -408.74575233 Ry Harris-Foulkes estimate = -408.84415182 Ry estimated scf accuracy < 0.23998919 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-04, avg # of iterations = 1.1 total cpu time spent up to now is 162.5 secs total energy = -408.76385440 Ry Harris-Foulkes estimate = -408.77218703 Ry estimated scf accuracy < 0.01905692 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 4.8 total cpu time spent up to now is 200.6 secs total energy = -408.78892526 Ry Harris-Foulkes estimate = -408.79226648 Ry estimated scf accuracy < 0.02002290 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 1.0 total cpu time spent up to now is 220.5 secs total energy = -408.78634508 Ry Harris-Foulkes estimate = -408.78947657 Ry estimated scf accuracy < 0.01239868 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 2.0 total cpu time spent up to now is 244.9 secs total energy = -408.78739706 Ry Harris-Foulkes estimate = -408.78771716 Ry estimated scf accuracy < 0.00199317 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-06, avg # of iterations = 3.0 total cpu time spent up to now is 267.5 secs total energy = -408.78731903 Ry Harris-Foulkes estimate = -408.78762634 Ry estimated scf accuracy < 0.00075226 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.40E-07, avg # of iterations = 3.5 total cpu time spent up to now is 293.4 secs total energy = -408.78750745 Ry Harris-Foulkes estimate = -408.78751801 Ry estimated scf accuracy < 0.00002146 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-08, avg # of iterations = 3.7 total cpu time spent up to now is 325.6 secs total energy = -408.78751990 Ry Harris-Foulkes estimate = -408.78752395 Ry estimated scf accuracy < 0.00001039 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 1.1 total cpu time spent up to now is 344.6 secs total energy = -408.78752038 Ry Harris-Foulkes estimate = -408.78752105 Ry estimated scf accuracy < 0.00000152 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 3.3 total cpu time spent up to now is 375.1 secs total energy = -408.78752220 Ry Harris-Foulkes estimate = -408.78752240 Ry estimated scf accuracy < 0.00000256 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 1.0 total cpu time spent up to now is 394.3 secs total energy = -408.78752132 Ry Harris-Foulkes estimate = -408.78752221 Ry estimated scf accuracy < 0.00000208 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 3.6 total cpu time spent up to now is 417.2 secs total energy = -408.78752154 Ry Harris-Foulkes estimate = -408.78752157 Ry estimated scf accuracy < 0.00000014 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-10, avg # of iterations = 4.0 total cpu time spent up to now is 448.8 secs total energy = -408.78752173 Ry Harris-Foulkes estimate = -408.78752175 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-11, avg # of iterations = 1.0 total cpu time spent up to now is 468.0 secs total energy = -408.78752172 Ry Harris-Foulkes estimate = -408.78752173 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-11, avg # of iterations = 3.0 total cpu time spent up to now is 499.0 secs total energy = -408.78752173 Ry Harris-Foulkes estimate = -408.78752174 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-11, avg # of iterations = 1.0 total cpu time spent up to now is 518.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25469 PWs) bands (ev): -39.9039 -39.9039 -39.9011 -39.9011 -39.7909 -39.7909 -39.7846 -39.7846 -39.7794 -39.7794 -39.7710 -39.7710 -16.0865 -16.0865 -15.9082 -15.9082 -14.9998 -14.9998 -14.9870 -14.9870 -14.3382 -14.3382 -14.3010 -14.3010 -14.2226 -14.2226 -14.1994 -14.1994 -6.5367 -6.5367 -6.0722 -6.0722 -2.6583 -2.6583 -2.4012 -2.4012 -2.1695 -2.1695 -2.0412 -2.0412 -1.5237 -1.5237 -1.4252 -1.4252 -1.3119 -1.3119 -0.5663 -0.5663 -0.0946 -0.0946 0.1708 0.1708 0.7210 0.7210 0.7831 0.7831 1.0316 1.0316 1.0501 1.0501 1.0856 1.0856 1.2711 1.2711 1.3971 1.3971 1.4355 1.4355 1.5293 1.5293 1.7035 1.7035 1.8178 1.8178 1.9092 1.9092 2.0278 2.0278 2.1920 2.1920 6.5238 6.5238 6.8287 6.8287 7.7576 7.7576 8.1425 8.1425 8.3477 8.3477 8.4466 8.4466 8.7437 8.7437 10.4261 10.4261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2534 ( 25421 PWs) bands (ev): -39.9039 -39.9039 -39.9011 -39.9011 -39.7908 -39.7908 -39.7845 -39.7845 -39.7794 -39.7794 -39.7710 -39.7710 -16.0647 -16.0647 -15.9290 -15.9290 -15.0045 -15.0045 -14.9866 -14.9866 -14.3274 -14.3274 -14.3004 -14.3004 -14.2234 -14.2234 -14.2104 -14.2104 -6.5011 -6.5011 -6.0992 -6.0992 -2.5081 -2.5081 -2.3483 -2.3483 -2.1609 -2.1609 -1.9742 -1.9742 -1.5703 -1.5703 -1.5202 -1.5202 -1.4116 -1.4116 -0.7322 -0.7322 -0.0850 -0.0850 0.2080 0.2080 0.6910 0.6910 0.7541 0.7541 0.9958 0.9958 1.0713 1.0713 1.1819 1.1819 1.2764 1.2764 1.3646 1.3646 1.3706 1.3706 1.4411 1.4411 1.7162 1.7162 1.8288 1.8288 1.9181 1.9181 2.0054 2.0054 2.3702 2.3702 6.5927 6.5927 6.9579 6.9579 7.6313 7.6313 7.7851 7.7851 8.3050 8.3050 8.6494 8.6494 9.0215 9.0215 10.4918 10.4918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5069 ( 25414 PWs) bands (ev): -39.9039 -39.9039 -39.9011 -39.9011 -39.7908 -39.7908 -39.7845 -39.7845 -39.7795 -39.7795 -39.7710 -39.7710 -16.0317 -16.0317 -15.9611 -15.9611 -15.0085 -15.0085 -14.9868 -14.9868 -14.3130 -14.3130 -14.3010 -14.3010 -14.2250 -14.2250 -14.2230 -14.2230 -6.4609 -6.4609 -6.1303 -6.1303 -2.3145 -2.3145 -2.2272 -2.2272 -2.2029 -2.2029 -1.8656 -1.8656 -1.7284 -1.7284 -1.5576 -1.5576 -1.5436 -1.5436 -0.9085 -0.9085 -0.0748 -0.0748 0.2422 0.2422 0.6919 0.6919 0.7257 0.7257 0.9883 0.9883 1.0657 1.0657 1.2098 1.2098 1.2185 1.2185 1.3116 1.3116 1.3586 1.3586 1.4462 1.4462 1.7557 1.7557 1.8197 1.8197 1.9536 1.9536 1.9562 1.9562 2.5152 2.5152 6.6700 6.6700 7.2689 7.2689 7.3129 7.3129 7.5366 7.5366 8.1896 8.1896 8.9544 8.9544 9.2099 9.2099 10.8527 10.8527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2322-0.0995 ( 25401 PWs) bands (ev): -39.9035 -39.9035 -39.9012 -39.9012 -39.7916 -39.7916 -39.7845 -39.7845 -39.7790 -39.7790 -39.7710 -39.7710 -16.0593 -16.0593 -15.9132 -15.9132 -15.0039 -15.0039 -14.9871 -14.9871 -14.3471 -14.3471 -14.3178 -14.3178 -14.2332 -14.2332 -14.1984 -14.1984 -6.4949 -6.4949 -6.1189 -6.1189 -2.6114 -2.6114 -2.4069 -2.4069 -2.1045 -2.1045 -2.0003 -2.0003 -1.5111 -1.5111 -1.3775 -1.3775 -1.3061 -1.3061 -0.5807 -0.5807 -0.1305 -0.1305 0.2128 0.2128 0.6165 0.6165 0.7468 0.7468 1.0232 1.0232 1.0300 1.0300 1.1643 1.1643 1.1931 1.1931 1.3951 1.3951 1.4350 1.4350 1.5077 1.5077 1.6414 1.6414 1.8571 1.8571 1.8671 1.8671 1.9961 1.9961 2.2918 2.2918 6.4582 6.4582 6.6293 6.6293 7.5795 7.5795 8.0676 8.0676 8.4304 8.4304 8.7901 8.7901 9.1063 9.1063 10.6486 10.6486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2322 0.1539 ( 25404 PWs) bands (ev): -39.9035 -39.9035 -39.9012 -39.9012 -39.7916 -39.7916 -39.7845 -39.7845 -39.7789 -39.7789 -39.7710 -39.7710 -16.0572 -16.0572 -15.9136 -15.9136 -15.0074 -15.0074 -14.9858 -14.9858 -14.3399 -14.3399 -14.3150 -14.3150 -14.2352 -14.2352 -14.2077 -14.2077 -6.4950 -6.4950 -6.1115 -6.1115 -2.5726 -2.5726 -2.3013 -2.3013 -2.1196 -2.1196 -1.9485 -1.9485 -1.6088 -1.6088 -1.4498 -1.4498 -1.3206 -1.3206 -0.6171 -0.6171 -0.1032 -0.1032 0.1230 0.1230 0.5265 0.5265 0.6619 0.6619 1.0728 1.0728 1.0825 1.0825 1.1620 1.1620 1.2809 1.2809 1.3721 1.3721 1.5141 1.5141 1.5861 1.5861 1.6171 1.6171 1.8217 1.8217 1.8727 1.8727 1.9860 1.9860 2.2627 2.2627 6.4834 6.4834 6.6592 6.6592 7.7810 7.7810 8.0436 8.0436 8.2599 8.2599 8.7339 8.7339 9.0567 9.0567 10.7853 10.7853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2322-0.6064 ( 25412 PWs) bands (ev): -39.9035 -39.9035 -39.9012 -39.9012 -39.7915 -39.7915 -39.7845 -39.7845 -39.7790 -39.7790 -39.7710 -39.7710 -16.0228 -16.0228 -15.9466 -15.9466 -15.0128 -15.0128 -14.9863 -14.9863 -14.3352 -14.3352 -14.3019 -14.3019 -14.2443 -14.2443 -14.2160 -14.2160 -6.4442 -6.4442 -6.1532 -6.1532 -2.3173 -2.3173 -2.2449 -2.2449 -2.1699 -2.1699 -1.8567 -1.8567 -1.7499 -1.7499 -1.5142 -1.5142 -1.4007 -1.4007 -0.8224 -0.8224 -0.1014 -0.1014 0.1732 0.1732 0.4490 0.4490 0.6549 0.6549 1.0293 1.0293 1.1761 1.1761 1.1997 1.1997 1.3332 1.3332 1.3752 1.3752 1.4448 1.4448 1.5319 1.5319 1.6565 1.6565 1.7159 1.7159 1.9038 1.9038 1.9370 1.9370 2.4299 2.4299 6.6554 6.6554 6.7764 6.7764 7.5950 7.5950 7.7376 7.7376 8.1303 8.1303 8.9924 8.9924 9.5425 9.5425 10.8306 10.8306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2322-0.3530 ( 25438 PWs) bands (ev): -39.9035 -39.9035 -39.9012 -39.9012 -39.7915 -39.7915 -39.7845 -39.7845 -39.7790 -39.7790 -39.7710 -39.7710 -16.0261 -16.0261 -15.9450 -15.9450 -15.0098 -15.0098 -14.9871 -14.9871 -14.3416 -14.3416 -14.3081 -14.3081 -14.2397 -14.2397 -14.2065 -14.2065 -6.4426 -6.4426 -6.1620 -6.1620 -2.4087 -2.4087 -2.3639 -2.3639 -2.1071 -2.1071 -1.9347 -1.9347 -1.5991 -1.5991 -1.5053 -1.5053 -1.3533 -1.3533 -0.7609 -0.7609 -0.1293 -0.1293 0.2425 0.2425 0.5671 0.5671 0.7390 0.7390 0.9878 0.9878 1.1050 1.1050 1.2230 1.2230 1.2395 1.2395 1.3238 1.3238 1.4000 1.4000 1.5164 1.5164 1.6242 1.6242 1.7741 1.7741 1.8814 1.8814 1.9592 1.9592 2.4596 2.4596 6.5112 6.5112 6.9789 6.9789 7.2882 7.2882 7.7467 7.7467 8.3436 8.3436 9.0353 9.0353 9.5520 9.5520 10.7238 10.7238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4645-0.1991 ( 25385 PWs) bands (ev): -39.9029 -39.9029 -39.9014 -39.9014 -39.7926 -39.7926 -39.7844 -39.7844 -39.7783 -39.7783 -39.7711 -39.7711 -15.9964 -15.9964 -15.9393 -15.9393 -15.0110 -15.0110 -14.9872 -14.9872 -14.3841 -14.3841 -14.3173 -14.3173 -14.2494 -14.2494 -14.2030 -14.2030 -6.3851 -6.3851 -6.2376 -6.2376 -2.4880 -2.4880 -2.4267 -2.4267 -2.0932 -2.0932 -1.8437 -1.8437 -1.4752 -1.4752 -1.4145 -1.4145 -1.2039 -1.2039 -0.6101 -0.6101 -0.1650 -0.1650 0.2851 0.2851 0.4336 0.4336 0.6855 0.6855 0.9392 0.9392 1.0106 1.0106 1.0466 1.0466 1.2711 1.2711 1.3188 1.3188 1.4456 1.4456 1.5731 1.5731 1.6030 1.6030 1.8001 1.8001 1.9208 1.9208 2.0122 2.0122 2.3421 2.3421 6.3621 6.3621 6.5586 6.5586 7.2019 7.2019 8.1418 8.1418 8.4459 8.4459 9.0199 9.0199 10.1584 10.1584 10.6384 10.6384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4645 0.0544 ( 25413 PWs) bands (ev): -39.9029 -39.9029 -39.9014 -39.9014 -39.7926 -39.7926 -39.7844 -39.7844 -39.7783 -39.7783 -39.7711 -39.7711 -16.0152 -16.0152 -15.9178 -15.9178 -15.0149 -15.0149 -14.9860 -14.9860 -14.3790 -14.3790 -14.3096 -14.3096 -14.2543 -14.2543 -14.2120 -14.2120 -6.4196 -6.4196 -6.1959 -6.1959 -2.5198 -2.5198 -2.3136 -2.3136 -2.0473 -2.0473 -1.8552 -1.8552 -1.6655 -1.6655 -1.4019 -1.4019 -1.1560 -1.1560 -0.5754 -0.5754 -0.1430 -0.1430 0.1913 0.1913 0.3934 0.3934 0.5860 0.5860 0.8854 0.8854 1.0424 1.0424 1.0752 1.0752 1.2548 1.2548 1.4073 1.4073 1.4453 1.4453 1.6176 1.6176 1.7123 1.7123 1.8076 1.8076 1.9211 1.9211 2.0759 2.0759 2.1893 2.1893 6.2628 6.2628 6.6115 6.6115 7.4921 7.4921 8.1083 8.1083 8.3772 8.3772 8.7721 8.7721 9.9650 9.9650 10.9872 10.9872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4645-0.7060 ( 25391 PWs) bands (ev): -39.9029 -39.9029 -39.9014 -39.9014 -39.7926 -39.7926 -39.7844 -39.7844 -39.7783 -39.7783 -39.7711 -39.7711 -16.0065 -16.0065 -15.9240 -15.9240 -15.0203 -15.0203 -14.9856 -14.9856 -14.3740 -14.3740 -14.2937 -14.2937 -14.2646 -14.2646 -14.2224 -14.2224 -6.4018 -6.4018 -6.2055 -6.2055 -2.3651 -2.3651 -2.2924 -2.2924 -2.0206 -2.0206 -1.8827 -1.8827 -1.7661 -1.7661 -1.4546 -1.4546 -1.1451 -1.1451 -0.6468 -0.6468 -0.1275 -0.1275 0.1164 0.1164 0.3283 0.3283 0.5239 0.5239 0.9479 0.9479 1.0836 1.0836 1.1026 1.1026 1.2236 1.2236 1.4004 1.4004 1.5302 1.5302 1.6438 1.6438 1.7561 1.7561 1.8295 1.8295 1.8916 1.8916 1.9471 1.9471 2.2407 2.2407 6.2515 6.2515 6.8181 6.8181 7.5638 7.5638 7.9318 7.9318 8.2443 8.2443 8.7871 8.7871 10.2208 10.2208 10.7020 10.7020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4645-0.4525 ( 25369 PWs) bands (ev): -39.9029 -39.9029 -39.9014 -39.9014 -39.7926 -39.7926 -39.7844 -39.7844 -39.7783 -39.7783 -39.7711 -39.7711 -15.9787 -15.9787 -15.9545 -15.9545 -15.0167 -15.0167 -14.9866 -14.9866 -14.3794 -14.3794 -14.3055 -14.3055 -14.2568 -14.2568 -14.2119 -14.2119 -6.3585 -6.3585 -6.2561 -6.2561 -2.4030 -2.4030 -2.3433 -2.3433 -2.0705 -2.0705 -1.8453 -1.8453 -1.6279 -1.6279 -1.4275 -1.4275 -1.2192 -1.2192 -0.6616 -0.6616 -0.1577 -0.1577 0.2067 0.2067 0.3726 0.3726 0.6268 0.6268 0.9573 0.9573 1.0509 1.0509 1.1401 1.1401 1.2493 1.2493 1.3854 1.3854 1.4365 1.4365 1.5878 1.5878 1.6269 1.6269 1.8246 1.8246 1.8896 1.8896 1.9405 1.9405 2.3634 2.3634 6.4563 6.4563 6.5674 6.5674 7.3220 7.3220 8.0382 8.0382 8.3253 8.3253 9.0033 9.0033 10.3990 10.3990 10.7715 10.7716 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 25415 PWs) bands (ev): -39.9034 -39.9034 -39.9015 -39.9015 -39.7902 -39.7902 -39.7860 -39.7860 -39.7777 -39.7777 -39.7720 -39.7720 -16.0611 -16.0611 -15.9349 -15.9349 -15.0000 -15.0000 -14.9918 -14.9918 -14.3249 -14.3249 -14.2876 -14.2876 -14.2315 -14.2315 -14.2144 -14.2144 -6.4598 -6.4598 -6.1282 -6.1282 -2.6057 -2.6057 -2.3942 -2.3942 -2.2107 -2.2107 -1.9605 -1.9605 -1.6245 -1.6245 -1.5501 -1.5501 -1.2122 -1.2122 -0.6561 -0.6561 0.0495 0.0495 0.2355 0.2355 0.6944 0.6944 0.7008 0.7008 0.9107 0.9107 1.0995 1.0995 1.2552 1.2552 1.2662 1.2662 1.3964 1.3964 1.4864 1.4864 1.5811 1.5811 1.6655 1.6655 1.7182 1.7182 1.7841 1.7841 1.9423 1.9423 2.1917 2.1917 6.6711 6.6711 6.9950 6.9950 7.6641 7.6641 7.8042 7.8042 8.4049 8.4049 8.6819 8.6819 9.0993 9.0993 10.2171 10.2171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2534 ( 25417 PWs) bands (ev): -39.9034 -39.9034 -39.9015 -39.9015 -39.7901 -39.7901 -39.7860 -39.7860 -39.7777 -39.7777 -39.7720 -39.7720 -16.0445 -16.0445 -15.9482 -15.9482 -15.0049 -15.0049 -14.9922 -14.9922 -14.3225 -14.3225 -14.2862 -14.2862 -14.2341 -14.2341 -14.2176 -14.2176 -6.4293 -6.4293 -6.1424 -6.1424 -2.4751 -2.4751 -2.3281 -2.3281 -2.2196 -2.2196 -1.9393 -1.9393 -1.6518 -1.6518 -1.5599 -1.5599 -1.3315 -1.3315 -0.7946 -0.7946 0.0141 0.0141 0.2525 0.2525 0.6362 0.6362 0.7144 0.7144 0.9032 0.9032 1.1114 1.1114 1.1563 1.1563 1.2605 1.2605 1.4059 1.4059 1.4639 1.4639 1.6329 1.6329 1.6996 1.6996 1.7315 1.7315 1.8175 1.8175 1.8763 1.8763 2.3314 2.3314 6.6546 6.6546 7.0509 7.0509 7.5793 7.5793 7.8343 7.8343 8.1834 8.1834 8.9537 8.9537 9.2851 9.2851 10.3536 10.3536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.5069 ( 25436 PWs) bands (ev): -39.9034 -39.9034 -39.9015 -39.9015 -39.7901 -39.7901 -39.7859 -39.7859 -39.7777 -39.7777 -39.7720 -39.7720 -16.0198 -16.0198 -15.9696 -15.9696 -15.0091 -15.0091 -14.9933 -14.9933 -14.3200 -14.3200 -14.2837 -14.2837 -14.2394 -14.2394 -14.2192 -14.2192 -6.3953 -6.3953 -6.1601 -6.1601 -2.2837 -2.2837 -2.2553 -2.2553 -2.2363 -2.2363 -1.9256 -1.9256 -1.7030 -1.7030 -1.5805 -1.5805 -1.4552 -1.4552 -0.9436 -0.9436 -0.0078 -0.0078 0.2641 0.2641 0.5944 0.5944 0.6925 0.6925 0.8763 0.8763 1.1115 1.1115 1.1359 1.1359 1.3095 1.3095 1.3267 1.3267 1.4714 1.4714 1.6557 1.6557 1.7216 1.7216 1.7403 1.7403 1.8163 1.8163 1.8880 1.8880 2.4411 2.4411 6.6319 6.6319 7.1383 7.1383 7.4771 7.4771 7.8659 7.8659 8.0297 8.0297 9.1656 9.1656 9.5018 9.5018 10.6652 10.6652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2322-0.0995 ( 25404 PWs) bands (ev): -39.9032 -39.9032 -39.9015 -39.9015 -39.7907 -39.7907 -39.7860 -39.7860 -39.7773 -39.7773 -39.7720 -39.7720 -16.0378 -16.0378 -15.9342 -15.9342 -15.0034 -15.0034 -14.9920 -14.9920 -14.3467 -14.3467 -14.3104 -14.3104 -14.2354 -14.2354 -14.2037 -14.2037 -6.4274 -6.4274 -6.1584 -6.1584 -2.5780 -2.5780 -2.4036 -2.4036 -2.1435 -2.1435 -1.9843 -1.9843 -1.5453 -1.5453 -1.4185 -1.4185 -1.2357 -1.2357 -0.6603 -0.6603 -0.0674 -0.0674 0.3048 0.3048 0.5393 0.5393 0.7212 0.7212 0.8773 0.8773 1.0835 1.0835 1.1844 1.1844 1.2639 1.2639 1.4056 1.4056 1.4739 1.4739 1.4874 1.4874 1.6220 1.6220 1.7845 1.7845 1.9033 1.9033 1.9189 1.9189 2.2439 2.2439 6.5164 6.5164 6.8029 6.8029 7.4791 7.4791 8.0682 8.0682 8.4114 8.4114 8.9045 8.9045 9.4215 9.4215 10.4067 10.4067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2322 0.1539 ( 25408 PWs) bands (ev): -39.9032 -39.9032 -39.9015 -39.9015 -39.7908 -39.7908 -39.7860 -39.7860 -39.7773 -39.7773 -39.7720 -39.7720 -16.0359 -16.0359 -15.9341 -15.9341 -15.0068 -15.0068 -14.9913 -14.9913 -14.3440 -14.3440 -14.3011 -14.3011 -14.2430 -14.2430 -14.2092 -14.2092 -6.4270 -6.4270 -6.1528 -6.1528 -2.5293 -2.5293 -2.3251 -2.3251 -2.1285 -2.1285 -1.9049 -1.9049 -1.6190 -1.6190 -1.4737 -1.4737 -1.3433 -1.3433 -0.7290 -0.7290 -0.0112 -0.0112 0.1980 0.1980 0.4934 0.4934 0.7277 0.7277 0.9570 0.9570 1.0667 1.0667 1.1657 1.1657 1.2588 1.2588 1.3997 1.3997 1.4818 1.4818 1.5716 1.5716 1.6759 1.6759 1.7930 1.7930 1.8541 1.8541 1.9140 1.9140 2.2377 2.2377 6.6007 6.6007 6.8536 6.8536 7.4828 7.4828 7.9050 7.9050 8.4374 8.4374 8.8583 8.8583 9.4810 9.4810 10.6507 10.6507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2322-0.6064 ( 25416 PWs) bands (ev): -39.9032 -39.9032 -39.9015 -39.9015 -39.7907 -39.7907 -39.7860 -39.7860 -39.7774 -39.7774 -39.7720 -39.7720 -16.0102 -16.0102 -15.9560 -15.9560 -15.0116 -15.0116 -14.9926 -14.9926 -14.3438 -14.3438 -14.3022 -14.3022 -14.2416 -14.2416 -14.2119 -14.2119 -6.3845 -6.3845 -6.1772 -6.1772 -2.3268 -2.3268 -2.2755 -2.2755 -2.1390 -2.1390 -1.8871 -1.8871 -1.7091 -1.7091 -1.5047 -1.5047 -1.4077 -1.4077 -0.8806 -0.8806 -0.0359 -0.0359 0.1787 0.1787 0.4424 0.4424 0.7469 0.7469 0.8922 0.8922 1.0611 1.0611 1.1869 1.1869 1.3109 1.3109 1.3511 1.3511 1.4759 1.4759 1.6296 1.6296 1.7183 1.7183 1.7869 1.7869 1.8243 1.8243 1.8422 1.8422 2.3796 2.3796 6.6357 6.6357 6.9676 6.9676 7.3400 7.3400 7.9497 7.9497 8.2056 8.2056 9.1231 9.1231 9.8555 9.8555 10.6510 10.6510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2322-0.3530 ( 25404 PWs) bands (ev): -39.9032 -39.9032 -39.9015 -39.9015 -39.7907 -39.7907 -39.7860 -39.7860 -39.7774 -39.7774 -39.7720 -39.7720 -16.0129 -16.0129 -15.9553 -15.9553 -15.0086 -15.0086 -14.9929 -14.9929 -14.3462 -14.3462 -14.3119 -14.3119 -14.2336 -14.2336 -14.2066 -14.2066 -6.3838 -6.3838 -6.1840 -6.1840 -2.4054 -2.4054 -2.3462 -2.3462 -2.1810 -2.1810 -1.9644 -1.9644 -1.5800 -1.5800 -1.4448 -1.4448 -1.3239 -1.3239 -0.8086 -0.8086 -0.0907 -0.0907 0.2852 0.2852 0.4828 0.4828 0.7538 0.7538 0.8347 0.8347 1.0957 1.0957 1.1992 1.1992 1.2524 1.2524 1.3917 1.3917 1.4494 1.4494 1.5854 1.5854 1.6011 1.6011 1.7893 1.7893 1.8319 1.8319 1.9091 1.9091 2.3887 2.3887 6.5143 6.5143 7.0014 7.0014 7.3086 7.3086 8.0313 8.0313 8.2632 8.2632 9.1369 9.1369 9.7615 9.7615 10.4711 10.4711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4645-0.1991 ( 25401 PWs) bands (ev): -39.9026 -39.9026 -39.9016 -39.9016 -39.7916 -39.7916 -39.7861 -39.7861 -39.7768 -39.7768 -39.7720 -39.7720 -15.9862 -15.9862 -15.9457 -15.9457 -15.0095 -15.0095 -14.9925 -14.9925 -14.3853 -14.3853 -14.3402 -14.3402 -14.2308 -14.2308 -14.2016 -14.2016 -6.3445 -6.3445 -6.2390 -6.2390 -2.4874 -2.4874 -2.4152 -2.4152 -2.1006 -2.1006 -1.9583 -1.9583 -1.4055 -1.4055 -1.3236 -1.3236 -1.1886 -1.1886 -0.6676 -0.6676 -0.1905 -0.1905 0.2464 0.2464 0.4949 0.4949 0.7178 0.7178 0.7856 0.7856 0.9721 0.9721 1.1074 1.1074 1.1716 1.1716 1.2988 1.2988 1.5581 1.5581 1.5840 1.5840 1.6569 1.6569 1.7246 1.7246 1.8323 1.8323 2.0758 2.0758 2.3004 2.3004 6.3303 6.3303 6.7839 6.7839 7.1358 7.1358 8.2140 8.2140 8.5461 8.5461 9.1153 9.1153 10.2582 10.2582 10.3458 10.3458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4645 0.0544 ( 25395 PWs) bands (ev): -39.9026 -39.9026 -39.9016 -39.9016 -39.7917 -39.7917 -39.7861 -39.7861 -39.7768 -39.7768 -39.7719 -39.7719 -15.9997 -15.9997 -15.9306 -15.9306 -15.0123 -15.0123 -14.9917 -14.9917 -14.3828 -14.3828 -14.3317 -14.3317 -14.2371 -14.2371 -14.2068 -14.2068 -6.3709 -6.3709 -6.2101 -6.2101 -2.5019 -2.5019 -2.3423 -2.3423 -2.0291 -2.0291 -1.8932 -1.8932 -1.5619 -1.5619 -1.3686 -1.3686 -1.2213 -1.2213 -0.7018 -0.7018 -0.1413 -0.1413 0.2352 0.2352 0.4135 0.4135 0.6720 0.6720 0.8362 0.8362 1.0085 1.0085 1.1021 1.1021 1.1359 1.1359 1.3245 1.3245 1.5591 1.5591 1.6208 1.6208 1.6983 1.6983 1.7665 1.7665 1.8498 1.8498 2.1118 2.1118 2.1794 2.1794 6.3517 6.3517 6.8095 6.8095 7.2709 7.2709 8.0159 8.0159 8.6318 8.6318 8.9310 8.9310 10.1507 10.1507 10.8004 10.8004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4645-0.7060 ( 25394 PWs) bands (ev): -39.9026 -39.9026 -39.9016 -39.9016 -39.7917 -39.7917 -39.7861 -39.7861 -39.7768 -39.7768 -39.7719 -39.7719 -15.9930 -15.9930 -15.9345 -15.9345 -15.0162 -15.0162 -14.9918 -14.9918 -14.3806 -14.3806 -14.3295 -14.3295 -14.2363 -14.2363 -14.2132 -14.2132 -6.3561 -6.3561 -6.2155 -6.2155 -2.3764 -2.3764 -2.3124 -2.3124 -1.9924 -1.9924 -1.8736 -1.8736 -1.6805 -1.6805 -1.4314 -1.4314 -1.2323 -1.2323 -0.7873 -0.7873 -0.1135 -0.1135 0.1597 0.1597 0.3725 0.3725 0.6523 0.6523 0.8684 0.8684 1.0419 1.0419 1.0565 1.0565 1.1761 1.1761 1.3227 1.3227 1.5794 1.5794 1.6514 1.6514 1.7184 1.7184 1.7902 1.7902 1.8525 1.8525 2.0217 2.0217 2.2266 2.2266 6.4047 6.4047 6.9402 6.9402 7.2665 7.2665 7.8923 7.8923 8.5321 8.5321 8.9763 8.9763 10.3923 10.3924 10.7835 10.7835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4645-0.4525 ( 25387 PWs) bands (ev): -39.9026 -39.9026 -39.9016 -39.9016 -39.7916 -39.7916 -39.7861 -39.7861 -39.7768 -39.7768 -39.7719 -39.7719 -15.9732 -15.9732 -15.9560 -15.9560 -15.0135 -15.0135 -14.9925 -14.9925 -14.3836 -14.3836 -14.3379 -14.3379 -14.2307 -14.2307 -14.2070 -14.2070 -6.3230 -6.3230 -6.2511 -6.2511 -2.4133 -2.4133 -2.3497 -2.3497 -2.0820 -2.0820 -1.9040 -1.9040 -1.5408 -1.5408 -1.3748 -1.3748 -1.2190 -1.2190 -0.7367 -0.7367 -0.1688 -0.1688 0.1789 0.1789 0.4361 0.4361 0.7288 0.7288 0.8113 0.8113 0.9692 0.9692 1.1141 1.1141 1.2274 1.2274 1.2752 1.2752 1.5478 1.5478 1.6500 1.6500 1.6893 1.6893 1.7525 1.7525 1.7873 1.7873 2.0253 2.0253 2.3225 2.3225 6.3969 6.3969 6.8641 6.8641 7.1410 7.1410 8.1191 8.1191 8.4860 8.4860 9.1285 9.1285 10.3825 10.3825 10.6680 10.6680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 25394 PWs) bands (ev): -39.9024 -39.9024 -39.9024 -39.9024 -39.7883 -39.7883 -39.7883 -39.7883 -39.7746 -39.7746 -39.7746 -39.7746 -15.9987 -15.9987 -15.9987 -15.9987 -14.9983 -14.9983 -14.9983 -14.9983 -14.2907 -14.2907 -14.2907 -14.2907 -14.2371 -14.2371 -14.2371 -14.2371 -6.2839 -6.2839 -6.2839 -6.2839 -2.4844 -2.4844 -2.4844 -2.4844 -2.0420 -2.0420 -2.0420 -2.0420 -1.7139 -1.7139 -1.7139 -1.7139 -0.9276 -0.9276 -0.9276 -0.9276 0.2795 0.2795 0.2795 0.2795 0.6242 0.6242 0.6242 0.6242 1.0295 1.0295 1.0295 1.0295 1.2198 1.2198 1.2198 1.2198 1.4386 1.4386 1.4386 1.4386 1.6605 1.6605 1.6605 1.6605 1.7132 1.7132 1.7132 1.7132 2.0020 2.0020 2.0020 2.0020 7.0461 7.0461 7.0461 7.0461 7.4936 7.4936 7.4936 7.4936 8.7026 8.7026 8.7026 8.7026 9.6593 9.6593 9.6593 9.6593 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2534 ( 25390 PWs) bands (ev): -39.9024 -39.9024 -39.9024 -39.9024 -39.7883 -39.7883 -39.7883 -39.7883 -39.7746 -39.7746 -39.7746 -39.7746 -15.9959 -15.9959 -15.9959 -15.9959 -15.0015 -15.0015 -15.0014 -15.0014 -14.2970 -14.2970 -14.2961 -14.2961 -14.2335 -14.2335 -14.2325 -14.2325 -6.2718 -6.2718 -6.2717 -6.2717 -2.4023 -2.4023 -2.3907 -2.3907 -2.1089 -2.1089 -2.0681 -2.0681 -1.6833 -1.6833 -1.6319 -1.6319 -1.0648 -1.0648 -1.0391 -1.0391 0.2064 0.2064 0.2085 0.2085 0.6269 0.6269 0.6282 0.6282 1.0460 1.0460 1.0482 1.0482 1.1945 1.1945 1.1986 1.1986 1.4006 1.4006 1.4038 1.4038 1.6394 1.6394 1.6413 1.6413 1.7459 1.7459 1.7477 1.7477 2.0949 2.0949 2.0977 2.0977 6.8775 6.8775 6.9059 6.9059 7.6249 7.6249 7.6579 7.6579 8.7335 8.7335 8.7479 8.7479 9.8456 9.8456 9.8492 9.8492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.5069 ( 25420 PWs) bands (ev): -39.9024 -39.9024 -39.9024 -39.9024 -39.7883 -39.7883 -39.7883 -39.7883 -39.7747 -39.7747 -39.7747 -39.7747 -15.9930 -15.9930 -15.9930 -15.9930 -15.0047 -15.0047 -15.0047 -15.0047 -14.3019 -14.3019 -14.3019 -14.3019 -14.2295 -14.2295 -14.2295 -14.2295 -6.2596 -6.2596 -6.2596 -6.2596 -2.2938 -2.2938 -2.2938 -2.2938 -2.1193 -2.1193 -2.1193 -2.1193 -1.6215 -1.6215 -1.6215 -1.6215 -1.1832 -1.1832 -1.1832 -1.1832 0.1401 0.1401 0.1401 0.1401 0.6281 0.6281 0.6281 0.6281 1.0365 1.0365 1.0365 1.0365 1.2178 1.2178 1.2178 1.2178 1.3469 1.3469 1.3469 1.3469 1.6527 1.6527 1.6527 1.6527 1.7586 1.7586 1.7586 1.7586 2.1775 2.1775 2.1775 2.1775 6.7892 6.7892 6.7892 6.7892 7.7358 7.7358 7.7358 7.7358 8.7874 8.7874 8.7874 8.7874 10.0763 10.0763 10.0763 10.0763 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 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0.9233 1.1890 1.1890 1.1933 1.1933 1.4049 1.4049 1.4106 1.4106 1.6488 1.6488 1.6494 1.6494 1.7721 1.7721 1.7724 1.7724 2.0653 2.0653 2.0733 2.0733 6.7294 6.7294 6.7807 6.7807 7.6475 7.6475 7.6656 7.6656 8.7921 8.7921 8.8427 8.8427 9.9390 9.9390 9.9425 9.9425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2322 0.1539 ( 25428 PWs) bands (ev): -39.9023 -39.9023 -39.9023 -39.9023 -39.7886 -39.7886 -39.7886 -39.7886 -39.7744 -39.7744 -39.7744 -39.7744 -15.9850 -15.9850 -15.9842 -15.9842 -15.0017 -15.0017 -15.0014 -15.0014 -14.3240 -14.3240 -14.3223 -14.3223 -14.2257 -14.2257 -14.2248 -14.2248 -6.2768 -6.2768 -6.2765 -6.2765 -2.4398 -2.4398 -2.4052 -2.4052 -2.0204 -2.0204 -1.9885 -1.9885 -1.6113 -1.6113 -1.5990 -1.5990 -1.0678 -1.0678 -1.0427 -1.0427 0.1658 0.1658 0.1703 0.1703 0.6185 0.6185 0.6263 0.6263 0.9768 0.9768 0.9800 0.9800 1.1890 1.1890 1.1901 1.1901 1.4005 1.4005 1.4048 1.4048 1.6779 1.6779 1.6786 1.6786 1.7567 1.7567 1.7595 1.7595 2.0688 2.0688 2.0784 2.0784 6.8950 6.8950 6.9212 6.9212 7.4404 7.4404 7.4556 7.4556 8.8062 8.8062 8.8844 8.8844 10.1438 10.1438 10.1569 10.1569 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 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1.2258 1.2277 1.2277 1.3232 1.3232 1.3278 1.3278 1.6978 1.6978 1.6987 1.6987 1.7658 1.7658 1.7684 1.7684 2.1554 2.1554 2.1591 2.1591 6.7903 6.7903 6.8082 6.8082 7.5776 7.5776 7.6043 7.6043 8.8473 8.8473 8.9102 8.9102 10.3784 10.3784 10.3969 10.3969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2322-0.3530 ( 25436 PWs) bands (ev): -39.9023 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1.0796 1.0796 1.4244 1.4244 1.4280 1.4280 1.6547 1.6547 1.6575 1.6575 1.7666 1.7666 1.7706 1.7706 2.1819 2.1819 2.1853 2.1853 6.5153 6.5153 6.5366 6.5366 7.7152 7.7152 7.7216 7.7216 8.9766 8.9766 8.9851 8.9851 10.4186 10.4186 10.4550 10.4550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4645 0.0544 ( 25372 PWs) bands (ev): -39.9021 -39.9021 -39.9021 -39.9021 -39.7891 -39.7891 -39.7891 -39.7891 -39.7741 -39.7741 -39.7741 -39.7741 -15.9641 -15.9641 -15.9635 -15.9635 -15.0037 -15.0037 -15.0034 -15.0034 -14.3693 -14.3693 -14.3676 -14.3676 -14.2131 -14.2131 -14.2118 -14.2118 -6.2733 -6.2733 -6.2732 -6.2732 -2.4485 -2.4485 -2.4122 -2.4122 -1.9733 -1.9733 -1.9619 -1.9619 -1.4403 -1.4403 -1.3692 -1.3692 -1.0806 -1.0806 -1.0429 -1.0429 0.0332 0.0332 0.0346 0.0346 0.6197 0.6197 0.6223 0.6223 0.8969 0.8969 0.8985 0.8985 1.0813 1.0813 1.0838 1.0838 1.4215 1.4215 1.4226 1.4226 1.6460 1.6460 1.6472 1.6472 1.8095 1.8095 1.8110 1.8110 2.1379 2.1379 2.1447 2.1447 6.6333 6.6333 6.6465 6.6465 7.5596 7.5596 7.5687 7.5687 8.9775 8.9775 9.0168 9.0168 10.5669 10.5669 10.5690 10.5690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4645-0.7060 ( 25402 PWs) bands (ev): -39.9021 -39.9021 -39.9021 -39.9021 -39.7891 -39.7891 -39.7891 -39.7891 -39.7741 -39.7741 -39.7741 -39.7741 -15.9625 -15.9625 -15.9620 -15.9620 -15.0051 -15.0051 -15.0050 -15.0050 -14.3699 -14.3699 -14.3695 -14.3695 -14.2126 -14.2126 -14.2124 -14.2124 -6.2679 -6.2679 -6.2677 -6.2677 -2.3642 -2.3642 -2.3625 -2.3625 -1.9355 -1.9355 -1.9235 -1.9235 -1.4913 -1.4913 -1.4074 -1.4074 -1.2026 -1.2026 -1.1225 -1.1225 0.0224 0.0224 0.0239 0.0239 0.5972 0.5972 0.6026 0.6026 0.9129 0.9129 0.9177 0.9177 1.0865 1.0865 1.0906 1.0906 1.3932 1.3932 1.3982 1.3982 1.6660 1.6660 1.6666 1.6666 1.8408 1.8408 1.8437 1.8437 2.1334 2.1334 2.1359 2.1359 6.7277 6.7277 6.7423 6.7423 7.4698 7.4698 7.4749 7.4749 8.9974 8.9974 9.0244 9.0244 10.8810 10.8810 10.8890 10.8890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4645-0.4525 ( 25408 PWs) bands (ev): -39.9021 -39.9021 -39.9021 -39.9021 -39.7891 -39.7891 -39.7891 -39.7891 -39.7742 -39.7742 -39.7742 -39.7742 -15.9627 -15.9627 -15.9623 -15.9623 -15.0045 -15.0045 -15.0044 -15.0044 -14.3740 -14.3740 -14.3738 -14.3738 -14.2088 -14.2088 -14.2080 -14.2080 -6.2666 -6.2666 -6.2664 -6.2664 -2.4095 -2.4095 -2.3854 -2.3854 -2.0316 -2.0316 -2.0123 -2.0123 -1.4282 -1.4282 -1.3430 -1.3430 -1.0745 -1.0745 -0.9893 -0.9893 -0.0211 -0.0211 -0.0206 -0.0206 0.6579 0.6579 0.6634 0.6634 0.8326 0.8326 0.8377 0.8377 1.0870 1.0870 1.0924 1.0924 1.4013 1.4013 1.4077 1.4077 1.6773 1.6773 1.6787 1.6787 1.7859 1.7859 1.7905 1.7905 2.1790 2.1790 2.1791 2.1791 6.5812 6.5812 6.6036 6.6036 7.6571 7.6571 7.6663 7.6663 8.9951 8.9951 8.9982 8.9982 10.6507 10.6507 10.7186 10.7186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.6463 ev ! total energy = -408.78752173 Ry Harris-Foulkes estimate = -408.78752173 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -201.45327554 Ry hartree contribution = 132.09004210 Ry xc contribution = -117.25987761 Ry ewald contribution = -222.16441068 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file Li3TeHO4.save init_run : 12.17s CPU 12.40s WALL ( 1 calls) electrons : 499.89s CPU 503.81s WALL ( 1 calls) Called by init_run: wfcinit : 11.62s CPU 11.78s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 432.55s CPU 435.91s WALL ( 19 calls) sum_band : 65.46s CPU 65.96s WALL ( 19 calls) v_of_rho : 0.25s CPU 0.24s WALL ( 20 calls) v_h : 0.04s CPU 0.02s WALL ( 20 calls) v_xc : 0.21s CPU 0.21s WALL ( 20 calls) newd : 1.47s CPU 1.50s WALL ( 20 calls) mix_rho : 0.19s CPU 0.20s WALL ( 19 calls) Called by c_bands: init_us_2 : 1.24s CPU 1.15s WALL ( 1287 calls) cegterg : 421.66s CPU 424.90s WALL ( 627 calls) Called by sum_band: sum_band:bec : 2.52s CPU 2.51s WALL ( 627 calls) addusdens : 1.16s CPU 1.19s WALL ( 19 calls) Called by *egterg: h_psi : 317.50s CPU 320.50s WALL ( 2435 calls) s_psi : 11.75s CPU 11.84s WALL ( 2435 calls) g_psi : 0.41s CPU 0.46s WALL ( 1775 calls) cdiaghg : 57.54s CPU 57.65s WALL ( 2402 calls) cegterg:over : 16.03s CPU 16.07s WALL ( 1775 calls) cegterg:upda : 12.52s CPU 12.56s WALL ( 1775 calls) cegterg:last : 4.46s CPU 4.51s WALL ( 628 calls) cdiaghg:chol : 2.21s CPU 2.24s WALL ( 2402 calls) cdiaghg:inve : 1.59s CPU 1.56s WALL ( 2402 calls) cdiaghg:para : 3.62s CPU 3.63s WALL ( 4804 calls) Called by h_psi: h_psi:vloc : 289.15s CPU 291.98s WALL ( 2435 calls) h_psi:vnl : 27.74s CPU 27.76s WALL ( 2435 calls) add_vuspsi : 12.70s CPU 12.75s WALL ( 2435 calls) General routines calbec : 20.43s CPU 20.47s WALL ( 3062 calls) fft : 0.41s CPU 0.40s WALL ( 376 calls) fftw : 329.11s CPU 332.51s WALL ( 775828 calls) Parallel routines fft_scatter : 183.39s CPU 184.56s WALL ( 776204 calls) PWSCF : 8m48.11s CPU 8m55.74s WALL This run was terminated on: 0:49:52 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=