Program PWSCF v.5.4.0 starts on 11Feb2017 at 14:54:26 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 63 36 10 3179 1399 216 Max 64 37 11 3184 1417 221 Sum 2287 1325 389 114497 50561 7843 bravais-lattice index = 14 lattice parameter (alat) = 7.3599 a.u. unit-cell volume = 1163.1753 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 7.359916 celldm(2)= 1.634452 celldm(3)= 1.785067 celldm(4)= 0.000000 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 1.634452 0.000000 ) a(3) = ( 0.000000 0.000000 1.785067 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.611826 -0.000000 ) b(3) = ( 0.000000 0.000000 0.560203 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 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 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) H 1.00 1.00790 H( 1.00) O 6.00 15.99940 O( 1.00) 2 Sym. Ops. (no inversion) found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 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 s 2 inv. 180 deg rotation - cart. axis [1,0,0] -s -2 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1400508), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.2801015), wk = 0.0089286 k( 4) = ( 0.0000000 0.1529565 -0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.1529565 0.1400508), wk = 0.0178571 k( 6) = ( 0.0000000 0.1529565 -0.2801015), wk = 0.0178571 k( 7) = ( 0.0000000 -0.3059129 0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 -0.3059129 0.1400508), wk = 0.0178571 k( 9) = ( 0.0000000 -0.3059129 -0.2801015), wk = 0.0089286 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0178571 k( 11) = ( 0.1428571 -0.0000000 0.1400508), wk = 0.0357143 k( 12) = ( 0.1428571 -0.0000000 -0.2801015), wk = 0.0178571 k( 13) = ( 0.1428571 0.1529565 -0.0000000), wk = 0.0357143 k( 14) = ( 0.1428571 0.1529565 0.1400508), wk = 0.0357143 k( 15) = ( 0.1428571 0.1529565 -0.2801015), wk = 0.0357143 k( 16) = ( 0.1428571 -0.3059129 0.0000000), wk = 0.0178571 k( 17) = ( 0.1428571 -0.3059129 0.1400508), wk = 0.0357143 k( 18) = ( 0.1428571 -0.3059129 -0.2801015), wk = 0.0178571 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0178571 k( 20) = ( 0.2857143 -0.0000000 0.1400508), wk = 0.0357143 k( 21) = ( 0.2857143 -0.0000000 -0.2801015), wk = 0.0178571 k( 22) = ( 0.2857143 0.1529565 -0.0000000), wk = 0.0357143 k( 23) = ( 0.2857143 0.1529565 0.1400508), wk = 0.0357143 k( 24) = ( 0.2857143 0.1529565 -0.2801015), wk = 0.0357143 k( 25) = ( 0.2857143 -0.3059129 0.0000000), wk = 0.0178571 k( 26) = ( 0.2857143 -0.3059129 0.1400508), wk = 0.0357143 k( 27) = ( 0.2857143 -0.3059129 -0.2801015), wk = 0.0178571 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0178571 k( 29) = ( 0.4285714 -0.0000000 0.1400508), wk = 0.0357143 k( 30) = ( 0.4285714 -0.0000000 -0.2801015), wk = 0.0178571 k( 31) = ( 0.4285714 0.1529565 -0.0000000), wk = 0.0357143 k( 32) = ( 0.4285714 0.1529565 0.1400508), wk = 0.0357143 k( 33) = ( 0.4285714 0.1529565 -0.2801015), wk = 0.0357143 k( 34) = ( 0.4285714 -0.3059129 -0.0000000), wk = 0.0178571 k( 35) = ( 0.4285714 -0.3059129 0.1400508), wk = 0.0357143 k( 36) = ( 0.4285714 -0.3059129 -0.2801015), wk = 0.0178571 k( 37) = ( 0.0000000 0.1529565 -0.1400508), wk = 0.0178571 k( 38) = ( -0.1428571 0.1529565 -0.1400508), wk = 0.0357143 k( 39) = ( -0.2857143 0.1529565 -0.1400508), wk = 0.0357143 k( 40) = ( -0.4285714 0.1529565 -0.1400508), wk = 0.0357143 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0089286 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0178571 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0178571 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0178571 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0089286 k( 10) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0178571 k( 11) = ( 0.1428571 0.0000000 0.2500000), wk = 0.0357143 k( 12) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0178571 k( 13) = ( 0.1428571 0.2500000 0.0000000), wk = 0.0357143 k( 14) = ( 0.1428571 0.2500000 0.2500000), wk = 0.0357143 k( 15) = ( 0.1428571 0.2500000 -0.5000000), wk = 0.0357143 k( 16) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0178571 k( 17) = ( 0.1428571 -0.5000000 0.2500000), wk = 0.0357143 k( 18) = ( 0.1428571 -0.5000000 -0.5000000), wk = 0.0178571 k( 19) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0178571 k( 20) = ( 0.2857143 0.0000000 0.2500000), wk = 0.0357143 k( 21) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0178571 k( 22) = ( 0.2857143 0.2500000 0.0000000), wk = 0.0357143 k( 23) = ( 0.2857143 0.2500000 0.2500000), wk = 0.0357143 k( 24) = ( 0.2857143 0.2500000 -0.5000000), wk = 0.0357143 k( 25) = ( 0.2857143 -0.5000000 0.0000000), wk = 0.0178571 k( 26) = ( 0.2857143 -0.5000000 0.2500000), wk = 0.0357143 k( 27) = ( 0.2857143 -0.5000000 -0.5000000), wk = 0.0178571 k( 28) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0178571 k( 29) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0357143 k( 30) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0178571 k( 31) = ( 0.4285714 0.2500000 0.0000000), wk = 0.0357143 k( 32) = ( 0.4285714 0.2500000 0.2500000), wk = 0.0357143 k( 33) = ( 0.4285714 0.2500000 -0.5000000), wk = 0.0357143 k( 34) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0178571 k( 35) = ( 0.4285714 -0.5000000 0.2500000), wk = 0.0357143 k( 36) = ( 0.4285714 -0.5000000 -0.5000000), wk = 0.0178571 k( 37) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0178571 k( 38) = ( -0.1428571 0.2500000 -0.2500000), wk = 0.0357143 k( 39) = ( -0.2857143 0.2500000 -0.2500000), wk = 0.0357143 k( 40) = ( -0.4285714 0.2500000 -0.2500000), wk = 0.0357143 Dense grid: 114497 G-vectors FFT dimensions: ( 45, 72, 75) Smooth grid: 50561 G-vectors FFT dimensions: ( 36, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 376, 76) NL pseudopotentials 0.49 Mb ( 188, 170) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.02 Mb ( 3182) G-vector shells 0.01 Mb ( 1623) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.74 Mb ( 376, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.39 Mb ( 170, 2, 76) Arrays for rho mixing 1.19 Mb ( 9720, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.96584, renormalised to 64.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 total cpu time spent up to now is 22.0 secs total energy = -328.90642205 Ry Harris-Foulkes estimate = -330.97881926 Ry estimated scf accuracy < 2.86010043 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-03, avg # of iterations = 4.1 total cpu time spent up to now is 36.3 secs total energy = -329.35678316 Ry Harris-Foulkes estimate = -331.33082989 Ry estimated scf accuracy < 4.38271060 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-03, avg # of iterations = 4.2 total cpu time spent up to now is 48.1 secs total energy = -330.13493239 Ry Harris-Foulkes estimate = -330.21274074 Ry estimated scf accuracy < 0.18970528 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 4.2 total cpu time spent up to now is 61.7 secs total energy = -330.27363924 Ry Harris-Foulkes estimate = -330.29211971 Ry estimated scf accuracy < 0.05597739 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-05, avg # of iterations = 3.3 total cpu time spent up to now is 72.0 secs total energy = -330.27657035 Ry Harris-Foulkes estimate = -330.28071768 Ry estimated scf accuracy < 0.01197967 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-05, avg # of iterations = 4.9 total cpu time spent up to now is 85.2 secs total energy = -330.27921251 Ry Harris-Foulkes estimate = -330.27961681 Ry estimated scf accuracy < 0.00141579 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-06, avg # of iterations = 5.1 total cpu time spent up to now is 96.8 secs total energy = -330.27912606 Ry Harris-Foulkes estimate = -330.27933117 Ry estimated scf accuracy < 0.00053822 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-07, avg # of iterations = 3.3 total cpu time spent up to now is 108.6 secs total energy = -330.27926355 Ry Harris-Foulkes estimate = -330.27926734 Ry estimated scf accuracy < 0.00001112 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-08, avg # of iterations = 4.0 total cpu time spent up to now is 122.7 secs total energy = -330.27927049 Ry Harris-Foulkes estimate = -330.27927181 Ry estimated scf accuracy < 0.00000527 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-09, avg # of iterations = 3.0 total cpu time spent up to now is 133.2 secs total energy = -330.27927033 Ry Harris-Foulkes estimate = -330.27927100 Ry estimated scf accuracy < 0.00000225 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-09, avg # of iterations = 3.0 total cpu time spent up to now is 144.0 secs total energy = -330.27927046 Ry Harris-Foulkes estimate = -330.27927064 Ry estimated scf accuracy < 0.00000040 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-10, avg # of iterations = 3.4 total cpu time spent up to now is 156.7 secs total energy = -330.27927060 Ry Harris-Foulkes estimate = -330.27927062 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 3.0 total cpu time spent up to now is 167.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6307 PWs) bands (ev): -21.0576 -21.0576 -20.9586 -20.9586 -15.5434 -15.5434 -15.4828 -15.4828 -13.7266 -13.7266 -13.7212 -13.7212 -13.5403 -13.5403 -13.4553 -13.4553 -7.5721 -7.5721 -7.4657 -7.4657 -5.7931 -5.7931 -5.5404 -5.5404 -5.4165 -5.4165 -5.3038 -5.3038 -3.0013 -3.0013 -2.9742 -2.9742 -1.6461 -1.6461 -0.9499 -0.9499 -0.5869 -0.5869 -0.5049 -0.5049 0.0796 0.0796 0.3759 0.3759 1.9581 1.9581 2.1238 2.1238 2.2224 2.2224 2.6944 2.6944 2.7108 2.7108 2.7357 2.7357 2.8307 2.8307 3.0897 3.0897 3.3879 3.3879 3.4753 3.4753 7.9047 7.9047 8.9588 8.9588 9.9840 9.9840 10.1027 10.1027 10.8701 10.8701 10.8981 10.8981 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 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 0.1401 ( 6309 PWs) bands (ev): -21.0432 -21.0432 -20.9733 -20.9733 -15.5361 -15.5361 -15.4935 -15.4935 -13.7210 -13.7210 -13.7176 -13.7176 -13.5313 -13.5313 -13.4686 -13.4686 -7.5565 -7.5565 -7.4812 -7.4812 -5.7583 -5.7583 -5.5788 -5.5788 -5.4019 -5.4019 -5.3197 -5.3197 -2.9981 -2.9981 -2.9790 -2.9790 -1.5296 -1.5296 -1.0006 -1.0006 -0.6174 -0.6174 -0.5024 -0.5024 0.0636 0.0636 0.2899 0.2899 1.9957 1.9957 2.1032 2.1032 2.3144 2.3144 2.6942 2.6942 2.7066 2.7066 2.7140 2.7141 2.9141 2.9141 3.0943 3.0943 3.2887 3.2887 3.3597 3.3597 8.2888 8.2888 9.1592 9.1592 9.4493 9.4493 10.3752 10.3752 10.5349 10.5349 10.9586 10.9586 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 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 0.0000-0.2801 ( 6348 PWs) bands (ev): -21.0084 -21.0084 -21.0084 -21.0084 -15.5165 -15.5165 -15.5165 -15.5165 -13.7152 -13.7152 -13.7151 -13.7151 -13.5017 -13.5017 -13.5017 -13.5017 -7.5188 -7.5188 -7.5188 -7.5188 -5.6709 -5.6709 -5.6709 -5.6709 -5.3610 -5.3610 -5.3610 -5.3610 -2.9894 -2.9894 -2.9894 -2.9894 -1.2460 -1.2460 -1.2459 -1.2459 -0.5632 -0.5632 -0.5632 -0.5632 0.1297 0.1297 0.1297 0.1297 2.0555 2.0555 2.0555 2.0555 2.5473 2.5473 2.5474 2.5474 2.7010 2.7010 2.7011 2.7011 3.0993 3.0993 3.0993 3.0993 3.1689 3.1689 3.1689 3.1689 9.0044 9.0044 9.0044 9.0044 9.7244 9.7244 9.7244 9.7244 10.4470 10.4471 10.4471 10.4471 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 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 0.1530-0.0000 ( 6332 PWs) bands (ev): -21.0552 -21.0552 -20.9592 -20.9592 -15.5672 -15.5668 -15.4842 -15.4833 -13.7480 -13.7403 -13.7064 -13.7051 -13.5306 -13.5227 -13.4383 -13.4373 -7.5834 -7.5596 -7.4639 -7.4600 -5.8161 -5.7658 -5.5316 -5.5174 -5.4152 -5.3979 -5.3044 -5.3039 -3.0250 -3.0247 -2.9766 -2.9764 -1.6751 -1.6600 -0.9247 -0.8889 -0.6555 -0.6456 -0.5120 -0.5059 0.1315 0.1586 0.3507 0.3527 1.8677 1.8752 2.1043 2.1206 2.2292 2.2445 2.6438 2.6460 2.6987 2.7166 2.7750 2.7770 2.8651 2.8664 2.9910 2.9911 3.3803 3.3863 3.4811 3.4821 8.3007 8.3141 9.0291 9.0309 9.8387 9.8847 10.1453 10.1575 10.8586 10.8807 10.9551 10.9823 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 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 0.1530 0.1401 ( 6300 PWs) bands (ev): -21.0413 -21.0413 -20.9734 -20.9734 -15.5570 -15.5567 -15.4984 -15.4977 -13.7364 -13.7304 -13.7067 -13.7064 -13.5193 -13.5131 -13.4523 -13.4523 -7.5659 -7.5450 -7.4813 -7.4745 -5.7771 -5.7323 -5.5760 -5.5562 -5.4000 -5.3851 -5.3196 -5.3167 -3.0191 -3.0190 -2.9848 -2.9848 -1.5583 -1.5408 -1.0062 -0.9749 -0.6430 -0.6350 -0.5000 -0.4962 0.0980 0.1208 0.2654 0.2657 1.9152 1.9214 2.0752 2.0773 2.3105 2.3122 2.6398 2.6575 2.6787 2.6805 2.7617 2.7628 2.9279 2.9293 3.0418 3.0418 3.2958 3.3048 3.3822 3.3823 8.6201 8.6289 9.1994 9.2008 9.5692 9.5957 10.4119 10.4127 10.5154 10.5168 10.9411 10.9627 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 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 0.1530-0.2801 ( 6284 PWs) bands (ev): -21.0075 -21.0075 -21.0075 -21.0075 -15.5297 -15.5296 -15.5295 -15.5295 -13.7163 -13.7162 -13.7140 -13.7139 -13.4875 -13.4875 -13.4849 -13.4849 -7.5235 -7.5235 -7.5098 -7.5098 -5.6794 -5.6794 -5.6473 -5.6473 -5.3596 -5.3596 -5.3509 -5.3509 -3.0032 -3.0032 -3.0032 -3.0031 -1.2740 -1.2739 -1.2508 -1.2507 -0.5498 -0.5497 -0.5464 -0.5464 0.1230 0.1230 0.1324 0.1324 2.0025 2.0025 2.0064 2.0065 2.4791 2.4792 2.4923 2.4924 2.7289 2.7290 2.7290 2.7291 3.0994 3.0994 3.1036 3.1037 3.1921 3.1922 3.1942 3.1943 9.1745 9.1745 9.1861 9.1861 9.8207 9.8207 9.8275 9.8275 10.5800 10.5800 10.5822 10.5822 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 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 = 0.0000-0.3059 0.0000 ( 6306 PWs) bands (ev): -21.0529 -21.0529 -20.9597 -20.9597 -15.5876 -15.5876 -15.4874 -15.4874 -13.7456 -13.7456 -13.7082 -13.7082 -13.5100 -13.5100 -13.4219 -13.4219 -7.5713 -7.5713 -7.4579 -7.4579 -5.7896 -5.7896 -5.5083 -5.5083 -5.3948 -5.3948 -5.3053 -5.3053 -3.0444 -3.0444 -2.9825 -2.9825 -1.6890 -1.6890 -0.8685 -0.8685 -0.6926 -0.6926 -0.5229 -0.5229 0.2122 0.2122 0.3180 0.3180 1.8318 1.8318 2.0572 2.0572 2.3528 2.3528 2.4633 2.4633 2.6480 2.6480 2.7551 2.7551 2.9372 2.9372 3.0162 3.0162 3.3781 3.3781 3.4867 3.4867 8.8783 8.8783 8.9621 8.9621 9.9456 9.9456 10.0203 10.0203 10.9006 10.9006 10.9754 10.9754 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 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 = 0.0000-0.3059 0.1401 ( 6314 PWs) bands (ev): -21.0394 -21.0394 -20.9735 -20.9735 -15.5754 -15.5754 -15.5046 -15.5046 -13.7341 -13.7341 -13.7079 -13.7079 -13.4997 -13.4997 -13.4372 -13.4372 -7.5547 -7.5547 -7.4744 -7.4744 -5.7517 -5.7517 -5.5534 -5.5534 -5.3817 -5.3817 -5.3174 -5.3174 -3.0372 -3.0372 -2.9933 -2.9933 -1.5693 -1.5693 -0.9899 -0.9899 -0.6418 -0.6418 -0.5003 -0.5003 0.1703 0.1703 0.2225 0.2225 1.8693 1.8693 2.0290 2.0290 2.3841 2.3841 2.4566 2.4566 2.7012 2.7012 2.7599 2.7599 2.9653 2.9653 3.0617 3.0617 3.2960 3.2961 3.3979 3.3979 9.0827 9.0827 9.1057 9.1057 10.0342 10.0342 10.0735 10.0735 10.7737 10.7738 10.8543 10.8544 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 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 = 0.0000-0.3059-0.2801 ( 6284 PWs) bands (ev): -21.0066 -21.0066 -21.0065 -21.0065 -15.5426 -15.5426 -15.5425 -15.5425 -13.7151 -13.7151 -13.7150 -13.7150 -13.4710 -13.4710 -13.4710 -13.4710 -7.5145 -7.5145 -7.5145 -7.5145 -5.6560 -5.6560 -5.6560 -5.6560 -5.3492 -5.3492 -5.3492 -5.3492 -3.0170 -3.0170 -3.0170 -3.0170 -1.2796 -1.2796 -1.2795 -1.2795 -0.5314 -0.5314 -0.5314 -0.5314 0.1248 0.1248 0.1248 0.1248 1.9543 1.9543 1.9544 1.9544 2.4317 2.4317 2.4318 2.4318 2.7579 2.7579 2.7580 2.7580 3.0988 3.0988 3.0988 3.0988 3.2143 3.2143 3.2144 3.2144 9.3334 9.3334 9.3334 9.3334 10.0090 10.0090 10.0090 10.0090 10.7963 10.7963 10.7963 10.7963 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 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 = 0.1429-0.0000-0.0000 ( 6324 PWs) bands (ev): -21.0380 -21.0380 -20.9435 -20.9435 -15.5065 -15.5062 -15.4561 -15.4559 -13.7708 -13.7701 -13.7445 -13.7422 -13.5248 -13.5236 -13.4745 -13.4732 -7.6280 -7.6011 -7.5083 -7.4821 -5.8269 -5.8108 -5.5855 -5.5462 -5.5034 -5.4721 -5.4609 -5.3868 -3.1753 -3.1735 -3.0746 -3.0720 -1.4916 -1.4903 -0.8797 -0.8651 -0.5226 -0.5201 -0.5010 -0.4994 0.0491 0.0760 0.2742 0.2772 1.9547 1.9669 2.1263 2.1287 2.3821 2.3839 2.6463 2.6564 2.7757 2.7934 2.7957 2.8197 2.8603 2.8641 3.1246 3.1453 3.2119 3.2264 3.3208 3.3327 8.2411 8.2501 9.3505 9.3622 10.1067 10.1164 10.2221 10.2333 11.0465 11.0582 11.1304 11.1371 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 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 = 0.1429-0.0000 0.1401 ( 6316 PWs) bands (ev): -21.0243 -21.0243 -20.9575 -20.9575 -15.5004 -15.5003 -15.4649 -15.4648 -13.7645 -13.7642 -13.7443 -13.7424 -13.5192 -13.5181 -13.4820 -13.4809 -7.6100 -7.5915 -7.5203 -7.5010 -5.8009 -5.7699 -5.6459 -5.5777 -5.5224 -5.4364 -5.4229 -5.4134 -3.1562 -3.1530 -3.0861 -3.0822 -1.3952 -1.3939 -0.9305 -0.9229 -0.5459 -0.5435 -0.4843 -0.4829 0.0301 0.0491 0.2006 0.2025 1.9584 1.9643 2.0891 2.0897 2.4315 2.4345 2.6369 2.6452 2.7401 2.7404 2.8142 2.8142 2.9067 2.9154 3.0613 3.0739 3.1882 3.1983 3.3993 3.3994 8.5564 8.5643 9.5286 9.5339 9.5631 9.5652 10.6306 10.6402 10.7235 10.7276 11.0207 11.0218 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 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 = 0.1429-0.0000-0.2801 ( 6318 PWs) bands (ev): -20.9911 -20.9911 -20.9910 -20.9910 -15.4841 -15.4841 -15.4840 -15.4839 -13.7531 -13.7529 -13.7492 -13.7491 -13.5032 -13.5032 -13.4985 -13.4985 -7.5790 -7.5790 -7.5342 -7.5342 -5.7349 -5.7349 -5.6694 -5.6694 -5.4924 -5.4924 -5.3966 -5.3966 -3.1188 -3.1187 -3.1113 -3.1112 -1.1576 -1.1575 -1.1432 -1.1431 -0.5153 -0.5153 -0.4966 -0.4966 0.0685 0.0686 0.0746 0.0746 2.0060 2.0061 2.0108 2.0109 2.5483 2.5484 2.5605 2.5605 2.7389 2.7389 2.7432 2.7433 2.9672 2.9672 3.0122 3.0122 3.3022 3.3022 3.3534 3.3534 9.1574 9.1574 9.1615 9.1615 10.0281 10.0281 10.0390 10.0390 10.5898 10.5898 10.6046 10.6047 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 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 = 0.1429 0.1530-0.0000 ( 6338 PWs) bands (ev): -21.0359 -21.0359 -20.9439 -20.9439 -15.5292 -15.5287 -15.4555 -15.4546 -13.7803 -13.7762 -13.7324 -13.7312 -13.5156 -13.5106 -13.4664 -13.4651 -7.6272 -7.5983 -7.5012 -7.4775 -5.8378 -5.7873 -5.5656 -5.5278 -5.4961 -5.4668 -5.4556 -5.3853 -3.1727 -3.1715 -3.0962 -3.0957 -1.5139 -1.4987 -0.8810 -0.8442 -0.6141 -0.6029 -0.4962 -0.4944 0.1098 0.1350 0.2615 0.2721 1.8954 1.9090 2.0915 2.1038 2.3876 2.3960 2.6511 2.6606 2.7073 2.7199 2.7632 2.7828 2.8737 2.8978 3.1023 3.1248 3.2663 3.2870 3.3446 3.3651 8.5473 8.5609 9.3866 9.4001 10.0030 10.0437 10.3143 10.3216 11.0272 11.0480 11.0934 11.1208 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 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 = 0.1429 0.1530 0.1401 ( 6319 PWs) bands (ev): -21.0226 -21.0225 -20.9575 -20.9575 -15.5201 -15.5197 -15.4680 -15.4674 -13.7702 -13.7669 -13.7356 -13.7344 -13.5092 -13.5053 -13.4738 -13.4726 -7.6090 -7.5863 -7.5158 -7.4967 -5.8029 -5.7540 -5.6274 -5.5658 -5.5082 -5.4345 -5.4197 -5.4079 -3.1560 -3.1553 -3.1034 -3.1025 -1.4199 -1.4019 -0.9522 -0.9207 -0.6008 -0.5920 -0.4821 -0.4763 0.0713 0.0901 0.1855 0.1915 1.9093 1.9170 2.0517 2.0615 2.4194 2.4301 2.6128 2.6229 2.7464 2.7570 2.7879 2.7966 2.8934 2.9002 3.1205 3.1307 3.1750 3.1936 3.4000 3.4135 8.8195 8.8296 9.4781 9.4909 9.7550 9.7742 10.6139 10.6421 10.7036 10.7267 11.0431 11.0568 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 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 = 0.1429 0.1530-0.2801 ( 6308 PWs) bands (ev): -20.9902 -20.9902 -20.9902 -20.9902 -15.4957 -15.4956 -15.4955 -15.4954 -13.7505 -13.7503 -13.7470 -13.7469 -13.4930 -13.4930 -13.4888 -13.4888 -7.5734 -7.5734 -7.5323 -7.5323 -5.7258 -5.7258 -5.6574 -5.6574 -5.4811 -5.4811 -5.3949 -5.3949 -3.1268 -3.1268 -3.1226 -3.1226 -1.1832 -1.1831 -1.1578 -1.1578 -0.5235 -0.5235 -0.5050 -0.5050 0.0692 0.0692 0.0775 0.0776 1.9694 1.9694 1.9730 1.9730 2.5101 2.5102 2.5247 2.5247 2.7858 2.7859 2.7907 2.7908 2.9645 2.9646 3.0065 3.0065 3.2993 3.2993 3.3492 3.3493 9.2985 9.2985 9.3140 9.3140 10.0946 10.0946 10.1071 10.1071 10.7381 10.7381 10.7542 10.7542 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 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 = 0.1429-0.3059 0.0000 ( 6322 PWs) bands (ev): -21.0337 -21.0337 -20.9445 -20.9445 -15.5483 -15.5480 -15.4573 -15.4573 -13.7821 -13.7797 -13.7261 -13.7258 -13.5026 -13.5000 -13.4587 -13.4574 -7.6162 -7.6061 -7.4935 -7.4732 -5.8122 -5.8023 -5.5446 -5.5102 -5.4735 -5.4731 -5.4505 -5.3844 -3.1692 -3.1642 -3.1226 -3.1208 -1.5273 -1.5215 -0.8526 -0.8432 -0.6920 -0.6831 -0.4945 -0.4890 0.1743 0.1940 0.2387 0.2630 1.8458 1.8533 2.0482 2.0508 2.4198 2.4283 2.5183 2.5369 2.7323 2.7499 2.8175 2.8304 2.8492 2.8549 3.1214 3.1389 3.2939 3.3028 3.3618 3.3906 9.0542 9.0621 9.1764 9.1854 10.1957 10.1985 10.2769 10.2846 10.8798 10.8917 11.1067 11.1374 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 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 = 0.1429-0.3059 0.1401 ( 6334 PWs) bands (ev): -21.0207 -21.0207 -20.9576 -20.9576 -15.5371 -15.5369 -15.4728 -15.4728 -13.7705 -13.7686 -13.7303 -13.7302 -13.4965 -13.4945 -13.4657 -13.4648 -7.5977 -7.5920 -7.5095 -7.4935 -5.7825 -5.7620 -5.6075 -5.5558 -5.4878 -5.4318 -5.4138 -5.4089 -3.1563 -3.1530 -3.1245 -3.1233 -1.4327 -1.4272 -0.9529 -0.9455 -0.6416 -0.6361 -0.4783 -0.4706 0.1261 0.1452 0.1530 0.1671 1.8678 1.8717 2.0146 2.0159 2.4399 2.4446 2.5096 2.5222 2.7718 2.7861 2.8422 2.8447 2.8712 2.8836 3.1495 3.1521 3.1795 3.1896 3.4047 3.4180 9.1785 9.1862 9.3563 9.3644 10.2196 10.2267 10.2631 10.2660 10.8716 10.8794 11.0421 11.0556 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 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 = 0.1429-0.3059-0.2801 ( 6304 PWs) bands (ev): -20.9893 -20.9893 -20.9893 -20.9893 -15.5072 -15.5071 -15.5069 -15.5068 -13.7476 -13.7475 -13.7452 -13.7451 -13.4824 -13.4824 -13.4796 -13.4796 -7.5659 -7.5659 -7.5323 -7.5323 -5.7126 -5.7126 -5.6498 -5.6498 -5.4660 -5.4660 -5.3962 -5.3962 -3.1359 -3.1359 -3.1331 -3.1330 -1.1959 -1.1958 -1.1895 -1.1894 -0.5271 -0.5271 -0.5146 -0.5146 0.0702 0.0703 0.0824 0.0824 1.9330 1.9330 1.9385 1.9385 2.4752 2.4753 2.4934 2.4935 2.8212 2.8213 2.8303 2.8304 2.9675 2.9675 3.0045 3.0045 3.2964 3.2964 3.3445 3.3445 9.4318 9.4318 9.4432 9.4432 10.2377 10.2377 10.2499 10.2499 10.9889 10.9890 10.9998 10.9999 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 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 = 0.2857-0.0000-0.0000 ( 6344 PWs) bands (ev): -20.9935 -20.9934 -20.9090 -20.9090 -15.4151 -15.4147 -15.3925 -15.3922 -13.8993 -13.8986 -13.7933 -13.7902 -13.5059 -13.5036 -13.4843 -13.4822 -7.7555 -7.7255 -7.5534 -7.5174 -5.9355 -5.8889 -5.7729 -5.7608 -5.6423 -5.6322 -5.5040 -5.4306 -3.5239 -3.5238 -3.2180 -3.2171 -1.2721 -1.2639 -0.7000 -0.6878 -0.4416 -0.4368 -0.3789 -0.3715 -0.0137 0.0131 0.0418 0.0452 1.8701 1.8752 2.1390 2.1399 2.6205 2.6363 2.7298 2.7340 2.7576 2.7724 2.8071 2.8251 2.9571 2.9875 3.0039 3.0329 3.1278 3.1462 3.2273 3.2366 9.0032 9.0152 10.2326 10.2372 10.2852 10.3040 10.5364 10.5518 11.1588 11.1704 11.2565 11.2748 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 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 = 0.2857-0.0000 0.1401 ( 6328 PWs) bands (ev): -20.9812 -20.9812 -20.9215 -20.9215 -15.4125 -15.4122 -15.3966 -15.3964 -13.8833 -13.8832 -13.8084 -13.8058 -13.5024 -13.5002 -13.4868 -13.4847 -7.7246 -7.7059 -7.5794 -7.5506 -5.8989 -5.8636 -5.7815 -5.7723 -5.6243 -5.6182 -5.5135 -5.4764 -3.4727 -3.4715 -3.2568 -3.2548 -1.1822 -1.1748 -0.7580 -0.7505 -0.4330 -0.4236 -0.3995 -0.3988 -0.0443 -0.0233 -0.0042 -0.0018 1.8747 1.8783 2.0368 2.0384 2.6095 2.6095 2.7141 2.7224 2.7595 2.7689 2.7884 2.7928 2.9594 2.9977 3.0166 3.0266 3.2191 3.2375 3.3138 3.3274 9.2128 9.2242 9.8183 9.8194 10.3872 10.4064 10.9551 10.9655 11.0571 11.0807 11.1994 11.2144 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 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 = 0.2857-0.0000-0.2801 ( 6342 PWs) bands (ev): -20.9515 -20.9514 -20.9514 -20.9514 -15.4054 -15.4053 -15.4051 -15.4051 -13.8475 -13.8474 -13.8427 -13.8426 -13.4960 -13.4960 -13.4902 -13.4902 -7.6712 -7.6712 -7.6133 -7.6133 -5.8685 -5.8685 -5.7275 -5.7275 -5.6554 -5.6554 -5.5139 -5.5139 -3.3599 -3.3599 -3.3544 -3.3544 -0.9728 -0.9728 -0.9430 -0.9429 -0.4251 -0.4251 -0.3966 -0.3965 -0.0690 -0.0690 -0.0547 -0.0547 1.9135 1.9136 1.9153 1.9153 2.6406 2.6406 2.6471 2.6471 2.7746 2.7746 2.7872 2.7872 2.9806 2.9806 3.0036 3.0036 3.3429 3.3429 3.3721 3.3721 9.5595 9.5595 9.5670 9.5670 10.6435 10.6435 10.6692 10.6692 10.9933 10.9933 11.0276 11.0276 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 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 = 0.2857 0.1530-0.0000 ( 6324 PWs) bands (ev): -20.9917 -20.9917 -20.9094 -20.9094 -15.4358 -15.4353 -15.3870 -15.3862 -13.8907 -13.8890 -13.7837 -13.7816 -13.5249 -13.5219 -13.4758 -13.4724 -7.7525 -7.7200 -7.5403 -7.5097 -5.9326 -5.8852 -5.7572 -5.7411 -5.6127 -5.6079 -5.4916 -5.4350 -3.5075 -3.5043 -3.2434 -3.2423 -1.2632 -1.2495 -0.7683 -0.7506 -0.5293 -0.5140 -0.4381 -0.4317 0.0308 0.0476 0.0545 0.0720 1.8635 1.8680 2.0802 2.0813 2.5480 2.5605 2.6962 2.7061 2.8279 2.8459 2.8601 2.8741 2.9884 3.0181 3.0405 3.0704 3.1361 3.1570 3.2323 3.2509 9.1445 9.1593 10.0010 10.0296 10.4901 10.5100 10.5781 10.6201 11.1299 11.1538 11.2793 11.3048 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 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 = 0.2857 0.1530 0.1401 ( 6329 PWs) bands (ev): -20.9797 -20.9797 -20.9215 -20.9215 -15.4296 -15.4292 -15.3951 -15.3945 -13.8749 -13.8737 -13.7992 -13.7975 -13.5168 -13.5138 -13.4819 -13.4787 -7.7214 -7.6972 -7.5686 -7.5437 -5.8939 -5.8581 -5.7619 -5.7341 -5.6168 -5.6050 -5.5033 -5.4739 -3.4600 -3.4581 -3.2738 -3.2724 -1.1855 -1.1700 -0.8220 -0.8022 -0.5260 -0.5146 -0.4377 -0.4246 -0.0268 -0.0093 0.0106 0.0232 1.8625 1.8651 2.0005 2.0079 2.5710 2.5808 2.7191 2.7300 2.7912 2.7993 2.8329 2.8434 2.9413 2.9802 3.0254 3.0616 3.2480 3.2828 3.3092 3.3190 9.3158 9.3312 9.8500 9.8716 10.3767 10.3879 10.8433 10.8598 11.1026 11.1211 11.2063 11.2149 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 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 = 0.2857 0.1530-0.2801 ( 6344 PWs) bands (ev): -20.9507 -20.9507 -20.9507 -20.9507 -15.4132 -15.4132 -15.4130 -15.4130 -13.8385 -13.8384 -13.8345 -13.8344 -13.4994 -13.4994 -13.4944 -13.4944 -7.6607 -7.6607 -7.6088 -7.6088 -5.8505 -5.8505 -5.7061 -5.7061 -5.6496 -5.6496 -5.5093 -5.5093 -3.3598 -3.3598 -3.3557 -3.3557 -0.9991 -0.9990 -0.9734 -0.9733 -0.4783 -0.4783 -0.4566 -0.4566 -0.0576 -0.0576 -0.0498 -0.0497 1.8950 1.8951 1.9009 1.9009 2.6471 2.6471 2.6601 2.6601 2.7961 2.7961 2.8102 2.8102 2.9851 2.9851 2.9995 2.9995 3.3471 3.3471 3.3765 3.3766 9.6078 9.6078 9.6305 9.6305 10.6021 10.6021 10.6246 10.6246 11.1551 11.1552 11.2030 11.2030 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 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 = 0.2857-0.3059 0.0000 ( 6334 PWs) bands (ev): -20.9899 -20.9899 -20.9098 -20.9098 -15.4513 -15.4508 -15.3860 -15.3859 -13.8813 -13.8790 -13.7739 -13.7731 -13.5384 -13.5362 -13.4716 -13.4692 -7.7396 -7.7251 -7.5265 -7.5023 -5.9121 -5.8948 -5.7400 -5.7305 -5.5871 -5.5780 -5.4759 -5.4388 -3.4900 -3.4829 -3.2697 -3.2695 -1.2522 -1.2458 -0.8004 -0.7832 -0.6755 -0.6649 -0.4432 -0.4423 0.0381 0.0695 0.0868 0.1062 1.8788 1.8882 2.0073 2.0084 2.4603 2.4655 2.7032 2.7074 2.8610 2.8974 2.9312 2.9672 2.9978 3.0217 3.0427 3.0517 3.1736 3.2197 3.2224 3.2727 9.3390 9.3570 9.8102 9.8153 10.6589 10.6674 10.6928 10.7106 11.0699 11.0716 11.1528 11.1604 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 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 = 0.2857-0.3059 0.1401 ( 6340 PWs) bands (ev): -20.9783 -20.9782 -20.9216 -20.9216 -15.4429 -15.4425 -15.3967 -15.3967 -13.8658 -13.8640 -13.7898 -13.7894 -13.5269 -13.5254 -13.4796 -13.4779 -7.7082 -7.6993 -7.5562 -7.5375 -5.8733 -5.8656 -5.7247 -5.7185 -5.6021 -5.5968 -5.4904 -5.4717 -3.4476 -3.4424 -3.2919 -3.2912 -1.1845 -1.1780 -0.8621 -0.8483 -0.6391 -0.6333 -0.4485 -0.4418 -0.0264 0.0025 0.0414 0.0530 1.8621 1.8659 1.9589 1.9591 2.5227 2.5287 2.7061 2.7139 2.8163 2.8318 2.8916 2.8987 2.9927 3.0025 3.0405 3.0413 3.2643 3.2992 3.3154 3.3296 9.4343 9.4514 9.8540 9.8562 10.5249 10.5281 10.5920 10.5938 11.1256 11.1442 11.3546 11.3677 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 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 = 0.2857-0.3059-0.2801 ( 6356 PWs) bands (ev): -20.9500 -20.9500 -20.9500 -20.9500 -15.4212 -15.4211 -15.4208 -15.4207 -13.8293 -13.8292 -13.8261 -13.8259 -13.5031 -13.5031 -13.4990 -13.4990 -7.6492 -7.6492 -7.6052 -7.6052 -5.8331 -5.8331 -5.6857 -5.6857 -5.6379 -5.6379 -5.5079 -5.5079 -3.3615 -3.3614 -3.3557 -3.3557 -1.0215 -1.0214 -1.0110 -1.0109 -0.5309 -0.5309 -0.5219 -0.5219 -0.0433 -0.0433 -0.0322 -0.0322 1.8760 1.8760 1.8812 1.8813 2.6445 2.6446 2.6699 2.6699 2.7995 2.7995 2.8082 2.8083 3.0215 3.0215 3.0249 3.0249 3.3478 3.3479 3.3776 3.3776 9.6581 9.6581 9.6814 9.6814 10.5818 10.5818 10.5924 10.5924 11.2868 11.2869 11.3020 11.3020 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 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 = 0.4286-0.0000-0.0000 ( 6322 PWs) bands (ev): -20.9569 -20.9569 -20.8809 -20.8809 -15.3375 -15.3374 -15.3301 -15.3299 -14.0212 -14.0208 -13.8376 -13.8363 -13.5230 -13.5222 -13.4491 -13.4484 -7.8598 -7.8473 -7.5681 -7.5513 -6.0759 -6.0509 -5.9000 -5.8890 -5.7155 -5.7098 -5.4666 -5.4442 -3.7559 -3.7554 -3.3200 -3.3199 -1.1781 -1.1736 -0.4840 -0.4829 -0.2935 -0.2906 -0.2661 -0.2573 -0.2120 -0.2115 -0.0988 -0.0881 1.7815 1.7828 2.1540 2.1549 2.3643 2.3656 2.7408 2.7486 2.8370 2.8411 2.8549 2.8615 2.9328 2.9419 3.0669 3.0906 3.1830 3.1884 3.3709 3.3747 9.8429 9.8540 10.3143 10.3179 10.4668 10.4744 10.5045 10.5140 11.0670 11.0787 11.2856 11.2922 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 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 = 0.4286-0.0000 0.1401 ( 6344 PWs) bands (ev): -20.9459 -20.9459 -20.8922 -20.8921 -15.3369 -15.3367 -15.3315 -15.3314 -13.9956 -13.9955 -13.8663 -13.8651 -13.5116 -13.5108 -13.4590 -13.4583 -7.8164 -7.8092 -7.6122 -7.5983 -6.0177 -6.0122 -5.9011 -5.8820 -5.7091 -5.7015 -5.5104 -5.4974 -3.6868 -3.6867 -3.3777 -3.3775 -1.0734 -1.0688 -0.5526 -0.5468 -0.3612 -0.3510 -0.2955 -0.2897 -0.2013 -0.1902 -0.1420 -0.1376 1.8047 1.8057 1.9725 1.9728 2.5983 2.6033 2.7704 2.7770 2.8266 2.8311 2.9051 2.9136 2.9276 2.9352 3.0512 3.0787 3.1280 3.1364 3.3390 3.3479 9.9970 10.0088 10.1317 10.1380 10.5703 10.5840 10.6169 10.6297 10.9919 11.0035 11.3939 11.4025 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 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 = 0.4286-0.0000-0.2801 ( 6320 PWs) bands (ev): -20.9191 -20.9191 -20.9191 -20.9191 -15.3347 -15.3346 -15.3345 -15.3344 -13.9334 -13.9333 -13.9312 -13.9311 -13.4854 -13.4854 -13.4829 -13.4829 -7.7245 -7.7245 -7.6980 -7.6980 -5.9571 -5.9571 -5.8989 -5.8989 -5.6496 -5.6496 -5.6003 -5.6003 -3.5275 -3.5275 -3.5256 -3.5255 -0.8186 -0.8185 -0.7974 -0.7973 -0.3621 -0.3620 -0.3239 -0.3239 -0.2060 -0.2060 -0.1828 -0.1828 1.8562 1.8563 1.8571 1.8572 2.7539 2.7539 2.7615 2.7616 2.8723 2.8724 2.8847 2.8848 2.9712 2.9712 3.0178 3.0178 3.1989 3.1990 3.2331 3.2331 10.0875 10.0875 10.1004 10.1004 10.6796 10.6796 10.7025 10.7026 11.0478 11.0478 11.0606 11.0606 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 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 = 0.4286 0.1530-0.0000 ( 6348 PWs) bands (ev): -20.9555 -20.9555 -20.8812 -20.8812 -15.3520 -15.3519 -15.3249 -15.3245 -14.0008 -14.0001 -13.8299 -13.8289 -13.5618 -13.5608 -13.4418 -13.4413 -7.8614 -7.8342 -7.5541 -7.5375 -6.0733 -6.0574 -5.8862 -5.8424 -5.6909 -5.6783 -5.4595 -5.4314 -3.7280 -3.7260 -3.3452 -3.3449 -1.1425 -1.1401 -0.5963 -0.5843 -0.4821 -0.4607 -0.3569 -0.3298 -0.1759 -0.1686 -0.0524 -0.0457 1.8090 1.8195 2.0738 2.0804 2.5625 2.5666 2.7024 2.7129 2.7481 2.7565 2.9181 2.9329 2.9573 2.9704 3.0878 3.1088 3.1541 3.1735 3.3987 3.4121 9.7747 9.7966 10.3001 10.3127 10.4414 10.4594 10.6734 10.6865 10.8668 10.9103 11.3707 11.3888 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 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 = 0.4286 0.1530 0.1401 ( 6344 PWs) bands (ev): -20.9447 -20.9447 -20.8922 -20.8922 -15.3485 -15.3484 -15.3293 -15.3290 -13.9772 -13.9768 -13.8571 -13.8563 -13.5430 -13.5419 -13.4587 -13.4580 -7.8160 -7.7945 -7.5982 -7.5859 -6.0151 -6.0066 -5.8791 -5.8422 -5.6943 -5.6756 -5.5019 -5.4891 -3.6643 -3.6629 -3.3926 -3.3922 -1.0558 -1.0530 -0.6451 -0.6395 -0.4897 -0.4795 -0.3871 -0.3618 -0.1984 -0.1888 -0.0934 -0.0915 1.8124 1.8191 1.9524 1.9557 2.6648 2.6730 2.7380 2.7567 2.7748 2.7794 2.9279 2.9388 2.9812 2.9960 3.0866 3.1121 3.1492 3.1597 3.3578 3.3666 9.8894 9.9122 10.2189 10.2279 10.4128 10.4286 10.6579 10.6772 10.9254 10.9590 11.4574 11.4759 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 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 = 0.4286 0.1530-0.2801 ( 6346 PWs) bands (ev): -20.9185 -20.9185 -20.9185 -20.9185 -15.3395 -15.3394 -15.3393 -15.3392 -13.9196 -13.9195 -13.9178 -13.9177 -13.5007 -13.5007 -13.4984 -13.4984 -7.7129 -7.7129 -7.6878 -7.6878 -5.9356 -5.9356 -5.8783 -5.8783 -5.6407 -5.6407 -5.5900 -5.5900 -3.5210 -3.5210 -3.5189 -3.5188 -0.8453 -0.8452 -0.8324 -0.8323 -0.4580 -0.4580 -0.4391 -0.4391 -0.1744 -0.1743 -0.1660 -0.1660 1.8376 1.8376 1.8443 1.8443 2.7344 2.7345 2.7386 2.7387 2.8746 2.8746 2.9128 2.9128 3.0172 3.0172 3.0722 3.0722 3.2269 3.2270 3.2704 3.2704 10.0308 10.0308 10.0555 10.0555 10.5485 10.5485 10.5715 10.5715 11.2441 11.2441 11.2701 11.2701 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 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 = 0.4286-0.3059-0.0000 ( 6330 PWs) bands (ev): -20.9540 -20.9540 -20.8816 -20.8816 -15.3619 -15.3616 -15.3241 -15.3241 -13.9775 -13.9766 -13.8219 -13.8215 -13.5979 -13.5968 -13.4403 -13.4393 -7.8458 -7.8393 -7.5372 -7.5261 -6.0684 -6.0596 -5.8431 -5.8370 -5.6647 -5.6500 -5.4334 -5.4261 -3.6984 -3.6947 -3.3720 -3.3718 -1.0884 -1.0857 -0.7020 -0.6872 -0.6180 -0.6123 -0.4826 -0.4749 -0.1045 -0.0932 -0.0342 -0.0235 1.9116 1.9164 1.9603 1.9614 2.6228 2.6244 2.6463 2.6469 2.8080 2.8201 2.9745 2.9929 3.0253 3.0406 3.0578 3.0641 3.1392 3.1547 3.4160 3.4439 9.7259 9.7492 10.3002 10.3017 10.5295 10.5395 10.5664 10.5952 10.9450 10.9517 11.5065 11.5160 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 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 = 0.4286-0.3059 0.1401 ( 6348 PWs) bands (ev): -20.9435 -20.9435 -20.8922 -20.8922 -15.3569 -15.3567 -15.3302 -15.3302 -13.9566 -13.9559 -13.8476 -13.8473 -13.5726 -13.5719 -13.4623 -13.4616 -7.8001 -7.7961 -7.5828 -7.5744 -6.0054 -6.0052 -5.8372 -5.8272 -5.6676 -5.6636 -5.4846 -5.4816 -3.6404 -3.6376 -3.4088 -3.4086 -1.0226 -1.0198 -0.7409 -0.7296 -0.6069 -0.6040 -0.4952 -0.4931 -0.1455 -0.1336 -0.0743 -0.0685 1.8582 1.8599 1.8948 1.8952 2.6638 2.6658 2.6824 2.6937 2.7974 2.8016 2.9981 3.0073 3.0386 3.0502 3.1329 3.1380 3.1529 3.1791 3.3730 3.3736 9.8496 9.8738 10.2217 10.2224 10.3760 10.3963 10.5194 10.5258 11.0118 11.0189 11.7256 11.7573 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 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 = 0.4286-0.3059-0.2801 ( 6352 PWs) bands (ev): -20.9179 -20.9179 -20.9179 -20.9179 -15.3442 -15.3442 -15.3441 -15.3440 -13.9048 -13.9046 -13.9033 -13.9032 -13.5169 -13.5169 -13.5150 -13.5150 -7.6997 -7.6997 -7.6793 -7.6793 -5.9149 -5.9149 -5.8576 -5.8576 -5.6267 -5.6267 -5.5825 -5.5825 -3.5152 -3.5152 -3.5118 -3.5118 -0.8688 -0.8687 -0.8626 -0.8626 -0.5558 -0.5558 -0.5529 -0.5529 -0.1479 -0.1479 -0.1413 -0.1413 1.8186 1.8186 1.8204 1.8205 2.7010 2.7011 2.7091 2.7092 2.8966 2.8966 2.9298 2.9298 3.0749 3.0750 3.1425 3.1425 3.2456 3.2456 3.3034 3.3034 9.9865 9.9865 10.0111 10.0111 10.4628 10.4628 10.4817 10.4817 11.4520 11.4520 11.4632 11.4632 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 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 0.1530-0.1401 ( 6300 PWs) bands (ev): -21.0413 -21.0413 -20.9734 -20.9734 -15.5570 -15.5567 -15.4984 -15.4977 -13.7364 -13.7305 -13.7067 -13.7064 -13.5193 -13.5131 -13.4523 -13.4523 -7.5659 -7.5450 -7.4813 -7.4745 -5.7771 -5.7323 -5.5760 -5.5562 -5.4000 -5.3851 -5.3196 -5.3167 -3.0191 -3.0190 -2.9848 -2.9848 -1.5583 -1.5408 -1.0062 -0.9749 -0.6430 -0.6350 -0.5000 -0.4962 0.0980 0.1208 0.2654 0.2657 1.9152 1.9214 2.0752 2.0772 2.3106 2.3122 2.6398 2.6575 2.6786 2.6804 2.7618 2.7629 2.9278 2.9293 3.0418 3.0418 3.2958 3.3048 3.3822 3.3823 8.6201 8.6289 9.1994 9.2008 9.5692 9.5957 10.4119 10.4127 10.5154 10.5168 10.9410 10.9627 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 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 =-0.1429 0.1530-0.1401 ( 6319 PWs) bands (ev): -21.0226 -21.0225 -20.9575 -20.9575 -15.5201 -15.5197 -15.4680 -15.4674 -13.7702 -13.7669 -13.7356 -13.7344 -13.5092 -13.5053 -13.4738 -13.4726 -7.6090 -7.5863 -7.5158 -7.4967 -5.8029 -5.7540 -5.6274 -5.5658 -5.5082 -5.4345 -5.4197 -5.4079 -3.1560 -3.1552 -3.1034 -3.1025 -1.4199 -1.4019 -0.9522 -0.9207 -0.6008 -0.5920 -0.4821 -0.4763 0.0713 0.0901 0.1855 0.1915 1.9093 1.9170 2.0517 2.0615 2.4194 2.4301 2.6128 2.6229 2.7464 2.7570 2.7879 2.7966 2.8934 2.9003 3.1205 3.1307 3.1750 3.1936 3.4000 3.4136 8.8195 8.8296 9.4781 9.4909 9.7550 9.7742 10.6139 10.6420 10.7036 10.7267 11.0431 11.0568 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 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 =-0.2857 0.1530-0.1401 ( 6329 PWs) bands (ev): -20.9797 -20.9797 -20.9215 -20.9215 -15.4296 -15.4292 -15.3951 -15.3945 -13.8749 -13.8737 -13.7992 -13.7975 -13.5168 -13.5138 -13.4819 -13.4787 -7.7214 -7.6972 -7.5686 -7.5437 -5.8939 -5.8581 -5.7619 -5.7341 -5.6168 -5.6050 -5.5033 -5.4739 -3.4600 -3.4581 -3.2738 -3.2724 -1.1855 -1.1700 -0.8220 -0.8022 -0.5260 -0.5146 -0.4377 -0.4246 -0.0268 -0.0093 0.0106 0.0232 1.8625 1.8651 2.0005 2.0079 2.5709 2.5808 2.7192 2.7300 2.7911 2.7993 2.8329 2.8434 2.9413 2.9802 3.0255 3.0617 3.2480 3.2828 3.3091 3.3190 9.3158 9.3312 9.8500 9.8716 10.3767 10.3879 10.8433 10.8598 11.1027 11.1212 11.2063 11.2150 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 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 =-0.4286 0.1530-0.1401 ( 6344 PWs) bands (ev): -20.9447 -20.9447 -20.8922 -20.8922 -15.3485 -15.3484 -15.3293 -15.3290 -13.9772 -13.9768 -13.8571 -13.8563 -13.5430 -13.5420 -13.4587 -13.4580 -7.8160 -7.7945 -7.5982 -7.5859 -6.0151 -6.0066 -5.8791 -5.8422 -5.6943 -5.6757 -5.5019 -5.4891 -3.6643 -3.6629 -3.3926 -3.3922 -1.0558 -1.0530 -0.6451 -0.6395 -0.4897 -0.4795 -0.3871 -0.3618 -0.1985 -0.1889 -0.0934 -0.0915 1.8124 1.8191 1.9525 1.9558 2.6647 2.6730 2.7381 2.7567 2.7748 2.7794 2.9278 2.9387 2.9812 2.9960 3.0866 3.1121 3.1492 3.1597 3.3578 3.3666 9.8894 9.9122 10.2189 10.2279 10.4128 10.4286 10.6579 10.6772 10.9254 10.9590 11.4575 11.4759 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 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 5.6215 ev ! total energy = -330.27927061 Ry Harris-Foulkes estimate = -330.27927061 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -102.03951723 Ry hartree contribution = 82.90293581 Ry xc contribution = -91.71887391 Ry ewald contribution = -219.42381527 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file BaH4O3.save init_run : 7.71s CPU 4.08s WALL ( 1 calls) electrons : 301.62s CPU 161.58s WALL ( 1 calls) Called by init_run: wfcinit : 6.66s CPU 3.46s WALL ( 1 calls) potinit : 0.26s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 261.18s CPU 139.92s WALL ( 13 calls) sum_band : 37.06s CPU 19.63s WALL ( 13 calls) v_of_rho : 0.18s CPU 0.10s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.17s CPU 0.09s WALL ( 14 calls) newd : 3.12s CPU 1.87s WALL ( 14 calls) mix_rho : 0.14s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.86s CPU 0.46s WALL ( 1080 calls) cegterg : 254.83s CPU 136.66s WALL ( 520 calls) Called by sum_band: sum_band:bec : 5.43s CPU 2.76s WALL ( 520 calls) addusdens : 1.37s CPU 0.95s WALL ( 13 calls) Called by *egterg: h_psi : 142.97s CPU 76.10s WALL ( 2674 calls) s_psi : 10.74s CPU 5.52s WALL ( 2674 calls) g_psi : 0.27s CPU 0.16s WALL ( 2114 calls) cdiaghg : 74.44s CPU 40.84s WALL ( 2634 calls) cegterg:over : 12.20s CPU 6.32s WALL ( 2114 calls) cegterg:upda : 9.40s CPU 5.04s WALL ( 2114 calls) cegterg:last : 2.57s CPU 1.50s WALL ( 520 calls) cdiaghg:chol : 4.13s CPU 2.32s WALL ( 2634 calls) cdiaghg:inve : 2.80s CPU 1.49s WALL ( 2634 calls) cdiaghg:para : 4.70s CPU 2.64s WALL ( 5268 calls) Called by h_psi: h_psi:vloc : 118.97s CPU 63.68s WALL ( 2674 calls) h_psi:vnl : 23.38s CPU 12.13s WALL ( 2674 calls) add_vuspsi : 12.79s CPU 6.63s WALL ( 2674 calls) General routines calbec : 14.35s CPU 7.41s WALL ( 3194 calls) fft : 0.45s CPU 0.23s WALL ( 418 calls) ffts : 0.06s CPU 0.04s WALL ( 108 calls) fftw : 132.18s CPU 70.82s WALL ( 519648 calls) interpolate : 0.17s CPU 0.09s WALL ( 108 calls) Parallel routines fft_scatter : 61.99s CPU 32.80s WALL ( 520174 calls) PWSCF : 5m14.36s CPU 2m52.02s WALL This run was terminated on: 14:57:18 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=