Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0: 2 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 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 57 33 9 2799 1225 189 Max 58 34 10 2808 1258 196 Sum 2073 1209 347 100877 44539 6947 bravais-lattice index = 14 lattice parameter (alat) = 6.8933 a.u. unit-cell volume = 1024.2577 (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)= 6.893342 celldm(2)= 1.699134 celldm(3)= 1.840315 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 1.699134 0.000000 ) a(3) = ( 0.000000 0.000000 1.840315 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.588535 -0.000000 ) b(3) = ( 0.000000 0.000000 0.543385 ) 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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) Sr 10.00 87.62000 Sr( 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 0.1358463), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.2716927), wk = 0.0089286 k( 4) = ( 0.0000000 0.1471338 -0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.1471338 0.1358463), wk = 0.0178571 k( 6) = ( 0.0000000 0.1471338 -0.2716927), wk = 0.0178571 k( 7) = ( 0.0000000 -0.2942676 0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 -0.2942676 0.1358463), wk = 0.0178571 k( 9) = ( 0.0000000 -0.2942676 -0.2716927), wk = 0.0089286 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0178571 k( 11) = ( 0.1428571 -0.0000000 0.1358463), wk = 0.0357143 k( 12) = ( 0.1428571 -0.0000000 -0.2716927), wk = 0.0178571 k( 13) = ( 0.1428571 0.1471338 -0.0000000), wk = 0.0357143 k( 14) = ( 0.1428571 0.1471338 0.1358463), wk = 0.0357143 k( 15) = ( 0.1428571 0.1471338 -0.2716927), wk = 0.0357143 k( 16) = ( 0.1428571 -0.2942676 0.0000000), wk = 0.0178571 k( 17) = ( 0.1428571 -0.2942676 0.1358463), wk = 0.0357143 k( 18) = ( 0.1428571 -0.2942676 -0.2716927), wk = 0.0178571 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0178571 k( 20) = ( 0.2857143 -0.0000000 0.1358463), wk = 0.0357143 k( 21) = ( 0.2857143 -0.0000000 -0.2716927), wk = 0.0178571 k( 22) = ( 0.2857143 0.1471338 -0.0000000), wk = 0.0357143 k( 23) = ( 0.2857143 0.1471338 0.1358463), wk = 0.0357143 k( 24) = ( 0.2857143 0.1471338 -0.2716927), wk = 0.0357143 k( 25) = ( 0.2857143 -0.2942676 0.0000000), wk = 0.0178571 k( 26) = ( 0.2857143 -0.2942676 0.1358463), wk = 0.0357143 k( 27) = ( 0.2857143 -0.2942676 -0.2716927), wk = 0.0178571 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0178571 k( 29) = ( 0.4285714 -0.0000000 0.1358463), wk = 0.0357143 k( 30) = ( 0.4285714 -0.0000000 -0.2716927), wk = 0.0178571 k( 31) = ( 0.4285714 0.1471338 -0.0000000), wk = 0.0357143 k( 32) = ( 0.4285714 0.1471338 0.1358463), wk = 0.0357143 k( 33) = ( 0.4285714 0.1471338 -0.2716927), wk = 0.0357143 k( 34) = ( 0.4285714 -0.2942676 -0.0000000), wk = 0.0178571 k( 35) = ( 0.4285714 -0.2942676 0.1358463), wk = 0.0357143 k( 36) = ( 0.4285714 -0.2942676 -0.2716927), wk = 0.0178571 k( 37) = ( 0.0000000 0.1471338 -0.1358463), wk = 0.0178571 k( 38) = ( -0.1428571 0.1471338 -0.1358463), wk = 0.0357143 k( 39) = ( -0.2857143 0.1471338 -0.1358463), wk = 0.0357143 k( 40) = ( -0.4285714 0.1471338 -0.1358463), 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: 100877 G-vectors FFT dimensions: ( 40, 72, 75) Smooth grid: 44539 G-vectors FFT dimensions: ( 32, 54, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 316, 76) NL pseudopotentials 0.41 Mb ( 158, 168) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2806) G-vector shells 0.01 Mb ( 1432) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.47 Mb ( 316, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.39 Mb ( 168, 2, 76) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 63.98472, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 5.3 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 = 7.3 total cpu time spent up to now is 19.7 secs total energy = -343.86407974 Ry Harris-Foulkes estimate = -345.78279364 Ry estimated scf accuracy < 2.67318763 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-03, avg # of iterations = 4.2 total cpu time spent up to now is 32.9 secs total energy = -344.39256603 Ry Harris-Foulkes estimate = -346.04182584 Ry estimated scf accuracy < 3.58620367 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-03, avg # of iterations = 4.3 total cpu time spent up to now is 43.6 secs total energy = -344.98399755 Ry Harris-Foulkes estimate = -345.04741871 Ry estimated scf accuracy < 0.15432322 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-04, avg # of iterations = 4.5 total cpu time spent up to now is 57.1 secs total energy = -345.12973672 Ry Harris-Foulkes estimate = -345.14840675 Ry estimated scf accuracy < 0.06237124 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-05, avg # of iterations = 2.0 total cpu time spent up to now is 64.6 secs total energy = -345.12861039 Ry Harris-Foulkes estimate = -345.13381422 Ry estimated scf accuracy < 0.01929221 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-05, avg # of iterations = 4.0 total cpu time spent up to now is 75.8 secs total energy = -345.13334269 Ry Harris-Foulkes estimate = -345.13397377 Ry estimated scf accuracy < 0.00210784 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-06, avg # of iterations = 6.2 total cpu time spent up to now is 86.9 secs total energy = -345.13324258 Ry Harris-Foulkes estimate = -345.13358603 Ry estimated scf accuracy < 0.00090382 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 3.1 total cpu time spent up to now is 97.9 secs total energy = -345.13346267 Ry Harris-Foulkes estimate = -345.13347852 Ry estimated scf accuracy < 0.00004064 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-08, avg # of iterations = 4.0 total cpu time spent up to now is 109.1 secs total energy = -345.13347855 Ry Harris-Foulkes estimate = -345.13348060 Ry estimated scf accuracy < 0.00000548 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-09, avg # of iterations = 2.9 total cpu time spent up to now is 118.7 secs total energy = -345.13347891 Ry Harris-Foulkes estimate = -345.13347939 Ry estimated scf accuracy < 0.00000120 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-09, avg # of iterations = 3.6 total cpu time spent up to now is 129.2 secs total energy = -345.13347921 Ry Harris-Foulkes estimate = -345.13347925 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 4.0 total cpu time spent up to now is 140.9 secs total energy = -345.13347926 Ry Harris-Foulkes estimate = -345.13347927 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-11, avg # of iterations = 3.7 total cpu time spent up to now is 151.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5593 PWs) bands (ev): -28.5218 -28.5218 -28.4846 -28.4846 -15.8556 -15.8556 -15.7197 -15.7197 -13.9507 -13.9507 -13.9098 -13.9098 -13.8781 -13.8781 -13.7443 -13.7443 -11.1915 -11.1915 -11.0721 -11.0721 -10.1204 -10.1204 -10.0248 -10.0248 -9.9790 -9.9790 -9.9363 -9.9363 -3.1994 -3.1994 -3.1285 -3.1285 -2.1149 -2.1149 -1.4893 -1.4893 -0.8952 -0.8952 -0.7676 -0.7676 -0.2709 -0.2709 0.1780 0.1780 1.4318 1.4318 1.7806 1.7806 1.9916 1.9916 2.4600 2.4600 2.4962 2.4962 2.6160 2.6160 2.6858 2.6858 2.8382 2.8382 3.0323 3.0323 3.0737 3.0737 7.6638 7.6638 9.4157 9.4157 10.4470 10.4470 10.7426 10.7426 11.3402 11.3402 11.5011 11.5011 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 0.1358 ( 5586 PWs) bands (ev): -28.5163 -28.5163 -28.4901 -28.4901 -15.8382 -15.8382 -15.7427 -15.7427 -13.9237 -13.9237 -13.9083 -13.9082 -13.8812 -13.8812 -13.7606 -13.7606 -11.1754 -11.1754 -11.0908 -11.0908 -10.1035 -10.1035 -10.0282 -10.0282 -9.9853 -9.9853 -9.9481 -9.9481 -3.1895 -3.1895 -3.1394 -3.1394 -1.9849 -1.9849 -1.5042 -1.5042 -0.9254 -0.9254 -0.8847 -0.8847 -0.2292 -0.2292 0.0957 0.0957 1.5547 1.5547 1.7903 1.7903 2.0089 2.0089 2.3910 2.3910 2.5255 2.5255 2.6035 2.6035 2.7266 2.7266 2.8380 2.8380 2.9326 2.9326 3.0010 3.0010 8.0949 8.0949 9.5954 9.5954 9.9052 9.9052 10.8064 10.8064 11.1111 11.1111 11.1533 11.1533 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 0.0000-0.2717 ( 5588 PWs) bands (ev): -28.5032 -28.5032 -28.5032 -28.5032 -15.7932 -15.7932 -15.7932 -15.7932 -13.9141 -13.9141 -13.9140 -13.9140 -13.8182 -13.8182 -13.8182 -13.8182 -11.1344 -11.1344 -11.1344 -11.1344 -10.0623 -10.0623 -10.0623 -10.0623 -9.9726 -9.9726 -9.9726 -9.9726 -3.1650 -3.1650 -3.1649 -3.1649 -1.6863 -1.6863 -1.6862 -1.6862 -0.9815 -0.9815 -0.9815 -0.9815 -0.0836 -0.0836 -0.0836 -0.0836 1.7563 1.7563 1.7564 1.7564 2.1394 2.1394 2.1394 2.1394 2.5712 2.5712 2.5712 2.5712 2.8361 2.8361 2.8361 2.8361 2.8680 2.8680 2.8681 2.8681 9.0621 9.0621 9.0621 9.0621 10.0342 10.0342 10.0342 10.0342 11.0521 11.0521 11.0521 11.0521 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 0.1471-0.0000 ( 5598 PWs) bands (ev): -28.5216 -28.5216 -28.4846 -28.4846 -15.8797 -15.8786 -15.7246 -15.7223 -14.0052 -13.9774 -13.9032 -13.8951 -13.8095 -13.7857 -13.7392 -13.7364 -11.2094 -11.1964 -11.0762 -11.0748 -10.1399 -10.1258 -10.0274 -10.0206 -9.9879 -9.9807 -9.9383 -9.9380 -3.2080 -3.2080 -3.1309 -3.1308 -2.1042 -2.1001 -1.3963 -1.3879 -1.0074 -1.0060 -0.8237 -0.8213 -0.1274 -0.1155 0.1340 0.1349 1.3678 1.3699 1.8624 1.8663 1.9308 1.9399 2.4078 2.4183 2.4564 2.4571 2.6501 2.6505 2.7246 2.7269 2.7506 2.7524 3.0207 3.0229 3.0738 3.0752 8.1051 8.1075 9.4744 9.4772 10.2239 10.2374 10.6830 10.6888 11.1705 11.1749 11.5236 11.5271 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 0.1471 0.1358 ( 5583 PWs) bands (ev): -28.5162 -28.5162 -28.4901 -28.4901 -15.8597 -15.8590 -15.7505 -15.7489 -13.9769 -13.9548 -13.9001 -13.8992 -13.8105 -13.7898 -13.7505 -13.7486 -11.1911 -11.1798 -11.0967 -11.0939 -10.1208 -10.1080 -10.0288 -10.0277 -9.9922 -9.9912 -9.9507 -9.9500 -3.1973 -3.1973 -3.1428 -3.1428 -1.9722 -1.9675 -1.4317 -1.4230 -1.0297 -1.0273 -0.8739 -0.8732 -0.1535 -0.1443 0.0584 0.0598 1.4736 1.4746 1.8035 1.8055 2.0063 2.0074 2.3228 2.3316 2.5026 2.5029 2.6396 2.6396 2.7627 2.7640 2.7760 2.7772 2.9632 2.9665 3.0042 3.0046 8.4720 8.4736 9.6273 9.6308 9.9934 10.0059 10.6806 10.6811 10.9831 10.9855 11.2530 11.2538 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 0.1471-0.2717 ( 5582 PWs) bands (ev): -28.5032 -28.5032 -28.5032 -28.5032 -15.8080 -15.8079 -15.8077 -15.8076 -13.9262 -13.9261 -13.9157 -13.9156 -13.7872 -13.7871 -13.7759 -13.7759 -11.1450 -11.1450 -11.1380 -11.1380 -10.0734 -10.0734 -10.0638 -10.0638 -9.9776 -9.9776 -9.9752 -9.9752 -3.1707 -3.1707 -3.1706 -3.1706 -1.6617 -1.6616 -1.6549 -1.6549 -0.9868 -0.9868 -0.9846 -0.9846 -0.0899 -0.0899 -0.0860 -0.0860 1.6754 1.6755 1.6769 1.6770 2.1404 2.1404 2.1450 2.1450 2.5889 2.5890 2.5890 2.5890 2.8428 2.8428 2.8450 2.8450 2.8805 2.8805 2.8807 2.8808 9.3049 9.3049 9.3068 9.3069 10.0748 10.0748 10.0770 10.0770 11.0981 11.0981 11.0988 11.0988 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 = 0.0000-0.2943 0.0000 ( 5598 PWs) bands (ev): -28.5214 -28.5214 -28.4847 -28.4847 -15.9007 -15.9007 -15.7285 -15.7285 -14.0099 -14.0099 -13.8877 -13.8877 -13.7414 -13.7414 -13.7296 -13.7296 -11.2144 -11.2144 -11.0791 -11.0791 -10.1452 -10.1452 -10.0232 -10.0232 -9.9897 -9.9897 -9.9399 -9.9399 -3.2163 -3.2163 -3.1335 -3.1335 -2.0877 -2.0877 -1.2320 -1.2320 -1.1512 -1.1512 -0.8775 -0.8775 0.0066 0.0066 0.0722 0.0722 1.4168 1.4168 1.8150 1.8150 2.0276 2.0276 2.0938 2.0938 2.4347 2.4347 2.6654 2.6654 2.7860 2.7860 2.8343 2.8343 2.9862 2.9862 3.0810 3.0810 8.7615 8.7615 9.2751 9.2751 10.2096 10.2096 10.5113 10.5113 11.0505 11.0505 11.4853 11.4853 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 = 0.0000-0.2943 0.1358 ( 5600 PWs) bands (ev): -28.5161 -28.5161 -28.4901 -28.4901 -15.8791 -15.8791 -15.7577 -15.7577 -13.9829 -13.9829 -13.8901 -13.8900 -13.7450 -13.7450 -13.7391 -13.7391 -11.1957 -11.1957 -11.0999 -11.0999 -10.1253 -10.1253 -10.0279 -10.0279 -9.9983 -9.9983 -9.9526 -9.9526 -3.2049 -3.2049 -3.1464 -3.1464 -1.9534 -1.9534 -1.3374 -1.3374 -1.1022 -1.1022 -0.8921 -0.8921 -0.0740 -0.0740 0.0070 0.0070 1.4736 1.4736 1.7484 1.7484 2.0773 2.0774 2.1281 2.1281 2.4915 2.4915 2.6606 2.6606 2.8069 2.8069 2.8336 2.8336 2.9340 2.9340 3.0147 3.0147 9.0391 9.0391 9.4695 9.4695 10.2982 10.2982 10.3932 10.3932 10.8537 10.8537 11.3747 11.3747 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 = 0.0000-0.2943-0.2717 ( 5580 PWs) bands (ev): -28.5031 -28.5031 -28.5031 -28.5031 -15.8221 -15.8221 -15.8220 -15.8220 -13.9249 -13.9249 -13.9249 -13.9249 -13.7479 -13.7479 -13.7478 -13.7478 -11.1489 -11.1489 -11.1488 -11.1488 -10.0753 -10.0753 -10.0753 -10.0753 -9.9799 -9.9799 -9.9799 -9.9799 -3.1764 -3.1764 -3.1763 -3.1763 -1.6322 -1.6322 -1.6322 -1.6322 -0.9821 -0.9821 -0.9821 -0.9821 -0.1016 -0.1016 -0.1016 -0.1016 1.6119 1.6119 1.6119 1.6119 2.1396 2.1396 2.1397 2.1397 2.6069 2.6069 2.6069 2.6069 2.8466 2.8466 2.8467 2.8467 2.8919 2.8919 2.8919 2.8919 9.6248 9.6248 9.6248 9.6248 10.1296 10.1296 10.1296 10.1296 11.1155 11.1155 11.1156 11.1156 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 ( 5593 PWs) bands (ev): -28.5134 -28.5134 -28.4772 -28.4772 -15.8012 -15.8006 -15.6838 -15.6833 -13.9532 -13.9352 -13.9296 -13.9219 -13.8754 -13.8718 -13.7845 -13.7830 -11.2148 -11.1837 -11.1424 -11.0997 -10.1570 -10.1377 -10.0542 -10.0310 -10.0289 -10.0079 -9.9845 -9.9776 -3.4753 -3.4748 -3.3269 -3.3263 -1.9158 -1.9152 -1.3838 -1.3802 -0.8057 -0.8034 -0.7283 -0.7258 -0.2964 -0.2884 0.0783 0.0806 1.5120 1.5207 1.7863 1.7864 1.9892 1.9944 2.4622 2.4667 2.4831 2.4851 2.6074 2.6116 2.7107 2.7115 2.7584 2.7735 2.8745 2.8765 2.9799 2.9915 8.0804 8.0823 9.7729 9.7797 10.5478 10.5480 10.9450 10.9453 11.5651 11.5666 11.6920 11.6928 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 0.1358 ( 5567 PWs) bands (ev): -28.5081 -28.5081 -28.4825 -28.4825 -15.7859 -15.7854 -15.7033 -15.7029 -13.9452 -13.9344 -13.9268 -13.9224 -13.8662 -13.8597 -13.7931 -13.7890 -11.2082 -11.1843 -11.1437 -11.1157 -10.1460 -10.1344 -10.0712 -10.0647 -10.0328 -9.9944 -9.9722 -9.9652 -3.4467 -3.4464 -3.3436 -3.3433 -1.8100 -1.8095 -1.3920 -1.3897 -0.8319 -0.8312 -0.8267 -0.8266 -0.2643 -0.2597 0.0082 0.0100 1.5623 1.5675 1.7621 1.7628 2.0337 2.0382 2.3683 2.3738 2.5085 2.5131 2.5922 2.6013 2.7114 2.7134 2.7305 2.7341 2.8976 2.9007 3.0012 3.0072 8.4388 8.4407 9.9461 9.9518 10.0272 10.0272 11.0790 11.0801 11.2797 11.2819 11.3165 11.3191 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 = 0.1429-0.0000-0.2717 ( 5616 PWs) bands (ev): -28.4954 -28.4954 -28.4954 -28.4954 -15.7468 -15.7468 -15.7464 -15.7463 -13.9402 -13.9402 -13.9241 -13.9241 -13.8305 -13.8305 -13.8148 -13.8148 -11.1919 -11.1918 -11.1398 -11.1397 -10.1204 -10.1204 -10.1035 -10.1035 -10.0109 -10.0109 -9.9568 -9.9568 -3.3900 -3.3899 -3.3886 -3.3885 -1.5558 -1.5558 -1.5524 -1.5524 -0.8952 -0.8951 -0.8902 -0.8902 -0.1440 -0.1440 -0.1424 -0.1424 1.6766 1.6767 1.6786 1.6786 2.1641 2.1642 2.1711 2.1711 2.5632 2.5633 2.5726 2.5726 2.7038 2.7038 2.7259 2.7259 2.9521 2.9522 2.9808 2.9808 9.2705 9.2705 9.2720 9.2721 10.3454 10.3454 10.3505 10.3505 11.1942 11.1942 11.2048 11.2048 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 0.1471-0.0000 ( 5575 PWs) bands (ev): -28.5133 -28.5133 -28.4772 -28.4772 -15.8238 -15.8225 -15.6857 -15.6834 -13.9908 -13.9682 -13.9091 -13.9057 -13.8214 -13.8126 -13.7862 -13.7709 -11.2175 -11.1973 -11.1431 -11.1020 -10.1615 -10.1446 -10.0534 -10.0330 -10.0307 -10.0134 -9.9863 -9.9773 -3.4692 -3.4682 -3.3446 -3.3437 -1.8844 -1.8797 -1.3164 -1.3088 -0.9589 -0.9555 -0.7582 -0.7549 -0.1673 -0.1573 0.0588 0.0612 1.4595 1.4642 1.8179 1.8244 1.9609 1.9716 2.3530 2.3630 2.5099 2.5113 2.6078 2.6103 2.6593 2.6672 2.8072 2.8188 2.8984 2.9007 2.9957 3.0048 8.4218 8.4244 9.8084 9.8154 10.3454 10.3580 10.8929 10.9037 11.4087 11.4147 11.5721 11.5860 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 0.1471 0.1358 ( 5580 PWs) bands (ev): -28.5080 -28.5080 -28.4825 -28.4825 -15.8058 -15.8049 -15.7084 -15.7068 -13.9753 -13.9573 -13.9172 -13.9122 -13.8164 -13.8071 -13.7863 -13.7721 -11.2105 -11.1943 -11.1484 -11.1196 -10.1519 -10.1400 -10.0769 -10.0699 -10.0294 -9.9947 -9.9739 -9.9658 -3.4423 -3.4415 -3.3560 -3.3553 -1.7847 -1.7794 -1.3447 -1.3368 -0.9756 -0.9724 -0.7971 -0.7944 -0.1970 -0.1894 -0.0117 -0.0100 1.5147 1.5175 1.7586 1.7620 2.0319 2.0390 2.2967 2.3041 2.5273 2.5324 2.6217 2.6247 2.6685 2.6734 2.8016 2.8081 2.8810 2.8834 2.9977 3.0065 8.7416 8.7440 9.9048 9.9095 10.1673 10.1769 10.9011 10.9047 11.1644 11.1719 11.3944 11.3958 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 0.1471-0.2717 ( 5576 PWs) bands (ev): -28.4953 -28.4953 -28.4953 -28.4953 -15.7593 -15.7593 -15.7589 -15.7588 -13.9463 -13.9462 -13.9302 -13.9301 -13.8011 -13.8011 -13.7841 -13.7841 -11.1950 -11.1950 -11.1480 -11.1480 -10.1247 -10.1247 -10.1115 -10.1115 -10.0088 -10.0088 -9.9574 -9.9574 -3.3917 -3.3917 -3.3907 -3.3907 -1.5379 -1.5378 -1.5306 -1.5306 -0.9138 -0.9138 -0.9082 -0.9082 -0.1467 -0.1466 -0.1422 -0.1422 1.6394 1.6394 1.6415 1.6416 2.1574 2.1574 2.1644 2.1644 2.5980 2.5980 2.6076 2.6076 2.7078 2.7078 2.7285 2.7285 2.9368 2.9369 2.9640 2.9641 9.4724 9.4724 9.4764 9.4764 10.3646 10.3646 10.3694 10.3694 11.2660 11.2660 11.2761 11.2761 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 = 0.1429-0.2943 0.0000 ( 5584 PWs) bands (ev): -28.5131 -28.5131 -28.4773 -28.4773 -15.8437 -15.8431 -15.6873 -15.6873 -13.9984 -13.9911 -13.8941 -13.8940 -13.7916 -13.7887 -13.7646 -13.7535 -11.2195 -11.2100 -11.1453 -11.1043 -10.1659 -10.1513 -10.0477 -10.0380 -10.0333 -10.0205 -9.9880 -9.9772 -3.4618 -3.4602 -3.3637 -3.3627 -1.8452 -1.8424 -1.2037 -1.2007 -1.1175 -1.1156 -0.7937 -0.7902 -0.0452 -0.0360 0.0142 0.0165 1.4424 1.4435 1.7848 1.7875 2.0826 2.0931 2.1059 2.1080 2.4866 2.4867 2.6644 2.6646 2.6704 2.6798 2.8591 2.8600 2.8993 2.9142 2.9968 3.0109 8.9372 8.9387 9.5453 9.5482 10.3883 10.3915 10.7998 10.8023 11.2293 11.2369 11.5113 11.5222 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 = 0.1429-0.2943 0.1358 ( 5590 PWs) bands (ev): -28.5079 -28.5079 -28.4825 -28.4825 -15.8237 -15.8232 -15.7133 -15.7133 -13.9826 -13.9760 -13.9075 -13.9058 -13.7826 -13.7820 -13.7622 -13.7531 -11.2113 -11.2057 -11.1534 -11.1236 -10.1577 -10.1457 -10.0800 -10.0762 -10.0268 -9.9943 -9.9753 -9.9682 -3.4369 -3.4356 -3.3695 -3.3686 -1.7519 -1.7491 -1.2886 -1.2857 -1.0655 -1.0640 -0.8131 -0.8100 -0.1274 -0.1203 -0.0451 -0.0434 1.4909 1.4915 1.7322 1.7331 2.1125 2.1182 2.1338 2.1360 2.5336 2.5373 2.6533 2.6581 2.6831 2.6951 2.8413 2.8417 2.8720 2.8772 2.9934 2.9934 9.1915 9.1935 9.7121 9.7151 10.4317 10.4317 10.6422 10.6428 11.0666 11.0722 11.5152 11.5158 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 = 0.1429-0.2943-0.2717 ( 5584 PWs) bands (ev): -28.4952 -28.4952 -28.4952 -28.4952 -15.7717 -15.7716 -15.7711 -15.7711 -13.9483 -13.9483 -13.9356 -13.9356 -13.7718 -13.7718 -13.7583 -13.7582 -11.1980 -11.1980 -11.1563 -11.1563 -10.1298 -10.1298 -10.1181 -10.1181 -10.0059 -10.0059 -9.9593 -9.9593 -3.3937 -3.3937 -3.3928 -3.3928 -1.5168 -1.5168 -1.5131 -1.5130 -0.9286 -0.9286 -0.9250 -0.9250 -0.1506 -0.1506 -0.1459 -0.1459 1.6068 1.6068 1.6120 1.6121 2.1468 2.1468 2.1552 2.1552 2.6111 2.6111 2.6215 2.6216 2.7354 2.7354 2.7575 2.7576 2.9147 2.9147 2.9422 2.9423 9.7232 9.7232 9.7285 9.7285 10.4082 10.4082 10.4116 10.4116 11.2210 11.2210 11.2235 11.2235 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 ( 5575 PWs) bands (ev): -28.4946 -28.4946 -28.4605 -28.4605 -15.6627 -15.6617 -15.5983 -15.5976 -14.1256 -14.1229 -13.9728 -13.9616 -13.7938 -13.7886 -13.7528 -13.7505 -11.3314 -11.2572 -11.1677 -11.1506 -10.2761 -10.2137 -10.1703 -10.1619 -10.0770 -10.0756 -10.0045 -9.9716 -4.0189 -4.0183 -3.5782 -3.5774 -1.6493 -1.6481 -1.1280 -1.1241 -0.6410 -0.6370 -0.6334 -0.6308 -0.3754 -0.3673 -0.1685 -0.1644 1.5319 1.5390 1.7881 1.7888 2.1828 2.1838 2.1893 2.1900 2.4563 2.4591 2.4927 2.4937 2.6160 2.6348 2.7665 2.7687 2.8490 2.8588 2.8863 2.8882 9.0095 9.0120 10.6208 10.6342 10.6846 10.6858 11.3174 11.3182 11.3957 11.4012 11.8631 11.8644 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 0.1358 ( 5568 PWs) bands (ev): -28.4896 -28.4896 -28.4655 -28.4655 -15.6539 -15.6532 -15.6086 -15.6080 -14.1037 -14.1028 -13.9960 -13.9873 -13.7863 -13.7822 -13.7540 -13.7522 -11.3112 -11.2531 -11.1795 -11.1731 -10.2528 -10.2238 -10.1505 -10.1468 -10.1064 -10.0705 -9.9970 -9.9962 -3.9502 -3.9497 -3.6391 -3.6385 -1.5493 -1.5483 -1.1405 -1.1383 -0.7066 -0.7019 -0.6650 -0.6574 -0.3630 -0.3594 -0.2135 -0.2100 1.5085 1.5129 1.6481 1.6486 2.2079 2.2095 2.2417 2.2432 2.5189 2.5189 2.5378 2.5398 2.6243 2.6366 2.7330 2.7363 2.8534 2.8589 2.9110 2.9136 9.2538 9.2565 10.2959 10.2959 10.7637 10.7754 11.3863 11.3873 11.4229 11.4295 11.7833 11.7846 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 = 0.2857-0.0000-0.2717 ( 5574 PWs) bands (ev): -28.4776 -28.4776 -28.4776 -28.4776 -15.6322 -15.6322 -15.6314 -15.6313 -14.0576 -14.0575 -14.0408 -14.0407 -13.7751 -13.7751 -13.7568 -13.7568 -11.2649 -11.2649 -11.1985 -11.1985 -10.2161 -10.2161 -10.1641 -10.1641 -10.0777 -10.0777 -10.0106 -10.0106 -3.7908 -3.7908 -3.7900 -3.7900 -1.3124 -1.3123 -1.3045 -1.3044 -0.7295 -0.7295 -0.7196 -0.7196 -0.3036 -0.3036 -0.2997 -0.2997 1.5162 1.5163 1.5173 1.5173 2.2444 2.2444 2.2497 2.2497 2.5746 2.5747 2.5824 2.5825 2.6569 2.6569 2.6714 2.6714 2.8923 2.8923 2.9153 2.9153 9.7999 9.7999 9.8024 9.8024 10.9833 10.9833 10.9931 10.9931 11.5089 11.5089 11.5282 11.5282 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 0.1471-0.0000 ( 5578 PWs) bands (ev): -28.4945 -28.4944 -28.4605 -28.4605 -15.6835 -15.6819 -15.5930 -15.5908 -14.0996 -14.0948 -13.9542 -13.9487 -13.8476 -13.8340 -13.7391 -13.7216 -11.3286 -11.2623 -11.1612 -11.1494 -10.2712 -10.2147 -10.1718 -10.1619 -10.0790 -10.0717 -9.9930 -9.9700 -3.9950 -3.9940 -3.6099 -3.6091 -1.5932 -1.5895 -1.1128 -1.1099 -0.8575 -0.8541 -0.6410 -0.6353 -0.2670 -0.2628 -0.1611 -0.1579 1.5176 1.5225 1.7304 1.7313 2.1056 2.1117 2.3261 2.3377 2.4501 2.4605 2.5478 2.5552 2.6021 2.6079 2.7829 2.7867 2.8133 2.8238 2.8819 2.8916 9.1768 9.1799 10.4075 10.4157 10.7437 10.7556 11.2539 11.2584 11.4434 11.4521 11.8592 11.8794 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 0.1471 0.1358 ( 5572 PWs) bands (ev): -28.4895 -28.4895 -28.4655 -28.4655 -15.6711 -15.6700 -15.6072 -15.6057 -14.0811 -14.0772 -13.9806 -13.9762 -13.8226 -13.8126 -13.7487 -13.7340 -11.3090 -11.2558 -11.1782 -11.1715 -10.2520 -10.2250 -10.1476 -10.1392 -10.1073 -10.0736 -9.9945 -9.9852 -3.9309 -3.9300 -3.6584 -3.6576 -1.5100 -1.5058 -1.1424 -1.1378 -0.8604 -0.8569 -0.6685 -0.6626 -0.3094 -0.3049 -0.2104 -0.2083 1.5089 1.5123 1.6554 1.6595 2.1479 2.1571 2.2993 2.3066 2.5060 2.5130 2.5623 2.5679 2.6268 2.6293 2.7374 2.7401 2.8408 2.8583 2.9064 2.9236 9.4051 9.4091 10.2718 10.2814 10.7777 10.7866 11.1876 11.1957 11.4681 11.4775 11.6736 11.6785 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 0.1471-0.2717 ( 5570 PWs) bands (ev): -28.4775 -28.4775 -28.4775 -28.4775 -15.6400 -15.6399 -15.6394 -15.6394 -14.0395 -14.0395 -14.0246 -14.0245 -13.7838 -13.7838 -13.7654 -13.7654 -11.2626 -11.2626 -11.2011 -11.2011 -10.2168 -10.2168 -10.1644 -10.1644 -10.0685 -10.0685 -10.0082 -10.0082 -3.7869 -3.7868 -3.7860 -3.7860 -1.3085 -1.3085 -1.3015 -1.3015 -0.7802 -0.7802 -0.7722 -0.7722 -0.2988 -0.2988 -0.2945 -0.2945 1.5460 1.5460 1.5486 1.5486 2.2321 2.2321 2.2391 2.2391 2.5696 2.5696 2.5794 2.5794 2.6599 2.6599 2.6649 2.6649 2.9012 2.9012 2.9241 2.9241 9.8981 9.8981 9.9058 9.9058 10.9369 10.9369 10.9448 10.9448 11.5319 11.5319 11.5476 11.5476 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 = 0.2857-0.2943 0.0000 ( 5558 PWs) bands (ev): -28.4943 -28.4943 -28.4606 -28.4606 -15.7003 -15.6992 -15.5893 -15.5893 -14.0560 -14.0465 -13.9701 -13.9663 -13.8607 -13.8557 -13.7370 -13.7187 -11.3256 -11.2671 -11.1545 -11.1482 -10.2665 -10.2148 -10.1716 -10.1642 -10.0729 -10.0726 -9.9842 -9.9689 -3.9683 -3.9667 -3.6440 -3.6435 -1.5101 -1.5070 -1.1127 -1.1070 -1.0230 -1.0207 -0.6622 -0.6583 -0.2127 -0.1995 -0.1491 -0.1460 1.5143 1.5186 1.6593 1.6608 2.0988 2.1069 2.3056 2.3270 2.5421 2.5432 2.5617 2.5686 2.6945 2.6985 2.7249 2.7468 2.8081 2.8224 2.8438 2.8559 9.4178 9.4212 10.1248 10.1272 10.7546 10.7658 11.4066 11.4124 11.4645 11.4687 11.6996 11.7028 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 = 0.2857-0.2943 0.1358 ( 5572 PWs) bands (ev): -28.4894 -28.4894 -28.4655 -28.4655 -15.6854 -15.6846 -15.6070 -15.6070 -14.0449 -14.0372 -13.9830 -13.9817 -13.8355 -13.8345 -13.7502 -13.7350 -11.3066 -11.2592 -11.1738 -11.1722 -10.2509 -10.2269 -10.1406 -10.1349 -10.1064 -10.0774 -9.9867 -9.9814 -3.9095 -3.9082 -3.6798 -3.6791 -1.4472 -1.4436 -1.1651 -1.1595 -0.9792 -0.9774 -0.6918 -0.6878 -0.2799 -0.2683 -0.1955 -0.1941 1.5219 1.5232 1.6411 1.6422 2.1262 2.1292 2.2934 2.3075 2.5471 2.5477 2.5946 2.5956 2.6289 2.6406 2.6998 2.7054 2.8588 2.8603 2.9165 2.9240 9.6114 9.6157 10.1857 10.1881 10.7458 10.7503 11.0867 11.0872 11.5317 11.5392 11.7453 11.7488 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 = 0.2857-0.2943-0.2717 ( 5576 PWs) bands (ev): -28.4775 -28.4775 -28.4775 -28.4775 -15.6479 -15.6478 -15.6471 -15.6470 -14.0203 -14.0203 -14.0063 -14.0063 -13.7942 -13.7942 -13.7757 -13.7756 -11.2605 -11.2605 -11.2034 -11.2034 -10.2174 -10.2174 -10.1647 -10.1647 -10.0573 -10.0573 -10.0080 -10.0080 -3.7832 -3.7832 -3.7820 -3.7820 -1.3005 -1.3004 -1.2951 -1.2951 -0.8389 -0.8389 -0.8347 -0.8347 -0.2841 -0.2841 -0.2798 -0.2798 1.5701 1.5701 1.5761 1.5761 2.2100 2.2100 2.2220 2.2220 2.5850 2.5850 2.5989 2.5990 2.6314 2.6314 2.6393 2.6393 2.9222 2.9223 2.9463 2.9463 10.0058 10.0058 10.0166 10.0166 10.9099 10.9099 10.9115 10.9115 11.4564 11.4564 11.4604 11.4604 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 ( 5555 PWs) bands (ev): -28.4794 -28.4794 -28.4470 -28.4470 -15.5269 -15.5260 -15.5239 -15.5239 -14.3170 -14.3157 -14.0014 -13.9966 -13.7752 -13.7748 -13.6469 -13.6451 -11.4233 -11.3897 -11.1639 -11.1565 -10.3724 -10.3340 -10.2764 -10.2616 -10.0996 -10.0984 -9.9892 -9.9739 -4.3615 -4.3612 -3.7542 -3.7538 -1.4816 -1.4806 -0.8183 -0.8168 -0.5684 -0.5617 -0.5449 -0.5398 -0.4624 -0.4558 -0.4348 -0.4333 1.4357 1.4376 1.7357 1.7384 1.8561 1.8593 2.4024 2.4046 2.4491 2.4569 2.5365 2.5484 2.5794 2.5859 2.7960 2.7967 2.8061 2.8109 2.8536 2.8549 9.9521 9.9536 10.7860 10.7874 10.9809 10.9857 11.0814 11.0921 11.1219 11.1226 12.0710 12.0715 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 0.1358 ( 5562 PWs) bands (ev): -28.4746 -28.4746 -28.4518 -28.4518 -15.5268 -15.5261 -15.5247 -15.5246 -14.2751 -14.2748 -14.0538 -14.0498 -13.7553 -13.7550 -13.6634 -13.6623 -11.3825 -11.3565 -11.1963 -11.1934 -10.3224 -10.3032 -10.2450 -10.2413 -10.1252 -10.1134 -10.0231 -10.0226 -4.2718 -4.2715 -3.8422 -3.8419 -1.3711 -1.3701 -0.8536 -0.8518 -0.6380 -0.6307 -0.5771 -0.5705 -0.4679 -0.4618 -0.4433 -0.4419 1.4242 1.4254 1.5037 1.5037 2.1902 2.1909 2.4322 2.4368 2.4417 2.4455 2.5459 2.5538 2.5987 2.6052 2.7457 2.7520 2.7572 2.7635 2.8254 2.8304 10.1484 10.1505 10.6362 10.6374 11.0410 11.0420 11.0976 11.1008 11.1673 11.1739 12.0006 12.0016 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 = 0.4286-0.0000-0.2717 ( 5582 PWs) bands (ev): -28.4632 -28.4632 -28.4632 -28.4632 -15.5263 -15.5262 -15.5257 -15.5256 -14.1723 -14.1723 -14.1654 -14.1654 -13.7119 -13.7119 -13.7035 -13.7035 -11.2965 -11.2965 -11.2654 -11.2654 -10.2595 -10.2595 -10.1997 -10.1997 -10.1452 -10.1452 -10.0892 -10.0891 -4.0562 -4.0562 -4.0559 -4.0559 -1.0984 -1.0984 -1.0917 -1.0917 -0.6428 -0.6428 -0.6287 -0.6287 -0.4624 -0.4624 -0.4540 -0.4540 1.4102 1.4102 1.4105 1.4105 2.3934 2.3934 2.3970 2.3971 2.5705 2.5705 2.5849 2.5849 2.6345 2.6345 2.6454 2.6454 2.7184 2.7184 2.7350 2.7351 10.4548 10.4548 10.4591 10.4591 11.0625 11.0625 11.0687 11.0688 11.4596 11.4596 11.4645 11.4645 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 0.1471-0.0000 ( 5559 PWs) bands (ev): -28.4792 -28.4792 -28.4471 -28.4470 -15.5506 -15.5497 -15.5092 -15.5078 -14.2650 -14.2633 -14.0055 -14.0030 -13.8397 -13.8380 -13.6424 -13.6372 -11.4222 -11.3891 -11.1507 -11.1459 -10.3722 -10.3380 -10.2704 -10.2545 -10.0886 -10.0841 -9.9777 -9.9673 -4.3258 -4.3253 -3.7926 -3.7923 -1.4211 -1.4203 -0.8609 -0.8581 -0.7592 -0.7573 -0.6178 -0.6085 -0.4354 -0.4310 -0.3375 -0.3372 1.4222 1.4274 1.7032 1.7144 2.0724 2.0779 2.3383 2.3427 2.4522 2.4544 2.5471 2.5642 2.6050 2.6147 2.7392 2.7457 2.7946 2.8019 2.8500 2.8568 10.0055 10.0087 10.6465 10.6535 10.9755 10.9815 11.1064 11.1082 11.2781 11.2866 12.0034 12.0208 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 0.1471 0.1358 ( 5557 PWs) bands (ev): -28.4746 -28.4745 -28.4518 -28.4518 -15.5449 -15.5443 -15.5157 -15.5146 -14.2283 -14.2271 -14.0445 -14.0420 -13.8139 -13.8125 -13.6744 -13.6702 -11.3798 -11.3530 -11.1857 -11.1827 -10.3213 -10.3025 -10.2414 -10.2269 -10.1159 -10.1052 -10.0165 -10.0130 -4.2427 -4.2423 -3.8646 -3.8643 -1.3301 -1.3296 -0.9005 -0.8983 -0.7691 -0.7659 -0.6471 -0.6391 -0.4585 -0.4527 -0.3809 -0.3794 1.4276 1.4288 1.5836 1.5842 2.2075 2.2144 2.3720 2.3761 2.4468 2.4481 2.5581 2.5723 2.6249 2.6328 2.6932 2.6998 2.7719 2.7813 2.8708 2.8828 10.1835 10.1888 10.6160 10.6241 10.9421 10.9489 11.0262 11.0349 11.2833 11.2910 11.9653 11.9778 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 0.1471-0.2717 ( 5558 PWs) bands (ev): -28.4632 -28.4632 -28.4632 -28.4632 -15.5306 -15.5305 -15.5302 -15.5302 -14.1401 -14.1400 -14.1341 -14.1341 -13.7500 -13.7500 -13.7417 -13.7417 -11.2884 -11.2884 -11.2587 -11.2587 -10.2513 -10.2513 -10.1912 -10.1912 -10.1386 -10.1386 -10.0854 -10.0854 -4.0484 -4.0484 -4.0479 -4.0479 -1.1044 -1.1044 -1.1007 -1.1006 -0.7218 -0.7218 -0.7145 -0.7145 -0.4460 -0.4460 -0.4413 -0.4413 1.4634 1.4634 1.4652 1.4653 2.3528 2.3528 2.3586 2.3587 2.4811 2.4811 2.4931 2.4931 2.6709 2.6709 2.6796 2.6796 2.8179 2.8180 2.8323 2.8323 10.4528 10.4528 10.4639 10.4639 10.9912 10.9912 11.0021 11.0021 11.4878 11.4878 11.4962 11.4962 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 = 0.4286-0.2943-0.0000 ( 5560 PWs) bands (ev): -28.4791 -28.4791 -28.4471 -28.4471 -15.5631 -15.5624 -15.5043 -15.5043 -14.1692 -14.1659 -14.0731 -14.0718 -13.8725 -13.8712 -13.6501 -13.6417 -11.4192 -11.3900 -11.1372 -11.1360 -10.3713 -10.3407 -10.2622 -10.2513 -10.0746 -10.0727 -9.9664 -9.9606 -4.2855 -4.2849 -3.8349 -3.8348 -1.3196 -1.3183 -0.9634 -0.9580 -0.8985 -0.8977 -0.6795 -0.6784 -0.3462 -0.3405 -0.3373 -0.3359 1.5262 1.5271 1.5797 1.5818 2.2031 2.2137 2.3532 2.3610 2.4396 2.4542 2.5716 2.5791 2.6465 2.6624 2.7402 2.7415 2.7528 2.7660 2.7935 2.7972 10.0671 10.0715 10.5654 10.5695 10.9021 10.9061 11.1809 11.1901 11.3942 11.3979 11.9745 11.9925 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 = 0.4286-0.2943 0.1358 ( 5554 PWs) bands (ev): -28.4745 -28.4745 -28.4518 -28.4518 -15.5551 -15.5546 -15.5135 -15.5135 -14.1471 -14.1445 -14.0705 -14.0695 -13.8602 -13.8599 -13.6958 -13.6889 -11.3754 -11.3511 -11.1752 -11.1722 -10.3188 -10.3025 -10.2270 -10.2251 -10.1055 -10.0969 -10.0087 -10.0047 -4.2104 -4.2098 -3.8904 -3.8902 -1.2538 -1.2521 -0.9971 -0.9922 -0.8780 -0.8774 -0.7071 -0.7071 -0.4006 -0.3948 -0.3729 -0.3727 1.5283 1.5300 1.5386 1.5390 2.2179 2.2222 2.3625 2.3691 2.4159 2.4254 2.5336 2.5337 2.6567 2.6603 2.7244 2.7271 2.8193 2.8217 2.8689 2.8721 10.2219 10.2279 10.5939 10.5980 10.8519 10.8540 10.9865 10.9929 11.3660 11.3679 12.0486 12.0677 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 = 0.4286-0.2943-0.2717 ( 5552 PWs) bands (ev): -28.4631 -28.4631 -28.4631 -28.4631 -15.5350 -15.5350 -15.5347 -15.5346 -14.1005 -14.1004 -14.0950 -14.0949 -13.7959 -13.7959 -13.7873 -13.7873 -11.2803 -11.2803 -11.2523 -11.2523 -10.2432 -10.2432 -10.1832 -10.1831 -10.1309 -10.1308 -10.0823 -10.0823 -4.0407 -4.0407 -4.0401 -4.0400 -1.1072 -1.1071 -1.1037 -1.1037 -0.8025 -0.8025 -0.7997 -0.7997 -0.4294 -0.4294 -0.4261 -0.4260 1.5098 1.5098 1.5121 1.5121 2.3131 2.3131 2.3225 2.3225 2.4357 2.4357 2.4407 2.4407 2.6808 2.6808 2.6906 2.6906 2.9010 2.9010 2.9152 2.9152 10.4382 10.4382 10.4517 10.4517 10.9325 10.9325 10.9444 10.9444 11.5516 11.5516 11.5551 11.5551 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 0.1471-0.1358 ( 5583 PWs) bands (ev): -28.5162 -28.5162 -28.4901 -28.4901 -15.8597 -15.8590 -15.7505 -15.7489 -13.9769 -13.9548 -13.9001 -13.8992 -13.8105 -13.7898 -13.7505 -13.7486 -11.1911 -11.1798 -11.0967 -11.0939 -10.1208 -10.1080 -10.0288 -10.0277 -9.9922 -9.9912 -9.9507 -9.9500 -3.1973 -3.1973 -3.1428 -3.1428 -1.9722 -1.9675 -1.4317 -1.4230 -1.0297 -1.0273 -0.8739 -0.8732 -0.1535 -0.1443 0.0584 0.0598 1.4736 1.4746 1.8035 1.8054 2.0063 2.0075 2.3228 2.3316 2.5026 2.5029 2.6396 2.6397 2.7627 2.7639 2.7760 2.7772 2.9632 2.9665 3.0042 3.0046 8.4720 8.4736 9.6273 9.6308 9.9934 10.0059 10.6806 10.6811 10.9831 10.9855 11.2530 11.2538 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 0.1471-0.1358 ( 5580 PWs) bands (ev): -28.5080 -28.5080 -28.4825 -28.4825 -15.8058 -15.8049 -15.7084 -15.7068 -13.9753 -13.9573 -13.9172 -13.9123 -13.8164 -13.8071 -13.7863 -13.7721 -11.2105 -11.1943 -11.1484 -11.1196 -10.1518 -10.1400 -10.0769 -10.0699 -10.0294 -9.9947 -9.9739 -9.9658 -3.4423 -3.4415 -3.3560 -3.3553 -1.7847 -1.7794 -1.3447 -1.3368 -0.9756 -0.9724 -0.7971 -0.7944 -0.1970 -0.1894 -0.0117 -0.0100 1.5147 1.5175 1.7585 1.7620 2.0319 2.0390 2.2967 2.3041 2.5273 2.5324 2.6217 2.6247 2.6685 2.6735 2.8015 2.8081 2.8810 2.8834 2.9977 3.0065 8.7416 8.7440 9.9048 9.9095 10.1673 10.1769 10.9011 10.9047 11.1645 11.1719 11.3944 11.3958 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 0.1471-0.1358 ( 5572 PWs) bands (ev): -28.4895 -28.4895 -28.4655 -28.4655 -15.6711 -15.6700 -15.6072 -15.6057 -14.0811 -14.0772 -13.9806 -13.9762 -13.8226 -13.8126 -13.7486 -13.7340 -11.3090 -11.2558 -11.1782 -11.1715 -10.2520 -10.2250 -10.1476 -10.1392 -10.1073 -10.0736 -9.9945 -9.9852 -3.9309 -3.9300 -3.6584 -3.6576 -1.5100 -1.5058 -1.1424 -1.1378 -0.8604 -0.8569 -0.6685 -0.6626 -0.3094 -0.3049 -0.2104 -0.2083 1.5089 1.5123 1.6554 1.6595 2.1479 2.1571 2.2993 2.3066 2.5060 2.5130 2.5623 2.5679 2.6268 2.6293 2.7374 2.7401 2.8408 2.8582 2.9065 2.9236 9.4051 9.4091 10.2718 10.2814 10.7778 10.7866 11.1876 11.1957 11.4681 11.4775 11.6737 11.6785 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 0.1471-0.1358 ( 5557 PWs) bands (ev): -28.4746 -28.4745 -28.4518 -28.4518 -15.5449 -15.5443 -15.5157 -15.5146 -14.2283 -14.2272 -14.0445 -14.0420 -13.8139 -13.8126 -13.6744 -13.6701 -11.3798 -11.3530 -11.1857 -11.1827 -10.3213 -10.3025 -10.2414 -10.2269 -10.1159 -10.1052 -10.0165 -10.0130 -4.2427 -4.2423 -3.8646 -3.8643 -1.3301 -1.3296 -0.9005 -0.8983 -0.7691 -0.7659 -0.6471 -0.6391 -0.4586 -0.4527 -0.3809 -0.3794 1.4275 1.4288 1.5836 1.5843 2.2075 2.2144 2.3721 2.3761 2.4468 2.4481 2.5581 2.5723 2.6249 2.6328 2.6932 2.6998 2.7719 2.7813 2.8709 2.8828 10.1835 10.1887 10.6160 10.6241 10.9421 10.9489 11.0262 11.0349 11.2833 11.2910 11.9654 11.9776 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 7.0178 ev ! total energy = -345.13347926 Ry Harris-Foulkes estimate = -345.13347926 Ry estimated scf accuracy < 7.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -114.53200896 Ry hartree contribution = 87.03347630 Ry xc contribution = -87.82429382 Ry ewald contribution = -229.81065278 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file SrH4O3.save init_run : 7.25s CPU 3.86s WALL ( 1 calls) electrons : 274.21s CPU 146.45s WALL ( 1 calls) Called by init_run: wfcinit : 6.32s CPU 3.31s WALL ( 1 calls) potinit : 0.22s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 241.53s CPU 128.77s WALL ( 13 calls) sum_band : 29.76s CPU 15.93s WALL ( 13 calls) v_of_rho : 0.15s CPU 0.08s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.14s CPU 0.08s WALL ( 14 calls) newd : 2.71s CPU 1.64s WALL ( 14 calls) mix_rho : 0.11s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.66s CPU 0.37s WALL ( 1080 calls) cegterg : 236.08s CPU 125.98s WALL ( 520 calls) Called by sum_band: sum_band:bec : 5.18s CPU 2.61s WALL ( 520 calls) addusdens : 1.15s CPU 0.80s WALL ( 13 calls) Called by *egterg: h_psi : 121.14s CPU 64.87s WALL ( 2718 calls) s_psi : 9.92s CPU 5.08s WALL ( 2718 calls) g_psi : 0.27s CPU 0.14s WALL ( 2158 calls) cdiaghg : 80.26s CPU 43.10s WALL ( 2678 calls) cegterg:over : 11.62s CPU 5.96s WALL ( 2158 calls) cegterg:upda : 8.59s CPU 4.50s WALL ( 2158 calls) cegterg:last : 2.47s CPU 1.40s WALL ( 520 calls) cdiaghg:chol : 4.32s CPU 2.41s WALL ( 2678 calls) cdiaghg:inve : 3.12s CPU 1.59s WALL ( 2678 calls) cdiaghg:para : 4.82s CPU 2.79s WALL ( 5356 calls) Called by h_psi: h_psi:vloc : 98.82s CPU 53.34s WALL ( 2718 calls) h_psi:vnl : 21.83s CPU 11.30s WALL ( 2718 calls) add_vuspsi : 12.09s CPU 6.19s WALL ( 2718 calls) General routines calbec : 13.13s CPU 6.84s WALL ( 3238 calls) fft : 0.32s CPU 0.17s WALL ( 418 calls) ffts : 0.04s CPU 0.03s WALL ( 108 calls) fftw : 107.65s CPU 58.04s WALL ( 528700 calls) interpolate : 0.14s CPU 0.07s WALL ( 108 calls) Parallel routines fft_scatter : 56.66s CPU 30.34s WALL ( 529226 calls) PWSCF : 4m46.18s CPU 2m36.46s WALL This run was terminated on: 4: 2:39 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=