Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 32 9 1860 814 127 Max 56 33 10 1866 834 130 Sum 4027 2345 673 134223 59419 9201 bravais-lattice index = 14 lattice parameter (alat) = 12.8749 a.u. unit-cell volume = 1363.0297 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 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)= 12.874904 celldm(2)= 1.000000 celldm(3)= 0.730518 celldm(4)= 0.308741 celldm(5)= 0.308741 celldm(6)= 0.327932 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.327932 0.944701 0.000000 ) a(3) = ( 0.225541 0.160452 0.676050 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.347128 -0.251230 ) b(2) = ( 0.000000 1.058536 -0.251230 ) b(3) = ( 0.000000 0.000000 1.479180 ) 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Si 4.00 28.08550 Si( 1.00) 2 Sym. Ops., with inversion, found 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 inversion 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_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2958361), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5916722), wk = 0.0250000 k( 4) = ( 0.0000000 0.2646340 -0.0628074), wk = 0.0250000 k( 5) = ( 0.0000000 0.2646340 0.2330287), wk = 0.0250000 k( 6) = ( 0.0000000 0.2646340 0.5288647), wk = 0.0250000 k( 7) = ( 0.0000000 0.2646340 -0.6544796), wk = 0.0250000 k( 8) = ( 0.0000000 0.2646340 -0.3586435), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5292679 0.1256148), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5292679 0.4214509), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5292679 0.7172870), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0867821 -0.0628074), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0867821 0.2330287), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0867821 0.5288647), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0867821 -0.6544796), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0867821 -0.3586435), wk = 0.0250000 k( 17) = ( 0.2500000 0.1778519 -0.1256148), wk = 0.0250000 k( 18) = ( 0.2500000 0.1778519 0.1702212), wk = 0.0250000 k( 19) = ( 0.2500000 0.1778519 0.4660573), wk = 0.0250000 k( 20) = ( 0.2500000 0.1778519 -0.7172870), wk = 0.0250000 k( 21) = ( 0.2500000 0.1778519 -0.4214509), wk = 0.0250000 k( 22) = ( 0.2500000 -0.6160500 0.0628074), wk = 0.0250000 k( 23) = ( 0.2500000 -0.6160500 0.3586435), wk = 0.0250000 k( 24) = ( 0.2500000 -0.6160500 0.6544796), wk = 0.0250000 k( 25) = ( 0.2500000 -0.6160500 -0.5288647), wk = 0.0250000 k( 26) = ( 0.2500000 -0.6160500 -0.2330287), wk = 0.0250000 k( 27) = ( 0.2500000 -0.3514160 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.3514160 0.2958361), wk = 0.0250000 k( 29) = ( 0.2500000 -0.3514160 0.5916722), wk = 0.0250000 k( 30) = ( 0.2500000 -0.3514160 -0.5916722), wk = 0.0250000 k( 31) = ( 0.2500000 -0.3514160 -0.2958361), wk = 0.0250000 k( 32) = ( -0.5000000 0.1735641 0.1256148), wk = 0.0125000 k( 33) = ( -0.5000000 0.1735641 0.4214509), wk = 0.0250000 k( 34) = ( -0.5000000 0.1735641 0.7172870), wk = 0.0250000 k( 35) = ( -0.5000000 0.4381981 0.0628074), wk = 0.0250000 k( 36) = ( -0.5000000 0.4381981 0.3586435), wk = 0.0250000 k( 37) = ( -0.5000000 0.4381981 0.6544796), wk = 0.0250000 k( 38) = ( -0.5000000 0.4381981 -0.5288647), wk = 0.0250000 k( 39) = ( -0.5000000 0.4381981 -0.2330287), wk = 0.0250000 k( 40) = ( -0.5000000 -0.3557038 0.2512297), wk = 0.0125000 k( 41) = ( -0.5000000 -0.3557038 0.5470658), wk = 0.0250000 k( 42) = ( -0.5000000 -0.3557038 0.8429018), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0125000 k( 33) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 38) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 39) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 134223 G-vectors FFT dimensions: ( 75, 75, 54) Smooth grid: 59419 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 220, 76) NL pseudopotentials 0.42 Mb ( 110, 248) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1866) G-vector shells 0.01 Mb ( 1866) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.02 Mb ( 220, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.58 Mb ( 248, 2, 76) Arrays for rho mixing 0.69 Mb ( 5625, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.99779, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 44.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 23.8 secs total energy = -304.81652370 Ry Harris-Foulkes estimate = -307.11869723 Ry estimated scf accuracy < 3.24587652 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.07E-03, avg # of iterations = 3.1 total cpu time spent up to now is 38.5 secs total energy = -305.72989546 Ry Harris-Foulkes estimate = -306.98255462 Ry estimated scf accuracy < 2.50430577 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-03, avg # of iterations = 1.1 total cpu time spent up to now is 46.9 secs total energy = -305.68644896 Ry Harris-Foulkes estimate = -305.92671722 Ry estimated scf accuracy < 0.36425965 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-04, avg # of iterations = 4.6 total cpu time spent up to now is 64.4 secs total energy = -306.25639798 Ry Harris-Foulkes estimate = -306.52349172 Ry estimated scf accuracy < 0.93341576 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-04, avg # of iterations = 1.1 total cpu time spent up to now is 73.2 secs total energy = -306.15742988 Ry Harris-Foulkes estimate = -306.27539903 Ry estimated scf accuracy < 0.43061486 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-04, avg # of iterations = 2.0 total cpu time spent up to now is 84.2 secs total energy = -306.24180295 Ry Harris-Foulkes estimate = -306.23971101 Ry estimated scf accuracy < 0.02571826 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.02E-05, avg # of iterations = 10.5 total cpu time spent up to now is 101.0 secs total energy = -306.23574016 Ry Harris-Foulkes estimate = -306.24391704 Ry estimated scf accuracy < 0.03166149 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.02E-05, avg # of iterations = 2.8 total cpu time spent up to now is 110.6 secs total energy = -306.23355588 Ry Harris-Foulkes estimate = -306.23680241 Ry estimated scf accuracy < 0.01466076 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-05, avg # of iterations = 4.1 total cpu time spent up to now is 124.1 secs total energy = -306.23581040 Ry Harris-Foulkes estimate = -306.23641836 Ry estimated scf accuracy < 0.00169679 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-06, avg # of iterations = 7.5 total cpu time spent up to now is 139.0 secs total energy = -306.23588958 Ry Harris-Foulkes estimate = -306.23599957 Ry estimated scf accuracy < 0.00035270 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-07, avg # of iterations = 3.1 total cpu time spent up to now is 152.5 secs total energy = -306.23605279 Ry Harris-Foulkes estimate = -306.23606057 Ry estimated scf accuracy < 0.00003117 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-08, avg # of iterations = 2.7 total cpu time spent up to now is 162.3 secs total energy = -306.23604991 Ry Harris-Foulkes estimate = -306.23605554 Ry estimated scf accuracy < 0.00001930 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-08, avg # of iterations = 3.1 total cpu time spent up to now is 174.2 secs total energy = -306.23605621 Ry Harris-Foulkes estimate = -306.23605368 Ry estimated scf accuracy < 0.00001574 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-08, avg # of iterations = 2.2 total cpu time spent up to now is 184.4 secs total energy = -306.23605447 Ry Harris-Foulkes estimate = -306.23605792 Ry estimated scf accuracy < 0.00002718 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-08, avg # of iterations = 1.0 total cpu time spent up to now is 192.8 secs total energy = -306.23604104 Ry Harris-Foulkes estimate = -306.23605462 Ry estimated scf accuracy < 0.00002088 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-08, avg # of iterations = 3.5 total cpu time spent up to now is 207.7 secs total energy = -306.23604644 Ry Harris-Foulkes estimate = -306.23604966 Ry estimated scf accuracy < 0.00000545 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-09, avg # of iterations = 4.0 total cpu time spent up to now is 218.9 secs total energy = -306.23604746 Ry Harris-Foulkes estimate = -306.23604746 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-11, avg # of iterations = 5.0 total cpu time spent up to now is 237.4 secs total energy = -306.23604811 Ry Harris-Foulkes estimate = -306.23604818 Ry estimated scf accuracy < 0.00000048 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-11, avg # of iterations = 4.0 total cpu time spent up to now is 251.9 secs total energy = -306.23604801 Ry Harris-Foulkes estimate = -306.23604812 Ry estimated scf accuracy < 0.00000027 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-11, avg # of iterations = 4.0 total cpu time spent up to now is 268.8 secs total energy = -306.23604804 Ry Harris-Foulkes estimate = -306.23604804 Ry estimated scf accuracy < 0.00000001 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 1.0 total cpu time spent up to now is 277.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7407 PWs) bands (ev): -19.4594 -19.4594 -18.5113 -18.5113 -18.0193 -18.0193 -17.9506 -17.9506 -17.4330 -17.4330 -17.3852 -17.3852 -17.3644 -17.3644 -17.3135 -17.3135 -8.5010 -8.5010 -7.9820 -7.9820 -7.6655 -7.6655 -5.6254 -5.6254 -5.5389 -5.5389 -5.3212 -5.3212 -5.2031 -5.2031 -5.0636 -5.0636 -3.5282 -3.5282 -3.0133 -3.0133 -2.7488 -2.7488 -2.1491 -2.1491 -2.1458 -2.1458 -2.0141 -2.0141 -1.8127 -1.8127 -1.7235 -1.7235 -1.5089 -1.5089 -1.4965 -1.4965 -1.3437 -1.3437 -0.9846 -0.9846 -0.8081 -0.8081 -0.7043 -0.7043 -0.4457 -0.4457 -0.2939 -0.2939 5.6845 5.6845 9.0809 9.0809 9.3174 9.3174 9.4050 9.4050 9.5618 9.5618 9.6173 9.6176 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 0.2958 ( 7398 PWs) bands (ev): -19.3539 -19.3539 -18.4474 -18.4474 -18.2501 -18.2501 -17.9324 -17.9324 -17.4254 -17.4254 -17.3843 -17.3843 -17.3723 -17.3723 -17.3226 -17.3226 -8.4931 -8.4931 -7.7966 -7.7966 -7.6464 -7.6464 -5.7047 -5.7047 -5.5122 -5.5122 -5.3332 -5.3332 -5.1364 -5.1364 -4.9370 -4.9370 -3.4872 -3.4872 -3.1053 -3.1053 -2.8167 -2.8167 -2.3390 -2.3390 -2.0900 -2.0900 -1.9887 -1.9887 -1.8975 -1.8975 -1.8125 -1.8125 -1.5383 -1.5383 -1.4366 -1.4366 -1.4082 -1.4082 -1.2443 -1.2443 -0.7923 -0.7923 -0.6202 -0.6202 -0.3272 -0.3272 -0.3059 -0.3059 6.1574 6.1574 8.8646 8.8646 9.2361 9.2361 9.2926 9.2926 9.4135 9.4135 9.8074 9.8121 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 0.5917 ( 7403 PWs) bands (ev): -19.0605 -19.0605 -18.6517 -18.6517 -18.2771 -18.2771 -18.0680 -18.0680 -17.4123 -17.4123 -17.4026 -17.4026 -17.3570 -17.3570 -17.3410 -17.3410 -8.3520 -8.3520 -8.0839 -8.0839 -6.9267 -6.9267 -6.1933 -6.1933 -5.2346 -5.2346 -5.2059 -5.2059 -5.1025 -5.1025 -4.9187 -4.9187 -3.3341 -3.3341 -3.1645 -3.1645 -2.9718 -2.9718 -2.6638 -2.6638 -2.1918 -2.1918 -2.0017 -2.0017 -1.9358 -1.9358 -1.7930 -1.7930 -1.7171 -1.7171 -1.6121 -1.6121 -1.3958 -1.3958 -1.3525 -1.3525 -0.8219 -0.8219 -0.6575 -0.6575 -0.1883 -0.1883 -0.1717 -0.1717 7.2948 7.2948 8.6171 8.6171 8.9221 8.9221 9.3183 9.3183 9.4381 9.4381 9.5028 9.5028 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 0.2646-0.0628 ( 7412 PWs) bands (ev): -19.3951 -19.3951 -18.6793 -18.6793 -18.0980 -18.0980 -17.7757 -17.7757 -17.4094 -17.4094 -17.3845 -17.3845 -17.3641 -17.3641 -17.3173 -17.3173 -8.7186 -8.7186 -8.1672 -8.1672 -7.1188 -7.1188 -5.7369 -5.7369 -5.5013 -5.5013 -5.3203 -5.3203 -5.1971 -5.1971 -5.1117 -5.1117 -3.4984 -3.4984 -2.9648 -2.9648 -2.7077 -2.7077 -2.2809 -2.2809 -2.1831 -2.1831 -2.0421 -2.0421 -1.8712 -1.8712 -1.7350 -1.7350 -1.6228 -1.6228 -1.5555 -1.5555 -1.1774 -1.1774 -1.1078 -1.1078 -0.7804 -0.7804 -0.6352 -0.6352 -0.3853 -0.3853 -0.2485 -0.2485 6.0616 6.0616 8.2601 8.2601 9.0805 9.0805 9.4359 9.4360 9.5813 9.5813 9.6973 9.6973 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 0.2646 0.2330 ( 7428 PWs) bands (ev): -19.3342 -19.3342 -18.5597 -18.5597 -18.1391 -18.1391 -17.9466 -17.9466 -17.4274 -17.4274 -17.3850 -17.3850 -17.3715 -17.3715 -17.3235 -17.3235 -8.3914 -8.3914 -8.2076 -8.2076 -7.2605 -7.2605 -5.7395 -5.7395 -5.4590 -5.4590 -5.3167 -5.3167 -5.1834 -5.1834 -5.0182 -5.0182 -3.4955 -3.4955 -3.1359 -3.1359 -2.7517 -2.7517 -2.3751 -2.3751 -2.2772 -2.2772 -1.9642 -1.9642 -1.8586 -1.8586 -1.7506 -1.7506 -1.5226 -1.5226 -1.4632 -1.4632 -1.3257 -1.3257 -1.0723 -1.0723 -0.8549 -0.8549 -0.6982 -0.6982 -0.4237 -0.4237 -0.2217 -0.2217 6.3188 6.3188 8.6995 8.6995 8.8531 8.8531 9.2121 9.2121 9.4985 9.4985 9.5726 9.5726 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 0.2646 0.5289 ( 7415 PWs) bands (ev): -19.1011 -19.1011 -18.5373 -18.5373 -18.3296 -18.3296 -18.0852 -18.0852 -17.4285 -17.4285 -17.3963 -17.3963 -17.3576 -17.3576 -17.3378 -17.3378 -8.4006 -8.4006 -7.9155 -7.9155 -7.1244 -7.1244 -6.0123 -6.0123 -5.3046 -5.3046 -5.2638 -5.2638 -5.0815 -5.0815 -4.9223 -4.9223 -3.4001 -3.4001 -3.2662 -3.2662 -2.8770 -2.8770 -2.7038 -2.7038 -2.2771 -2.2771 -2.0935 -2.0935 -1.8847 -1.8847 -1.7317 -1.7317 -1.6093 -1.6093 -1.4594 -1.4594 -1.3691 -1.3691 -1.2477 -1.2477 -0.8027 -0.8027 -0.7217 -0.7217 -0.3870 -0.3870 -0.1092 -0.1092 7.2554 7.2554 8.8329 8.8329 8.9503 8.9503 8.9912 8.9912 9.4040 9.4040 9.4568 9.4568 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 0.2646-0.6545 ( 7406 PWs) bands (ev): -18.9531 -18.9531 -18.7734 -18.7734 -18.3910 -18.3910 -17.9413 -17.9413 -17.4145 -17.4145 -17.3977 -17.3977 -17.3537 -17.3537 -17.3399 -17.3399 -8.6198 -8.6198 -7.8479 -7.8479 -6.6201 -6.6201 -6.4142 -6.4142 -5.2888 -5.2888 -5.1301 -5.1301 -5.0816 -5.0816 -5.0205 -5.0205 -3.3356 -3.3356 -3.1912 -3.1912 -3.0015 -3.0015 -2.6394 -2.6394 -2.2507 -2.2507 -2.0820 -2.0820 -1.9372 -1.9372 -1.7717 -1.7717 -1.6605 -1.6605 -1.5821 -1.5821 -1.3670 -1.3670 -1.2328 -1.2328 -0.8713 -0.8713 -0.7081 -0.7081 -0.2286 -0.2286 -0.1118 -0.1118 7.8148 7.8148 8.4057 8.4057 8.7060 8.7060 8.9866 8.9866 9.2154 9.2154 9.4741 9.4741 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 0.2646-0.3586 ( 7412 PWs) bands (ev): -19.2557 -19.2557 -18.6936 -18.6936 -18.2739 -18.2739 -17.7697 -17.7697 -17.4053 -17.4053 -17.3855 -17.3855 -17.3638 -17.3638 -17.3252 -17.3252 -8.7988 -8.7988 -7.9305 -7.9305 -6.9908 -6.9908 -5.9085 -5.9085 -5.4941 -5.4941 -5.2847 -5.2847 -5.1491 -5.1491 -4.9807 -4.9807 -3.4351 -3.4351 -2.9900 -2.9900 -2.8751 -2.8751 -2.3518 -2.3518 -2.2924 -2.2924 -2.1257 -2.1257 -1.8525 -1.8525 -1.7060 -1.7060 -1.6267 -1.6267 -1.5423 -1.5423 -1.3612 -1.3612 -1.1670 -1.1670 -0.8538 -0.8538 -0.6582 -0.6582 -0.2705 -0.2705 -0.1703 -0.1703 6.6610 6.6610 8.1737 8.1737 8.8906 8.8906 9.3646 9.3646 9.5757 9.5757 9.7408 9.7408 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 = 0.0000-0.5293 0.1256 ( 7430 PWs) bands (ev): -19.3011 -19.3011 -18.8552 -18.8552 -18.1137 -18.1137 -17.6939 -17.6939 -17.3840 -17.3840 -17.3792 -17.3792 -17.3582 -17.3582 -17.3246 -17.3246 -8.9054 -8.9054 -8.1873 -8.1873 -6.7013 -6.7013 -5.9193 -5.9193 -5.4497 -5.4497 -5.2829 -5.2829 -5.2378 -5.2378 -5.1596 -5.1596 -3.4585 -3.4585 -2.8519 -2.8519 -2.7098 -2.7098 -2.3692 -2.3692 -2.3642 -2.3642 -1.9755 -1.9755 -1.9351 -1.9351 -1.7491 -1.7491 -1.7023 -1.7023 -1.5760 -1.5760 -1.2758 -1.2758 -0.9272 -0.9272 -0.8792 -0.8792 -0.5138 -0.5138 -0.4453 -0.4453 -0.1346 -0.1346 6.8200 6.8200 7.2722 7.2722 8.9563 8.9563 9.4593 9.4593 9.5214 9.5214 9.8530 9.8530 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 = 0.0000-0.5293 0.4215 ( 7416 PWs) bands (ev): -19.2208 -19.2208 -18.7773 -18.7773 -18.2262 -18.2262 -17.7644 -17.7644 -17.4061 -17.4061 -17.3878 -17.3878 -17.3619 -17.3619 -17.3266 -17.3266 -8.7935 -8.7935 -8.0481 -8.0481 -6.7419 -6.7419 -6.0106 -6.0106 -5.4367 -5.4367 -5.2487 -5.2487 -5.1552 -5.1552 -5.1183 -5.1183 -3.4355 -3.4355 -3.0704 -3.0704 -2.7821 -2.7821 -2.4771 -2.4771 -2.3093 -2.3093 -2.0883 -2.0883 -1.8046 -1.8046 -1.7252 -1.7252 -1.5901 -1.5901 -1.5358 -1.5358 -1.3398 -1.3398 -1.0772 -1.0772 -0.9021 -0.9021 -0.5901 -0.5901 -0.4008 -0.4008 -0.1325 -0.1325 7.0697 7.0697 7.6746 7.6746 8.7777 8.7777 9.2033 9.2033 9.4926 9.4926 9.8373 9.8374 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 = 0.0000-0.5293 0.7173 ( 7417 PWs) bands (ev): -19.0332 -19.0332 -18.6063 -18.6063 -18.4604 -18.4604 -17.9543 -17.9543 -17.4303 -17.4303 -17.3925 -17.3925 -17.3561 -17.3561 -17.3346 -17.3346 -8.6237 -8.6237 -7.7256 -7.7256 -6.9388 -6.9388 -6.1112 -6.1112 -5.3495 -5.3495 -5.2035 -5.2035 -5.0813 -5.0813 -4.9983 -4.9983 -3.3924 -3.3924 -3.2996 -3.2996 -2.9177 -2.9177 -2.6803 -2.6803 -2.3258 -2.3258 -2.0851 -2.0851 -1.9173 -1.9173 -1.7275 -1.7275 -1.5900 -1.5900 -1.4371 -1.4371 -1.3179 -1.3179 -1.1556 -1.1556 -0.8485 -0.8485 -0.6933 -0.6933 -0.4965 -0.4965 -0.0526 -0.0526 7.7086 7.7086 8.5712 8.5712 8.8466 8.8466 8.9152 8.9152 9.0474 9.0474 9.5383 9.5386 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 = 0.2500-0.0868-0.0628 ( 7412 PWs) bands (ev): -19.3951 -19.3951 -18.6793 -18.6793 -18.0980 -18.0980 -17.7757 -17.7757 -17.4094 -17.4094 -17.3845 -17.3845 -17.3641 -17.3641 -17.3173 -17.3173 -8.7186 -8.7186 -8.1672 -8.1672 -7.1188 -7.1188 -5.7369 -5.7369 -5.5013 -5.5013 -5.3203 -5.3203 -5.1971 -5.1971 -5.1117 -5.1117 -3.4984 -3.4984 -2.9648 -2.9648 -2.7077 -2.7077 -2.2809 -2.2809 -2.1831 -2.1831 -2.0421 -2.0421 -1.8712 -1.8712 -1.7350 -1.7350 -1.6228 -1.6228 -1.5555 -1.5555 -1.1774 -1.1774 -1.1078 -1.1078 -0.7804 -0.7804 -0.6352 -0.6352 -0.3853 -0.3853 -0.2485 -0.2485 6.0616 6.0616 8.2601 8.2601 9.0805 9.0805 9.4359 9.4360 9.5813 9.5813 9.6972 9.6973 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 = 0.2500-0.0868 0.2330 ( 7428 PWs) bands (ev): -19.3342 -19.3342 -18.5597 -18.5597 -18.1391 -18.1391 -17.9466 -17.9466 -17.4274 -17.4274 -17.3850 -17.3850 -17.3715 -17.3715 -17.3235 -17.3235 -8.3914 -8.3914 -8.2076 -8.2076 -7.2605 -7.2605 -5.7395 -5.7395 -5.4590 -5.4590 -5.3167 -5.3167 -5.1834 -5.1834 -5.0182 -5.0182 -3.4955 -3.4955 -3.1359 -3.1359 -2.7517 -2.7517 -2.3751 -2.3751 -2.2772 -2.2772 -1.9642 -1.9642 -1.8586 -1.8586 -1.7506 -1.7506 -1.5226 -1.5226 -1.4632 -1.4632 -1.3257 -1.3257 -1.0723 -1.0723 -0.8549 -0.8549 -0.6982 -0.6982 -0.4237 -0.4237 -0.2217 -0.2217 6.3188 6.3188 8.6995 8.6995 8.8531 8.8531 9.2121 9.2121 9.4985 9.4985 9.5726 9.5726 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 = 0.2500-0.0868 0.5289 ( 7415 PWs) bands (ev): -19.1011 -19.1011 -18.5373 -18.5373 -18.3296 -18.3296 -18.0852 -18.0852 -17.4285 -17.4285 -17.3963 -17.3963 -17.3576 -17.3576 -17.3378 -17.3378 -8.4006 -8.4006 -7.9155 -7.9155 -7.1244 -7.1244 -6.0123 -6.0123 -5.3046 -5.3046 -5.2638 -5.2638 -5.0815 -5.0815 -4.9223 -4.9223 -3.4001 -3.4001 -3.2662 -3.2662 -2.8770 -2.8770 -2.7038 -2.7038 -2.2771 -2.2771 -2.0935 -2.0935 -1.8847 -1.8847 -1.7317 -1.7317 -1.6093 -1.6093 -1.4594 -1.4594 -1.3691 -1.3691 -1.2477 -1.2477 -0.8027 -0.8027 -0.7217 -0.7217 -0.3870 -0.3870 -0.1092 -0.1092 7.2554 7.2554 8.8329 8.8329 8.9503 8.9503 8.9912 8.9912 9.4040 9.4040 9.4568 9.4568 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 = 0.2500-0.0868-0.6545 ( 7406 PWs) bands (ev): -18.9531 -18.9531 -18.7734 -18.7734 -18.3910 -18.3910 -17.9413 -17.9413 -17.4145 -17.4145 -17.3977 -17.3977 -17.3537 -17.3537 -17.3399 -17.3399 -8.6198 -8.6198 -7.8479 -7.8479 -6.6201 -6.6201 -6.4142 -6.4142 -5.2888 -5.2888 -5.1301 -5.1301 -5.0816 -5.0816 -5.0205 -5.0205 -3.3356 -3.3356 -3.1912 -3.1912 -3.0015 -3.0015 -2.6394 -2.6394 -2.2507 -2.2507 -2.0820 -2.0820 -1.9372 -1.9372 -1.7717 -1.7717 -1.6605 -1.6605 -1.5821 -1.5821 -1.3670 -1.3670 -1.2328 -1.2328 -0.8713 -0.8713 -0.7081 -0.7081 -0.2286 -0.2286 -0.1118 -0.1118 7.8148 7.8148 8.4057 8.4057 8.7060 8.7060 8.9866 8.9866 9.2154 9.2154 9.4741 9.4741 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 = 0.2500-0.0868-0.3586 ( 7412 PWs) bands (ev): -19.2557 -19.2557 -18.6936 -18.6936 -18.2739 -18.2739 -17.7697 -17.7697 -17.4053 -17.4053 -17.3855 -17.3855 -17.3638 -17.3638 -17.3252 -17.3252 -8.7988 -8.7988 -7.9305 -7.9305 -6.9908 -6.9908 -5.9085 -5.9085 -5.4941 -5.4941 -5.2847 -5.2847 -5.1491 -5.1491 -4.9807 -4.9807 -3.4351 -3.4351 -2.9900 -2.9900 -2.8751 -2.8751 -2.3518 -2.3518 -2.2924 -2.2924 -2.1257 -2.1257 -1.8525 -1.8525 -1.7060 -1.7060 -1.6267 -1.6267 -1.5423 -1.5423 -1.3612 -1.3612 -1.1670 -1.1670 -0.8538 -0.8538 -0.6582 -0.6582 -0.2705 -0.2705 -0.1703 -0.1703 6.6610 6.6610 8.1737 8.1737 8.8906 8.8906 9.3646 9.3646 9.5757 9.5757 9.7408 9.7408 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 = 0.2500 0.1779-0.1256 ( 7401 PWs) bands (ev): -19.3441 -19.3441 -18.6808 -18.6808 -18.3463 -18.3463 -17.5688 -17.5688 -17.3991 -17.3991 -17.3837 -17.3837 -17.3651 -17.3651 -17.3193 -17.3193 -9.1140 -9.1140 -7.4884 -7.4884 -7.3207 -7.3207 -5.6914 -5.6914 -5.6417 -5.6417 -5.4272 -5.4272 -5.0905 -5.0905 -5.0593 -5.0593 -3.4590 -3.4590 -2.9656 -2.9656 -2.6851 -2.6851 -2.3543 -2.3543 -2.3405 -2.3405 -2.1168 -2.1168 -1.7857 -1.7857 -1.7258 -1.7258 -1.6754 -1.6754 -1.4211 -1.4211 -1.3087 -1.3087 -1.1040 -1.1040 -0.9105 -0.9105 -0.5031 -0.5031 -0.3026 -0.3026 -0.2046 -0.2046 6.2505 6.2505 8.5811 8.5811 8.7711 8.7711 9.1080 9.1080 9.1222 9.1222 9.7818 9.7818 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 = 0.2500 0.1779 0.1702 ( 7433 PWs) bands (ev): -19.3293 -19.3293 -18.4839 -18.4839 -18.3271 -18.3271 -17.8353 -17.8353 -17.4191 -17.4191 -17.3966 -17.3966 -17.3695 -17.3695 -17.3240 -17.3240 -8.6558 -8.6558 -7.7149 -7.7149 -7.4853 -7.4853 -5.6221 -5.6221 -5.5519 -5.5519 -5.3700 -5.3700 -5.0948 -5.0948 -5.0820 -5.0820 -3.4884 -3.4884 -3.2157 -3.2157 -2.6830 -2.6830 -2.4438 -2.4438 -2.1219 -2.1219 -2.0507 -2.0507 -1.9956 -1.9956 -1.6230 -1.6230 -1.5939 -1.5939 -1.3676 -1.3676 -1.3627 -1.3627 -0.9556 -0.9556 -0.9481 -0.9481 -0.6864 -0.6864 -0.4206 -0.4206 -0.2301 -0.2301 6.3254 6.3254 8.8317 8.8317 8.9803 8.9803 9.3926 9.3926 9.4470 9.4470 9.4749 9.4749 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 = 0.2500 0.1779 0.4661 ( 7435 PWs) bands (ev): -19.1323 -19.1323 -18.4551 -18.4551 -18.2914 -18.2914 -18.1670 -18.1670 -17.4338 -17.4338 -17.4062 -17.4062 -17.3547 -17.3547 -17.3370 -17.3370 -8.2916 -8.2916 -7.9388 -7.9388 -7.2536 -7.2536 -5.9373 -5.9373 -5.3095 -5.3095 -5.3025 -5.3025 -5.0199 -5.0199 -4.9761 -4.9761 -3.4261 -3.4261 -3.3373 -3.3373 -2.8122 -2.8122 -2.6677 -2.6677 -2.3579 -2.3579 -2.1224 -2.1224 -1.9004 -1.9004 -1.7931 -1.7931 -1.5345 -1.5345 -1.4411 -1.4411 -1.2235 -1.2235 -1.1511 -1.1511 -0.8496 -0.8496 -0.6224 -0.6224 -0.4678 -0.4678 -0.2081 -0.2081 7.1159 7.1159 8.9245 8.9245 8.9406 8.9406 9.1456 9.1456 9.2893 9.2893 9.6162 9.6163 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 = 0.2500 0.1779-0.7173 ( 7410 PWs) bands (ev): -18.8264 -18.8264 -18.7815 -18.7815 -18.6188 -18.6188 -17.8214 -17.8214 -17.4306 -17.4306 -17.3916 -17.3916 -17.3472 -17.3472 -17.3415 -17.3415 -8.8370 -8.8370 -7.4026 -7.4026 -6.7622 -6.7622 -6.4977 -6.4977 -5.3356 -5.3356 -5.1363 -5.1363 -5.0231 -5.0231 -5.0203 -5.0203 -3.3280 -3.3280 -3.2263 -3.2263 -2.9849 -2.9849 -2.6394 -2.6394 -2.3317 -2.3317 -2.1243 -2.1243 -1.9993 -1.9993 -1.7571 -1.7571 -1.6399 -1.6399 -1.5132 -1.5132 -1.3349 -1.3349 -1.1491 -1.1491 -0.9266 -0.9266 -0.6728 -0.6728 -0.1953 -0.1953 -0.1556 -0.1556 8.1228 8.1228 8.2879 8.2879 8.7372 8.7372 8.8715 8.8715 8.9283 8.9283 9.4896 9.4896 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 = 0.2500 0.1779-0.4215 ( 7424 PWs) bands (ev): -19.1531 -19.1531 -18.7214 -18.7214 -18.5281 -18.5281 -17.5877 -17.5877 -17.3925 -17.3925 -17.3847 -17.3847 -17.3583 -17.3583 -17.3284 -17.3284 -9.1607 -9.1607 -7.2351 -7.2351 -7.1239 -7.1239 -6.1046 -6.1046 -5.5749 -5.5749 -5.2814 -5.2814 -5.0225 -5.0225 -5.0057 -5.0057 -3.3826 -3.3826 -3.0143 -3.0143 -2.8395 -2.8395 -2.4855 -2.4855 -2.3304 -2.3304 -2.1016 -2.1016 -1.9328 -1.9328 -1.6696 -1.6696 -1.5942 -1.5942 -1.5850 -1.5850 -1.4672 -1.4672 -1.0947 -1.0947 -0.9747 -0.9747 -0.5554 -0.5554 -0.1763 -0.1763 -0.1315 -0.1315 6.9947 6.9947 8.4666 8.4666 8.6748 8.6748 8.7732 8.7732 9.0726 9.0726 9.5910 9.5910 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 = 0.2500-0.6160 0.0628 ( 7414 PWs) bands (ev): -19.2269 -19.2269 -18.8878 -18.8878 -18.3330 -18.3330 -17.4984 -17.4984 -17.3836 -17.3836 -17.3792 -17.3792 -17.3572 -17.3572 -17.3266 -17.3266 -9.2599 -9.2599 -7.6949 -7.6949 -6.6675 -6.6675 -6.0361 -6.0361 -5.6011 -5.6011 -5.3537 -5.3537 -5.1740 -5.1740 -5.0255 -5.0255 -3.4360 -3.4360 -2.8460 -2.8460 -2.7057 -2.7057 -2.5164 -2.5164 -2.3714 -2.3714 -2.0771 -2.0771 -1.9060 -1.9060 -1.7560 -1.7560 -1.6841 -1.6841 -1.4981 -1.4981 -1.3091 -1.3091 -1.0385 -1.0385 -0.8442 -0.8442 -0.5277 -0.5277 -0.3110 -0.3110 -0.0902 -0.0902 7.0049 7.0049 7.6223 7.6223 8.4439 8.4439 8.8680 8.8680 9.2536 9.2536 9.8828 9.8828 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 = 0.2500-0.6160 0.3586 ( 7423 PWs) bands (ev): -19.2185 -19.2185 -18.7379 -18.7379 -18.3263 -18.3263 -17.6978 -17.6978 -17.4081 -17.4081 -17.3912 -17.3912 -17.3616 -17.3616 -17.3272 -17.3272 -8.9211 -8.9211 -7.8069 -7.8069 -6.8771 -6.8771 -5.9226 -5.9226 -5.4843 -5.4843 -5.3185 -5.3185 -5.1746 -5.1746 -5.0450 -5.0450 -3.4468 -3.4468 -3.1691 -3.1691 -2.6255 -2.6255 -2.5323 -2.5323 -2.3056 -2.3056 -2.1899 -2.1899 -1.8199 -1.8199 -1.7242 -1.7242 -1.5605 -1.5605 -1.3958 -1.3958 -1.3617 -1.3617 -1.0843 -1.0843 -0.9199 -0.9199 -0.5542 -0.5542 -0.4385 -0.4385 -0.1291 -0.1291 6.9474 6.9474 7.9771 7.9771 8.9332 8.9332 9.1873 9.1873 9.3615 9.3615 9.5236 9.5236 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 = 0.2500-0.6160 0.6545 ( 7423 PWs) bands (ev): -19.0562 -19.0562 -18.6646 -18.6646 -18.2507 -18.2507 -18.0799 -18.0799 -17.4209 -17.4209 -17.4129 -17.4129 -17.3517 -17.3517 -17.3358 -17.3358 -8.3306 -8.3306 -8.1292 -8.1292 -6.8283 -6.8283 -6.0872 -6.0872 -5.3169 -5.3169 -5.2003 -5.2003 -5.1063 -5.1063 -5.0396 -5.0396 -3.4167 -3.4167 -3.3672 -3.3672 -2.7570 -2.7570 -2.7323 -2.7323 -2.3620 -2.3620 -2.0596 -2.0596 -1.9852 -1.9852 -1.8713 -1.8713 -1.4551 -1.4551 -1.3724 -1.3724 -1.2439 -1.2439 -1.0350 -1.0350 -0.9424 -0.9424 -0.7049 -0.7049 -0.4298 -0.4298 -0.1822 -0.1822 7.5144 7.5144 8.7417 8.7417 8.9455 8.9455 8.9820 8.9820 9.4183 9.4183 9.4708 9.4709 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 = 0.2500-0.6160-0.5289 ( 7415 PWs) bands (ev): -18.9259 -18.9259 -18.7261 -18.7261 -18.5322 -18.5322 -17.8640 -17.8640 -17.4364 -17.4364 -17.3924 -17.3924 -17.3483 -17.3483 -17.3375 -17.3375 -8.7633 -8.7633 -7.5713 -7.5713 -6.7464 -6.7464 -6.3307 -6.3307 -5.3370 -5.3370 -5.1930 -5.1930 -5.0849 -5.0849 -4.9986 -4.9986 -3.3961 -3.3961 -3.3089 -3.3089 -2.9003 -2.9003 -2.6633 -2.6633 -2.3057 -2.3057 -2.1752 -2.1752 -2.0326 -2.0326 -1.7407 -1.7407 -1.5710 -1.5710 -1.3839 -1.3839 -1.2397 -1.2397 -1.1276 -1.1276 -0.8869 -0.8869 -0.7202 -0.7202 -0.3978 -0.3978 -0.0995 -0.0995 8.2143 8.2143 8.3361 8.3361 8.6316 8.6316 8.7784 8.7784 9.0773 9.0773 9.3832 9.3832 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 = 0.2500-0.6160-0.2330 ( 7405 PWs) bands (ev): -19.0850 -19.0850 -18.8622 -18.8622 -18.4651 -18.4651 -17.5632 -17.5632 -17.4159 -17.4159 -17.3745 -17.3745 -17.3560 -17.3560 -17.3305 -17.3305 -9.1801 -9.1801 -7.4903 -7.4903 -6.5099 -6.5099 -6.4147 -6.4147 -5.5414 -5.5414 -5.2312 -5.2312 -5.1475 -5.1475 -5.0066 -5.0066 -3.4084 -3.4084 -3.0437 -3.0437 -2.8108 -2.8108 -2.5450 -2.5450 -2.3538 -2.3538 -2.0813 -2.0813 -1.8704 -1.8704 -1.7472 -1.7472 -1.6495 -1.6495 -1.4957 -1.4957 -1.3385 -1.3385 -1.1565 -1.1565 -0.8446 -0.8446 -0.6176 -0.6176 -0.2876 -0.2876 -0.0669 -0.0669 7.6948 7.6948 7.8137 7.8137 8.1275 8.1275 8.9247 8.9247 9.0956 9.0956 9.7012 9.7012 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 = 0.2500-0.3514 0.0000 ( 7426 PWs) bands (ev): -19.3113 -19.3113 -18.8206 -18.8206 -18.1806 -18.1806 -17.6273 -17.6273 -17.4022 -17.4022 -17.3836 -17.3836 -17.3622 -17.3622 -17.3214 -17.3214 -8.9812 -8.9812 -8.0633 -8.0633 -6.7067 -6.7067 -5.9716 -5.9716 -5.5040 -5.5040 -5.2733 -5.2733 -5.2243 -5.2243 -5.1260 -5.1260 -3.4850 -3.4850 -2.8779 -2.8779 -2.7129 -2.7129 -2.3958 -2.3958 -2.2728 -2.2728 -1.9742 -1.9742 -1.9005 -1.9005 -1.7863 -1.7863 -1.7369 -1.7369 -1.5152 -1.5152 -1.2597 -1.2597 -1.0818 -1.0818 -0.6473 -0.6473 -0.5775 -0.5775 -0.4762 -0.4762 -0.1546 -0.1546 6.5758 6.5758 8.1002 8.1002 8.1655 8.1655 9.2343 9.2343 9.4248 9.4248 9.9394 9.9404 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 = 0.2500-0.3514 0.2958 ( 7420 PWs) bands (ev): -19.2252 -19.2252 -18.7599 -18.7599 -18.2540 -18.2540 -17.7435 -17.7435 -17.4198 -17.4198 -17.3790 -17.3790 -17.3627 -17.3627 -17.3266 -17.3266 -8.8283 -8.8283 -7.9803 -7.9803 -6.7837 -6.7837 -6.0002 -6.0002 -5.3857 -5.3857 -5.3345 -5.3345 -5.2276 -5.2276 -5.0098 -5.0098 -3.4644 -3.4644 -3.0338 -3.0338 -2.7902 -2.7902 -2.4238 -2.4238 -2.3959 -2.3959 -2.0940 -2.0940 -1.8048 -1.8048 -1.7014 -1.7014 -1.6472 -1.6472 -1.4312 -1.4312 -1.2799 -1.2799 -1.1866 -1.1866 -0.8019 -0.8019 -0.6956 -0.6956 -0.4127 -0.4127 -0.0975 -0.0975 6.9391 6.9391 7.9409 7.9409 8.7162 8.7162 9.2967 9.2967 9.3981 9.3981 9.4966 9.4966 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 = 0.2500-0.3514 0.5917 ( 7418 PWs) bands (ev): -18.9972 -18.9972 -18.7513 -18.7513 -18.2854 -18.2854 -18.0250 -18.0250 -17.4190 -17.4190 -17.3995 -17.3995 -17.3519 -17.3519 -17.3390 -17.3390 -8.4541 -8.4541 -8.0643 -8.0643 -6.6555 -6.6555 -6.2357 -6.2357 -5.2482 -5.2482 -5.2266 -5.2266 -5.1540 -5.1540 -4.9946 -4.9946 -3.4029 -3.4029 -3.2857 -3.2857 -2.8766 -2.8766 -2.6989 -2.6989 -2.1915 -2.1915 -2.1663 -2.1663 -2.0115 -2.0115 -1.7798 -1.7798 -1.5312 -1.5312 -1.4034 -1.4034 -1.3054 -1.3054 -1.1718 -1.1718 -0.9121 -0.9121 -0.7696 -0.7696 -0.3028 -0.3028 -0.1335 -0.1335 7.8906 7.8906 8.2560 8.2560 8.8903 8.8903 9.0971 9.0971 9.1817 9.1817 9.4988 9.4989 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 = 0.2500-0.3514-0.5917 ( 7418 PWs) bands (ev): -18.9972 -18.9972 -18.7513 -18.7513 -18.2854 -18.2854 -18.0250 -18.0250 -17.4190 -17.4190 -17.3995 -17.3995 -17.3519 -17.3519 -17.3390 -17.3390 -8.4541 -8.4541 -8.0643 -8.0643 -6.6555 -6.6555 -6.2357 -6.2357 -5.2482 -5.2482 -5.2266 -5.2266 -5.1540 -5.1540 -4.9946 -4.9946 -3.4029 -3.4029 -3.2857 -3.2857 -2.8766 -2.8766 -2.6989 -2.6989 -2.1915 -2.1915 -2.1663 -2.1663 -2.0115 -2.0115 -1.7798 -1.7798 -1.5312 -1.5312 -1.4034 -1.4034 -1.3054 -1.3054 -1.1718 -1.1718 -0.9121 -0.9121 -0.7696 -0.7696 -0.3028 -0.3028 -0.1335 -0.1335 7.8906 7.8906 8.2560 8.2560 8.8903 8.8903 9.0971 9.0971 9.1817 9.1817 9.4988 9.4988 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 = 0.2500-0.3514-0.2958 ( 7420 PWs) bands (ev): -19.2252 -19.2252 -18.7599 -18.7599 -18.2540 -18.2540 -17.7435 -17.7435 -17.4198 -17.4198 -17.3790 -17.3790 -17.3627 -17.3627 -17.3266 -17.3266 -8.8283 -8.8283 -7.9803 -7.9803 -6.7837 -6.7837 -6.0002 -6.0002 -5.3857 -5.3857 -5.3345 -5.3345 -5.2276 -5.2276 -5.0098 -5.0098 -3.4644 -3.4644 -3.0338 -3.0338 -2.7902 -2.7902 -2.4238 -2.4238 -2.3959 -2.3959 -2.0940 -2.0940 -1.8048 -1.8048 -1.7014 -1.7014 -1.6472 -1.6472 -1.4312 -1.4312 -1.2799 -1.2799 -1.1866 -1.1866 -0.8019 -0.8019 -0.6956 -0.6956 -0.4127 -0.4127 -0.0975 -0.0975 6.9391 6.9391 7.9409 7.9409 8.7162 8.7162 9.2967 9.2967 9.3981 9.3981 9.4966 9.4966 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 =-0.5000 0.1736 0.1256 ( 7430 PWs) bands (ev): -19.3011 -19.3011 -18.8552 -18.8552 -18.1137 -18.1137 -17.6939 -17.6939 -17.3840 -17.3840 -17.3792 -17.3792 -17.3582 -17.3582 -17.3246 -17.3246 -8.9054 -8.9054 -8.1873 -8.1873 -6.7013 -6.7013 -5.9193 -5.9193 -5.4497 -5.4497 -5.2829 -5.2829 -5.2378 -5.2378 -5.1596 -5.1596 -3.4585 -3.4585 -2.8519 -2.8519 -2.7098 -2.7098 -2.3692 -2.3692 -2.3642 -2.3642 -1.9755 -1.9755 -1.9351 -1.9351 -1.7491 -1.7491 -1.7023 -1.7023 -1.5760 -1.5760 -1.2758 -1.2758 -0.9272 -0.9272 -0.8792 -0.8792 -0.5138 -0.5138 -0.4453 -0.4453 -0.1346 -0.1346 6.8200 6.8200 7.2722 7.2722 8.9563 8.9563 9.4593 9.4593 9.5214 9.5214 9.8530 9.8530 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 =-0.5000 0.1736 0.4215 ( 7416 PWs) bands (ev): -19.2208 -19.2208 -18.7773 -18.7773 -18.2262 -18.2262 -17.7644 -17.7644 -17.4061 -17.4061 -17.3878 -17.3878 -17.3619 -17.3619 -17.3266 -17.3266 -8.7935 -8.7935 -8.0481 -8.0481 -6.7419 -6.7419 -6.0106 -6.0106 -5.4367 -5.4367 -5.2487 -5.2487 -5.1552 -5.1552 -5.1183 -5.1183 -3.4355 -3.4355 -3.0704 -3.0704 -2.7821 -2.7821 -2.4771 -2.4771 -2.3093 -2.3093 -2.0883 -2.0883 -1.8046 -1.8046 -1.7252 -1.7252 -1.5901 -1.5901 -1.5358 -1.5358 -1.3398 -1.3398 -1.0772 -1.0772 -0.9021 -0.9021 -0.5901 -0.5901 -0.4008 -0.4008 -0.1325 -0.1325 7.0697 7.0697 7.6746 7.6746 8.7777 8.7777 9.2033 9.2033 9.4926 9.4926 9.8373 9.8374 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 =-0.5000 0.1736 0.7173 ( 7417 PWs) bands (ev): -19.0332 -19.0332 -18.6063 -18.6063 -18.4604 -18.4604 -17.9543 -17.9543 -17.4303 -17.4303 -17.3925 -17.3925 -17.3561 -17.3561 -17.3346 -17.3346 -8.6237 -8.6237 -7.7256 -7.7256 -6.9388 -6.9388 -6.1112 -6.1112 -5.3495 -5.3495 -5.2035 -5.2035 -5.0813 -5.0813 -4.9983 -4.9983 -3.3924 -3.3924 -3.2996 -3.2996 -2.9177 -2.9177 -2.6803 -2.6803 -2.3258 -2.3258 -2.0851 -2.0851 -1.9173 -1.9173 -1.7275 -1.7275 -1.5900 -1.5900 -1.4371 -1.4371 -1.3179 -1.3179 -1.1556 -1.1556 -0.8485 -0.8485 -0.6933 -0.6933 -0.4965 -0.4965 -0.0526 -0.0526 7.7086 7.7086 8.5712 8.5712 8.8466 8.8466 8.9152 8.9152 9.0474 9.0474 9.5383 9.5384 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 =-0.5000 0.4382 0.0628 ( 7414 PWs) bands (ev): -19.2269 -19.2269 -18.8878 -18.8878 -18.3330 -18.3330 -17.4984 -17.4984 -17.3836 -17.3836 -17.3792 -17.3792 -17.3572 -17.3572 -17.3266 -17.3266 -9.2599 -9.2599 -7.6949 -7.6949 -6.6675 -6.6675 -6.0361 -6.0361 -5.6011 -5.6011 -5.3537 -5.3537 -5.1740 -5.1740 -5.0255 -5.0255 -3.4360 -3.4360 -2.8460 -2.8460 -2.7057 -2.7057 -2.5164 -2.5164 -2.3714 -2.3714 -2.0771 -2.0771 -1.9060 -1.9060 -1.7560 -1.7560 -1.6841 -1.6841 -1.4981 -1.4981 -1.3091 -1.3091 -1.0385 -1.0385 -0.8442 -0.8442 -0.5277 -0.5277 -0.3110 -0.3110 -0.0902 -0.0902 7.0049 7.0049 7.6223 7.6223 8.4439 8.4439 8.8680 8.8680 9.2536 9.2536 9.8828 9.8828 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 =-0.5000 0.4382 0.3586 ( 7423 PWs) bands (ev): -19.2185 -19.2185 -18.7379 -18.7379 -18.3263 -18.3263 -17.6978 -17.6978 -17.4081 -17.4081 -17.3912 -17.3912 -17.3616 -17.3616 -17.3272 -17.3272 -8.9211 -8.9211 -7.8069 -7.8069 -6.8771 -6.8771 -5.9226 -5.9226 -5.4843 -5.4843 -5.3185 -5.3185 -5.1746 -5.1746 -5.0450 -5.0450 -3.4468 -3.4468 -3.1691 -3.1691 -2.6255 -2.6255 -2.5323 -2.5323 -2.3056 -2.3056 -2.1899 -2.1899 -1.8199 -1.8199 -1.7242 -1.7242 -1.5605 -1.5605 -1.3958 -1.3958 -1.3617 -1.3617 -1.0843 -1.0843 -0.9199 -0.9199 -0.5542 -0.5542 -0.4385 -0.4385 -0.1291 -0.1291 6.9474 6.9474 7.9771 7.9771 8.9332 8.9332 9.1873 9.1873 9.3615 9.3615 9.5236 9.5236 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 =-0.5000 0.4382 0.6545 ( 7423 PWs) bands (ev): -19.0562 -19.0562 -18.6646 -18.6646 -18.2507 -18.2507 -18.0799 -18.0799 -17.4209 -17.4209 -17.4129 -17.4129 -17.3517 -17.3517 -17.3358 -17.3358 -8.3306 -8.3306 -8.1292 -8.1292 -6.8283 -6.8283 -6.0872 -6.0872 -5.3169 -5.3169 -5.2003 -5.2003 -5.1063 -5.1063 -5.0396 -5.0396 -3.4167 -3.4167 -3.3672 -3.3672 -2.7570 -2.7570 -2.7323 -2.7323 -2.3620 -2.3620 -2.0596 -2.0596 -1.9852 -1.9852 -1.8713 -1.8713 -1.4551 -1.4551 -1.3724 -1.3724 -1.2439 -1.2439 -1.0350 -1.0350 -0.9424 -0.9424 -0.7049 -0.7049 -0.4298 -0.4298 -0.1822 -0.1822 7.5144 7.5144 8.7417 8.7417 8.9455 8.9455 8.9820 8.9820 9.4183 9.4183 9.4708 9.4708 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 =-0.5000 0.4382-0.5289 ( 7415 PWs) bands (ev): -18.9259 -18.9259 -18.7261 -18.7261 -18.5322 -18.5322 -17.8640 -17.8640 -17.4364 -17.4364 -17.3924 -17.3924 -17.3483 -17.3483 -17.3375 -17.3375 -8.7633 -8.7633 -7.5713 -7.5713 -6.7464 -6.7464 -6.3307 -6.3307 -5.3370 -5.3370 -5.1930 -5.1930 -5.0849 -5.0849 -4.9986 -4.9986 -3.3961 -3.3961 -3.3089 -3.3089 -2.9003 -2.9003 -2.6633 -2.6633 -2.3057 -2.3057 -2.1752 -2.1752 -2.0326 -2.0326 -1.7407 -1.7407 -1.5710 -1.5710 -1.3839 -1.3839 -1.2397 -1.2397 -1.1276 -1.1276 -0.8869 -0.8869 -0.7202 -0.7202 -0.3978 -0.3978 -0.0995 -0.0995 8.2143 8.2143 8.3361 8.3361 8.6316 8.6316 8.7784 8.7784 9.0773 9.0773 9.3832 9.3832 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 =-0.5000 0.4382-0.2330 ( 7405 PWs) bands (ev): -19.0850 -19.0850 -18.8622 -18.8622 -18.4651 -18.4651 -17.5632 -17.5632 -17.4159 -17.4159 -17.3745 -17.3745 -17.3560 -17.3560 -17.3305 -17.3305 -9.1801 -9.1801 -7.4903 -7.4903 -6.5099 -6.5099 -6.4147 -6.4147 -5.5414 -5.5414 -5.2312 -5.2312 -5.1475 -5.1475 -5.0066 -5.0066 -3.4084 -3.4084 -3.0437 -3.0437 -2.8108 -2.8108 -2.5450 -2.5450 -2.3538 -2.3538 -2.0813 -2.0813 -1.8704 -1.8704 -1.7472 -1.7472 -1.6495 -1.6495 -1.4957 -1.4957 -1.3385 -1.3385 -1.1565 -1.1565 -0.8446 -0.8446 -0.6176 -0.6176 -0.2876 -0.2876 -0.0669 -0.0669 7.6948 7.6948 7.8137 7.8137 8.1275 8.1275 8.9247 8.9247 9.0956 9.0956 9.7012 9.7013 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 =-0.5000-0.3557 0.2512 ( 7430 PWs) bands (ev): -19.0779 -19.0779 -18.9961 -18.9961 -18.4826 -18.4826 -17.3884 -17.3884 -17.3821 -17.3821 -17.3649 -17.3649 -17.3533 -17.3533 -17.3299 -17.3299 -9.4769 -9.4769 -7.2424 -7.2424 -6.7239 -6.7239 -6.1337 -6.1337 -5.7521 -5.7521 -5.3568 -5.3568 -5.1616 -5.1616 -4.9363 -4.9363 -3.4035 -3.4035 -2.8414 -2.8414 -2.6978 -2.6978 -2.6085 -2.6085 -2.4180 -2.4180 -2.0976 -2.0976 -1.9873 -1.9873 -1.8107 -1.8107 -1.6163 -1.6163 -1.4967 -1.4967 -1.1834 -1.1834 -1.1129 -1.1129 -0.9428 -0.9428 -0.5038 -0.5038 -0.2100 -0.2100 -0.0327 -0.0327 7.5738 7.5738 7.6173 7.6173 8.2835 8.2835 8.3896 8.3896 8.8077 8.8077 9.7292 9.7292 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 =-0.5000-0.3557 0.5471 ( 7417 PWs) bands (ev): -19.0900 -19.0900 -18.7949 -18.7949 -18.5567 -18.5567 -17.5217 -17.5217 -17.4213 -17.4213 -17.3783 -17.3783 -17.3557 -17.3557 -17.3314 -17.3314 -9.2392 -9.2392 -7.0774 -7.0774 -7.0485 -7.0485 -6.1642 -6.1642 -5.6097 -5.6097 -5.2431 -5.2431 -5.1608 -5.1608 -4.9759 -4.9759 -3.4065 -3.4065 -3.1729 -3.1729 -2.6843 -2.6843 -2.4965 -2.4965 -2.4332 -2.4332 -2.1218 -2.1218 -1.9225 -1.9225 -1.7356 -1.7356 -1.5921 -1.5921 -1.5223 -1.5223 -1.1920 -1.1920 -1.1436 -1.1436 -0.9555 -0.9555 -0.5644 -0.5644 -0.2747 -0.2747 -0.0963 -0.0963 7.3746 7.3746 8.3575 8.3575 8.4858 8.4858 8.5497 8.5497 8.9505 8.9505 9.6169 9.6170 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 =-0.5000-0.3557 0.8429 ( 7442 PWs) bands (ev): -18.9665 -18.9665 -18.7506 -18.7506 -18.4007 -18.4007 -17.9274 -17.9274 -17.4316 -17.4316 -17.4082 -17.4082 -17.3450 -17.3450 -17.3377 -17.3377 -8.6191 -8.6191 -7.8204 -7.8204 -6.6348 -6.6348 -6.3116 -6.3116 -5.3201 -5.3201 -5.1645 -5.1645 -5.1140 -5.1140 -5.0476 -5.0476 -3.4055 -3.4055 -3.3900 -3.3900 -2.8055 -2.8055 -2.6231 -2.6231 -2.3674 -2.3674 -2.2195 -2.2195 -1.9921 -1.9921 -1.8836 -1.8836 -1.4541 -1.4541 -1.3607 -1.3607 -1.1190 -1.1190 -1.0212 -1.0212 -0.9668 -0.9668 -0.7330 -0.7330 -0.3458 -0.3458 -0.2419 -0.2419 7.7788 7.7788 8.5540 8.5540 8.9680 8.9680 9.0167 9.0167 9.1163 9.1163 9.3138 9.3138 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 2.6040 ev ! total energy = -306.23604803 Ry Harris-Foulkes estimate = -306.23604804 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -269.49034820 Ry hartree contribution = 163.32598282 Ry xc contribution = -86.07718663 Ry ewald contribution = -113.99449603 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file SiO2.save init_run : 4.56s CPU 4.70s WALL ( 1 calls) electrons : 264.82s CPU 268.15s WALL ( 1 calls) Called by init_run: wfcinit : 3.87s CPU 3.96s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 230.81s CPU 233.75s WALL ( 21 calls) sum_band : 32.26s CPU 32.57s WALL ( 21 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 22 calls) v_h : 0.02s CPU 0.01s WALL ( 22 calls) v_xc : 0.11s CPU 0.11s WALL ( 22 calls) newd : 1.51s CPU 1.53s WALL ( 22 calls) mix_rho : 0.09s CPU 0.09s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.39s WALL ( 1806 calls) cegterg : 225.70s CPU 228.16s WALL ( 882 calls) Called by sum_band: sum_band:bec : 4.61s CPU 4.73s WALL ( 882 calls) addusdens : 0.78s CPU 0.79s WALL ( 21 calls) Called by *egterg: h_psi : 146.76s CPU 148.99s WALL ( 4043 calls) s_psi : 8.08s CPU 8.23s WALL ( 4043 calls) g_psi : 0.21s CPU 0.16s WALL ( 3119 calls) cdiaghg : 56.45s CPU 56.63s WALL ( 4001 calls) cegterg:over : 7.04s CPU 7.16s WALL ( 3119 calls) cegterg:upda : 4.33s CPU 4.37s WALL ( 3119 calls) cegterg:last : 1.78s CPU 1.74s WALL ( 924 calls) cdiaghg:chol : 2.59s CPU 2.52s WALL ( 4001 calls) cdiaghg:inve : 1.55s CPU 1.64s WALL ( 4001 calls) cdiaghg:para : 3.30s CPU 3.26s WALL ( 8002 calls) Called by h_psi: h_psi:vloc : 128.52s CPU 130.63s WALL ( 4043 calls) h_psi:vnl : 18.00s CPU 18.13s WALL ( 4043 calls) add_vuspsi : 8.86s CPU 8.98s WALL ( 4043 calls) General routines calbec : 12.26s CPU 12.29s WALL ( 4925 calls) fft : 0.30s CPU 0.29s WALL ( 666 calls) ffts : 0.05s CPU 0.05s WALL ( 172 calls) fftw : 145.75s CPU 147.85s WALL ( 894984 calls) interpolate : 0.12s CPU 0.13s WALL ( 172 calls) Parallel routines fft_scatter : 93.48s CPU 94.50s WALL ( 895822 calls) PWSCF : 4m36.19s CPU 4m45.14s WALL This run was terminated on: 8:37:53 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=