Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:42:18 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 89 52 15 3386 1489 244 Max 90 53 16 3391 1511 248 Sum 3237 1877 561 122021 53971 8835 bravais-lattice index = 14 lattice parameter (alat) = 11.7431 a.u. unit-cell volume = 1239.0502 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.743065 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.291922 celldm(5)= -0.291922 celldm(6)= -0.416156 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.416156 0.909293 0.000000 ) a(3) = ( -0.291922 -0.454647 0.841474 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.457670 0.594196 ) b(2) = ( 0.000000 1.099755 0.594196 ) b(3) = ( 0.000000 0.000000 1.188391 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 PseudoPot. # 4 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) H 1.00 1.00790 H( 1.00) Sr 10.00 87.62000 Sr( 1.00) O 6.00 15.99940 O( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( -0.2500000 ) ( 0 1 0 ) ( 0.2500000 ) ( -1 -1 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4207369 ) 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 [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2376782), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4753565), wk = 0.0160000 k( 4) = ( 0.0000000 0.2199511 0.1188391), wk = 0.0320000 k( 5) = ( 0.0000000 0.2199511 0.3565174), wk = 0.0320000 k( 6) = ( 0.0000000 0.2199511 0.5941956), wk = 0.0160000 k( 7) = ( 0.0000000 0.4399021 0.2376782), wk = 0.0320000 k( 8) = ( 0.0000000 0.4399021 0.4753565), wk = 0.0320000 k( 9) = ( 0.0000000 0.4399021 0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0915340 0.1188391), wk = 0.0320000 k( 11) = ( 0.2000000 0.0915340 0.3565174), wk = 0.0320000 k( 12) = ( 0.2000000 0.0915340 0.5941956), wk = 0.0160000 k( 13) = ( 0.2000000 0.3114850 0.2376782), wk = 0.0320000 k( 14) = ( 0.2000000 0.3114850 0.4753565), wk = 0.0320000 k( 15) = ( 0.2000000 0.3114850 0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.5314361 0.3565174), wk = 0.0320000 k( 17) = ( 0.2000000 0.5314361 0.5941956), wk = 0.0160000 k( 18) = ( 0.2000000 0.5314361 -0.1188391), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3483681 -0.1188391), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3483681 0.3565174), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3483681 -0.5941956), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1284171 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1284171 0.2376782), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1284171 0.4753565), wk = 0.0320000 k( 25) = ( 0.4000000 0.1830679 0.2376782), wk = 0.0320000 k( 26) = ( 0.4000000 0.1830679 0.4753565), wk = 0.0320000 k( 27) = ( 0.4000000 0.1830679 0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.4030190 0.3565174), wk = 0.0320000 k( 29) = ( 0.4000000 0.4030190 0.5941956), wk = 0.0160000 k( 30) = ( 0.4000000 0.4030190 -0.1188391), wk = 0.0320000 k( 31) = ( 0.4000000 0.6229700 0.4753565), wk = 0.0320000 k( 32) = ( 0.4000000 0.6229700 0.9507130), wk = 0.0320000 k( 33) = ( 0.4000000 0.6229700 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2568342 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2568342 0.2376782), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2568342 0.4753565), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0368831 0.1188391), wk = 0.0320000 k( 38) = ( 0.4000000 -0.0368831 0.3565174), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0368831 0.5941956), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 122021 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 53971 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 388, 96) NL pseudopotentials 0.64 Mb ( 194, 216) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3391) G-vector shells 0.01 Mb ( 1569) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 388, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.63 Mb ( 216, 2, 96) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.98335, renormalised to 80.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 9.6 secs per-process dynamical memory: 4.3 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 30.9 secs total energy = -427.00272757 Ry Harris-Foulkes estimate = -429.54227829 Ry estimated scf accuracy < 3.45080052 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-03, avg # of iterations = 3.8 total cpu time spent up to now is 51.2 secs total energy = -427.96931648 Ry Harris-Foulkes estimate = -429.90780154 Ry estimated scf accuracy < 4.13150651 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-03, avg # of iterations = 1.0 total cpu time spent up to now is 64.6 secs total energy = -427.96341416 Ry Harris-Foulkes estimate = -428.30310714 Ry estimated scf accuracy < 0.64803094 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-04, avg # of iterations = 4.1 total cpu time spent up to now is 86.5 secs total energy = -428.81362594 Ry Harris-Foulkes estimate = -429.04234831 Ry estimated scf accuracy < 0.89524422 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-04, avg # of iterations = 1.0 total cpu time spent up to now is 100.7 secs total energy = -428.73645990 Ry Harris-Foulkes estimate = -428.83086201 Ry estimated scf accuracy < 0.43302266 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-04, avg # of iterations = 2.7 total cpu time spent up to now is 117.3 secs total energy = -428.79054781 Ry Harris-Foulkes estimate = -428.79376433 Ry estimated scf accuracy < 0.06032533 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-05, avg # of iterations = 1.7 total cpu time spent up to now is 130.5 secs total energy = -428.77768992 Ry Harris-Foulkes estimate = -428.79228255 Ry estimated scf accuracy < 0.05143860 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-05, avg # of iterations = 3.8 total cpu time spent up to now is 145.3 secs total energy = -428.77707780 Ry Harris-Foulkes estimate = -428.78051628 Ry estimated scf accuracy < 0.01524538 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-05, avg # of iterations = 6.9 total cpu time spent up to now is 168.4 secs total energy = -428.78080283 Ry Harris-Foulkes estimate = -428.78099311 Ry estimated scf accuracy < 0.00111722 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.40E-06, avg # of iterations = 3.5 total cpu time spent up to now is 184.0 secs total energy = -428.78065776 Ry Harris-Foulkes estimate = -428.78085527 Ry estimated scf accuracy < 0.00066120 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-07, avg # of iterations = 2.2 total cpu time spent up to now is 199.1 secs total energy = -428.78072925 Ry Harris-Foulkes estimate = -428.78073985 Ry estimated scf accuracy < 0.00008503 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 3.4 total cpu time spent up to now is 215.0 secs total energy = -428.78072471 Ry Harris-Foulkes estimate = -428.78074136 Ry estimated scf accuracy < 0.00004294 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-08, avg # of iterations = 3.2 total cpu time spent up to now is 232.8 secs total energy = -428.78073443 Ry Harris-Foulkes estimate = -428.78073472 Ry estimated scf accuracy < 0.00000309 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-09, avg # of iterations = 4.0 total cpu time spent up to now is 250.5 secs total energy = -428.78073568 Ry Harris-Foulkes estimate = -428.78073574 Ry estimated scf accuracy < 0.00000360 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-09, avg # of iterations = 1.0 total cpu time spent up to now is 263.0 secs total energy = -428.78073473 Ry Harris-Foulkes estimate = -428.78073577 Ry estimated scf accuracy < 0.00000352 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-09, avg # of iterations = 1.0 total cpu time spent up to now is 276.2 secs total energy = -428.78073466 Ry Harris-Foulkes estimate = -428.78073487 Ry estimated scf accuracy < 0.00000139 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-09, avg # of iterations = 1.2 total cpu time spent up to now is 289.4 secs total energy = -428.78073424 Ry Harris-Foulkes estimate = -428.78073472 Ry estimated scf accuracy < 0.00000088 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 3.0 total cpu time spent up to now is 307.9 secs total energy = -428.78073456 Ry Harris-Foulkes estimate = -428.78073459 Ry estimated scf accuracy < 0.00000008 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.78E-11, avg # of iterations = 1.3 total cpu time spent up to now is 320.8 secs total energy = -428.78073456 Ry Harris-Foulkes estimate = -428.78073457 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-11, avg # of iterations = 3.0 total cpu time spent up to now is 339.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6761 PWs) bands (ev): -27.6103 -27.6103 -27.5848 -27.5848 -14.4404 -14.4404 -13.1914 -13.1914 -13.1702 -13.1702 -13.1141 -13.1141 -13.1009 -13.1009 -12.3347 -12.3347 -12.0654 -12.0654 -11.9871 -11.9871 -10.3129 -10.3129 -10.1753 -10.1753 -9.2624 -9.2624 -9.2252 -9.2252 -9.0952 -9.0952 -9.0054 -9.0054 -2.9408 -2.9408 -1.8379 -1.8379 -1.5042 -1.5042 -1.1310 -1.1310 -1.1097 -1.1097 0.3076 0.3076 1.0812 1.0812 1.1813 1.1813 1.2278 1.2278 1.4611 1.4611 1.8803 1.8803 1.9295 1.9295 2.2220 2.2220 3.1365 3.1365 3.4842 3.4842 3.5020 3.5020 3.5141 3.5141 3.5288 3.5288 3.8380 3.8380 3.8575 3.8575 3.8919 3.8919 3.9923 3.9923 4.0684 4.0684 4.0718 4.0718 8.7880 8.7880 10.7345 10.7345 12.2217 12.2217 12.3806 12.3806 12.3880 12.3880 12.7691 12.7691 12.8165 12.8165 13.2553 13.2562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2377 ( 6745 PWs) bands (ev): -27.6078 -27.6078 -27.5872 -27.5872 -14.3855 -14.3854 -13.5480 -13.5470 -13.2235 -13.2154 -13.1361 -13.1261 -12.7364 -12.7361 -12.3095 -12.2841 -12.0555 -12.0340 -11.9818 -11.9788 -10.3222 -10.3195 -10.2039 -10.1945 -9.2713 -9.2684 -9.2218 -9.2074 -9.1386 -9.1328 -9.0361 -9.0101 -2.8474 -2.8472 -1.7983 -1.7981 -1.7108 -1.7022 -1.1297 -1.1175 -0.8579 -0.8560 0.1513 0.1525 1.0585 1.0813 1.0977 1.0979 1.3113 1.3352 1.6172 1.6454 1.7123 1.7209 1.8990 1.9201 2.3668 2.3721 3.1997 3.2119 3.3766 3.3907 3.4506 3.4673 3.4823 3.4837 3.5550 3.5634 3.6418 3.6510 3.8199 3.8208 3.9332 3.9386 3.9445 3.9504 4.0354 4.0362 4.0622 4.0722 9.2704 9.2705 10.9072 10.9110 11.9975 12.0039 12.2125 12.2266 12.4236 12.4315 12.7104 12.7143 12.7687 12.7828 12.8725 12.8917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4754 ( 6740 PWs) bands (ev): -27.6014 -27.6014 -27.5935 -27.5935 -14.2139 -14.2132 -13.9242 -13.9229 -13.2413 -13.2343 -13.1956 -13.1934 -12.3763 -12.3757 -12.1807 -12.1765 -12.1056 -12.1027 -12.0209 -12.0104 -10.3185 -10.3075 -10.2691 -10.2507 -9.2708 -9.2617 -9.2214 -9.2188 -9.1606 -9.1546 -9.0935 -9.0716 -2.5871 -2.5864 -2.2113 -2.2103 -1.4445 -1.4271 -1.2105 -1.1914 -0.4798 -0.4760 -0.1461 -0.1425 0.9610 0.9809 0.9960 1.0134 1.5257 1.5390 1.6705 1.6732 1.6967 1.7057 1.8223 1.8416 2.6685 2.6727 3.0569 3.0615 3.2703 3.2812 3.3292 3.3312 3.4732 3.4740 3.5142 3.5144 3.6567 3.6582 3.7807 3.7810 3.8522 3.8554 3.8970 3.8977 4.0176 4.0262 4.0431 4.0556 10.3339 10.3359 11.1459 11.1543 11.7265 11.7337 11.8755 11.8813 12.1440 12.1577 12.4123 12.4148 12.6150 12.6295 12.7220 12.7329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2200 0.1188 ( 6733 PWs) bands (ev): -27.6085 -27.6085 -27.5866 -27.5866 -14.4158 -14.4157 -13.5251 -13.5238 -13.1730 -13.1623 -13.1237 -13.1212 -12.8263 -12.8225 -12.2917 -12.2666 -12.0536 -12.0293 -11.9462 -11.9357 -10.3262 -10.3225 -10.2083 -10.1981 -9.2666 -9.2621 -9.2274 -9.2207 -9.1322 -9.1198 -9.0592 -9.0381 -2.8624 -2.8620 -1.9957 -1.9914 -1.5194 -1.5170 -1.0910 -1.0884 -0.9278 -0.9234 0.2687 0.2694 1.0355 1.0452 1.1381 1.1703 1.2990 1.3160 1.4370 1.4654 1.8578 1.8816 1.9123 1.9240 2.4182 2.4226 3.1781 3.1865 3.2776 3.2817 3.4209 3.4300 3.4639 3.4771 3.5415 3.5503 3.7439 3.7553 3.7957 3.8033 3.9084 3.9132 3.9317 3.9423 4.0340 4.0376 4.0983 4.1048 9.2973 9.2980 10.8527 10.8553 11.7764 11.7867 11.9483 11.9562 12.1484 12.1608 12.8350 12.8415 12.8648 12.8666 13.1474 13.1737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2200 0.3565 ( 6737 PWs) bands (ev): -27.6043 -27.6043 -27.5906 -27.5906 -14.3153 -14.3151 -13.7995 -13.7980 -13.2160 -13.2076 -13.1549 -13.1499 -12.5711 -12.5678 -12.2215 -12.1966 -12.0875 -12.0646 -11.9032 -11.8930 -10.3364 -10.3240 -10.2541 -10.2313 -9.2727 -9.2635 -9.2141 -9.2023 -9.1878 -9.1692 -9.0948 -9.0655 -2.7129 -2.7120 -2.1075 -2.1065 -1.5437 -1.5341 -1.1265 -1.1129 -0.6037 -0.5971 0.0514 0.0564 0.9496 0.9631 1.0813 1.0836 1.4953 1.5111 1.5256 1.5451 1.6740 1.6872 1.9535 1.9677 2.5832 2.5867 3.1027 3.1066 3.2227 3.2274 3.3102 3.3152 3.4969 3.5002 3.5537 3.5611 3.6399 3.6463 3.7820 3.7889 3.8672 3.8715 3.9041 3.9093 4.0089 4.0179 4.0925 4.1027 10.0221 10.0237 11.0744 11.0797 11.6586 11.6699 11.9123 11.9180 12.1020 12.1124 12.3871 12.3990 12.6519 12.6654 12.8666 12.8913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2200 0.5942 ( 6738 PWs) bands (ev): -27.5986 -27.5986 -27.5962 -27.5962 -14.1501 -14.1495 -14.0471 -14.0469 -13.2130 -13.2041 -13.2022 -13.2003 -12.3676 -12.3514 -12.2455 -12.2432 -12.0084 -12.0030 -11.9681 -11.9624 -10.3349 -10.2975 -10.2852 -10.2827 -9.2590 -9.2536 -9.2394 -9.2303 -9.1573 -9.1472 -9.1403 -9.1265 -2.4591 -2.4589 -2.4094 -2.4088 -1.3313 -1.3271 -1.2546 -1.2465 -0.3253 -0.3209 -0.1537 -0.1446 0.9154 0.9345 0.9557 0.9584 1.5100 1.5108 1.5658 1.5715 1.8300 1.8357 1.8688 1.8699 2.7723 2.7789 2.9043 2.9090 3.2088 3.2143 3.2458 3.2589 3.5419 3.5513 3.5531 3.5667 3.7146 3.7165 3.7283 3.7356 3.8133 3.8151 3.8578 3.8672 4.0207 4.0239 4.0432 4.0443 10.8582 10.8591 10.9818 10.9833 11.6339 11.6357 11.7726 11.7768 11.9944 11.9967 12.1580 12.1602 12.6320 12.6360 12.6883 12.6998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4399 0.2377 ( 6745 PWs) bands (ev): -27.6046 -27.6046 -27.5903 -27.5903 -14.3551 -14.3549 -13.7958 -13.7949 -13.1807 -13.1737 -13.1469 -13.1446 -12.6424 -12.6391 -12.2251 -12.2027 -12.0134 -11.9953 -11.8328 -11.8271 -10.3462 -10.3381 -10.2676 -10.2505 -9.2685 -9.2566 -9.2240 -9.2138 -9.1944 -9.1654 -9.1381 -9.1122 -2.7131 -2.7125 -2.2160 -2.2137 -1.5212 -1.5197 -1.0369 -1.0354 -0.6340 -0.6310 0.2097 0.2121 0.9765 0.9812 1.0943 1.0991 1.3596 1.3660 1.5265 1.5473 1.7799 1.7987 1.9515 1.9545 2.6083 2.6105 3.0052 3.0152 3.1445 3.1474 3.3050 3.3100 3.4680 3.4774 3.4990 3.5109 3.7142 3.7243 3.7906 3.7937 3.8597 3.8654 3.8895 3.8917 4.0283 4.0352 4.0993 4.1061 10.3197 10.3238 10.9026 10.9062 11.4243 11.4292 11.7383 11.7493 11.9031 11.9242 12.4105 12.4238 12.5189 12.5270 12.8047 12.8160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4399 0.4754 ( 6751 PWs) bands (ev): -27.6022 -27.6022 -27.5926 -27.5926 -14.2942 -14.2938 -13.9104 -13.9093 -13.1900 -13.1886 -13.1653 -13.1616 -12.5419 -12.5350 -12.2202 -12.2114 -11.9761 -11.9623 -11.8521 -11.8473 -10.3584 -10.3234 -10.2844 -10.2707 -9.2621 -9.2608 -9.2214 -9.2039 -9.1963 -9.1840 -9.1615 -9.1384 -2.6179 -2.6169 -2.3254 -2.3233 -1.4416 -1.4348 -1.1113 -1.0990 -0.4824 -0.4750 0.1488 0.1571 0.9198 0.9366 0.9815 0.9831 1.3998 1.4085 1.6028 1.6178 1.7364 1.7477 1.9636 1.9741 2.6490 2.6564 3.0038 3.0089 3.1161 3.1216 3.2741 3.2817 3.5029 3.5118 3.5421 3.5512 3.6855 3.6918 3.7645 3.7739 3.8394 3.8441 3.8593 3.8657 4.0254 4.0317 4.0727 4.0773 10.7569 10.7617 10.9236 10.9274 11.4350 11.4375 11.6453 11.6530 11.9368 11.9474 12.2481 12.2518 12.4373 12.4518 12.8132 12.8162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4399 0.0000 ( 6731 PWs) bands (ev): -27.6057 -27.6057 -27.5892 -27.5892 -14.3789 -14.3787 -13.7399 -13.7385 -13.1675 -13.1658 -13.1583 -13.1555 -12.6611 -12.6608 -12.2346 -12.2185 -11.9507 -11.9490 -11.9087 -11.9086 -10.3491 -10.3287 -10.2552 -10.2406 -9.2627 -9.2606 -9.2250 -9.2158 -9.1698 -9.1626 -9.1255 -9.1134 -2.7388 -2.7382 -2.2375 -2.2334 -1.4356 -1.4354 -1.0804 -1.0697 -0.7159 -0.7096 0.2922 0.2948 0.9709 0.9884 1.0546 1.0551 1.3588 1.3770 1.4391 1.4483 1.8103 1.8169 2.0279 2.0392 2.7230 2.7271 2.8697 2.8741 3.1712 3.1753 3.3376 3.3456 3.4513 3.4554 3.5520 3.5588 3.7401 3.7422 3.7620 3.7623 3.8728 3.8799 3.8848 3.8861 4.0448 4.0482 4.0694 4.0772 10.0876 10.0896 10.9177 10.9210 11.4772 11.4795 11.6035 11.6102 11.9348 11.9399 12.5422 12.5443 12.6165 12.6180 13.0981 13.1030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0915 0.1188 ( 6733 PWs) bands (ev): -27.6085 -27.6085 -27.5866 -27.5866 -14.4158 -14.4157 -13.5251 -13.5238 -13.1730 -13.1623 -13.1237 -13.1212 -12.8263 -12.8225 -12.2917 -12.2666 -12.0536 -12.0293 -11.9462 -11.9357 -10.3262 -10.3225 -10.2083 -10.1981 -9.2666 -9.2621 -9.2274 -9.2207 -9.1322 -9.1198 -9.0592 -9.0381 -2.8624 -2.8620 -1.9957 -1.9914 -1.5194 -1.5170 -1.0910 -1.0884 -0.9278 -0.9234 0.2687 0.2694 1.0355 1.0452 1.1381 1.1703 1.2990 1.3160 1.4370 1.4654 1.8578 1.8816 1.9123 1.9240 2.4182 2.4226 3.1780 3.1865 3.2776 3.2817 3.4209 3.4301 3.4639 3.4771 3.5415 3.5503 3.7439 3.7553 3.7957 3.8033 3.9084 3.9132 3.9317 3.9423 4.0340 4.0376 4.0983 4.1048 9.2973 9.2980 10.8527 10.8553 11.7764 11.7867 11.9483 11.9562 12.1484 12.1608 12.8350 12.8415 12.8648 12.8666 13.1474 13.1736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0915 0.3565 ( 6737 PWs) bands (ev): -27.6043 -27.6043 -27.5906 -27.5906 -14.3153 -14.3151 -13.7995 -13.7980 -13.2160 -13.2076 -13.1549 -13.1499 -12.5711 -12.5678 -12.2214 -12.1966 -12.0875 -12.0646 -11.9032 -11.8930 -10.3364 -10.3240 -10.2541 -10.2313 -9.2727 -9.2635 -9.2141 -9.2023 -9.1878 -9.1692 -9.0948 -9.0655 -2.7129 -2.7120 -2.1075 -2.1065 -1.5437 -1.5342 -1.1265 -1.1129 -0.6037 -0.5971 0.0514 0.0564 0.9496 0.9631 1.0814 1.0836 1.4953 1.5111 1.5256 1.5451 1.6740 1.6872 1.9535 1.9677 2.5832 2.5867 3.1027 3.1066 3.2227 3.2273 3.3102 3.3153 3.4969 3.5002 3.5537 3.5611 3.6399 3.6463 3.7820 3.7889 3.8672 3.8715 3.9041 3.9093 4.0089 4.0179 4.0925 4.1027 10.0221 10.0237 11.0744 11.0797 11.6586 11.6699 11.9123 11.9180 12.1020 12.1124 12.3871 12.3990 12.6519 12.6654 12.8666 12.8913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0915 0.5942 ( 6738 PWs) bands (ev): -27.5986 -27.5986 -27.5962 -27.5962 -14.1501 -14.1495 -14.0470 -14.0468 -13.2130 -13.2041 -13.2022 -13.2003 -12.3676 -12.3514 -12.2455 -12.2432 -12.0085 -12.0030 -11.9681 -11.9624 -10.3349 -10.2975 -10.2852 -10.2827 -9.2590 -9.2536 -9.2394 -9.2303 -9.1573 -9.1472 -9.1403 -9.1265 -2.4592 -2.4589 -2.4094 -2.4088 -1.3314 -1.3272 -1.2545 -1.2465 -0.3253 -0.3209 -0.1537 -0.1446 0.9154 0.9345 0.9557 0.9584 1.5099 1.5108 1.5658 1.5715 1.8300 1.8358 1.8688 1.8699 2.7723 2.7789 2.9043 2.9090 3.2088 3.2143 3.2458 3.2589 3.5419 3.5513 3.5531 3.5667 3.7146 3.7165 3.7283 3.7356 3.8134 3.8151 3.8578 3.8672 4.0207 4.0239 4.0432 4.0443 10.8582 10.8591 10.9818 10.9833 11.6339 11.6357 11.7726 11.7768 11.9944 11.9967 12.1580 12.1602 12.6319 12.6360 12.6883 12.6999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3115 0.2377 ( 6731 PWs) bands (ev): -27.6057 -27.6057 -27.5892 -27.5892 -14.3789 -14.3787 -13.7399 -13.7385 -13.1675 -13.1658 -13.1583 -13.1555 -12.6611 -12.6608 -12.2346 -12.2185 -11.9507 -11.9490 -11.9087 -11.9086 -10.3491 -10.3287 -10.2552 -10.2406 -9.2627 -9.2606 -9.2250 -9.2158 -9.1698 -9.1626 -9.1255 -9.1134 -2.7388 -2.7382 -2.2375 -2.2334 -1.4356 -1.4354 -1.0804 -1.0697 -0.7159 -0.7096 0.2922 0.2948 0.9709 0.9884 1.0546 1.0551 1.3588 1.3770 1.4391 1.4483 1.8103 1.8169 2.0279 2.0392 2.7230 2.7271 2.8697 2.8741 3.1712 3.1753 3.3376 3.3456 3.4513 3.4554 3.5520 3.5588 3.7401 3.7422 3.7620 3.7623 3.8728 3.8799 3.8848 3.8861 4.0448 4.0482 4.0694 4.0772 10.0876 10.0896 10.9177 10.9210 11.4772 11.4795 11.6035 11.6102 11.9348 11.9399 12.5422 12.5443 12.6165 12.6180 13.0981 13.1029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3115 0.4754 ( 6743 PWs) bands (ev): -27.6006 -27.6006 -27.5943 -27.5943 -14.2410 -14.2408 -14.0106 -14.0098 -13.1813 -13.1808 -13.1677 -13.1616 -12.3795 -12.3741 -12.2104 -12.2002 -11.9962 -11.9912 -11.9497 -11.9472 -10.3663 -10.3177 -10.2880 -10.2795 -9.2667 -9.2620 -9.2276 -9.2071 -9.2008 -9.1916 -9.1595 -9.1447 -2.5436 -2.5426 -2.3108 -2.3102 -1.4445 -1.4328 -1.2338 -1.2179 -0.3006 -0.2952 0.0490 0.0496 0.8297 0.8483 0.8593 0.8720 1.4556 1.4621 1.5581 1.5668 1.7746 1.7749 2.0046 2.0096 2.9019 2.9036 2.9139 2.9167 3.1421 3.1435 3.2103 3.2217 3.5699 3.5750 3.5956 3.6043 3.6628 3.6693 3.7603 3.7631 3.8047 3.8099 3.8752 3.8772 3.9912 3.9981 4.0081 4.0155 10.8100 10.8112 11.0608 11.0638 11.6598 11.6646 11.6910 11.6928 11.9251 11.9277 12.0844 12.0856 12.5445 12.5496 12.7947 12.7954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3115 0.0000 ( 6734 PWs) bands (ev): -27.6077 -27.6077 -27.5872 -27.5872 -14.4219 -14.4219 -13.5805 -13.5805 -13.1749 -13.1749 -13.1678 -13.1678 -12.7932 -12.7932 -12.2171 -12.2171 -11.9676 -11.9676 -11.9097 -11.9097 -10.3332 -10.3332 -10.2275 -10.2275 -9.2559 -9.2559 -9.2226 -9.2226 -9.1308 -9.1308 -9.1175 -9.1175 -2.8120 -2.8120 -2.2755 -2.2755 -1.2119 -1.2119 -1.0391 -1.0391 -1.0244 -1.0244 0.4260 0.4260 1.1519 1.1519 1.1863 1.1863 1.1950 1.1950 1.2642 1.2642 1.9558 1.9558 1.9793 1.9793 2.6365 2.6365 2.9294 2.9294 3.1793 3.1793 3.3727 3.3727 3.3783 3.3783 3.5744 3.5744 3.7989 3.7989 3.8207 3.8207 3.8353 3.8353 3.8918 3.8918 4.0646 4.0646 4.0710 4.0710 9.7489 9.7489 10.8787 10.8787 11.5618 11.5618 11.5759 11.5759 11.5890 11.5890 12.9329 12.9329 12.9805 12.9805 12.9958 12.9958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5314 0.3565 ( 6751 PWs) bands (ev): -27.6022 -27.6022 -27.5926 -27.5926 -14.2942 -14.2938 -13.9104 -13.9093 -13.1900 -13.1885 -13.1653 -13.1616 -12.5419 -12.5350 -12.2202 -12.2114 -11.9761 -11.9623 -11.8521 -11.8473 -10.3584 -10.3234 -10.2844 -10.2707 -9.2621 -9.2608 -9.2214 -9.2039 -9.1963 -9.1840 -9.1615 -9.1384 -2.6179 -2.6169 -2.3254 -2.3233 -1.4416 -1.4348 -1.1113 -1.0990 -0.4824 -0.4750 0.1488 0.1571 0.9198 0.9366 0.9815 0.9831 1.3998 1.4084 1.6028 1.6178 1.7364 1.7477 1.9636 1.9741 2.6490 2.6564 3.0038 3.0089 3.1161 3.1216 3.2741 3.2817 3.5029 3.5118 3.5421 3.5512 3.6855 3.6918 3.7645 3.7739 3.8394 3.8441 3.8593 3.8657 4.0254 4.0317 4.0727 4.0773 10.7569 10.7617 10.9236 10.9274 11.4350 11.4375 11.6453 11.6530 11.9368 11.9474 12.2481 12.2518 12.4373 12.4518 12.8132 12.8162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5314 0.5942 ( 6743 PWs) bands (ev): -27.6006 -27.6006 -27.5943 -27.5943 -14.2410 -14.2408 -14.0106 -14.0098 -13.1813 -13.1808 -13.1677 -13.1616 -12.3795 -12.3741 -12.2104 -12.2002 -11.9961 -11.9912 -11.9497 -11.9472 -10.3663 -10.3177 -10.2880 -10.2795 -9.2667 -9.2620 -9.2276 -9.2071 -9.2008 -9.1916 -9.1595 -9.1447 -2.5436 -2.5426 -2.3108 -2.3102 -1.4445 -1.4328 -1.2338 -1.2179 -0.3006 -0.2952 0.0490 0.0496 0.8297 0.8483 0.8593 0.8720 1.4556 1.4621 1.5581 1.5668 1.7746 1.7749 2.0046 2.0096 2.9019 2.9036 2.9139 2.9167 3.1421 3.1435 3.2103 3.2217 3.5699 3.5750 3.5956 3.6043 3.6628 3.6693 3.7603 3.7631 3.8047 3.8099 3.8752 3.8772 3.9912 3.9981 4.0081 4.0155 10.8100 10.8112 11.0608 11.0638 11.6598 11.6646 11.6910 11.6928 11.9251 11.9277 12.0844 12.0856 12.5445 12.5496 12.7947 12.7954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5314-0.1188 ( 6752 PWs) bands (ev): -27.6041 -27.6041 -27.5907 -27.5907 -14.3379 -14.3374 -13.7764 -13.7748 -13.2190 -13.2151 -13.1939 -13.1911 -12.6751 -12.6724 -12.2321 -12.2223 -11.9067 -11.8870 -11.8373 -11.8272 -10.3454 -10.3288 -10.2704 -10.2556 -9.2551 -9.2485 -9.2084 -9.1967 -9.1813 -9.1747 -9.1614 -9.1446 -2.6893 -2.6889 -2.4297 -2.4275 -1.2481 -1.2405 -0.9973 -0.9967 -0.7626 -0.7572 0.2890 0.2955 1.0903 1.1022 1.1222 1.1355 1.3061 1.3163 1.4357 1.4513 1.8409 1.8599 1.9264 1.9391 2.5639 2.5668 2.8507 2.8538 3.1870 3.1881 3.3180 3.3210 3.3882 3.3947 3.5471 3.5514 3.7177 3.7285 3.7998 3.8123 3.8242 3.8308 3.8703 3.8787 4.0611 4.0660 4.0801 4.0849 10.5795 10.5815 10.8352 10.8391 11.4205 11.4230 11.4704 11.4829 11.6424 11.6525 12.4080 12.4172 12.5076 12.5199 12.8748 12.8788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3484-0.1188 ( 6737 PWs) bands (ev): -27.6043 -27.6043 -27.5906 -27.5906 -14.3153 -14.3151 -13.7995 -13.7980 -13.2160 -13.2076 -13.1549 -13.1499 -12.5711 -12.5678 -12.2215 -12.1966 -12.0875 -12.0646 -11.9032 -11.8930 -10.3364 -10.3240 -10.2541 -10.2313 -9.2727 -9.2635 -9.2141 -9.2023 -9.1878 -9.1692 -9.0948 -9.0655 -2.7129 -2.7120 -2.1075 -2.1065 -1.5437 -1.5341 -1.1265 -1.1129 -0.6038 -0.5971 0.0514 0.0564 0.9496 0.9631 1.0814 1.0836 1.4953 1.5111 1.5256 1.5451 1.6740 1.6872 1.9535 1.9677 2.5832 2.5867 3.1027 3.1066 3.2227 3.2274 3.3102 3.3152 3.4969 3.5002 3.5537 3.5611 3.6399 3.6463 3.7820 3.7889 3.8672 3.8715 3.9041 3.9093 4.0088 4.0179 4.0925 4.1027 10.0221 10.0237 11.0744 11.0797 11.6586 11.6699 11.9123 11.9180 12.1020 12.1124 12.3871 12.3990 12.6519 12.6654 12.8666 12.8913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3484 0.3565 ( 6721 PWs) bands (ev): -27.6023 -27.6023 -27.5925 -27.5925 -14.2595 -14.2591 -13.8626 -13.8599 -13.2444 -13.2369 -13.1688 -13.1674 -12.6196 -12.6140 -12.2844 -12.2679 -11.9953 -11.9680 -11.7889 -11.7871 -10.3343 -10.3198 -10.2811 -10.2415 -9.2598 -9.2520 -9.2166 -9.1997 -9.1914 -9.1778 -9.1267 -9.0866 -2.6871 -2.6855 -2.3002 -2.2973 -1.3837 -1.3731 -1.0350 -1.0334 -0.5677 -0.5560 -0.0045 0.0051 1.0131 1.0247 1.2378 1.2445 1.4216 1.4271 1.5967 1.6220 1.6636 1.6769 1.8283 1.8398 2.5183 2.5188 2.9074 2.9121 3.2658 3.2677 3.3433 3.3472 3.4514 3.4587 3.5006 3.5078 3.6582 3.6704 3.7775 3.7881 3.8216 3.8273 3.8700 3.8749 4.0613 4.0706 4.1257 4.1353 10.4033 10.4081 11.1799 11.1853 11.4033 11.4104 11.8052 11.8145 11.8947 11.9062 12.2041 12.2162 12.5079 12.5206 12.8189 12.8303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3484-0.5942 ( 6752 PWs) bands (ev): -27.6005 -27.6005 -27.5943 -27.5943 -14.2025 -14.2016 -13.9263 -13.9255 -13.2351 -13.2317 -13.2289 -13.2246 -12.5822 -12.5701 -12.3345 -12.3304 -11.8507 -11.8473 -11.8308 -11.8247 -10.3292 -10.3116 -10.2783 -10.2697 -9.2478 -9.2456 -9.2119 -9.2114 -9.1736 -9.1634 -9.1415 -9.1364 -2.5874 -2.5873 -2.5056 -2.5048 -1.1773 -1.1748 -1.0717 -1.0640 -0.5441 -0.5339 -0.0225 -0.0094 1.0921 1.1145 1.1427 1.1516 1.4421 1.4521 1.5483 1.5605 1.7696 1.7729 1.8060 1.8091 2.5232 2.5245 2.7649 2.7679 3.2821 3.2833 3.3173 3.3271 3.4527 3.4566 3.5299 3.5345 3.6366 3.6411 3.7371 3.7426 3.8498 3.8501 3.8786 3.8800 4.0812 4.0859 4.0912 4.0923 10.8420 10.8424 10.9944 10.9964 11.4993 11.5029 11.5662 11.5682 11.8508 11.8564 12.0681 12.0694 12.3366 12.3440 12.8460 12.8635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1284 0.0000 ( 6745 PWs) bands (ev): -27.6078 -27.6078 -27.5872 -27.5872 -14.3855 -14.3854 -13.5480 -13.5470 -13.2235 -13.2154 -13.1361 -13.1261 -12.7364 -12.7361 -12.3095 -12.2841 -12.0555 -12.0340 -11.9818 -11.9788 -10.3222 -10.3195 -10.2039 -10.1945 -9.2713 -9.2684 -9.2218 -9.2074 -9.1386 -9.1328 -9.0361 -9.0101 -2.8474 -2.8472 -1.7983 -1.7981 -1.7108 -1.7022 -1.1297 -1.1175 -0.8579 -0.8560 0.1513 0.1525 1.0585 1.0813 1.0977 1.0979 1.3113 1.3352 1.6172 1.6454 1.7123 1.7209 1.8990 1.9201 2.3668 2.3721 3.1997 3.2119 3.3766 3.3907 3.4506 3.4673 3.4823 3.4837 3.5550 3.5634 3.6418 3.6510 3.8199 3.8208 3.9332 3.9386 3.9445 3.9504 4.0354 4.0362 4.0622 4.0722 9.2704 9.2705 10.9072 10.9110 11.9975 12.0039 12.2125 12.2266 12.4236 12.4315 12.7104 12.7143 12.7687 12.7828 12.8725 12.8917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1284 0.2377 ( 6729 PWs) bands (ev): -27.6058 -27.6058 -27.5891 -27.5891 -14.3358 -14.3357 -13.6799 -13.6759 -13.2438 -13.2327 -13.1275 -13.1261 -12.7070 -12.6958 -12.2063 -12.1855 -12.1640 -12.1524 -11.8615 -11.8586 -10.3274 -10.3217 -10.2318 -10.2048 -9.2687 -9.2656 -9.2154 -9.2073 -9.1595 -9.1590 -9.0575 -9.0246 -2.7964 -2.7953 -1.9730 -1.9691 -1.6019 -1.5910 -1.0929 -1.0909 -0.7346 -0.7220 0.0469 0.0504 0.9935 1.0003 1.2536 1.2538 1.4452 1.4478 1.5181 1.5554 1.7412 1.7639 1.7825 1.7888 2.4269 2.4342 3.1583 3.1622 3.2980 3.3027 3.4395 3.4486 3.5104 3.5108 3.5257 3.5346 3.5813 3.5852 3.7885 3.7990 3.8793 3.8833 3.9064 3.9177 4.0123 4.0224 4.1522 4.1620 9.6370 9.6371 11.0467 11.0518 11.8055 11.8150 12.0098 12.0140 12.3318 12.3321 12.3392 12.3432 12.7838 12.7989 13.0902 13.1109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1284 0.4754 ( 6724 PWs) bands (ev): -27.6006 -27.6006 -27.5942 -27.5942 -14.1826 -14.1823 -13.9393 -13.9375 -13.2540 -13.2429 -13.1957 -13.1906 -12.5214 -12.5119 -12.3282 -12.3056 -11.9962 -11.9756 -11.8428 -11.8391 -10.3226 -10.3051 -10.2814 -10.2467 -9.2575 -9.2527 -9.2246 -9.2154 -9.1726 -9.1519 -9.1099 -9.0801 -2.6232 -2.6216 -2.3231 -2.3207 -1.3305 -1.3156 -1.1230 -1.1101 -0.4602 -0.4466 -0.1795 -0.1698 1.0084 1.0237 1.1491 1.1621 1.5275 1.5430 1.5957 1.6017 1.7079 1.7186 1.7777 1.7971 2.5768 2.5823 2.8475 2.8487 3.3166 3.3264 3.3993 3.4082 3.4571 3.4602 3.4908 3.4937 3.6371 3.6440 3.7657 3.7716 3.8053 3.8084 3.8750 3.8833 4.0516 4.0590 4.1156 4.1243 10.4691 10.4701 11.1802 11.1868 11.6117 11.6170 11.8470 11.8578 11.9063 11.9273 12.0803 12.0842 12.7587 12.7680 12.8617 12.8805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1831 0.2377 ( 6745 PWs) bands (ev): -27.6046 -27.6046 -27.5903 -27.5903 -14.3551 -14.3549 -13.7958 -13.7949 -13.1807 -13.1737 -13.1468 -13.1446 -12.6424 -12.6390 -12.2251 -12.2027 -12.0134 -11.9953 -11.8328 -11.8271 -10.3462 -10.3381 -10.2676 -10.2505 -9.2685 -9.2566 -9.2240 -9.2138 -9.1944 -9.1654 -9.1381 -9.1122 -2.7131 -2.7125 -2.2160 -2.2137 -1.5212 -1.5197 -1.0369 -1.0354 -0.6340 -0.6310 0.2097 0.2121 0.9765 0.9812 1.0943 1.0991 1.3596 1.3660 1.5265 1.5473 1.7799 1.7987 1.9515 1.9545 2.6083 2.6105 3.0052 3.0152 3.1445 3.1473 3.3050 3.3100 3.4680 3.4774 3.4990 3.5109 3.7142 3.7243 3.7906 3.7938 3.8597 3.8654 3.8894 3.8917 4.0283 4.0352 4.0993 4.1061 10.3197 10.3238 10.9026 10.9062 11.4243 11.4292 11.7383 11.7493 11.9031 11.9242 12.4105 12.4238 12.5189 12.5270 12.8047 12.8160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1831 0.4754 ( 6751 PWs) bands (ev): -27.6022 -27.6022 -27.5926 -27.5926 -14.2942 -14.2938 -13.9104 -13.9093 -13.1900 -13.1886 -13.1653 -13.1616 -12.5419 -12.5350 -12.2202 -12.2113 -11.9761 -11.9624 -11.8521 -11.8473 -10.3584 -10.3234 -10.2844 -10.2707 -9.2621 -9.2608 -9.2214 -9.2039 -9.1963 -9.1840 -9.1615 -9.1384 -2.6179 -2.6169 -2.3254 -2.3233 -1.4416 -1.4348 -1.1113 -1.0990 -0.4824 -0.4750 0.1488 0.1571 0.9198 0.9366 0.9815 0.9831 1.3998 1.4084 1.6028 1.6178 1.7364 1.7477 1.9635 1.9741 2.6490 2.6564 3.0038 3.0089 3.1161 3.1215 3.2741 3.2817 3.5029 3.5118 3.5421 3.5512 3.6855 3.6918 3.7645 3.7739 3.8394 3.8441 3.8593 3.8656 4.0254 4.0318 4.0727 4.0773 10.7569 10.7617 10.9236 10.9274 11.4350 11.4375 11.6453 11.6530 11.9368 11.9474 12.2480 12.2518 12.4373 12.4518 12.8132 12.8163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1831 0.0000 ( 6731 PWs) bands (ev): -27.6057 -27.6057 -27.5892 -27.5892 -14.3789 -14.3787 -13.7398 -13.7385 -13.1675 -13.1659 -13.1583 -13.1555 -12.6611 -12.6608 -12.2346 -12.2185 -11.9507 -11.9490 -11.9087 -11.9086 -10.3491 -10.3287 -10.2552 -10.2406 -9.2627 -9.2606 -9.2250 -9.2158 -9.1698 -9.1626 -9.1255 -9.1134 -2.7388 -2.7382 -2.2375 -2.2334 -1.4356 -1.4354 -1.0804 -1.0697 -0.7159 -0.7096 0.2922 0.2948 0.9709 0.9884 1.0546 1.0551 1.3588 1.3770 1.4391 1.4483 1.8103 1.8169 2.0279 2.0392 2.7230 2.7271 2.8697 2.8741 3.1712 3.1753 3.3376 3.3456 3.4513 3.4554 3.5520 3.5588 3.7401 3.7422 3.7620 3.7623 3.8728 3.8799 3.8848 3.8861 4.0448 4.0482 4.0694 4.0772 10.0876 10.0896 10.9177 10.9210 11.4772 11.4795 11.6035 11.6102 11.9348 11.9399 12.5422 12.5443 12.6165 12.6180 13.0982 13.1029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4030 0.3565 ( 6751 PWs) bands (ev): -27.6022 -27.6022 -27.5926 -27.5926 -14.2942 -14.2938 -13.9104 -13.9093 -13.1900 -13.1886 -13.1653 -13.1616 -12.5419 -12.5350 -12.2202 -12.2113 -11.9761 -11.9624 -11.8521 -11.8473 -10.3584 -10.3234 -10.2844 -10.2707 -9.2621 -9.2608 -9.2214 -9.2039 -9.1963 -9.1840 -9.1615 -9.1384 -2.6179 -2.6169 -2.3254 -2.3233 -1.4416 -1.4348 -1.1113 -1.0990 -0.4824 -0.4750 0.1488 0.1571 0.9198 0.9366 0.9815 0.9831 1.3998 1.4084 1.6028 1.6178 1.7364 1.7477 1.9635 1.9741 2.6490 2.6564 3.0038 3.0089 3.1161 3.1215 3.2741 3.2817 3.5029 3.5118 3.5421 3.5512 3.6855 3.6918 3.7645 3.7739 3.8394 3.8441 3.8593 3.8656 4.0254 4.0318 4.0727 4.0773 10.7569 10.7617 10.9236 10.9274 11.4350 11.4375 11.6453 11.6530 11.9368 11.9474 12.2480 12.2518 12.4373 12.4518 12.8132 12.8162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4030 0.5942 ( 6743 PWs) bands (ev): -27.6006 -27.6006 -27.5943 -27.5943 -14.2410 -14.2408 -14.0106 -14.0098 -13.1813 -13.1809 -13.1676 -13.1616 -12.3795 -12.3741 -12.2104 -12.2002 -11.9962 -11.9912 -11.9497 -11.9472 -10.3663 -10.3177 -10.2880 -10.2795 -9.2667 -9.2620 -9.2276 -9.2071 -9.2008 -9.1916 -9.1595 -9.1447 -2.5436 -2.5426 -2.3108 -2.3102 -1.4445 -1.4328 -1.2337 -1.2179 -0.3006 -0.2952 0.0490 0.0496 0.8297 0.8483 0.8593 0.8720 1.4556 1.4621 1.5581 1.5668 1.7746 1.7749 2.0046 2.0096 2.9019 2.9036 2.9139 2.9167 3.1421 3.1435 3.2103 3.2217 3.5699 3.5750 3.5956 3.6043 3.6628 3.6693 3.7603 3.7631 3.8047 3.8099 3.8752 3.8772 3.9912 3.9981 4.0081 4.0155 10.8100 10.8112 11.0608 11.0638 11.6598 11.6646 11.6910 11.6928 11.9251 11.9277 12.0844 12.0856 12.5445 12.5496 12.7947 12.7954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4030-0.1188 ( 6752 PWs) bands (ev): -27.6041 -27.6041 -27.5907 -27.5907 -14.3379 -14.3374 -13.7764 -13.7748 -13.2190 -13.2151 -13.1939 -13.1911 -12.6751 -12.6724 -12.2321 -12.2223 -11.9067 -11.8870 -11.8373 -11.8272 -10.3454 -10.3288 -10.2704 -10.2556 -9.2551 -9.2485 -9.2084 -9.1967 -9.1813 -9.1747 -9.1614 -9.1446 -2.6893 -2.6889 -2.4297 -2.4275 -1.2481 -1.2406 -0.9973 -0.9967 -0.7626 -0.7572 0.2890 0.2955 1.0903 1.1022 1.1222 1.1355 1.3061 1.3163 1.4357 1.4513 1.8409 1.8599 1.9264 1.9391 2.5639 2.5668 2.8507 2.8538 3.1869 3.1881 3.3180 3.3210 3.3882 3.3947 3.5471 3.5514 3.7177 3.7285 3.7998 3.8123 3.8242 3.8308 3.8703 3.8787 4.0611 4.0660 4.0801 4.0849 10.5795 10.5815 10.8352 10.8391 11.4205 11.4230 11.4704 11.4829 11.6424 11.6525 12.4080 12.4172 12.5076 12.5199 12.8748 12.8788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6230 0.4754 ( 6738 PWs) bands (ev): -27.5986 -27.5986 -27.5962 -27.5962 -14.1501 -14.1495 -14.0470 -14.0469 -13.2130 -13.2041 -13.2022 -13.2003 -12.3676 -12.3514 -12.2455 -12.2432 -12.0085 -12.0030 -11.9681 -11.9624 -10.3349 -10.2975 -10.2852 -10.2827 -9.2590 -9.2536 -9.2394 -9.2303 -9.1573 -9.1472 -9.1403 -9.1265 -2.4592 -2.4589 -2.4094 -2.4088 -1.3313 -1.3272 -1.2545 -1.2465 -0.3253 -0.3209 -0.1537 -0.1446 0.9154 0.9345 0.9557 0.9584 1.5099 1.5108 1.5658 1.5715 1.8300 1.8358 1.8688 1.8699 2.7723 2.7789 2.9043 2.9090 3.2088 3.2143 3.2458 3.2589 3.5419 3.5513 3.5531 3.5667 3.7146 3.7165 3.7283 3.7356 3.8133 3.8151 3.8578 3.8672 4.0207 4.0239 4.0432 4.0443 10.8582 10.8591 10.9818 10.9833 11.6339 11.6357 11.7726 11.7768 11.9944 11.9967 12.1580 12.1602 12.6320 12.6360 12.6883 12.6998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6230 0.9507 ( 6752 PWs) bands (ev): -27.6005 -27.6005 -27.5943 -27.5943 -14.2025 -14.2016 -13.9263 -13.9255 -13.2351 -13.2317 -13.2289 -13.2246 -12.5822 -12.5701 -12.3345 -12.3304 -11.8507 -11.8473 -11.8308 -11.8247 -10.3292 -10.3116 -10.2783 -10.2697 -9.2478 -9.2456 -9.2119 -9.2114 -9.1736 -9.1634 -9.1415 -9.1364 -2.5874 -2.5873 -2.5056 -2.5048 -1.1773 -1.1748 -1.0717 -1.0640 -0.5441 -0.5339 -0.0225 -0.0094 1.0921 1.1145 1.1427 1.1516 1.4421 1.4521 1.5483 1.5605 1.7696 1.7729 1.8060 1.8091 2.5232 2.5245 2.7649 2.7679 3.2821 3.2833 3.3173 3.3271 3.4526 3.4566 3.5299 3.5345 3.6366 3.6411 3.7371 3.7426 3.8498 3.8501 3.8786 3.8800 4.0812 4.0859 4.0912 4.0923 10.8420 10.8424 10.9944 10.9964 11.4993 11.5029 11.5662 11.5682 11.8508 11.8564 12.0681 12.0694 12.3366 12.3440 12.8461 12.8635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6230-0.0000 ( 6730 PWs) bands (ev): -27.6012 -27.6012 -27.5935 -27.5935 -14.2125 -14.2125 -13.8596 -13.8596 -13.2681 -13.2681 -13.2666 -13.2666 -12.6355 -12.6355 -12.3377 -12.3377 -11.8063 -11.8063 -11.7878 -11.7878 -10.3164 -10.3164 -10.2705 -10.2705 -9.2358 -9.2358 -9.1957 -9.1957 -9.1688 -9.1688 -9.1564 -9.1564 -2.6492 -2.6492 -2.5740 -2.5740 -0.9708 -0.9708 -0.9661 -0.9661 -0.7404 -0.7404 0.0304 0.0304 1.2883 1.2883 1.3076 1.3076 1.3688 1.3688 1.4486 1.4486 1.7539 1.7539 1.7718 1.7718 2.4160 2.4160 2.6672 2.6672 3.3237 3.3237 3.3710 3.3710 3.3829 3.3829 3.4783 3.4783 3.7231 3.7231 3.7797 3.7797 3.7921 3.7921 3.8038 3.8038 4.1186 4.1186 4.1235 4.1235 10.9362 10.9362 11.0313 11.0313 11.4161 11.4161 11.4251 11.4251 11.5730 11.5730 12.1366 12.1366 12.2439 12.2439 12.6919 12.6919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2568-0.0000 ( 6740 PWs) bands (ev): -27.6014 -27.6014 -27.5935 -27.5935 -14.2139 -14.2132 -13.9242 -13.9229 -13.2413 -13.2343 -13.1956 -13.1934 -12.3763 -12.3757 -12.1807 -12.1765 -12.1056 -12.1027 -12.0209 -12.0104 -10.3185 -10.3075 -10.2691 -10.2507 -9.2708 -9.2617 -9.2214 -9.2188 -9.1606 -9.1546 -9.0935 -9.0716 -2.5871 -2.5864 -2.2113 -2.2103 -1.4445 -1.4271 -1.2105 -1.1914 -0.4798 -0.4760 -0.1461 -0.1425 0.9610 0.9809 0.9960 1.0134 1.5257 1.5390 1.6705 1.6732 1.6967 1.7057 1.8223 1.8416 2.6685 2.6727 3.0569 3.0615 3.2703 3.2812 3.3292 3.3312 3.4732 3.4740 3.5142 3.5144 3.6567 3.6582 3.7807 3.7810 3.8522 3.8554 3.8970 3.8977 4.0176 4.0262 4.0431 4.0556 10.3339 10.3359 11.1459 11.1543 11.7265 11.7337 11.8755 11.8813 12.1440 12.1577 12.4123 12.4148 12.6150 12.6295 12.7220 12.7329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2568 0.2377 ( 6724 PWs) bands (ev): -27.6006 -27.6006 -27.5942 -27.5942 -14.1826 -14.1823 -13.9393 -13.9375 -13.2540 -13.2429 -13.1957 -13.1906 -12.5214 -12.5119 -12.3282 -12.3056 -11.9962 -11.9756 -11.8428 -11.8391 -10.3226 -10.3051 -10.2814 -10.2467 -9.2575 -9.2527 -9.2246 -9.2154 -9.1726 -9.1519 -9.1099 -9.0801 -2.6232 -2.6216 -2.3231 -2.3207 -1.3305 -1.3156 -1.1230 -1.1101 -0.4602 -0.4466 -0.1795 -0.1698 1.0084 1.0237 1.1491 1.1621 1.5275 1.5430 1.5957 1.6017 1.7079 1.7186 1.7777 1.7971 2.5768 2.5823 2.8475 2.8487 3.3166 3.3264 3.3993 3.4082 3.4571 3.4602 3.4908 3.4937 3.6371 3.6440 3.7657 3.7716 3.8053 3.8084 3.8750 3.8833 4.0516 4.0590 4.1156 4.1243 10.4691 10.4701 11.1802 11.1868 11.6117 11.6170 11.8470 11.8578 11.9063 11.9273 12.0803 12.0842 12.7587 12.7680 12.8617 12.8805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2568 0.4754 ( 6762 PWs) bands (ev): -27.5986 -27.5986 -27.5961 -27.5961 -14.0937 -14.0936 -13.9930 -13.9912 -13.2821 -13.2748 -13.2431 -13.2428 -12.5401 -12.5385 -12.4627 -12.4473 -11.8396 -11.8223 -11.7656 -11.7646 -10.3072 -10.3025 -10.2887 -10.2624 -9.2337 -9.2282 -9.2206 -9.2169 -9.1649 -9.1577 -9.1403 -9.1141 -2.6381 -2.6367 -2.5257 -2.5242 -1.0950 -1.0843 -0.9914 -0.9913 -0.4156 -0.4020 -0.2907 -0.2832 1.1988 1.2146 1.3741 1.4001 1.4079 1.4091 1.5775 1.5934 1.6225 1.6302 1.7419 1.7448 2.4930 2.4975 2.5920 2.5954 3.3558 3.3648 3.4058 3.4100 3.4309 3.4354 3.4370 3.4396 3.6170 3.6195 3.7375 3.7436 3.8074 3.8126 3.8780 3.8841 4.1212 4.1238 4.1258 4.1266 10.8241 10.8253 11.2265 11.2294 11.4507 11.4559 11.6302 11.6513 11.8054 11.8086 11.8910 11.8913 12.3866 12.3958 12.4110 12.4145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0369 0.1188 ( 6737 PWs) bands (ev): -27.6043 -27.6043 -27.5906 -27.5906 -14.3153 -14.3151 -13.7995 -13.7980 -13.2160 -13.2076 -13.1549 -13.1499 -12.5711 -12.5678 -12.2214 -12.1966 -12.0875 -12.0646 -11.9032 -11.8930 -10.3364 -10.3240 -10.2541 -10.2313 -9.2727 -9.2635 -9.2141 -9.2023 -9.1878 -9.1692 -9.0948 -9.0655 -2.7129 -2.7120 -2.1075 -2.1065 -1.5437 -1.5342 -1.1264 -1.1129 -0.6037 -0.5970 0.0514 0.0564 0.9496 0.9631 1.0813 1.0836 1.4953 1.5111 1.5256 1.5451 1.6740 1.6872 1.9535 1.9677 2.5832 2.5867 3.1027 3.1066 3.2227 3.2273 3.3102 3.3152 3.4969 3.5002 3.5537 3.5611 3.6399 3.6463 3.7820 3.7889 3.8672 3.8715 3.9041 3.9093 4.0089 4.0179 4.0925 4.1027 10.0221 10.0237 11.0744 11.0797 11.6586 11.6699 11.9123 11.9180 12.1021 12.1124 12.3871 12.3990 12.6519 12.6654 12.8666 12.8913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0369 0.3565 ( 6721 PWs) bands (ev): -27.6023 -27.6023 -27.5925 -27.5925 -14.2595 -14.2591 -13.8626 -13.8599 -13.2444 -13.2369 -13.1688 -13.1674 -12.6196 -12.6140 -12.2844 -12.2679 -11.9953 -11.9680 -11.7889 -11.7871 -10.3343 -10.3198 -10.2811 -10.2415 -9.2598 -9.2520 -9.2166 -9.1997 -9.1914 -9.1778 -9.1267 -9.0866 -2.6871 -2.6855 -2.3002 -2.2973 -1.3837 -1.3731 -1.0350 -1.0334 -0.5677 -0.5560 -0.0045 0.0051 1.0131 1.0247 1.2378 1.2445 1.4216 1.4271 1.5967 1.6220 1.6636 1.6769 1.8283 1.8398 2.5183 2.5188 2.9074 2.9121 3.2658 3.2677 3.3433 3.3472 3.4514 3.4587 3.5006 3.5078 3.6582 3.6704 3.7775 3.7881 3.8216 3.8273 3.8700 3.8749 4.0613 4.0707 4.1257 4.1353 10.4033 10.4081 11.1799 11.1853 11.4033 11.4104 11.8052 11.8145 11.8947 11.9062 12.2041 12.2162 12.5079 12.5206 12.8189 12.8303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0369 0.5942 ( 6752 PWs) bands (ev): -27.6005 -27.6005 -27.5943 -27.5943 -14.2025 -14.2016 -13.9263 -13.9255 -13.2351 -13.2317 -13.2289 -13.2246 -12.5822 -12.5701 -12.3345 -12.3304 -11.8507 -11.8473 -11.8308 -11.8247 -10.3292 -10.3116 -10.2783 -10.2697 -9.2478 -9.2456 -9.2119 -9.2114 -9.1736 -9.1634 -9.1415 -9.1364 -2.5874 -2.5873 -2.5056 -2.5048 -1.1773 -1.1748 -1.0717 -1.0640 -0.5441 -0.5339 -0.0225 -0.0094 1.0920 1.1145 1.1427 1.1516 1.4421 1.4521 1.5483 1.5605 1.7696 1.7729 1.8060 1.8091 2.5232 2.5245 2.7649 2.7679 3.2821 3.2833 3.3173 3.3271 3.4526 3.4566 3.5299 3.5345 3.6365 3.6411 3.7371 3.7426 3.8498 3.8501 3.8786 3.8801 4.0812 4.0859 4.0912 4.0923 10.8420 10.8424 10.9944 10.9964 11.4993 11.5029 11.5662 11.5682 11.8508 11.8564 12.0681 12.0694 12.3366 12.3440 12.8460 12.8635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.1683 ev ! total energy = -428.78073457 Ry Harris-Foulkes estimate = -428.78073457 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -130.71996066 Ry hartree contribution = 107.86562676 Ry xc contribution = -113.52312469 Ry ewald contribution = -292.40327598 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file SrGexHO2x2.save init_run : 14.30s CPU 7.56s WALL ( 1 calls) electrons : 588.64s CPU 330.07s WALL ( 1 calls) Called by init_run: wfcinit : 12.98s CPU 6.71s WALL ( 1 calls) potinit : 0.21s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 486.71s CPU 276.46s WALL ( 20 calls) sum_band : 96.47s CPU 50.47s WALL ( 20 calls) v_of_rho : 0.32s CPU 0.16s WALL ( 21 calls) v_h : 0.04s CPU 0.01s WALL ( 21 calls) v_xc : 0.28s CPU 0.15s WALL ( 21 calls) newd : 4.72s CPU 2.76s WALL ( 21 calls) mix_rho : 0.25s CPU 0.13s WALL ( 20 calls) Called by c_bands: init_us_2 : 1.57s CPU 0.85s WALL ( 1599 calls) cegterg : 474.50s CPU 270.22s WALL ( 780 calls) Called by sum_band: sum_band:bec : 9.12s CPU 4.66s WALL ( 780 calls) addusdens : 2.39s CPU 1.62s WALL ( 20 calls) Called by *egterg: h_psi : 333.97s CPU 179.41s WALL ( 3116 calls) s_psi : 21.90s CPU 11.71s WALL ( 3116 calls) g_psi : 0.44s CPU 0.27s WALL ( 2297 calls) cdiaghg : 80.36s CPU 55.16s WALL ( 3077 calls) cegterg:over : 16.27s CPU 10.01s WALL ( 2297 calls) cegterg:upda : 12.84s CPU 7.71s WALL ( 2297 calls) cegterg:last : 3.83s CPU 2.92s WALL ( 780 calls) cdiaghg:chol : 4.75s CPU 3.19s WALL ( 3077 calls) cdiaghg:inve : 3.41s CPU 2.29s WALL ( 3077 calls) cdiaghg:para : 5.23s CPU 3.94s WALL ( 6154 calls) Called by h_psi: h_psi:vloc : 286.50s CPU 153.62s WALL ( 3116 calls) h_psi:vnl : 46.48s CPU 25.23s WALL ( 3116 calls) add_vuspsi : 24.91s CPU 13.46s WALL ( 3116 calls) General routines calbec : 30.67s CPU 16.42s WALL ( 3896 calls) fft : 0.83s CPU 0.45s WALL ( 635 calls) ffts : 0.17s CPU 0.08s WALL ( 164 calls) fftw : 336.50s CPU 179.30s WALL ( 903232 calls) interpolate : 0.34s CPU 0.17s WALL ( 164 calls) Parallel routines fft_scatter : 147.78s CPU 79.77s WALL ( 904031 calls) PWSCF : 10m 9.30s CPU 5m46.24s WALL This run was terminated on: 15:48: 4 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=